data_bmse010151 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010151 _Entry.Title ; S_b_G_5_5_G_b_S_A_CH2 ; _Entry.Type . _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2009-09-01 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2010-02-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI 10.13018/BMSE010151 _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 John Ralph . . . . bmse010151 2 Sally Ralph . . . . bmse010151 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 'NMR Database of Lignin and Cell Wall Model Compounds' 'United States Department of Agriculture' USDA bmse010151 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010151 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 132 bmse010151 '1H chemical shifts' 48 bmse010151 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 12 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010151 11 . . 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse010151 10 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010151 9 . . 2012-09-13 2009-05-26 update BMRB 'Added PubChem SID 111678019 to database loop' bmse010151 8 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010151 7 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010151 6 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010151 5 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010151 4 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010151 3 . . 2011-04-04 2009-05-26 update BMRB 'Added Provenance tag to chem_comp' bmse010151 2 . . 2010-12-01 2009-05-26 update BMRB 'Set correct NMR STAR version' bmse010151 1 . . 2010-02-08 2009-05-26 original Author 'Original spectra from USDA' bmse010151 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010151 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR Database of Lignin and Cell Wall Model Compounds. ; _Citation.Status published _Citation.Type internet _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL http://ars.usda.gov/Services/docs.htm?docid=10491 _Citation.Page_first . _Citation.Page_last . _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sally Ralph . A. . . bmse010151 1 2 John Ralph . . . . bmse010151 1 3 Larry Landucci . L. . . bmse010151 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010151 _Assembly.ID 1 _Assembly.Name 'S-b-G-5,5-G-b-S (A = CH2)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 S-b-G-5,5-G-b-S-(A-=-CH2) 1 $entity_1 . . yes native no no . . . bmse010151 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse010151 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'S-b-G-5,5-G-b-S (A = CH2)' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . 1 $chem_comp_1 bmse010151 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 bmse010151 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _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 . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . bmse010151 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 bmse010151 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . bmse010151 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 bmse010151 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name 'S-b-G-5,5-G-b-S (A = CH2)' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C44H50O16/c1-25(45)55-23-31(59-43-35(49-5)13-11-14-36(43)50-6)17-29-19-33(41(57-27(3)47)39(21-29)53-9)34-20-30(22-40(54-10)42(34)58-28(4)48)18-32(24-56-26(2)46)60-44-37(51-7)15-12-16-38(44)52-8/h11-16,19-22,31-32H,17-18,23-24H2,1-10H3/t31-,32-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C44 H50 O16' _Chem_comp.Formula_weight 834.8582 _Chem_comp.Formula_mono_iso_wt_nat 834.3098855586 _Chem_comp.Formula_mono_iso_wt_13C 878.4574984218 _Chem_comp.Formula_mono_iso_wt_15N 834.3098855586 _Chem_comp.Formula_mono_iso_wt_13C_15N 878.4574984218 _Chem_comp.Image_file_name bmse010151.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse010151.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details Tetramers _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'S-b-G-5,5-G-b-S (A = CH2)' synonym bmse010151 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=1/C44H50O16/c1-25(45)55-23-31(59-43-35(49-5)13-11-14-36(43)50-6)17-29-19-33(41(57-27(3)47)39(21-29)53-9)34-20-30(22-40(54-10)42(34)58-28(4)48)18-32(24-56-26(2)46)60-44-37(51-7)15-12-16-38(44)52-8/h11-16,19-22,31-32H,17-18,23-24H2,1-10H3 ; INCHI na na bmse010151 1 ; InChI=1S/C44H50O16/c1-25(45)55-23-31(59-43-35(49-5)13-11-14-36(43)50-6)17-29-19-33(41(57-27(3)47)39(21-29)53-9)34-20-30(22-40(54-10)42(34)58-28(4)48)18-32(24-56-26(2)46)60-44-37(51-7)15-12-16-38(44)52-8/h11-16,19-22,31-32H,17-18,23-24H2,1-10H3/t31-,32-/m0/s1 ; INCHI ALATIS 3.003 bmse010151 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 'S-b-G-5,5-G-b-S (A = CH2)' 'Lignin abbreviation' bmse010151 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical ; CC(=O)OCC(CC1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)CC(COC(C)=O)OC3=C(C=CC=C3OC)OC)OC)OC(C)=O)OC4=C(C=CC=C4OC)OC ; bmse010151 1 Isomeric ; CC(=O)OCC(CC1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)CC(COC(C)=O)OC3=C(C=CC=C3OC)OC)OC)OC(C)=O)OC4=C(C=CC=C4OC)OC ; bmse010151 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . . . AcMe C . . . . . . . . . . . . 275.0014 8.0000 . . . . . . . . . 1 . bmse010151 1 C2 . . . AcMe C . . . . . . . . . . . . 275.0014 372.0000 . . . . . . . . . 2 . bmse010151 1 C3 . . . AcMe C . . . . . . . . . . . . 178.0066 176.0000 . . . . . . . . . 3 . bmse010151 1 C4 . . . AcMe C . . . . . . . . . . . . 371.9962 204.0000 . . . . . . . . . 