data_bmse010098 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010098 _Entry.Title Phenylcoumaran_biphenyl_acetate _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 2009-11-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE010098 _Entry.Details ? _Entry.BMRB_internal_directory_name Phenylcoumaran_biphenyl_acetate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 John Pew J. ? ? bmse010098 2 John Ralph ? ? ? bmse010098 3 Sally Ralph ? ? ? bmse010098 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 bmse010098 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010098 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 132 bmse010098 '1H chemical shifts' 50 bmse010098 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 . . 2009-11-23 2009-05-26 original Author 'Original spectra from USDA' bmse010098 2 . . 2010-12-01 2009-05-26 update BMRB 'Set correct NMR STAR version' bmse010098 3 . . 2011-04-04 2009-05-26 update BMRB 'Added Provenance tag to chem_comp' bmse010098 4 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010098 5 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010098 6 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010098 7 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010098 8 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010098 9 . . 2012-09-13 2009-05-26 update BMRB 'Added PubChem SID 111677980 to database loop' bmse010098 10 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010098 11 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010098 12 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010098 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010098 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.PubMed_ID ? _Citation.Title 'NMR Database of Lignin and Cell Wall Model Compounds.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://ars.usda.gov/Services/docs.htm?docid=10491 _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.Entry_ID _Citation_author.Citation_ID 1 Sally Ralph ? A. ? bmse010098 1 2 John Ralph ? ? ? bmse010098 1 3 Larry Landucci ? L. ? bmse010098 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010098 _Assembly.ID 1 _Assembly.Name 'Phenylcoumaran biphenyl acetate' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Phenylcoumaran-biphenyl-acetate 1 $Phenylcoumaran-biphenyl-acetate yes native no no ? ? ? bmse010098 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Phenylcoumaran-biphenyl-acetate _Entity.Sf_category entity _Entity.Sf_framecode Phenylcoumaran-biphenyl-acetate _Entity.Entry_ID bmse010098 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'Phenylcoumaran biphenyl acetate' _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 bmse010098 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 bmse010098 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Phenylcoumaran-biphenyl-acetate . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010098 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 bmse010098 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Phenylcoumaran-biphenyl-acetate . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010098 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 bmse010098 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Phenylcoumaran biphenyl acetate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1S/C44H50O10/c1-11-13-27-15-31-23(3)39(53-41(31)35(17-27)47-7)29-19-33(43(51-25(5)45)37(21-29)49-9)34-20-30(22-38(50-10)44(34)52-26(6)46)40-24(4)32-16-28(14-12-2)18-36(48-8)42(32)54-40/h15-24,39-40H,11-14H2,1-10H3/t23-,24+,39-,40+ _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C44 H50 O10' _Chem_comp.Formula_weight 738.8618 _Chem_comp.Formula_mono_iso_wt_nat 738.340397826 _Chem_comp.Formula_mono_iso_wt_13C 782.4880106892 _Chem_comp.Formula_mono_iso_wt_15N 738.340397826 _Chem_comp.Formula_mono_iso_wt_13C_15N 782.4880106892 _Chem_comp.Image_file_name bmse010098.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010098.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _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 'Phenylcoumaran biphenyl acetate' synonym bmse010098 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/C44H50O10/c1-11-13-27-15-31-23(3)39(53-41(31)35(17-27)47-7)29-19-33(43(51-25(5)45)37(21-29)49-9)34-20-30(22-38(50-10)44(34)52-26(6)46)40-24(4)32-16-28(14-12-2)18-36(48-8)42(32)54-40/h15-24,39-40H,11-14H2,1-10H3 ; INCHI na na bmse010098 1 InChI=1S/C44H50O10/c1-11-13-27-15-31-23(3)39(53-41(31)35(17-27)47-7)29-19-33(43(51-25(5)45)37(21-29)49-9)34-20-30(22-38(50-10)44(34)52-26(6)46)40-24(4)32-16-28(14-12-2)18-36(48-8)42(32)54-40/h15-24,39-40H,11-14H2,1-10H3/t23-,24+,39-,40+ INCHI ALATIS 3.003 bmse010098 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 'Phenylcoumaran biphenyl acetate' Beilstein bmse010098 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical SMILES_STRING bmse010098 1 Isomeric SMILES_STRING bmse010098 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 BG C ? ? ? ? 