data_bmse010096 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010096 _Entry.Title Pinoresinol_biphenyl_acetate _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2009-09-01 _Entry.Last_release_date 2012-09-13 _Entry.Original_release_date 2009-09-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name Pinoresinol_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. ? ? bmse010096 2 John Ralph ? ? ? bmse010096 3 Sally Ralph ? ? ? bmse010096 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 bmse010096 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010096 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 144 bmse010096 "1H chemical shifts" 36 bmse010096 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-09-25 2009-05-26 original Author "Original spectra from USDA" bmse010096 2 2009-11-11 2009-11-11 update BMRB "added author and source information" bmse010096 3 2010-12-01 2010-12-01 update BMRB "Set correct NMR STAR version" bmse010096 4 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse010096 5 2011-09-07 2011-09-07 update BMRB "Ensured correct reference IDs" bmse010096 6 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse010096 7 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse010096 8 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse010096 9 2012-02-24 2012-02-24 update BMRB "Set Raw_data_flag to no, since there are no raw data" bmse010096 10 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677978 to database loop" bmse010096 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010096 _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. ? bmse010096 1 2 John Ralph ? ? ? bmse010096 1 3 Larry Landucci ? L. ? bmse010096 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010096 _Assembly.ID 1 _Assembly.Name 'Pinoresinol 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 Pinoresinol-biphenyl-acetate 1 $Pinoresinol-biphenyl-acetate yes native no no ? ? ? bmse010096 1 stop_ save_ save_Pinoresinol-biphenyl-acetate _Entity.Sf_category entity _Entity.Sf_framecode Pinoresinol-biphenyl-acetate _Entity.Entry_ID bmse010096 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'Pinoresinol 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 bmse010096 1 stop_ save_ 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 bmse010096 _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 $Pinoresinol-biphenyl-acetate . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010096 1 stop_ save_ 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 bmse010096 _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 $Pinoresinol-biphenyl-acetate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010096 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010096 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Pinoresinol biphenyl acetate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C48H50O16/c1-23(49)61-37-11-9-27(15-39(37)53-5)43-33-19-59-45(35(33)21-57-43)29-13-31(47(63-25(3)51)41(17-29)55-7)32-14-30(18-42(56-8)48(32)64-26(4)52)46-36-22-58-44(34(36)20-60-46)28-10-12-38(62-24(2)50)40(16-28)54-6/h9-18,33-36,43-46H,19-22H2,1-8H3 ; _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 'C48 H50 O16' _Chem_comp.Formula_weight 882.901 _Chem_comp.Formula_mono_iso_wt_nat 882.3098855586 _Chem_comp.Formula_mono_iso_wt_13C 930.470917773 _Chem_comp.Formula_mono_iso_wt_15N 882.3098855586 _Chem_comp.Formula_mono_iso_wt_13C_15N 930.470917773 _Chem_comp.Image_file_name standards/Pinoresinol_biphenyl_acetate/lit/jr_165.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/Pinoresinol_biphenyl_acetate/lit/jr_165.