4 . bmse010151 1 C5 . . . OMe C . . . . . . . . . . . . 420.4922 36.0000 . . . . . . . . . 5 . bmse010151 1 C6 . . . OMe C . . . . . . . . . . . . 347.7454 162.0000 . . . . . . . . . 6 . bmse010151 1 C7 . . . OMe C . . . . . . . . . . . . 129.5078 344.0000 . . . . . . . . . 7 . bmse010151 1 C8 . . . OMe C . . . . . . . . . . . . 202.2546 218.0000 . . . . . . . . . 8 . bmse010151 1 C9 . . . OMe C . . . . . . . . . . . . 226.5026 92.0000 . . . . . . . . . 9 . bmse010151 1 C10 . . . OMe C . . . . . . . . . . . . 323.4974 288.0000 . . . . . . . . . 10 . bmse010151 1 C11 . . . B1 C . . . . . . . . . . . . 420.4922 120.0000 . . . . . . . . . 11 . bmse010151 1 C12 . . . B1 C . . . . . . . . . . . . 129.5078 260.0000 . . . . . . . . . 12 . bmse010151 1 C13 . . . B2 C . . . . . . . . . . . . 420.4922 92.0000 . . . . . . . . . 13 . bmse010151 1 C14 . . . B6 C . . . . . . . . . . . . 396.2442 134.0000 . . . . . . . . . 14 . bmse010151 1 C15 . . . B2 C . . . . . . . . . . . . 129.5078 288.0000 . . . . . . . . . 15 . bmse010151 1 C16 . . . B6 C . . . . . . . . . . . . 153.7558 246.0000 . . . . . . . . . 16 . bmse010151 1 C17 . . . A C . . . . . . . . . . . . 323.4974 120.0000 . . . . . . . . . 17 . bmse010151 1 C18 . . . A C . . . . . . . . . . . . 226.5026 260.0000 . . . . . . . . . 18 . bmse010151 1 C19 . . . A6 C . . . . . . . . . . . . 299.2494 162.0000 . . . . . . . . . 19 . bmse010151 1 C20 . . . A6 C . . . . . . . . . . . . 250.7506 218.0000 . . . . . . . . . 20 . bmse010151 1 C21 . . . A2 C . . . . . . . . . . . . 275.0014 120.0000 . . . . . . . . . 21 . bmse010151 1 C22 . . . A2 C . . . . . . . . . . . . 275.0014 260.0000 . . . . . . . . . 22 . bmse010151 1 C23 . . . G C . . . . . . . . . . . . 299.2494 78.0000 . . . . . . . . . 23 . bmse010151 1 C24 . . . G C . . . . . . . . . . . . 250.7506 302.0000 . . . . . . . . . 24 . bmse010151 1 C25 . . . GAcC=O C . . . . . . . . . . . . 275.0014 36.0000 . . . . . . . . . 25 . bmse010151 1 C26 . . . GAcC=O C . . . . . . . . . . . . 275.0014 344.0000 . . . . . . . . . 26 . bmse010151 1 C27 . . . 4AcC=O C . . . . . . . . . . . . 202.2546 162.0000 . . . . . . . . . 27 . bmse010151 1 C28 . . . 4AcC=O C . . . . . . . . . . . . 347.7454 218.0000 . . . . . . . . . 28 . bmse010151 1 C29 . . . A1 C . . . . . . . . . . . . 299.2494 134.0000 . . . . . . . . . 29 . bmse010151 1 C30 . . . A1 C . . . . . . . . . . . . 250.7506 246.0000 . . . . . . . . . 30 . bmse010151 1 C31 . . . B C . . . . . . . . . . . . 323.4974 92.0000 . . . . . . . . . 31 . bmse010151 1 C32 . . . B C . . . . . . . . . . . . 226.5026 288.0000 . . . . . . . . . 32 . bmse010151 1 C33 . . . A5 C . . . . . . . . . . . . 275.0014 176.0000 . . . . . . . . . 33 . bmse010151 1 C34 . . . A5 C . . . . . . . . . . . . 275.0014 204.0000 . . . . . . . . . 34 . bmse010151 1 C35 . . . B3 C . . . . . . . . . . . . 396.2442 78.0000 . . . . . . . . . 35 . bmse010151 1 C36 . . . B5 C . . . . . . . . . . . . 371.9962 120.0000 . . . . . . . . . 36 . bmse010151 1 C37 . . . B3 C . . . . . . . . . . . . 153.7558 302.0000 . . . . . . . . . 37 . bmse010151 1 C38 . . . B5 C . . . . . . . . . . . . 178.0066 260.0000 . . . . . . . . . 38 . bmse010151 1 C39 . . . A3 C . . . . . . . . . . . . 250.7506 134.0000 . . . . . . . . . 39 . bmse010151 1 C40 . . . A3 C . . . . . . . . . . . . 299.2494 246.0000 . . . . . . . . . 40 . bmse010151 1 C41 . . . A4 C . . . . . . . . . . . . 250.7506 162.0000 . . . . . . . . . 41 . bmse010151 1 C42 . . . A4 C . . . . . . . . . . . . 299.2494 218.0000 . . . . . . . . . 42 . bmse010151 1 C43 . . . B4 C . . . . . . . . . . . . 371.9962 92.0000 . . . . . . . . . 43 . bmse010151 1 C44 . . . B4 C . . . . . . . . . . . . 178.0066 288.0000 . . . . . . . . . 44 . bmse010151 1 O45 . . . . O . . . . . . . . . . . . 250.7506 50.0000 . . . . . . . . . 45 . bmse010151 1 O46 . . . . O . . . . . . . . . . . . 299.2494 330.0000 . . . . . . . . . 46 . bmse010151 1 O47 . . . . O . . . . . . . . . . . . 202.2546 134.0000 . . . . . . . . . 47 . bmse010151 1 O48 . . . . O . . . . . . . . . . . . 347.7454 246.0000 . . . . . . . . . 48 . bmse010151 1 O49 . . . . O . . . . . . . . . . . . 396.2442 50.0000 . . . . . . . . . 49 . bmse010151 1 O50 . . . . O . . . . . . . . . . . . 347.7454 134.0000 . . . . . . . . . 50 . bmse010151 1 O51 . . . . O . . . . . . . . . . . . 153.7558 330.0000 . . . . . . . . . 51 . bmse010151 1 O52 . . . . O . . . . . . . . . . . . 202.2546 246.0000 . . . . . . . . . 52 . bmse010151 1 O53 . . . . O . . . . . . . . . . . . 226.5026 120.0000 . . . . . . . . . 53 . bmse010151 1 O54 . . . . O . . . . . . . . . . . . 323.4974 260.0000 . . . . . . . . . 54 . bmse010151 1 O55 . . . . O . . . . . . . . . . . . 299.2494 50.0000 . . . . . . . . . 55 . bmse010151 1 O56 . . . . O . . . . . . . . . . . . 250.7506 330.0000 . . . . . . . . . 56 . bmse010151 1 O57 . . . . O . . . . . . . . . . . . 226.5026 176.0000 . . . . . . . . . 57 . bmse010151 1 O58 . . . . O . . . . . . . . . . . . 323.4974 204.0000 . . . . . . . . . 58 . bmse010151 1 O59 . . . . O . . . . . . . . . . . . 347.7454 78.0000 . . . . . . . . . 59 . bmse010151 1 O60 . . . . O . . . . . . . . . . . . 202.2546 302.0000 . . . . . . . . . 60 . bmse010151 1 H63 . . . AcMe H . . . . . . . . . . . . 257.6414 8.0000 . . . . . . . . . 61 . bmse010151 1 H61 . . . AcMe H . . . . . . . . . . . . 275.0014 -9.3600 . . . . . . . . . 62 . bmse010151 1 H62 . . . AcMe H . . . . . . . . . . . . 292.3614 8.0000 . . . . . . . . . 63 . bmse010151 1 H64 . . . AcMe H . . . . . . . . . . . . 292.3614 372.0000 . . . . . . . . . 