8.0915 199.2690 ? ? ? 1 bmse010098 1 C2 BG C ? ? ? ? 541.9084 118.7310 ? ? ? 2 bmse010098 1 C3 G C ? ? ? ? 181.2885 175.8578 ? ? ? 3 bmse010098 1 C4 G C ? ? ? ? 368.7115 95.3167 ? ? ? 4 bmse010098 1 C5 AcMe C ? ? ? ? 360.2516 257.1181 ? ? ? 5 bmse010098 1 C6 AcMe C ? ? ? ? 189.7516 122.8819 ? ? ? 6 bmse010098 1 C7 OMe C ? ? ? ? 88.6327 307.7690 ? ? ? 7 bmse010098 1 C8 OMe C ? ? ? ? 461.3673 227.2310 ? ? ? 8 bmse010098 1 C9 OMe C ? ? ? ? 267.2516 310.8101 ? ? ? 9 bmse010098 1 C10 OMe C ? ? ? ? 282.7516 69.1899 ? ? ? 10 bmse010098 1 C11 BB C ? ? ? ? 34.9375 214.7690 ? ? ? 11 bmse010098 1 C12 BB C ? ? ? ? 515.0624 134.2310 ? ? ? 12 bmse010098 1 C13 BA C ? ? ? ? 61.7867 199.2690 ? ? ? 13 bmse010098 1 C14 BA C ? ? ? ? 488.2165 118.7310 ? ? ? 14 bmse010098 1 C15 B6 C ? ? ? ? 115.4787 199.2690 ? ? ? 15 bmse010098 1 C16 B6 C ? ? ? ? 434.5214 118.7310 ? ? ? 16 bmse010098 1 C17 B2 C ? ? ? ? 88.6327 245.7690 ? ? ? 17 bmse010098 1 C18 B2 C ? ? ? ? 461.3673 165.2310 ? ? ? 18 bmse010098 1 C19 A6 C ? ? ? ? 236.2516 203.4230 ? ? ? 19 bmse010098 1 C20 A6 C ? ? ? ? 313.7516 176.5770 ? ? ? 20 bmse010098 1 C21 A2 C ? ? ? ? 236.2516 257.1181 ? ? ? 21 bmse010098 1 C22 A2 C ? ? ? ? 313.7516 122.8819 ? ? ? 22 bmse010098 1 C23 B C ? ? ? ? 171.6568 205.3233 ? ? ? 23 bmse010098 1 C24 B C ? ? ? ? 378.3431 124.7822 ? ? ? 24 bmse010098 1 C25 AcC=O C ? ? ? ? 329.2516 257.1181 ? ? ? 25 bmse010098 1 C26 AcC=O C ? ? ? ? 220.7516 122.8819 ? ? ? 26 bmse010098 1 C27 B1 C ? ? ? ? 88.6327 214.7690 ? ? ? 27 bmse010098 1 C28 B1 C ? ? ? ? 461.3673 134.2310 ? ? ? 28 bmse010098 1 C29 A1 C ? ? ? ? 220.7516 230.2690 ? ? ? 29 bmse010098 1 C30 A1 C ? ? ? ? 329.2516 149.7310 ? ? ? 30 bmse010098 1 C31 B5 C ? ? ? ? 142.3246 214.7690 ? ? ? 31 bmse010098 1 C32 B5 C ? ? ? ? 407.6754 134.2310 ? ? ? 32 bmse010098 1 C33 A5 C ? ? ? ? 267.2516 203.4230 ? ? ? 33 bmse010098 1 C34 A5 C ? ? ? ? 282.7516 176.5770 ? ? ? 34 bmse010098 1 C35 B3 C ? ? ? ? 115.4787 261.2690 ? ? ? 35 bmse010098 1 C36 B3 C ? ? ? ? 434.5214 180.7310 ? ? ? 36 bmse010098 1 C37 A3 C ? ? ? ? 267.2516 257.1181 ? ? ? 37 bmse010098 1 C38 A3 C ? ? ? ? 282.7516 122.8819 ? ? ? 38 bmse010098 1 C39 A C ? ? ? ? 189.7516 230.2690 ? ? ? 39 bmse010098 1 C40 A C ? ? ? ? 360.2516 149.7310 ? ? ? 40 bmse010098 1 C41 B4 C ? ? ? ? 142.3246 245.7690 ? ? ? 41 bmse010098 1 C42 B4 C ? ? ? ? 407.6754 165.2310 ? ? ? 42 bmse010098 1 C43 A4 C ? ? ? ? 282.7516 230.2690 ? ? ? 43 bmse010098 1 C44 A4 C ? ? ? ? 267.2516 149.7310 ? ? ? 44 bmse010098 1 O45 ? O ? ? ? ? 313.7516 283.9641 ? ? ? 45 bmse010098 1 O46 ? O ? ? ? ? 236.2516 96.0359 ? ? ? 46 bmse010098 1 O47 ? O ? ? ? ? 115.4787 292.2690 ? ? ? 47 bmse010098 1 O48 ? O ? ? ? ? 434.5214 211.7310 ? ? ? 48 bmse010098 1 O49 ? O ? ? ? ? 282.7516 283.9641 ? ? ? 49 bmse010098 1 O50 ? O ? ? ? ? 267.2516 96.0359 ? ? ? 50 bmse010098 1 O51 ? O ? ? ? ? 313.7516 230.2690 ? ? ? 51 bmse010098 1 O52 ? O ? ? ? ? 236.2516 149.7310 ? ? ? 52 bmse010098 1 O53 ? O ? ? ? ? 171.6568 255.2178 ? ? ? 53 bmse010098 1 O54 ? O ? ? ? ? 378.3431 174.6767 ? ? ? 54 bmse010098 1 H56 BG H ? ? ? ? -1.5187 215.9139 ? ? ? 55 bmse010098 1 H55 BG H ? ? ? ? -8.5533 189.6588 ? ? ? 56 bmse010098 1 H57 BG H ? ? ? ? 17.7018 182.6241 ? ? ? 57 bmse010098 1 H58 BG H ? ? ? ? 532.2982 102.0861 ? ? ? 58 bmse010098 1 H59 BG H ? ? ? ? 558.5533 109.1208 ? ? ? 59 bmse010098 1 H60 BG H ? ? ? ? 551.5187 135.3759 ? ? ? 60 bmse010098 1 H62 G H ? ? ? ? 163.0198 169.8861 ? ? ? 61 bmse010098 1 H63 G H ? ? ? ? 187.2602 157.5891 ? ? ? 62 bmse010098 1 H61 G H ? ? ? ? 199.5573 181.8295 ? ? ? 63 bmse010098 1 H64 G H ? ? ? ? 350.4427 101.2884 ? ? ? 64 bmse010098 1 H66 G H ? ? ? ? 362.7398 77.0480 ? ? ? 65 bmse010098 1 H65 G H ? ? ? ? 386.9802 89.3450 ? ? ? 66 bmse010098 1 H69 AcMe H ? ? ? ? 360.2516 237.8981 ? ? ? 67 bmse010098 1 H67 AcMe H ? ? ? ? 379.4716 257.1181 ? ? ? 68 bmse010098 1 H68 AcMe H ? ? ? ? 360.2516 276.3381 ? ? ? 69 bmse010098 1 H72 AcMe H ? ? ? ? 189.7516 142.1019 ? ? ? 70 bmse010098 1 H71 AcMe H ? ? ? ? 170.5316 122.8819 ? ? ? 71 bmse010098 1 H70 AcMe H ? ? ? ? 189.7516 103.6619 ? ? ? 72 bmse010098 1 H74 OMe H ? ? ? ? 98.2429 324.4139 ? ? ? 73 bmse010098 1 H75 OMe H ? ? ? ? 71.9878 317.3792 ? ? ? 74 bmse010098 1 H73 OMe H ? ? ? ? 79.0224 291.1241 ? ? ? 75 bmse010098 1 H78 OMe H ? ? ? ? 470.9776 210.5861 ? ? ? 76 bmse010098 1 H77 OMe H ? ? ? ? 478.0122 236.8412 ? ? ? 77 bmse010098 1 H76 OMe H ? ? ? ? 451.7571 243.8759 ? ? ? 78 bmse010098 1 H80 OMe H ? ? ? ? 283.8965 320.4203 ? ? ? 79 bmse010098 1 H79 OMe H ? ? ? ? 257.6413 327.4550 ? ? ? 