64 . bmse010151 1 H66 . . . AcMe H . . . . . . . . . . . . 275.0014 389.3600 . . . . . . . . . 65 . bmse010151 1 H65 . . . AcMe H . . . . . . . . . . . . 257.6414 372.0000 . . . . . . . . . 66 . bmse010151 1 H68 . . . AcMe H . . . . . . . . . . . . 186.6868 191.0341 . . . . . . . . . 67 . bmse010151 1 H67 . . . AcMe H . . . . . . . . . . . . 162.9725 184.6802 . . . . . . . . . 68 . bmse010151 1 H69 . . . AcMe H . . . . . . . . . . . . 169.3264 160.9659 . . . . . . . . . 69 . bmse010151 1 H71 . . . AcMe H . . . . . . . . . . . . 363.3167 188.9655 . . . . . . . . . 70 . bmse010151 1 H72 . . . AcMe H . . . . . . . . . . . . 387.0307 195.3206 . . . . . . . . . 71 . bmse010151 1 H70 . . . AcMe H . . . . . . . . . . . . 380.6756 219.0345 . . . . . . . . . 72 . bmse010151 1 H75 . . . OMe H . . . . . . . . . . . . 411.8120 20.9659 . . . . . . . . . 73 . bmse010151 1 H74 . . . OMe H . . . . . . . . . . . . 435.5263 27.3198 . . . . . . . . . 74 . bmse010151 1 H73 . . . OMe H . . . . . . . . . . . . 429.1724 51.0341 . . . . . . . . . 75 . bmse010151 1 H78 . . . OMe H . . . . . . . . . . . . 365.1054 162.0000 . . . . . . . . . 76 . bmse010151 1 H76 . . . OMe H . . . . . . . . . . . . 347.7454 179.3600 . . . . . . . . . 77 . bmse010151 1 H77 . . . OMe H . . . . . . . . . . . . 330.3854 162.0000 . . . . . . . . . 78 . bmse010151 1 H79 . . . OMe H . . . . . . . . . . . . 138.1880 359.0341 . . . . . . . . . 79 . bmse010151 1 H80 . . . OMe H . . . . . . . . . . . . 114.4737 352.6802 . . . . . . . . . 80 . bmse010151 1 H81 . . . OMe H . . . . . . . . . . . . 120.8276 328.9659 . . . . . . . . . 81 . bmse010151 1 H82 . . . OMe H . . . . . . . . . . . . 184.8946 218.0000 . . . . . . . . . 82 . bmse010151 1 H84 . . . OMe H . . . . . . . . . . . . 202.2546 200.6400 . . . . . . . . . 83 . bmse010151 1 H83 . . . OMe H . . . . . . . . . . . . 219.6146 218.0000 . . . . . . . . . 84 . bmse010151 1 H86 . . . OMe H . . . . . . . . . . . . 209.1426 92.0000 . . . . . . . . . 85 . bmse010151 1 H85 . . . OMe H . . . . . . . . . . . . 226.5026 74.6400 . . . . . . . . . 86 . bmse010151 1 H87 . . . OMe H . . . . . . . . . . . . 243.8626 92.0000 . . . . . . . . . 87 . bmse010151 1 H89 . . . OMe H . . . . . . . . . . . . 340.8574 288.0000 . . . . . . . . . 88 . bmse010151 1 H90 . . . OMe H . . . . . . . . . . . . 323.4974 305.3600 . . . . . . . . . 89 . bmse010151 1 H88 . . . OMe H . . . . . . . . . . . . 306.1374 288.0000 . . . . . . . . . 90 . bmse010151 1 H91 . . . . H . . . . . . . . . . . . 435.5265 128.6799 . . . . . . . . . 91 . bmse010151 1 H92 . . . . H . . . . . . . . . . . . 114.4735 251.3201 . . . . . . . . . 92 . bmse010151 1 H93 . . . B2 H . . . . . . . . . . . . 435.5265 83.3201 . . . . . . . . . 93 . bmse010151 1 H94 . . . B6 H . . . . . . . . . . . . 396.2442 151.3600 . . . . . . . . . 94 . bmse010151 1 H95 . . . B2 H . . . . . . . . . . . . 114.4735 296.6799 . . . . . . . . . 95 . bmse010151 1 H96 . . . B6 H . . . . . . . . . . . . 153.7554 228.6400 . . . . . . . . . 96 . bmse010151 1 H97 . . . A H . . . . . . . . . . . . 340.5937 116.9854 . . . . . . . . . 97 . bmse010151 1 H98 . . . A H . . . . . . . . . . . . 329.4350 136.3130 . . . . . . . . . 98 . bmse010151 1 H99 . . . A H . . . . . . . . . . . . 209.4063 263.0146 . . . . . . . . . 99 . bmse010151 1 H100 . . . A H . . . . . . . . . . . . 220.5650 243.6870 . . . . . . . . . 100 . bmse010151 1 H101 . . . A6 H . . . . . . . . . . . . 314.2837 170.6799 . . . . . . . . . 101 . bmse010151 1 H102 . . . A6 H . . . . . . . . . . . . 235.7166 209.3197 . . . . . . . . . 102 . bmse010151 1 H103 . . . A2 H . . . . . . . . . . . . 275.0018 102.6400 . . . . . . . . . 103 . bmse010151 1 H104 . . . A2 H . . . . . . . . . . . . 275.0018 277.3600 . . . . . . . . . 104 . bmse010151 1 H105 . . . G H . . . . . . . . . . . . 293.3118 94.3130 . . . . . . . . . 105 . bmse010151 1 H106 . . . G H . . . . . . . . . . . . 282.1531 74.9854 . . . . . . . . . 106 . bmse010151 1 H107 . . . G H . . . . . . . . . . . . 256.6882 285.6870 . . . . . . . . . 107 . bmse010151 1 H108 . . . G H . . . . . . . . . . . . 267.8468 305.0146 . . . . . . . . . 108 . bmse010151 1 H109 . . . B H . . . . . . . . . . . . 338.5317 100.6799 . . . . . . . . . 109 . bmse010151 1 H110 . . . B H . . . . . . . . . . . . 211.4683 279.3201 . . . . . . . . . 110 . bmse010151 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse010151 1 C1 C1 ALATIS bmse010151 1 C10 C10 BMRB bmse010151 1 C10 C10 ALATIS bmse010151 1 C11 C11 BMRB bmse010151 1 C11 C11 ALATIS bmse010151 1 C12 C12 BMRB bmse010151 1 C12 C12 ALATIS bmse010151 1 C13 C13 BMRB bmse010151 1 C13 C13 ALATIS bmse010151 1 C14 C14 BMRB bmse010151 1 C14 C14 ALATIS bmse010151 1 C15 C15 BMRB bmse010151 1 C15 C15 ALATIS bmse010151 1 C16 C16 BMRB bmse010151 1 C16 C16 ALATIS bmse010151 1 C17 C17 BMRB bmse010151 1 C17 C17 ALATIS bmse010151 1 C18 C18 BMRB bmse010151 1 C18 C18 ALATIS bmse010151 1 C19 C19 BMRB bmse010151 1 C19 C19 ALATIS bmse010151 1 C2 C2 BMRB bmse010151 1 C2 C2 ALATIS bmse010151 1 C20 C20 BMRB bmse010151 1 C20 C20 ALATIS bmse010151 1 C21 C21 BMRB bmse010151 1 C21 C21 ALATIS bmse010151 1 C22 C22 BMRB bmse010151 1 C22 C22 ALATIS bmse010151 1 C23 C23 BMRB bmse010151 1 C23 C23 ALATIS bmse010151 1 C24 C24 BMRB bmse010151 1 C24 C24 ALATIS bmse010151 1 C25 C25 BMRB bmse010151 1 C25 C25 ALATIS bmse010151 1 C26 C26 BMRB bmse010151 1 C26 C26 ALATIS bmse010151 1 C27 C27 BMRB bmse010151 1 C27 C27 ALATIS bmse010151 1 C28 C28 BMRB bmse010151 1 C28 C28 ALATIS bmse010151 1 C29 C29 BMRB bmse010151 1 C29 C29 ALATIS bmse010151 1 C3 C3 BMRB