80 bmse010098 1 H81 OMe H ? ? ? ? 250.6067 301.1999 ? ? ? 81 bmse010098 1 H82 OMe H ? ? ? ? 266.1067 59.5797 ? ? ? 82 bmse010098 1 H84 OMe H ? ? ? ? 292.3618 52.5450 ? ? ? 83 bmse010098 1 H83 OMe H ? ? ? ? 299.3965 78.8001 ? ? ? 84 bmse010098 1 H85 BB H ? ? ? ? 47.2915 229.4927 ? ? ? 85 bmse010098 1 H86 BB H ? ? ? ? 22.5829 229.4921 ? ? ? 86 bmse010098 1 H87 BB H ? ? ? ? 527.4169 148.9543 ? ? ? 87 bmse010098 1 H88 BB H ? ? ? ? 502.7080 148.9543 ? ? ? 88 bmse010098 1 H89 BA H ? ? ? ? 49.4327 184.5453 ? ? ? 89 bmse010098 1 H90 BA H ? ? ? ? 74.1413 184.5459 ? ? ? 90 bmse010098 1 H91 BA H ? ? ? ? 475.8625 104.0073 ? ? ? 91 bmse010098 1 H92 BA H ? ? ? ? 500.5712 104.0079 ? ? ? 92 bmse010098 1 H93 B6 H ? ? ? ? 115.4787 180.0490 ? ? ? 93 bmse010098 1 H94 B6 H ? ? ? ? 434.5214 99.5110 ? ? ? 94 bmse010098 1 H95 B2 H ? ? ? ? 71.9876 255.3789 ? ? ? 95 bmse010098 1 H96 B2 H ? ? ? ? 478.0124 174.8409 ? ? ? 96 bmse010098 1 H97 A6 H ? ? ? ? 226.6417 186.7779 ? ? ? 97 bmse010098 1 H98 A6 H ? ? ? ? 323.3615 193.2221 ? ? ? 98 bmse010098 1 H99 A2 H ? ? ? ? 226.6413 273.7629 ? ? ? 99 bmse010098 1 H100 A2 H ? ? ? ? 323.3619 106.2371 ? ? ? 100 bmse010098 1 H101 B H ? ? ? ? 158.0961 191.7029 ? ? ? 101 bmse010098 1 H102 B H ? ? ? ? 391.9045 111.1624 ? ? ? 102 bmse010098 1 H103 A H ? ? ? ? 198.4839 213.1472 ? ? ? 103 bmse010098 1 H104 A H ? ? ? ? 351.5186 166.8524 ? ? ? 104 bmse010098 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 bmse010098 1 C2 C2 BMRB bmse010098 1 C3 C3 BMRB bmse010098 1 C4 C4 BMRB bmse010098 1 C5 C5 BMRB bmse010098 1 C6 C6 BMRB bmse010098 1 C7 C7 BMRB bmse010098 1 C8 C8 BMRB bmse010098 1 C9 C9 BMRB bmse010098 1 C10 C10 BMRB bmse010098 1 C11 C11 BMRB bmse010098 1 C12 C12 BMRB bmse010098 1 C13 C13 BMRB bmse010098 1 C14 C14 BMRB bmse010098 1 C15 C15 BMRB bmse010098 1 C16 C16 BMRB bmse010098 1 C17 C17 BMRB bmse010098 1 C18 C18 BMRB bmse010098 1 C19 C19 BMRB bmse010098 1 C20 C20 BMRB bmse010098 1 C21 C21 BMRB bmse010098 1 C22 C22 BMRB bmse010098 1 C23 C23 BMRB bmse010098 1 C24 C24 BMRB bmse010098 1 C25 C25 BMRB bmse010098 1 C26 C26 BMRB bmse010098 1 C27 C27 BMRB bmse010098 1 C28 C28 BMRB bmse010098 1 C29 C29 BMRB bmse010098 1 C30 C30 BMRB bmse010098 1 C31 C31 BMRB bmse010098 1 C32 C32 BMRB bmse010098 1 C33 C33 BMRB bmse010098 1 C34 C34 BMRB bmse010098 1 C35 C35 BMRB bmse010098 1 C36 C36 BMRB bmse010098 1 C37 C37 BMRB bmse010098 1 C38 C38 BMRB bmse010098 1 C39 C39 BMRB bmse010098 1 C40 C40 BMRB bmse010098 1 C41 C41 BMRB bmse010098 1 C42 C42 BMRB bmse010098 1 C43 C43 BMRB bmse010098 1 C44 C44 BMRB bmse010098 1 O45 O45 BMRB bmse010098 1 O46 O46 BMRB bmse010098 1 O47 O47 BMRB bmse010098 1 O48 O48 BMRB bmse010098 1 O49 O49 BMRB bmse010098 1 O50 O50 BMRB bmse010098 1 O51 O51 BMRB bmse010098 1 O52 O52 BMRB bmse010098 1 O53 O53 BMRB bmse010098 1 O54 O54 BMRB bmse010098 1 H56 H55 BMRB bmse010098 1 H55 H56 BMRB bmse010098 1 H57 H57 BMRB bmse010098 1 H58 H58 BMRB bmse010098 1 H59 H59 BMRB bmse010098 1 H60 H60 BMRB bmse010098 1 H62 H61 BMRB bmse010098 1 H63 H62 BMRB bmse010098 1 H61 H63 BMRB bmse010098 1 H64 H64 BMRB bmse010098 1 H66 H65 BMRB bmse010098 1 H65 H66 BMRB bmse010098 1 H69 H67 BMRB bmse010098 1 H67 H68 BMRB bmse010098 1 H68 H69 BMRB bmse010098 1 H72 H70 BMRB bmse010098 1 H71 H71 BMRB bmse010098 1 H70 H72 BMRB bmse010098 1 H74 H73 BMRB bmse010098 1 H75 H74 BMRB bmse010098 1 H73 H75 BMRB bmse010098 1 H78 H76 BMRB bmse010098 1 H77 H77 BMRB bmse010098 1 H76 H78 BMRB bmse010098 1 H80 H79 BMRB bmse010098 1 H79 H80 BMRB bmse010098 1 H81 H81 BMRB bmse010098 1 H82 H82 BMRB bmse010098 1 H84 H83 BMRB bmse010098 1 H83 H84 BMRB bmse010098 1 H85 H85 BMRB bmse010098 1 H86 H86 BMRB bmse010098 1 H87 H87 BMRB bmse010098 1 H88 H88 BMRB bmse010098 1 H89 H89 BMRB bmse010098 1 H90 H90 BMRB bmse010098 1 H91 H91 BMRB bmse010098 1 H92 H92 BMRB bmse010098 1 H93 H93 BMRB bmse010098 1 H94 H94 BMRB bmse010098 1 H95 H95 BMRB bmse010098 1 H96 H96 BMRB bmse010098 1 H97 H97 BMRB bmse010098 1 H98 H98 BMRB bmse010098 1 H99 H99 BMRB bmse010098 1 H100 H100 BMRB bmse010098 1 H101 H101 BMRB bmse010098 1 H102 H102 BMRB bmse010098 1 H103 H103 BMRB bmse010098 1 H104 H104 BMRB bmse010098 1 C1 C1 ALATIS bmse010098 1 C2 C2 ALATIS bmse010098 1 C3 C3 ALATIS bmse010098 1 C4 C4 ALATIS bmse010098 1 C5 C5 ALATIS bmse010098 1 C6 C6 ALATIS bmse010098 1 C7 C7 ALATIS bmse010098 1 C8 C8 ALATIS bmse010098 1 C9 C9 ALATIS bmse010098 1 C10 C10 ALATIS bmse010098 1 C11 C11 ALATIS bmse010098 1 C12 C12 ALATIS bmse010098 1 C13 C13 ALATIS bmse010098 1 C14 C14 ALATIS bmse010098 1 C15 C15 ALATIS bmse010098 1 C16 C16 ALATIS bmse010098 1 C17 C17 ALATIS bmse010098 1 C18 C18 ALATIS bmse010098 1 C19 C19 ALATIS bmse010098 1 C20 C20 ALATIS bmse010098 1 C21 C21 ALATIS bmse010098 1 C22 C22 ALATIS bmse010098 1 C23 C23 ALATIS bmse010098 1 C24 C24 ALATIS bmse010098 1 C25 C25 ALATIS bmse010098 1 C26 C26 ALATIS bmse010098 1 C27 C27 ALATIS bmse010098 1 C28 C28 ALATIS bmse010098 1 C29 C29 ALATIS bmse010098 1 C30 C30 ALATIS bmse010098 1 C31 C31 ALATIS bmse010098 1 C32 C32 ALATIS bmse010098 1 C33 C33 ALATIS bmse010098 1 C34 C34 ALATIS bmse010098 1 C35 C35 ALATIS bmse010098 1 C36 C36 ALATIS bmse010098 1 C37 C37 ALATIS bmse010098 1 C38 C38 ALATIS bmse010098 1 C39 C39 ALATIS bmse010098 1 C40 C40 ALATIS bmse010098 1 C41 C41 ALATIS bmse010098 1 C42 C42 ALATIS bmse010098 1 C43 C43 ALATIS bmse010098 1 C44 C44 ALATIS bmse010098 1 O45 O45 ALATIS bmse010098 1 O46 O46 ALATIS bmse010098 1 O47 O47 ALATIS bmse010098 1 O48 O48 ALATIS bmse010098 1 O49 O49 ALATIS bmse010098 1 O50 O50 ALATIS bmse010098 1 O51 O51 ALATIS bmse010098 1 O52 O52 ALATIS bmse010098 1 O53 O53 ALATIS bmse010098 1 O54 O54 ALATIS bmse010098 1 H56 H56 ALATIS bmse010098 1 H55 H55 ALATIS bmse010098 1 H57 H57 ALATIS bmse010098 1 H58 H58 ALATIS bmse010098 1 H59 H59 ALATIS bmse010098 1 H60 H60 ALATIS bmse010098 1 H62 H62 ALATIS bmse010098 1 H63 H63 ALATIS bmse010098 1 H61 H61 ALATIS bmse010098 1 H64 H64 ALATIS bmse010098 1 H66 H66 ALATIS bmse010098 1 H65 H65 ALATIS bmse010098 1 H69 H69 ALATIS bmse010098 1 H67 H67 ALATIS bmse010098 1 H68 H68 ALATIS bmse010098 1 H72 H72 ALATIS bmse010098 1 H71 H71 ALATIS bmse010098 1 H70 H70 ALATIS bmse010098 1 H74 H74 ALATIS bmse010098 1 H75 H75 ALATIS bmse010098 1 H73 H73 ALATIS bmse010098 1 H78 H78 ALATIS bmse010098 1 H77 H77 ALATIS bmse010098 1 H76 H76 ALATIS bmse010098 1 H80 H80 ALATIS bmse010098 1 H79 H79 ALATIS bmse010098 1 H81 H81 ALATIS bmse010098 1 H82 H82 ALATIS bmse010098 1 H84 H84 ALATIS bmse010098 1 H83 H83 ALATIS bmse010098 1 H85 H85 ALATIS bmse010098 1 H86 H86 ALATIS bmse010098 1 H87 H87 ALATIS bmse010098 1 H88 H88 ALATIS bmse010098 1 H89 H89 ALATIS bmse010098 1 H90 H90 ALATIS bmse010098 1 H91 H91 ALATIS bmse010098 1 H92 H92 ALATIS bmse010098 1 H93 H93 ALATIS bmse010098 1 H94 H94 ALATIS bmse010098 1 H95 H95 ALATIS bmse010098 1 H96 H96 ALATIS bmse010098 1 H97 H97 ALATIS bmse010098 1 H98 H98 ALATIS bmse010098 1 H99 H99 ALATIS bmse010098 1 H100 H100 ALATIS bmse010098 1 H101 H101 ALATIS bmse010098 1 H102 H102 ALATIS bmse010098 1 H103 H103 ALATIS bmse010098 1 H104 H104 ALATIS bmse010098 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C11 ? bmse010098 1 2 covalent SING C2 C12 ? bmse010098 1 3 covalent SING C3 C23 ? bmse010098 1 4 covalent SING C4 C24 ? bmse010098 1 5 covalent SING C5 C25 ? bmse010098 1 6 covalent SING C6 C26 ? bmse010098 1 7 covalent SING C7 O47 ? bmse010098 1 8 covalent SING C8 O48 ? bmse010098 1 9 covalent SING C9 O49 ? bmse010098 1 10 covalent SING C10 O50 ? bmse010098 1 11 covalent SING C11 C13 ? bmse010098 1 12 covalent SING C12 C14 ? bmse010098 1 13 covalent SING C13 C27 ? bmse010098 1 14 covalent SING C14 C28 ? bmse010098 1 15 covalent DOUB C15 C27 ? bmse010098 1 16 covalent SING C15 C31 ? bmse010098 1 17 covalent DOUB C16 C28 ? bmse010098 1 18 covalent SING C16 C32 ? bmse010098 1 19 covalent SING C17 C27 ? bmse010098 1 20 covalent DOUB C17 C35 ? bmse010098 1 21 covalent SING C18 C28 ? bmse010098 1 22 covalent DOUB C18 C36 ? bmse010098 1 23 covalent DOUB C19 C29 ? bmse010098 1 24 covalent SING C19 C33 ? bmse010098 1 25 covalent DOUB C20 C30 ? bmse010098 1 26 covalent SING C20 C34 ? bmse010098 1 27 covalent SING C21 C29 ? bmse010098 1 28 covalent DOUB C21 C37 ? bmse010098 1 29 covalent SING C22 C30 ? bmse010098 1 30 covalent DOUB C22 C38 ? bmse010098 1 31 covalent SING C23 C31 ? bmse010098 1 32 covalent SING C23 C39 ? bmse010098 1 33 covalent SING C24 C32 ? bmse010098 1 34 covalent SING C24 C40 ? bmse010098 1 35 covalent DOUB C25 O45 ? bmse010098 1 36 covalent SING C25 O51 ? bmse010098 1 37 covalent DOUB C26 O46 ? bmse010098 1 38 covalent SING C26 O52 ? bmse010098 1 39 covalent SING C29 C39 ? bmse010098 1 40 covalent SING C30 C40 ? bmse010098 1 41 covalent DOUB C31 C41 ? bmse010098 1 42 covalent DOUB C32 C42 ? bmse010098 1 43 covalent SING C33 C34 ? bmse010098 1 44 covalent DOUB C33 C43 ? bmse010098 1 45 covalent DOUB C34 C44 ? bmse010098 1 46 covalent SING C35 C41 ? bmse010098 1 47 covalent SING C35 O47 ? bmse010098 1 48 covalent SING C36 C42 ? bmse010098 1 49 covalent SING C36 O48 ? bmse010098 1 50 covalent SING C37 C43 ? bmse010098 1 51 covalent SING C37 O49 ? bmse010098 1 52 covalent SING C38 C44 ? bmse010098 1 53 covalent SING C38 O50 ? bmse010098 1 54 covalent SING C39 O53 ? bmse010098 1 55 covalent SING C40 O54 ? bmse010098 1 56 covalent SING C41 O53 ? bmse010098 1 57 covalent SING C42 O54 ? bmse010098 1 58 covalent SING C43 O51 ? bmse010098 1 59 covalent SING C44 O52 ? bmse010098 1 60 covalent SING C1 H56 ? bmse010098 1 61 covalent SING C1 H55 ? bmse010098 1 62 covalent SING C1 H57 ? bmse010098 1 63 covalent SING C2 H58 ? bmse010098 1 64 covalent SING C2 H59 ? bmse010098 1 65 covalent SING C2 H60 ? bmse010098 1 66 covalent SING C3 H62 ? bmse010098 1 67 covalent SING C3 H63 ? bmse010098 1 68 covalent SING C3 H61 ? bmse010098 1 69 covalent SING C4 H64 ? bmse010098 1 70 covalent SING C4 H66 ? bmse010098 1 71 covalent SING C4 H65 ? bmse010098 1 72 covalent SING C5 H69 ? bmse010098 1 73 covalent SING C5 H67 ? bmse010098 1 74 covalent SING C5 H68 ? bmse010098 1 75 covalent SING C6 H72 ? bmse010098 1 76 covalent SING C6 H71 ? bmse010098 1 77 covalent SING C6 H70 ? bmse010098 1 78 covalent SING C7 H74 ? bmse010098 1 79 covalent SING C7 H75 ? bmse010098 1 80 covalent SING C7 H73 ? bmse010098 1 81 covalent SING C8 H78 ? bmse010098 1 82 covalent SING C8 H77 ? bmse010098 1 83 covalent SING C8 H76 ? bmse010098 1 84 covalent SING C9 H80 ? bmse010098 1 85 covalent SING C9 H79 ? bmse010098 1 86 covalent SING C9 H81 ? bmse010098 1 87 covalent SING C10 H82 ? bmse010098 1 88 covalent SING C10 H84 ? bmse010098 1 89 covalent SING C10 H83 ? bmse010098 1 90 covalent SING C11 H85 ? bmse010098 1 91 covalent SING C11 H86 ? bmse010098 1 92 covalent SING C12 H87 ? bmse010098 1 93 covalent SING C12 H88 ? bmse010098 1 94 covalent SING C13 H89 ? bmse010098 1 95 covalent SING C13 H90 ? bmse010098 1 96 covalent SING C14 H91 ? bmse010098 1 97 covalent SING C14 H92 ? bmse010098 1 98 covalent SING C15 H93 ? bmse010098 1 99 covalent SING C16 H94 ? bmse010098 1 100 covalent SING C17 H95 ? bmse010098 1 101 covalent SING C18 H96 ? bmse010098 1 102 covalent SING C19 H97 ? bmse010098 1 103 covalent SING C20 H98 ? bmse010098 1 104 covalent SING C21 H99 ? bmse010098 1 105 covalent SING C22 H100 ? bmse010098 1 106 covalent SING C23 H101 ? bmse010098 1 107 covalent SING C24 H102 ? bmse010098 1 108 covalent SING C39 H103 ? bmse010098 1 109 covalent SING C40 H104 ? bmse010098 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 111677980 sid ? 'Phenylcoumaran biphenyl acetate' ? 'matching entry' ? bmse010098 1 yes USDA_NMR_database 169 'Compound Number' ? 'Phenylcoumaran biphenyl acetate' ? 'matching entry' ? bmse010098 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 bmse010098 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010098 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Phenylcoumaran biphenyl acetate' 'natural abundance' 1 $Phenylcoumaran-biphenyl-acetate ? Solute 100 ? ? mg/ml ? 'John Pew' 'Phenylcoumaran biphenyl acetate' n/a bmse010098 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010098 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010098 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Phenylcoumaran biphenyl acetate' 'natural abundance' 1 $Phenylcoumaran-biphenyl-acetate ? Solute 100 ? ? mg/ml ? 'John Pew' 'Phenylcoumaran biphenyl acetate' n/a bmse010098 2 2 acetone '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010098 2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010098 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Phenylcoumaran biphenyl acetate' 'natural abundance' 1 $Phenylcoumaran-biphenyl-acetate ? Solute 100 ? ? mg/ml ? 'John Pew' 'Phenylcoumaran biphenyl acetate' n/a bmse010098 3 2 DMSO '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010098 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 bmse010098 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse010098 1 temperature 297 ? K bmse010098 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010098 _Software.ID 1 _Software.Name X-WINNMR _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker ? ? bmse010098 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010098 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 bmse010098 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _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 bmse010098 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 13C' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010098 1 2 '1D 1H' no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010098 1 3 '1D 13C' no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010098 1 4 '1D 13C' no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010098 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 bmse010098 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 CDCl3 'residual solvent proton' ppm 7.24 internal direct 1.000000000 ? ? ? bmse010098 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? ? ? ? bmse010098 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse010098 _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.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 Acetone-d6 'residual solvent methyl proton' ppm 2.04 internal direct 1.000000000 ? ? ? bmse010098 2 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010098 2 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse010098 _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.