bmse010151 1 C3 C3 ALATIS bmse010151 1 C30 C30 BMRB bmse010151 1 C30 C30 ALATIS bmse010151 1 C31 C31 BMRB bmse010151 1 C31 C31 ALATIS bmse010151 1 C32 C32 BMRB bmse010151 1 C32 C32 ALATIS bmse010151 1 C33 C33 BMRB bmse010151 1 C33 C33 ALATIS bmse010151 1 C34 C34 BMRB bmse010151 1 C34 C34 ALATIS bmse010151 1 C35 C35 BMRB bmse010151 1 C35 C35 ALATIS bmse010151 1 C36 C36 BMRB bmse010151 1 C36 C36 ALATIS bmse010151 1 C37 C37 BMRB bmse010151 1 C37 C37 ALATIS bmse010151 1 C38 C38 BMRB bmse010151 1 C38 C38 ALATIS bmse010151 1 C39 C39 BMRB bmse010151 1 C39 C39 ALATIS bmse010151 1 C4 C4 BMRB bmse010151 1 C4 C4 ALATIS bmse010151 1 C40 C40 BMRB bmse010151 1 C40 C40 ALATIS bmse010151 1 C41 C41 BMRB bmse010151 1 C41 C41 ALATIS bmse010151 1 C42 C42 BMRB bmse010151 1 C42 C42 ALATIS bmse010151 1 C43 C43 BMRB bmse010151 1 C43 C43 ALATIS bmse010151 1 C44 C44 BMRB bmse010151 1 C44 C44 ALATIS bmse010151 1 C5 C5 BMRB bmse010151 1 C5 C5 ALATIS bmse010151 1 C6 C6 BMRB bmse010151 1 C6 C6 ALATIS bmse010151 1 C7 C7 BMRB bmse010151 1 C7 C7 ALATIS bmse010151 1 C8 C8 BMRB bmse010151 1 C8 C8 ALATIS bmse010151 1 C9 C9 BMRB bmse010151 1 C9 C9 ALATIS bmse010151 1 H100 H100 BMRB bmse010151 1 H100 H100 ALATIS bmse010151 1 H101 H101 BMRB bmse010151 1 H101 H101 ALATIS bmse010151 1 H102 H102 BMRB bmse010151 1 H102 H102 ALATIS bmse010151 1 H103 H103 BMRB bmse010151 1 H103 H103 ALATIS bmse010151 1 H104 H104 BMRB bmse010151 1 H104 H104 ALATIS bmse010151 1 H105 H105 BMRB bmse010151 1 H105 H105 ALATIS bmse010151 1 H106 H106 BMRB bmse010151 1 H106 H106 ALATIS bmse010151 1 H107 H107 BMRB bmse010151 1 H107 H107 ALATIS bmse010151 1 H108 H108 BMRB bmse010151 1 H108 H108 ALATIS bmse010151 1 H109 H109 BMRB bmse010151 1 H109 H109 ALATIS bmse010151 1 H110 H110 BMRB bmse010151 1 H110 H110 ALATIS bmse010151 1 H61 H62 BMRB bmse010151 1 H61 H61 ALATIS bmse010151 1 H62 H63 BMRB bmse010151 1 H62 H62 ALATIS bmse010151 1 H63 H61 BMRB bmse010151 1 H63 H63 ALATIS bmse010151 1 H64 H64 BMRB bmse010151 1 H64 H64 ALATIS bmse010151 1 H65 H66 BMRB bmse010151 1 H65 H65 ALATIS bmse010151 1 H66 H65 BMRB bmse010151 1 H66 H66 ALATIS bmse010151 1 H67 H68 BMRB bmse010151 1 H67 H67 ALATIS bmse010151 1 H68 H67 BMRB bmse010151 1 H68 H68 ALATIS bmse010151 1 H69 H69 BMRB bmse010151 1 H69 H69 ALATIS bmse010151 1 H70 H72 BMRB bmse010151 1 H70 H70 ALATIS bmse010151 1 H71 H70 BMRB bmse010151 1 H71 H71 ALATIS bmse010151 1 H72 H71 BMRB bmse010151 1 H72 H72 ALATIS bmse010151 1 H73 H75 BMRB bmse010151 1 H73 H73 ALATIS bmse010151 1 H74 H74 BMRB bmse010151 1 H74 H74 ALATIS bmse010151 1 H75 H73 BMRB bmse010151 1 H75 H75 ALATIS bmse010151 1 H76 H77 BMRB bmse010151 1 H76 H76 ALATIS bmse010151 1 H77 H78 BMRB bmse010151 1 H77 H77 ALATIS bmse010151 1 H78 H76 BMRB bmse010151 1 H78 H78 ALATIS bmse010151 1 H79 H79 BMRB bmse010151 1 H79 H79 ALATIS bmse010151 1 H80 H80 BMRB bmse010151 1 H80 H80 ALATIS bmse010151 1 H81 H81 BMRB bmse010151 1 H81 H81 ALATIS bmse010151 1 H82 H82 BMRB bmse010151 1 H82 H82 ALATIS bmse010151 1 H83 H84 BMRB bmse010151 1 H83 H83 ALATIS bmse010151 1 H84 H83 BMRB bmse010151 1 H84 H84 ALATIS bmse010151 1 H85 H86 BMRB bmse010151 1 H85 H85 ALATIS bmse010151 1 H86 H85 BMRB bmse010151 1 H86 H86 ALATIS bmse010151 1 H87 H87 BMRB bmse010151 1 H87 H87 ALATIS bmse010151 1 H88 H90 BMRB bmse010151 1 H88 H88 ALATIS bmse010151 1 H89 H88 BMRB bmse010151 1 H89 H89 ALATIS bmse010151 1 H90 H89 BMRB bmse010151 1 H90 H90 ALATIS bmse010151 1 H91 H91 BMRB bmse010151 1 H91 H91 ALATIS bmse010151 1 H92 H92 BMRB bmse010151 1 H92 H92 ALATIS bmse010151 1 H93 H93 BMRB bmse010151 1 H93 H93 ALATIS bmse010151 1 H94 H94 BMRB bmse010151 1 H94 H94 ALATIS bmse010151 1 H95 H95 BMRB bmse010151 1 H95 H95 ALATIS bmse010151 1 H96 H96 BMRB bmse010151 1 H96 H96 ALATIS bmse010151 1 H97 H97 BMRB bmse010151 1 H97 H97 ALATIS bmse010151 1 H98 H98 BMRB bmse010151 1 H98 H98 ALATIS bmse010151 1 H99 H99 BMRB bmse010151 1 H99 H99 ALATIS bmse010151 1 O45 O45 BMRB bmse010151 1 O45 O45 ALATIS bmse010151 1 O46 O46 BMRB bmse010151 1 O46 O46 ALATIS bmse010151 1 O47 O47 BMRB bmse010151 1 O47 O47 ALATIS bmse010151 1 O48 O48 BMRB bmse010151 1 O48 O48 ALATIS bmse010151 1 O49 O49 BMRB bmse010151 1 O49 O49 ALATIS bmse010151 1 O50 O50 BMRB bmse010151 1 O50 O50 ALATIS bmse010151 1 O51 O51 BMRB bmse010151 1 O51 O51 ALATIS bmse010151 1 O52 O52 BMRB bmse010151 1 O52 O52 ALATIS bmse010151 1 O53 O53 BMRB bmse010151 1 O53 O53 ALATIS bmse010151 1 O54 O54 BMRB bmse010151 1 O54 O54 ALATIS bmse010151 1 O55 O55 BMRB bmse010151 1 O55 O55 ALATIS bmse010151 1 O56 O56 BMRB bmse010151 1 O56 O56 ALATIS bmse010151 1 O57 O57 BMRB bmse010151 1 O57 O57 ALATIS bmse010151 1 O58 O58 BMRB bmse010151 1 O58 O58 ALATIS bmse010151 1 O59 O59 BMRB bmse010151 1 O59 O59 ALATIS bmse010151 1 O60 O60 BMRB bmse010151 1 O60 O60 ALATIS bmse010151 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C25 . . . . bmse010151 1 2 covalent SING C2 C26 . . . . bmse010151 1 3 covalent SING C3 C27 . . . . bmse010151 1 4 covalent SING C4 C28 . . . . bmse010151 1 5 covalent SING C5 O49 . . . . bmse010151 1 6 covalent SING C6 O50 . . . . bmse010151 1 7 covalent SING C7 O51 . . . . bmse010151 1 8 covalent SING C8 O52 . . . . bmse010151 1 9 covalent SING C9 O53 . . . . bmse010151 1 10 covalent SING C10 O54 . . . . bmse010151 1 11 covalent DOUB C11 C13 . . . . bmse010151 1 12 covalent SING C11 C14 . . . . bmse010151 1 13 covalent DOUB C12 C15 . . . . bmse010151 1 14 covalent SING C12 C16 . . . . bmse010151 1 15 covalent SING C13 C35 . . . . bmse010151 1 16 covalent DOUB C14 C36 . . . . bmse010151 1 17 covalent SING C15 C37 . . . . bmse010151 1 18 covalent DOUB C16 C38 . . . . bmse010151 1 19 covalent SING C17 C29 . . . . bmse010151 1 20 covalent SING C17 C31 . . . . bmse010151 1 21 covalent SING C18 C30 . . . . bmse010151 1 22 covalent SING C18 C32 . . . . bmse010151 1 23 covalent DOUB C19 C29 . . . . bmse010151 1 24 covalent SING C19 C33 . . . . bmse010151 1 25 covalent DOUB C20 C30 . . . . bmse010151 1 26 covalent SING C20 C34 . . . . bmse010151 1 27 covalent SING C21 C29 . . . . bmse010151 1 28 covalent DOUB C21 C39 . . . . bmse010151 1 29 covalent SING C22 C30 . . . . bmse010151 1 30 covalent DOUB C22 C40 . . . . bmse010151 1 31 covalent SING C23 C31 . . . . bmse010151 1 32 covalent SING C23 O55 . . . . bmse010151 1 33 covalent SING C24 C32 . . . . bmse010151 1 34 covalent SING C24 O56 . . . . bmse010151 1 35 covalent DOUB C25 O45 . . . . bmse010151 1 36 covalent SING C25 O55 . . . . bmse010151 1 37 covalent DOUB C26 O46 . . . . bmse010151 1 38 covalent SING C26 O56 . . . . bmse010151 1 39 covalent DOUB C27 O47 . . . . bmse010151 1 40 covalent SING C27 O57 . . . . bmse010151 1 41 covalent DOUB C28 O48 . . . . bmse010151 1 42 covalent SING C28 O58 . . . . bmse010151 1 43 covalent SING C31 O59 . . . . bmse010151 1 44 covalent SING C32 O60 . . . . bmse010151 1 45 covalent SING C33 C34 . . . . bmse010151 1 46 covalent DOUB C33 C41 . . . . bmse010151 1 47 covalent DOUB C34 C42 . . . . bmse010151 1 48 covalent DOUB C35 C43 . . . . bmse010151 1 49 covalent SING C35 O49 . . . . bmse010151 1 50 covalent SING C36 C43 . . . . bmse010151 1 51 covalent SING C36 O50 . . . . bmse010151 1 52 covalent DOUB C37 C44 . . . . bmse010151 1 53 covalent SING C37 O51 . . . . bmse010151 1 54 covalent SING C38 C44 . . . . bmse010151 1 55 covalent SING C38 O52 . . . . bmse010151 1 56 covalent SING C39 C41 . . . . bmse010151 1 57 covalent SING C39 O53 . . . . bmse010151 1 58 covalent SING C40 C42 . . . . bmse010151 1 59 covalent SING C40 O54 . . . . bmse010151 1 60 covalent SING C41 O57 . . . . bmse010151 1 61 covalent SING C42 O58 . . . . bmse010151 1 62 covalent SING C43 O59 . . . . bmse010151 1 63 covalent SING C44 O60 . . . . bmse010151 1 64 covalent SING C1 H63 . . . . bmse010151 1 65 covalent SING C1 H61 . . . . bmse010151 1 66 covalent SING C1 H62 . . . . bmse010151 1 67 covalent SING C2 H64 . . . . bmse010151 1 68 covalent SING C2 H66 . . . . bmse010151 1 69 covalent SING C2 H65 . . . . bmse010151 1 70 covalent SING C3 H68 . . . . bmse010151 1 71 covalent SING C3 H67 . . . . bmse010151 1 72 covalent SING C3 H69 . . . . bmse010151 1 73 covalent SING C4 H71 . . . . bmse010151 1 74 covalent SING C4 H72 . . . . bmse010151 1 75 covalent SING C4 H70 . . . . bmse010151 1 76 covalent SING C5 H75 . . . . bmse010151 1 77 covalent SING C5 H74 . . . . bmse010151 1 78 covalent SING C5 H73 . . . . bmse010151 1 79 covalent SING C6 H78 . . . . bmse010151 1 80 covalent SING C6 H76 . . . . bmse010151 1 81 covalent SING C6 H77 . . . . bmse010151 1 82 covalent SING C7 H79 . . . . bmse010151 1 83 covalent SING C7 H80 . . . . bmse010151 1 84 covalent SING C7 H81 . . . . bmse010151 1 85 covalent SING C8 H82 . . . . bmse010151 1 86 covalent SING C8 H84 . . . . bmse010151 1 87 covalent SING C8 H83 . . . . bmse010151 1 88 covalent SING C9 H86 . . . . bmse010151 1 89 covalent SING C9 H85 . . . . bmse010151 1 90 covalent SING C9 H87 . . . . bmse010151 1 91 covalent SING C10 H89 . . . . bmse010151 1 92 covalent SING C10 H90 . . . . bmse010151 1 93 covalent SING C10 H88 . . . . bmse010151 1 94 covalent SING C11 H91 . . . . bmse010151 1 95 covalent SING C12 H92 . . . . bmse010151 1 96 covalent SING C13 H93 . . . . bmse010151 1 97 covalent SING C14 H94 . . . . bmse010151 1 98 covalent SING C15 H95 . . . . bmse010151 1 99 covalent SING C16 H96 . . . . bmse010151 1 100 covalent SING C17 H97 . . . . bmse010151 1 101 covalent SING C17 H98 . . . . bmse010151 1 102 covalent SING C18 H99 . . . . bmse010151 1 103 covalent SING C18 H100 . . . . bmse010151 1 104 covalent SING C19 H101 . . . . bmse010151 1 105 covalent SING C20 H102 . . . . bmse010151 1 106 covalent SING C21 H103 . . . . bmse010151 1 107 covalent SING C22 H104 . . . . bmse010151 1 108 covalent SING C23 H105 . . . . bmse010151 1 109 covalent SING C23 H106 . . . . bmse010151 1 110 covalent SING C24 H107 . . . . bmse010151 1 111 covalent SING C24 H108 . . . . bmse010151 1 112 covalent SING C31 H109 . . . . bmse010151 1 113 covalent SING C32 H110 . . . . bmse010151 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111678019 sid . 'S-b-G-5,5-G-b-S (A = CH2)' . 'matching entry' . bmse010151 1 yes USDA_NMR_database 224 'Compound Number' . 'S-b-G-5,5-G-b-S (A = CH2)' . 'matching entry' . bmse010151 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 bmse010151 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010151 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'S-b-G-5,5-G-b-S (A = CH2)' 'natural abundance' . . 1 $entity_1 . Solute 88 . . mg/ml . 'Sally Ralph' 'S-b-G-5,5-G-b-S (A = CH2)' n/a bmse010151 1 2 CDCl3 . . . 1 . . Solvent 100 . . % . . . . bmse010151 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010151 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'S-b-G-5,5-G-b-S (A = CH2)' 'natural abundance' . . 1 $entity_1 . Solute 88 . . mg/ml . 'Sally Ralph' 'S-b-G-5,5-G-b-S (A = CH2)' n/a bmse010151 2 2 acetone '100% deuterated' . . 1 . . Solvent 100 . . % . . . . bmse010151 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010151 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'S-b-G-5,5-G-b-S (A = CH2)' 'natural abundance' . . 1 $entity_1 . Solute 88 . . mg/ml . 