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO-d6 'residual solvent methyl proton' ppm 2.49 internal direct 1.000000000 ? ? ? bmse010098 3 C 13 DMSO-d6 'solvent methyl carbon' ppm 39.50 internal direct ? ? ? ? bmse010098 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 bmse010098 _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.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 13C' 1 $sample_1 bmse010098 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 ? ? bmse010098 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_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 13.75 ? ? 1 ? ? ? ? ? BG ? bmse010098 1 2 ? ? 1 1 ? 1 C2 C 13 13.75 ? ? 1 ? ? ? ? ? BG ? bmse010098 1 3 ? ? 1 1 ? 1 C3 C 13 17.71 ? ? 1 ? ? ? ? ? G ? bmse010098 1 4 ? ? 1 1 ? 1 C4 C 13 17.71 ? ? 1 ? ? ? ? ? G ? bmse010098 1 5 ? ? 1 1 ? 1 C5 C 13 20.26 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 1 6 ? ? 1 1 ? 1 C6 C 13 20.26 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 1 7 ? ? 1 1 ? 1 C11 C 13 24.92 ? ? 1 ? ? ? ? ? BB ? bmse010098 1 8 ? ? 1 1 ? 1 C12 C 13 24.92 ? ? 1 ? ? ? ? ? BB ? bmse010098 1 9 ? ? 1 1 ? 1 C13 C 13 37.91 ? ? 1 ? ? ? ? ? BA ? bmse010098 1 10 ? ? 1 1 ? 1 C14 C 13 37.91 ? ? 1 ? ? ? ? ? BA ? bmse010098 1 11 ? ? 1 1 ? 1 C23 C 13 45.76 ? ? 1 ? ? ? ? ? B ? bmse010098 1 12 ? ? 1 1 ? 1 C24 C 13 45.76 ? ? 1 ? ? ? ? ? B ? bmse010098 1 13 ? ? 1 1 ? 1 C7 C 13 55.85 ? ? 4 ? ? ? ? ? OMe ? bmse010098 1 14 ? ? 1 1 ? 1 C8 C 13 55.85 ? ? 4 ? ? ? ? ? OMe ? bmse010098 1 15 ? ? 1 1 ? 1 C9 C 13 56.00 ? ? 4 ? ? ? ? ? OMe ? bmse010098 1 16 ? ? 1 1 ? 1 C10 C 13 56.00 ? ? 4 ? ? ? ? ? OMe ? bmse010098 1 17 ? ? 1 1 ? 1 C39 C 13 92.66 ? ? 1 ? ? ? ? ? A ? bmse010098 1 18 ? ? 1 1 ? 1 C40 C 13 92.66 ? ? 1 ? ? ? ? ? A ? bmse010098 1 19 ? ? 1 1 ? 1 C17 C 13 109.60 ? ? 1 ? ? ? ? ? B2 ? bmse010098 1 20 ? ? 1 1 ? 1 C18 C 13 109.60 ? ? 1 ? ? ? ? ? B2 ? bmse010098 1 21 ? ? 1 1 ? 1 C21 C 13 111.74 ? ? 1 ? ? ? ? ? A2 ? bmse010098 1 22 ? ? 1 1 ? 1 C22 C 13 111.74 ? ? 1 ? ? ? ? ? A2 ? bmse010098 1 23 ? ? 1 1 ? 1 C15 C 13 115.33 ? ? 1 ? ? ? ? ? B6 ? bmse010098 1 24 ? ? 1 1 ? 1 C16 C 13 115.33 ? ? 1 ? ? ? ? ? B6 ? bmse010098 1 25 ? ? 1 1 ? 1 C19 C 13 120.42 ? ? 1 ? ? ? ? ? A6 ? bmse010098 1 26 ? ? 1 1 ? 1 C20 C 13 120.42 ? ? 1 ? ? ? ? ? A6 ? bmse010098 1 27 ? ? 1 1 ? 1 C29 C 13 130.96 ? ? 1 ? ? ? ? ? A1 ? bmse010098 1 28 ? ? 1 1 ? 1 C30 C 13 130.96 ? ? 1 ? ? ? ? ? A1 ? bmse010098 1 29 ? ? 1 1 ? 1 C27 C 13 132.48 ? ? 1 ? ? ? ? ? B1 ? bmse010098 1 30 ? ? 1 1 ? 1 C28 C 13 132.48 ? ? 1 ? ? ? ? ? B1 ? bmse010098 1 31 ? ? 1 1 ? 1 C33 C 13 136.36 ? ? 1 ? ? ? ? ? A5 ? bmse010098 1 32 ? ? 1 1 ? 1 C34 C 13 136.36 ? ? 1 ? ? ? ? ? A5 ? bmse010098 1 33 ? ? 1 1 ? 1 C43 C 13 137.28 ? ? 1 ? ? ? ? ? A4 ? bmse010098 1 34 ? ? 1 1 ? 1 C44 C 13 137.28 ? ? 1 ? ? ? ? ? A4 ? bmse010098 1 35 ? ? 1 1 ? 1 C31 C 13 138.51 ? ? 1 ? ? ? ? ? B5 ? bmse010098 1 36 ? ? 1 1 ? 1 C32 C 13 138.51 ? ? 1 ? ? ? ? ? B5 ? bmse010098 1 37 ? ? 1 1 ? 1 C35 C 13 143.69 ? ? 1 ? ? ? ? ? B3 ? bmse010098 1 38 ? ? 1 1 ? 1 C36 C 13 143.69 ? ? 1 ? ? ? ? ? B3 ? bmse010098 1 39 ? ? 1 1 ? 1 C37 C 13 145.07 ? ? 1 ? ? ? ? ? A3 ? bmse010098 1 40 ? ? 1 1 ? 1 C38 C 13 145.07 ? ? 1 ? ? ? ? ? A3 ? bmse010098 1 41 ? ? 1 1 ? 1 C41 C 13 151.39 ? ? 1 ? ? ? ? ? B4 ? bmse010098 1 42 ? ? 1 1 ? 1 C42 C 13 151.39 ? ? 1 ? ? ? ? ? B4 ? bmse010098 1 43 ? ? 1 1 ? 1 C25 C 13 168.36 ? ? 1 ? ? ? ? ? AcC=O ? bmse010098 1 44 ? ? 1 1 ? 1 C26 C 13 168.36 ? ? 1 ? ? ? ? ? AcC=O ? bmse010098 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 13 bmse010098 1 1 14 bmse010098 1 1 15 bmse010098 1 1 16 bmse010098 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_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 bmse010098 _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.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '1D 1H' 2 $sample_2 bmse010098 2 3 '1D 13C' 2 $sample_2 bmse010098 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 ? ? bmse010098 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_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 14.10 ? ? 1 ? ? ? ? ? BG ? bmse010098 2 2 ? ? 1 1 ? 1 C2 C 13 14.10 ? ? 1 ? ? ? ? ? BG ? bmse010098 2 3 ? ? 1 1 ? 1 C3 C 13 18.49 ? ? 1 ? ? ? ? ? G ? bmse010098 2 4 ? ? 1 1 ? 1 C4 C 13 18.49 ? ? 1 ? ? ? ? ? G ? bmse010098 2 5 ? ? 1 1 ? 1 C5 C 13 20.30 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 2 6 ? ? 1 1 ? 1 C6 C 13 20.30 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 2 7 ? ? 1 1 ? 1 C11 C 13 25.73 ? ? 1 ? ? ? ? ? BB ? bmse010098 2 8 ? ? 1 1 ? 1 C12 C 13 25.73 ? ? 1 ? ? ? ? ? BB ? bmse010098 2 9 ? ? 1 1 ? 1 C13 C 13 38.53 ? ? 