'Sally Ralph' 'S-b-G-5,5-G-b-S (A = CH2)' n/a bmse010151 3 2 DMSO '100% deuterated' . . 1 . . Solvent 100 . . % . . . . bmse010151 3 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 bmse010151 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a . pH bmse010151 1 temperature 297 . K bmse010151 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010151 _Software.ID 1 _Software.Type . _Software.Name X-WINNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . bmse010151 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010151 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010151 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 250 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010151 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 13C' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_250 . . . . . . . . . . . . . . . . bmse010151 1 2 '1D 1H' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_250 . . . . . . . . . . . . . . . . bmse010151 1 3 '1D 13C' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_250 . . . . . . . . . . . . . . . . bmse010151 1 4 '1D 13C' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_250 . . . . . . . . . . . . . . . . bmse010151 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID bmse010151 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 CDCl3 'solvent carbon' . . . . ppm 77.00 internal direct . . . . . . bmse010151 1 H 1 CDCl3 'residual solvent proton' . . . . ppm 7.24 internal direct 1.000000000 . . . . . bmse010151 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID bmse010151 _Chem_shift_reference.ID 2 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 Acetone-d6 'solvent methyl carbon' . . . . ppm 29.83 internal direct . . . . . . bmse010151 2 H 1 Acetone-d6 'residual solvent methyl proton' . . . . ppm 2.04 internal direct 1.000000000 . . . . . bmse010151 2 stop_ save_ save_chem_shift_reference_3 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_3 _Chem_shift_reference.Entry_ID bmse010151 _Chem_shift_reference.ID 3 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DMSO-d6 'solvent methyl carbon' . . . . ppm 39.50 internal direct . . . . . . bmse010151 3 H 1 DMSO-d6 'residual solvent methyl proton' . . . . ppm 2.49 internal direct 1.000000000 . . . . . bmse010151 3 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID bmse010151 _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_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 13C' 1 $sample_1 . bmse010151 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . bmse010151 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . . 1 1 . 1 C1 C 13 20.34 . . 4 . . . . . . . AcMe . bmse010151 1 2 . . 1 1 . 1 C2 C 13 20.34 . . 4 . . . . . . . AcMe . bmse010151 1 3 . . 1 1 . 1 C3 C 13 20.80 . . 4 . . . . . . . AcMe . bmse010151 1 4 . . 1 1 . 1 C4 C 13 20.80 . . 4 . . . . . . . AcMe . bmse010151 1 5 . . 1 1 . 1 C17 C 13 38.29 . . 1 . . . . . . . A . bmse010151 1 6 . . 1 1 . 1 C18 C 13 38.29 . . 1 . . . . . . . A . bmse010151 1 7 . . 1 1 . 1 C5 C 13 56.00 . . 1 . . . . . . . OMe . bmse010151 1 8 . . 1 1 . 1 C6 C 13 56.00 . . 1 . . . . . . . OMe . bmse010151 1 9 . . 1 1 . 1 C7 C 13 56.00 . . 1 . . . . . . . OMe . bmse010151 1 10 . . 1 1 . 1 C8 C 13 56.00 . . 1 . . . . . . . OMe . bmse010151 1 11 . . 1 1 . 1 C9 C 13 56.00 . . 1 . . . . . . . OMe . bmse010151 1 12 . . 1 1 . 1 C10 C 13 56.00 . . 1 . . . . . . . OMe . bmse010151 1 13 . . 1 1 . 1 C23 C 13 65.26 . . 1 . . . . . . . G . bmse010151 1 14 . . 1 1 . 1 C24 C 13 65.26 . . 1 . . . . . . . G . bmse010151 1 15 . . 1 1 . 1 C31 C 13 80.43 . . 1 . . . . . . . B . bmse010151 1 16 . . 1 1 . 1 C32 C 13 80.43 . . 1 . . . . . . . B . bmse010151 1 17 . . 1 1 . 1 C13 C 13 105.31 . . 1 . . . . . . . B2 . bmse010151 1 18 . . 1 1 . 1 C15 C 13 105.31 . . 1 . . . . . . . B2 . bmse010151 1 19 . . 1 1 . 1 C14 C 13 105.31 . . 1 . . . . . . . B6 . bmse010151 1 20 . . 1 1 . 1 C16 C 13 105.31 . . 1 . . . . . . . B6 . bmse010151 1 21 . . 1 1 . 1 C21 C 13 113.43 . . 1 . . . . . . . A2 . bmse010151 1 22 . . 1 1 . 1 C22 C 13 113.43 . . 1 . . . . . . . A2 . bmse010151 1 23 . . 1 1 . 1 C19 C 13 128.48 . . 1 . . . . . . . A6 . bmse010151 1 24 . . 1 1 . 1 C20 C 13 128.48 . . 1 . . . . . . . A6 . bmse010151 1 25 . . 1 1 . 1 C11 C 13 123.92 . . 1 . . . . . . . B1 . bmse010151 1 26 . . 1 1 . 1 C12 C 13 123.92 . . 1 . . . . . . . B1 . bmse010151 1 27 . . 1 1 . 1 C33 C 13 131.10 . . 1 . . . . . . . A5 . bmse010151 1 28 . . 1 1 . 1 C34 C 13 131.10 . . 1 . . . . . . . A5 . bmse010151 1 29 . . 1 1 . 1 C43 C 13 136.00 . . 1 . . . . . . . B4 . bmse010151 1 30 . . 1 1 . 1 C44 C 13 136.00 . . 1 . . . . . . . B4 . bmse010151 1 31 . . 1 1 . 1 C29 C 13 136.19 . . 1 . . . . . . . A1 . bmse010151 1 32 . . 1 1 . 1 C30 C 13 136.19 . . 1 . . . . . . . A1 . bmse010151 1 33 . . 1 1 . 1 C41 C 13 136.19 . . 1 . . . . . . . A4 . bmse010151 1 34 . . 1 1 . 1 C42 C 13 136.19 . . 1 . . . . . . . A4 . bmse010151 1 35 . . 1 1 . 1 C39 C 13 151.02 . . 1 . . . . . . . A3 . bmse010151 1 36 . . 1 1 . 1 C40 C 13 151.02 . . 1 . . . . . . . A3 . bmse010151 1 37 . . 1 1 . 1 C35 C 13 153.17 . . 1 . . . . . . . B3 . bmse010151 1 38 . . 1 1 . 1 C37 C 13 153.17 . . 1 . . . . . . . B3 . bmse010151 1 39 . . 1 1 . 1 C36 C 13 153.17 . . 1 . . . . . . . B5 . bmse010151 1 40 . . 1 1 . 1 C38 C 13 153.17 . . 1 . . . . . . . B5 . bmse010151 1 41 . . 1 1 . 1 C27 C 13 168.68 . . 1 . . . . . . . 4AcC=O . bmse010151 1 42 . . 1 1 . 1 C28 C 13 168.68 . . 1 . . . . . . . 4AcC=O . bmse010151 1 43 . . 1 1 . 1 C25 C 13 170.82 . . 1 . . . . . . . GAcC=O . bmse010151 1 44 . . 1 1 . 1 C26 C 13 170.82 . . 1 . . . . . . . GAcC=O . bmse010151 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 bmse010151 1 1 2 bmse010151 1 1 3 bmse010151 1 1 4 bmse010151 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID bmse010151 _Assigned_chem_shift_list.ID 2 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '1D 1H' 2 $sample_2 . bmse010151 2 3 '1D 13C' 2 $sample_2 . bmse010151 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . bmse010151 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . . 1 1 . 1 C1 C 13 20.32 . . 4 . . . . . . . AcMe . bmse010151 2 2 . . 1 1 . 1 C2 C 13 20.32 . . 4 . . . . . . . AcMe . bmse010151 2 3 . . 1 1 . 1 C3 C 13 20.68 . . 4 . . . . . . . AcMe . bmse010151 2 4 . . 1 1 . 1 C4 C 13 20.68 . . 4 . . . . . . . AcMe . bmse010151 2 5 . . 1 1 . 1 C17 C 13 38.90 . . 1 . . . . . . . A . bmse010151 2 6 . . 1 1 . 1 C18 C 13 38.90 . . 1 . . . . . . . A . bmse010151 2 7 . . 1 1 . 1 C5 C 13 56.33 . . 1 . . . . . . . OMe . bmse010151 2 8 . . 1 1 . 1 C6 C 13 56.33 . . 1 . . . . . . . OMe . bmse010151 2 9 . . 1 1 . 1 C7 C 13 56.33 . . 1 . . . . . . . OMe . bmse010151 2 10 . . 1 1 . 1 C8 C 13 56.33 . . 1 . . . . . . . OMe . bmse010151 2 11 . . 1 1 . 1 C9 C 13 56.33 . . 1 . . . . . . . OMe . bmse010151 2 12 . . 1 1 . 1 C10 C 13 56.33 . . 1 . . . . . . . OMe . bmse010151 2 13 . . 1 1 . 1 C23 C 13 65.69 . . 1 . . . . . . . G . bmse010151 2 14 . . 1 1 . 1 C24 C 13 65.69 . . 1 . . . . . . . G . bmse010151 2 15 . . 1 1 . 1 C31 C 13 80.91 . . 1 . . . . . . . B . bmse010151 2 16 . . 1 1 . 1 C32 C 13 80.91 . . 1 . . . . . . . B . bmse010151 2 17 . . 1 1 . 1 C13 C 13 106.27 . . 1 . . . . . . . B2 . bmse010151 2 18 . . 1 1 . 1 C15 C 13 106.27 . . 1 . . . . . . . B2 . bmse010151 2 19 . . 1 1 . 1 C14 C 13 106.27 . . 1 . . . . . . . B6 . bmse010151 2 20 . . 1 1 . 1 C16 C 13 106.27 . . 1 . . . . . . . B6 . bmse010151 2 21 . . 1 1 . 1 C21 C 13 114.11 . . 1 . . . . . . . A2 . bmse010151 2 22 . . 1 1 . 1 C22 C 13 114.11 . . 1 . . . . . . . A2 . bmse010151 2 23 . . 1 1 . 1 C19 C 13 124.07 . . 1 . . . . . . . A6 . bmse010151 2 24 . . 1 1 . 1 C20 C 13 124.07 . . 1 . . . . . . . A6 . bmse010151 2 25 . . 1 1 . 1 C11 C 13 124.57 . . 1 . . . . . . . B1 . bmse010151 2 26 . . 1 1 . 1 C12 C 13 124.57 . . 1 . . . . . . . B1 . bmse010151 2 27 . . 1 1 . 1 C33 C 13 131.92 . . 1 . . . . . . . A5 . bmse010151 2 28 . . 1 1 . 1 C34 C 13 131.92 . . 1 . . . . . . . A5 . bmse010151 2 29 . . 1 1 . 1 C43 C 13 137.04 . . 1 . . . . . . . B4 . bmse010151 2 30 . . 1 1 . 1 C44 C 13 137.04 . . 1 . . . . . . . B4 . bmse010151 2 31 . . 1 1 . 1 C29 C 13 137.04 . . 1 . . . . . . . A1 . bmse010151 2 32 . . 1 1 . 1 C30 C 13 137.04 . . 1 . . . . . . . A1 . bmse010151 2 33 . . 1 1 . 1 C41 C 13 137.04 . . 1 . . . . . . . A4 . bmse010151 2 34 . . 1 1 . 1 C42 C 13 137.04 . . 1 . . . . . . . A4 . bmse010151 2 35 . . 1 1 . 1 C39 C 13 152.12 . . 1 . . . . . . . A3 . bmse010151 2 36 . . 1 1 . 1 C40 C 13 152.12 . . 1 . . . . . . . A3 . bmse010151 2 37 . . 1 1 . 1 C35 C 13 154.64 . . 1 . . . . . . . B3 . bmse010151 2 38 . . 1 1 . 1 C37 C 13 154.64 . . 1 . . . . . . . B3 . bmse010151 2 39 . . 1 1 . 1 C36 C 13 154.64 . . 1 . . . . . . . B5 . bmse010151 2 40 . . 1 1 . 1 C38 C 13 154.64 . . 1 . . . . . . . B5 . bmse010151 2 41 . . 1 1 . 1 C27 C 13 168.80 . . 1 . . . . . . . 4AcC=O . bmse010151 2 42 . . 1 1 . 1 C28 C 13 168.80 . . 1 . . . . . . . 4AcC=O . bmse010151 2 43 . . 1 1 . 1 C25 C 13 170.80 . . 1 . . . . . . . GAcC=O . bmse010151 2 44 . . 1 1 . 1 C26 C 13 170.80 . . 1 . . . . . . . GAcC=O . bmse010151 2 45 . . 1 1 . 1 H63 H 1 1.93 . . 4 . . . . . . . AcMe . bmse010151 2 46 . . 1 1 . 1 H61 H 1 1.93 . . 4 . . . . . . . AcMe . bmse010151 2 47 . . 1 1 . 1 H62 H 1 1.93 . . 4 . . . . . . . AcMe . bmse010151 2 48 . . 1 1 . 1 H64 H 1 1.93 . . 4 . . . . . . . AcMe . bmse010151 2 49 . . 1 1 . 1 H66 H 1 1.93 . . 4 . . . . . . . AcMe . bmse010151 2 50 . . 1 1 . 1 H65 H 1 1.93 . . 4 . . . . . . . AcMe . bmse010151 2 51 . . 1 1 . 1 H68 H 1 1.99 . . 4 . . . . . . . AcMe . bmse010151 2 52 . . 1 1 . 1 H67 H 1 1.99 . . 4 . . . . . . . AcMe . bmse010151 2 53 . . 1 1 . 1 H69 H 1 1.99 . . 4 . . . . . . . AcMe . bmse010151 2 54 . . 1 1 . 1 H71 H 1 1.99 . . 4 . . . . . . . AcMe . bmse010151 2 55 . . 1 1 . 1 H72 H 1 1.99 . . 4 . . . . . . . AcMe . bmse010151 2 56 . . 1 1 . 1 H70 H 1 1.99 . . 4 . . . . . . . AcMe . bmse010151 2 57 . . 1 1 . 1 H97 H 1 3.07 . . 1 . . . . . . . A . bmse010151 2 58 . . 1 1 . 1 H98 H 1 3.07 . . 1 . . . . . . . A . bmse010151 2 59 . . 1 1 . 1 H99 H 1 3.07 . . 1 . . . . . . . A . bmse010151 2 60 . . 1 1 . 1 H100 H 1 3.07 . . 1 . . . . . . . A . bmse010151 2 61 . . 1 1 . 1 H75 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 62 . . 1 1 . 1 H74 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 63 . . 1 1 . 1 H73 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 64 . . 1 1 . 1 H78 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 65 . . 1 1 . 1 H76 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 66 . . 1 1 . 1 H77 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 67 . . 1 1 . 1 H79 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 68 . . 1 1 . 1 H80 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 69 . . 1 1 . 1 H81 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 70 . . 1 1 . 1 H82 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 71 . . 1 1 . 1 H84 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 72 . . 1 1 . 1 H83 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 73 . . 1 1 . 1 H86 H 1 3.82 . . 