1 ? ? ? ? ? BA ? bmse010098 2 10 ? ? 1 1 ? 1 C14 C 13 38.53 ? ? 1 ? ? ? ? ? BA ? bmse010098 2 11 ? ? 1 1 ? 1 C23 C 13 46.82 ? ? 1 ? ? ? ? ? B ? bmse010098 2 12 ? ? 1 1 ? 1 C24 C 13 46.82 ? ? 1 ? ? ? ? ? B ? bmse010098 2 13 ? ? 1 1 ? 1 C7 C 13 56.43 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 14 ? ? 1 1 ? 1 C8 C 13 56.43 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 15 ? ? 1 1 ? 1 C9 C 13 56.48 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 16 ? ? 1 1 ? 1 C10 C 13 56.48 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 17 ? ? 1 1 ? 1 C39 C 13 92.74 ? ? 1 ? ? ? ? ? A ? bmse010098 2 18 ? ? 1 1 ? 1 C40 C 13 92.74 ? ? 1 ? ? ? ? ? A ? bmse010098 2 19 ? ? 1 1 ? 1 C17 C 13 110.63 ? ? 1 ? ? ? ? ? B2 ? bmse010098 2 20 ? ? 1 1 ? 1 C18 C 13 110.63 ? ? 1 ? ? ? ? ? B2 ? bmse010098 2 21 ? ? 1 1 ? 1 C21 C 13 113.65 ? ? 1 ? ? ? ? ? A2 ? bmse010098 2 22 ? ? 1 1 ? 1 C22 C 13 113.65 ? ? 1 ? ? ? ? ? A2 ? bmse010098 2 23 ? ? 1 1 ? 1 C15 C 13 116.42 ? ? 1 ? ? ? ? ? B6 ? bmse010098 2 24 ? ? 1 1 ? 1 C16 C 13 116.42 ? ? 1 ? ? ? ? ? B6 ? bmse010098 2 25 ? ? 1 1 ? 1 C19 C 13 120.46 ? ? 1 ? ? ? ? ? A6 ? bmse010098 2 26 ? ? 1 1 ? 1 C20 C 13 120.46 ? ? 1 ? ? ? ? ? A6 ? bmse010098 2 27 ? ? 1 1 ? 1 C29 C 13 132.00 ? ? 1 ? ? ? ? ? A1 ? bmse010098 2 28 ? ? 1 1 ? 1 C30 C 13 132.00 ? ? 1 ? ? ? ? ? A1 ? bmse010098 2 29 ? ? 1 1 ? 1 C27 C 13 133.69 ? ? 1 ? ? ? ? ? B1 ? bmse010098 2 30 ? ? 1 1 ? 1 C28 C 13 133.69 ? ? 1 ? ? ? ? ? B1 ? bmse010098 2 31 ? ? 1 1 ? 1 C33 C 13 137.00 ? ? 1 ? ? ? ? ? A5 ? bmse010098 2 32 ? ? 1 1 ? 1 C34 C 13 137.00 ? ? 1 ? ? ? ? ? A5 ? bmse010098 2 33 ? ? 1 1 ? 1 C43 C 13 138.28 ? ? 1 ? ? ? ? ? A4 ? bmse010098 2 34 ? ? 1 1 ? 1 C44 C 13 138.28 ? ? 1 ? ? ? ? ? A4 ? bmse010098 2 35 ? ? 1 1 ? 1 C31 C 13 140.22 ? ? 1 ? ? ? ? ? B5 ? bmse010098 2 36 ? ? 1 1 ? 1 C32 C 13 140.22 ? ? 1 ? ? ? ? ? B5 ? bmse010098 2 37 ? ? 1 1 ? 1 C35 C 13 144.86 ? ? 1 ? ? ? ? ? B3 ? bmse010098 2 38 ? ? 1 1 ? 1 C36 C 13 144.86 ? ? 1 ? ? ? ? ? B3 ? bmse010098 2 39 ? ? 1 1 ? 1 C37 C 13 146.36 ? ? 1 ? ? ? ? ? A3 ? bmse010098 2 40 ? ? 1 1 ? 1 C38 C 13 146.36 ? ? 1 ? ? ? ? ? A3 ? bmse010098 2 41 ? ? 1 1 ? 1 C41 C 13 152.72 ? ? 1 ? ? ? ? ? B4 ? bmse010098 2 42 ? ? 1 1 ? 1 C42 C 13 152.72 ? ? 1 ? ? ? ? ? B4 ? bmse010098 2 43 ? ? 1 1 ? 1 C25 C 13 168.66 ? ? 1 ? ? ? ? ? AcC=O ? bmse010098 2 44 ? ? 1 1 ? 1 C26 C 13 168.66 ? ? 1 ? ? ? ? ? AcC=O ? bmse010098 2 45 ? ? 1 1 ? 1 H56 H 1 0.92 ? ? 1 ? ? ? ? ? BG ? bmse010098 2 46 ? ? 1 1 ? 1 H55 H 1 0.92 ? ? 1 ? ? ? ? ? BG ? bmse010098 2 47 ? ? 1 1 ? 1 H57 H 1 0.92 ? ? 1 ? ? ? ? ? BG ? bmse010098 2 48 ? ? 1 1 ? 1 H58 H 1 0.92 ? ? 1 ? ? ? ? ? BG ? bmse010098 2 49 ? ? 1 1 ? 1 H59 H 1 0.92 ? ? 1 ? ? ? ? ? BG ? bmse010098 2 50 ? ? 1 1 ? 1 H60 H 1 0.92 ? ? 1 ? ? ? ? ? BG ? bmse010098 2 51 ? ? 1 1 ? 1 H62 H 1 1.41 ? ? 1 ? ? ? ? ? G ? bmse010098 2 52 ? ? 1 1 ? 1 H63 H 1 1.41 ? ? 1 ? ? ? ? ? G ? bmse010098 2 53 ? ? 1 1 ? 1 H61 H 1 1.41 ? ? 1 ? ? ? ? ? G ? bmse010098 2 54 ? ? 1 1 ? 1 H64 H 1 1.41 ? ? 1 ? ? ? ? ? G ? bmse010098 2 55 ? ? 1 1 ? 1 H66 H 1 1.41 ? ? 1 ? ? ? ? ? G ? bmse010098 2 56 ? ? 1 1 ? 1 H65 H 1 1.41 ? ? 1 ? ? ? ? ? G ? bmse010098 2 57 ? ? 1 1 ? 1 H85 H 1 1.60 ? ? 1 ? ? ? ? ? BB ? bmse010098 2 58 ? ? 1 1 ? 1 H86 H 1 1.60 ? ? 1 ? ? ? ? ? BB ? bmse010098 2 59 ? ? 1 1 ? 1 H87 H 1 1.60 ? ? 1 ? ? ? ? ? BB ? bmse010098 2 60 ? ? 1 1 ? 1 H88 H 1 1.60 ? ? 1 ? ? ? ? ? BB ? bmse010098 2 61 ? ? 1 1 ? 1 H69 H 1 2.02 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 2 62 ? ? 1 1 ? 1 H67 H 1 2.02 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 2 63 ? ? 1 1 ? 1 H68 H 1 2.02 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 2 64 ? ? 1 1 ? 1 H72 H 1 2.02 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 2 65 ? ? 1 1 ? 1 H71 H 1 2.02 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 2 66 ? ? 1 1 ? 1 H70 H 1 2.02 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 2 67 ? ? 1 1 ? 1 H89 H 1 2.51 ? ? 1 ? ? ? ? ? BA ? bmse010098 2 68 ? ? 1 1 ? 1 H90 H 1 2.51 ? ? 1 ? ? ? ? ? BA ? bmse010098 2 69 ? ? 1 1 ? 1 H91 H 1 2.51 ? ? 1 ? ? ? ? ? BA ? bmse010098 2 70 ? ? 1 1 ? 1 H92 H 1 2.51 ? ? 1 ? ? ? ? ? BA ? bmse010098 2 71 ? ? 1 1 ? 1 H101 H 1 3.42 ? ? 1 ? ? ? ? ? B ? bmse010098 2 72 ? ? 1 1 ? 1 H102 H 1 3.42 ? ? 1 ? ? ? ? ? B ? bmse010098 2 73 ? ? 1 1 ? 1 H74 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 74 ? ? 1 1 ? 1 H75 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 75 ? ? 1 1 ? 1 H73 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 76 ? ? 1 1 ? 1 H78 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 77 ? ? 1 1 ? 1 H77 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 78 ? ? 1 1 ? 1 H76 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 79 ? ? 1 1 ? 1 H80 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 80 ? ? 