4 . . . . . . . OMe . bmse010151 2 74 . . 1 1 . 1 H85 H 1 3.82 . . 4 . . . . . . . OMe . bmse010151 2 75 . . 1 1 . 1 H87 H 1 3.82 . . 4 . . . . . . . OMe . bmse010151 2 76 . . 1 1 . 1 H89 H 1 3.82 . . 4 . . . . . . . OMe . bmse010151 2 77 . . 1 1 . 1 H90 H 1 3.82 . . 4 . . . . . . . OMe . bmse010151 2 78 . . 1 1 . 1 H88 H 1 3.82 . . 4 . . . . . . . OMe . bmse010151 2 79 . . 1 1 . 1 H105 H 1 4.14 . . 1 . . . . . . . G . bmse010151 2 80 . . 1 1 . 1 H106 H 1 4.14 . . 1 . . . . . . . G . bmse010151 2 81 . . 1 1 . 1 H107 H 1 4.14 . . 1 . . . . . . . G . bmse010151 2 82 . . 1 1 . 1 H108 H 1 4.14 . . 1 . . . . . . . G . bmse010151 2 83 . . 1 1 . 1 H109 H 1 4.51 . . 1 . . . . . . . B . bmse010151 2 84 . . 1 1 . 1 H110 H 1 4.51 . . 1 . . . . . . . B . bmse010151 2 85 . . 1 1 . 1 H93 H 1 6.62 . . 1 . . . . . . . B2 . bmse010151 2 86 . . 1 1 . 1 H95 H 1 6.62 . . 1 . . . . . . . B2 . bmse010151 2 87 . . 1 1 . 1 H94 H 1 6.62 . . 1 . . . . . . . B6 . bmse010151 2 88 . . 1 1 . 1 H96 H 1 6.62 . . 1 . . . . . . . B6 . bmse010151 2 89 . . 1 1 . 1 H101 H 1 6.76 . . 1 . . . . . . . A6 . bmse010151 2 90 . . 1 1 . 1 H102 H 1 6.76 . . 1 . . . . . . . A6 . bmse010151 2 91 . . 1 1 . 1 H103 H 1 7.09 . . 1 . . . . . . . A2 . bmse010151 2 92 . . 1 1 . 1 H104 H 1 7.09 . . 1 . . . . . . . A2 . bmse010151 2 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 bmse010151 2 1 2 bmse010151 2 1 3 bmse010151 2 1 4 bmse010151 2 2 45 bmse010151 2 2 46 bmse010151 2 2 47 bmse010151 2 2 48 bmse010151 2 2 49 bmse010151 2 2 50 bmse010151 2 2 51 bmse010151 2 2 52 bmse010151 2 2 53 bmse010151 2 2 54 bmse010151 2 2 55 bmse010151 2 2 56 bmse010151 2 3 61 bmse010151 2 3 62 bmse010151 2 3 63 bmse010151 2 3 64 bmse010151 2 3 65 bmse010151 2 3 66 bmse010151 2 3 67 bmse010151 2 3 68 bmse010151 2 3 69 bmse010151 2 3 70 bmse010151 2 3 71 bmse010151 2 3 72 bmse010151 2 3 73 bmse010151 2 3 74 bmse010151 2 3 75 bmse010151 2 3 76 bmse010151 2 3 77 bmse010151 2 3 78 bmse010151 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID bmse010151 _Assigned_chem_shift_list.ID 3 _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 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '1D 13C' 3 $sample_3 . bmse010151 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . bmse010151 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . . 1 1 . 1 C1 C 13 19.88 . . 4 . . . . . . . AcMe . bmse010151 3 2 . . 1 1 . 1 C2 C 13 19.88 . . 4 . . . . . . . AcMe . bmse010151 3 3 . . 1 1 . 1 C3 C 13 20.35 . . 4 . . . . . . . AcMe . bmse010151 3 4 . . 1 1 . 1 C4 C 13 20.35 . . 4 . . . . . . . AcMe . bmse010151 3 5 . . 1 1 . 1 C17 C 13 37.58 . . 1 . . . . . . . A . bmse010151 3 6 . . 1 1 . 1 C18 C 13 37.58 . . 1 . . . . . . . A . bmse010151 3 7 . . 1 1 . 1 C5 C 13 55.71 . . 4 . . . . . . . OMe . bmse010151 3 8 . . 1 1 . 1 C6 C 13 55.71 . . 4 . . . . . . . OMe . bmse010151 3 9 . . 1 1 . 1 C7 C 13 55.71 . . 4 . . . . . . . OMe . bmse010151 3 10 . . 1 1 . 1 C8 C 13 55.71 . . 4 . . . . . . . OMe . bmse010151 3 11 . . 1 1 . 1 C9 C 13 55.84 . . 4 . . . . . . . OMe . bmse010151 3 12 . . 1 1 . 1 C10 C 13 55.84 . . 4 . . . . . . . OMe . bmse010151 3 13 . . 1 1 . 1 C23 C 13 64.70 . . 1 . . . . . . . G . bmse010151 3 14 . . 1 1 . 1 C24 C 13 64.70 . . 1 . . . . . . . G . bmse010151 3 15 . . 1 1 . 1 C31 C 13 79.49 . . 1 . . . . . . . B . bmse010151 3 16 . . 1 1 . 1 C32 C 13 79.49 . . 1 . . . . . . . B . bmse010151 3 17 . . 1 1 . 1 C13 C 13 105.42 . . 1 . . . . . . . B2 . bmse010151 3 18 . . 1 1 . 1 C15 C 13 105.42 . . 1 . . . . . . . B2 . bmse010151 3 19 . . 1 1 . 1 C14 C 13 105.42 . . 1 . . . . . . . B6 . bmse010151 3 20 . . 1 1 . 1 C16 C 13 105.42 . . 1 . . . . . . . B6 . bmse010151 3 21 . . 1 1 . 1 C21 C 13 113.29 . . 1 . . . . . . . A2 . bmse010151 3 22 . . 1 1 . 1 C22 C 13 113.29 . . 1 . . . . . . . A2 . bmse010151 3 23 . . 1 1 . 1 C19 C 13 122.66 . . 1 . . . . . . . A6 . bmse010151 3 24 . . 1 1 . 1 C20 C 13 122.66 . . 1 . . . . . . . A6 . bmse010151 3 25 . . 1 1 . 1 C11 C 13 123.70 . . 1 . . . . . . . B1 . bmse010151 3 26 . . 1 1 . 1 C12 C 13 123.70 . . 1 . . . . . . . B1 . bmse010151 3 27 . . 1 1 . 1 C33 C 13 130.30 . . 1 . . . . . . . A5 . bmse010151 3 28 . . 1 1 . 1 C34 C 13 130.30 . . 1 . . . . . . . A5 . bmse010151 3 29 . . 1 1 . 1 C43 C 13 135.36 . . 1 . . . . . . . B4 . bmse010151 3 30 . . 1 1 . 1 C44 C 13 135.36 . . 1 . . . . . . . B4 . bmse010151 3 31 . . 1 1 . 1 C29 C 13 135.42 . . 1 . . . . . . . A1 . bmse010151 3 32 . . 1 1 . 1 C30 C 13 135.42 . . 1 . . . . . . . A1 . bmse010151 3 33 . . 1 1 . 1 C41 C 13 135.84 . . 1 . . . . . . . A4 . bmse010151 3 34 . . 1 1 . 1 C42 C 13 135.84 . . 1 . . . . . . . A4 . bmse010151 3 35 . . 1 1 . 1 C39 C 13 150.67 . . 1 . . . . . . . A3 . bmse010151 3 36 . . 1 1 . 1 C40 C 13 150.67 . . 1 . . . . . . . A3 . bmse010151 3 37 . . 1 1 . 1 C35 C 13 153.17 . . 1 . . . . . . . B3 . bmse010151 3 38 . . 1 1 . 1 C37 C 13 153.17 . . 1 . . . . . . . B3 . bmse010151 3 39 . . 1 1 . 1 C36 C 13 153.17 . . 1 . . . . . . . B5 . bmse010151 3 40 . . 1 1 . 1 C38 C 13 153.17 . . 1 . . . . . . . B5 . bmse010151 3 41 . . 1 1 . 1 C27 C 13 167.98 . . 1 . . . . . . . 4AcC=O . bmse010151 3 42 . . 1 1 . 1 C28 C 13 167.98 . . 1 . . . . . . . 4AcC=O . bmse010151 3 43 . . 1 1 . 1 C25 C 13 170.02 . . 1 . . . . . . . GAcC=O . bmse010151 3 44 . . 1 1 . 1 C26 C 13 170.02 . . 1 . . . . . . . GAcC=O . bmse010151 3 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 bmse010151 3 1 2 bmse010151 3 1 3 bmse010151 3 1 4 bmse010151 3 2 7 bmse010151 3 2 8 bmse010151 3 2 9 bmse010151 3 2 10 bmse010151 3 2 11 bmse010151 3 2 12 bmse010151 3 stop_ save_