1 1 ? 1 H79 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 81 ? ? 1 1 ? 1 H81 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 82 ? ? 1 1 ? 1 H82 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 83 ? ? 1 1 ? 1 H84 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 84 ? ? 1 1 ? 1 H83 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2 85 ? ? 1 1 ? 1 H103 H 1 5.18 ? ? 1 ? ? ? ? ? A ? bmse010098 2 86 ? ? 1 1 ? 1 H104 H 1 5.18 ? ? 1 ? ? ? ? ? A ? bmse010098 2 87 ? ? 1 1 ? 1 H95 H 1 6.63 ? ? 1 ? ? ? ? ? B2 ? bmse010098 2 88 ? ? 1 1 ? 1 H96 H 1 6.63 ? ? 1 ? ? ? ? ? B2 ? bmse010098 2 89 ? ? 1 1 ? 1 H93 H 1 6.69 ? ? 1 ? ? ? ? ? B6 ? bmse010098 2 90 ? ? 1 1 ? 1 H94 H 1 6.69 ? ? 1 ? ? ? ? ? B6 ? bmse010098 2 91 ? ? 1 1 ? 1 H99 H 1 6.96 ? ? 1 ? ? ? ? ? A2 ? bmse010098 2 92 ? ? 1 1 ? 1 H100 H 1 6.96 ? ? 1 ? ? ? ? ? A2 ? bmse010098 2 93 ? ? 1 1 ? 1 H97 H 1 7.25 ? ? 1 ? ? ? ? ? A6 ? bmse010098 2 94 ? ? 1 1 ? 1 H98 H 1 7.25 ? ? 1 ? ? ? ? ? A6 ? bmse010098 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 13 bmse010098 2 1 14 bmse010098 2 1 15 bmse010098 2 1 16 bmse010098 2 2 73 bmse010098 2 2 74 bmse010098 2 2 75 bmse010098 2 2 76 bmse010098 2 2 77 bmse010098 2 2 78 bmse010098 2 2 79 bmse010098 2 2 80 bmse010098 2 2 81 bmse010098 2 2 82 bmse010098 2 2 83 bmse010098 2 2 84 bmse010098 2 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_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 bmse010098 _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.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '1D 13C' 3 $sample_3 bmse010098 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 ? ? bmse010098 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_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 13.71 ? ? 1 ? ? ? ? ? BG ? bmse010098 3 2 ? ? 1 1 ? 1 C2 C 13 13.71 ? ? 1 ? ? ? ? ? BG ? bmse010098 3 3 ? ? 1 1 ? 1 C3 C 13 17.81 ? ? 1 ? ? ? ? ? G ? bmse010098 3 4 ? ? 1 1 ? 1 C4 C 13 17.81 ? ? 1 ? ? ? ? ? G ? bmse010098 3 5 ? ? 1 1 ? 1 C5 C 13 19.96 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 3 6 ? ? 1 1 ? 1 C6 C 13 19.96 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 3 7 ? ? 1 1 ? 1 C11 C 13 24.56 ? ? 1 ? ? ? ? ? BB ? bmse010098 3 8 ? ? 1 1 ? 1 C12 C 13 24.56 ? ? 1 ? ? ? ? ? BB ? bmse010098 3 9 ? ? 1 1 ? 1 C13 C 13 37.29 ? ? 1 ? ? ? ? ? BA ? bmse010098 3 10 ? ? 1 1 ? 1 C14 C 13 37.29 ? ? 1 ? ? ? ? ? BA ? bmse010098 3 11 ? ? 1 1 ? 1 C23 C 13 45.26 ? ? 1 ? ? ? ? ? B ? bmse010098 3 12 ? ? 1 1 ? 1 C24 C 13 45.26 ? ? 1 ? ? ? ? ? B ? bmse010098 3 13 ? ? 1 1 ? 1 C7 C 13 55.66 ? ? 4 ? ? ? ? ? OMe ? bmse010098 3 14 ? ? 1 1 ? 1 C8 C 13 55.66 ? ? 4 ? ? ? ? ? OMe ? bmse010098 3 15 ? ? 1 1 ? 1 C9 C 13 56.04 ? ? 4 ? ? ? ? ? OMe ? bmse010098 3 16 ? ? 1 1 ? 1 C10 C 13 56.04 ? ? 4 ? ? ? ? ? OMe ? bmse010098 3 17 ? ? 1 1 ? 1 C39 C 13 91.15 ? ? 1 ? ? ? ? ? A ? bmse010098 3 18 ? ? 1 1 ? 1 C40 C 13 91.15 ? ? 1 ? ? ? ? ? A ? bmse010098 3 19 ? ? 1 1 ? 1 C17 C 13 110.13 ? ? 1 ? ? ? ? ? B2 ? bmse010098 3 20 ? ? 1 1 ? 1 C18 C 13 110.13 ? ? 1 ? ? ? ? ? B2 ? bmse010098 3 21 ? ? 1 1 ? 1 C21 C 13 112.29 ? ? 1 ? ? ? ? ? A2 ? bmse010098 3 22 ? ? 1 1 ? 1 C22 C 13 112.29 ? ? 1 ? ? ? ? ? A2 ? bmse010098 3 23 ? ? 1 1 ? 1 C15 C 13 115.42 ? ? 1 ? ? ? ? ? B6 ? bmse010098 3 24 ? ? 1 1 ? 1 C16 C 13 115.42 ? ? 1 ? ? ? ? ? B6 ? bmse010098 3 25 ? ? 1 1 ? 1 C19 C 13 119.24 ? ? 1 ? ? ? ? ? A6 ? bmse010098 3 26 ? ? 1 1 ? 1 C20 C 13 119.24 ? ? 1 ? ? ? ? ? A6 ? bmse010098 3 27 ? ? 1 1 ? 1 C29 C 13 130.33 ? ? 1 ? ? ? ? ? A1 ? bmse010098 3 28 ? ? 1 1 ? 1 C30 C 13 130.33 ? ? 1 ? ? ? ? ? A1 ? bmse010098 3 29 ? ? 1 1 ? 1 C27 C 13 132.47 ? ? 1 ? ? ? ? ? B1 ? bmse010098 3 30 ? ? 1 1 ? 1 C28 C 13 132.47 ? ? 1 ? ? ? ? ? B1 ? bmse010098 3 31 ? ? 1 1 ? 1 C33 C 13 135.76 ? ? 1 ? ? ? ? ? A5 ? bmse010098 3 32 ? ? 1 1 ? 1 C34 C 13 135.76 ? ? 1 ? ? ? ? ? A5 ? bmse010098 3 33 ? ? 1 1 ? 1 C43 C 13 136.61 ? ? 1 ? ? ? ? ? A4 ? bmse010098 3 34 ? ? 1 1 ? 1 C44 C 13 136.61 ? ? 1 ? ? ? ? ? A4 ? bmse010098 3 35 ? ? 1 1 ? 1 C31 C 13 138.84 ? ? 1 ? ? ? ? ? B5 ? bmse010098 3 36 ? ? 1 1 ? 1 C32 C 13 138.84 ? ? 1 ? ? ? ? ? B5 ? bmse010098 3 37 ? ? 1 1 ? 1 C35 C 13 143.40 ? ? 1 ? ? ? ? ? B3 ? bmse010098 3 38 ? ? 1 1 ? 1 C36 C 13 143.40 ? ? 1 ? ? ? ? ? B3 ? bmse010098 3 39 ? ? 1 1 ? 1 C37 C 13 144.73 ? ? 1 ? ? ? ? ? A3 ? bmse010098 3 40 ? ? 1 1 ? 1 C38 C 13 144.73 ? ? 1 ? ? ? ? ? A3 ? bmse010098 3 41 ? ? 1 1 ? 1 C41 C 13 151.24 ? ? 1 ? ? ? ? ? B4 ? bmse010098 3 42 ? ? 1 1 ? 1 C42 C 13 151.24 ? ? 1 ? ? ? ? ? B4 ? bmse010098 3 43 ? ? 1 1 ? 1 C25 C 13 168.02 ? ? 1 ? ? ? ? ? AcC=O ? bmse010098 3 44 ? ? 1 1 ? 1 C26 C 13 168.02 ? ? 1 ? ? ? ? ? AcC=O ? bmse010098 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 13 bmse010098 3 1 14 bmse010098 3 1 15 bmse010098 3 1 16 bmse010098 3 stop_ save_