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _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 "Pinoresinol biphenyl acetate" synonym bmse010096 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 "Pinoresinol biphenyl acetate" Beilstein bmse010096 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical SMILES_STRING bmse010096 1 Isomeric SMILES_STRING bmse010096 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.Entry_ID _Chem_comp_atom.Comp_ID C1 AcMe C ? ? ? ? 499.3400 5.8150 ? ? ? bmse010096 1 C2 AcMe C ? ? ? ? 56.7170 73.2580 ? ? ? bmse010096 1 C3 AcMe C ? ? ? ? 340.1900 367.9450 ? ? ? bmse010096 1 C4 AcMe C ? ? ? ? 310.8440 374.1850 ? ? ? bmse010096 1 C5 OMe C ? ? ? ? 411.2750 24.3760 ? ? ? bmse010096 1 C6 OMe C ? ? ? ? 39.9440 209.7100 ? ? ? bmse010096 1 C7 OMe C ? ? ? ? 417.4190 298.4080 ? ? ? bmse010096 1 C8 OMe C ? ? ? ? 212.0090 342.0700 ? ? ? bmse010096 1 C9 B6 C ? ? ? ? 462.0620 119.8780 ? ? ? bmse010096 1 C10 B6 C ? ? ? ? 137.1650 162.2980 ? ? ? bmse010096 1 C11 B5 C ? ? ? ? 471.3800 91.3630 ? ? ? bmse010096 1 C12 B5 C ? ? ? ? 117.0530 140.0380 ? ? ? bmse010096 1 C13 A6 C ? ? ? ? 327.8540 237.7630 ? ? ? bmse010096 1 C14 A6 C ? ? ? ? 269.1650 250.2370 ? ? ? bmse010096 1 C15 B2 C ? ? ? ? 412.6700 103.7350 ? ? ? bmse010096 1 C16 B2 C ? ? ? ? 98.6120 197.1340 ? ? ? bmse010096 1 C17 A2 C ? ? ? ? 377.2700 253.8190 ? ? ? bmse010096 1 C18 A2 C ? ? ? ? 230.5490 285.0070 ? ? ? bmse010096 1 C19 BG C ? ? ? ? 366.4670 154.4530 ? ? ? bmse010096 1 C20 BG C ? ? ? ? 200.0030 189.8350 ? ? ? bmse010096 1 C21 AG C ? ? ? ? 423.3860 202.8640 ? ? ? bmse010096 1 C22 AG C ? ? ? ? 167.6960 257.2150 ? ? ? bmse010096 1 C23 BAcC=O C ? ? ? ? 490.0220 34.3330 ? ? ? bmse010096 1 C24 BAcC=O C ? ? ? ? 76.8290 95.5180 ? ? ? bmse010096 1 C25 AAcC=O C ? ? ? ? 349.4600 339.4150 ? ? ? bmse010096 1 C26 AAcC=O C ? ? ? ? 290.7710 351.8890 ? ? ? bmse010096 1 C27 B1 C ? ? ? ? 432.7070 126.0640 ? ? ? bmse010096 1 C28 B1 C ? ? ? ? 127.9460 190.8430 ? ? ? bmse010096 1 C29 A1 C ? ? ? ? 357.1970 231.5260 ? ? ? bmse010096 1 C30 A1 C ? ? ? ? 239.8190 256.4740 ? ? ? bmse010096 1 C31 A5 C ? ? ? ? 318.5840 266.2930 ? ? ? bmse010096 1 C32 A5 C ? ? ? ? 289.2380 272.5330 ? ? ? bmse010096 1 C33 BB C ? ? ? ? 395.0000 163.7230 ? ? ? bmse010096 1 C34 BB C ? ? ? ? 177.7070 209.9110 ? ? ? bmse010096 1 C35 AB C ? ? ? ? 395.0000 193.7230 ? ? ? bmse010096 1 C36 AB C ? ? ? ? 189.9110 237.3160 ? ? ? bmse010096 1 C37 B4 C ? ? ? ? 451.3460 69.0340 ? ? ? bmse010096 1 C38 B4 C ? ? ? ? 87.7190 146.3260 ? ? ? bmse010096 1 C39 B3 C ? ? ? ? 421.9910 75.2200 ? ? ? bmse010096 1 C40 B3 C ? ? ? ? 78.5000 174.8740 ? ? ? bmse010096 1 C41 A3 C ? ? ? ? 368.0000 282.3520 ? ? ? bmse010096 1 C42 A3 C ? ? ? ? 250.6220 307.3000 ? ? ? bmse010096 1 C43 BA C ? ? ? ? 423.3860 154.5820 ? ? ? bmse010096 1 C44 BA C ? ? ? ? 148.0580 213.1030 ? ? ? bmse010096 1 C45 AA C ? ? ? ? 366.4670 202.9930 ? ? ? bmse010096 1 C46 AA C ? ? ? ? 219.7460 234.1810 ? ? ? bmse010096 1 C47 A4 C ? ? ? ? 338.6570 288.5890 ? ? ? bmse010096 1 C48 A4 C ? ? ? ? 279.9680 301.0630 ? ? ? bmse010096 1 O49 ? O ? ? ? ? 510.0560 56.6620 ? ? ? bmse010096 1 O50 ? O ? ? ? ? 106.1630 89.2300 ? ? ? bmse010096 1 O51 ? O ? ? ? ? 378.8030 333.1780 ? ? ? bmse010096 1 O52 ? O ? ? ? ? 261.4280 358.1260 ? ? ? bmse010096 1 O53 ? O ? ? ? ? 401.9540 52.8910 ? ? ? bmse010096 1 O54 ? O ? ? ? ? 49.1660 181.1620 ? ? ? bmse010096 1 O55 ? O ? ? ? ? 388.0760 304.6450 ? ? ? bmse010096 1 O56 ? O ? ? ? ? 241.3520 335.8330 ? ? ? bmse010096 1 O57 ? O ? ? ? ? 440.8940 178.7230 ? ? ? bmse010096 1 O58 ? O ? ? ? ? 141.8810 242.2810 ? ? ? bmse010096 1 O59 ? O ? ? ? ? 348.8330 178.7230 ? ? ? bmse010096 1 O60 ? O ? ? ? ? 225.9830 204.8350 ? ? ? bmse010096 1 O61 ? O ? ? ? ? 460.6670 40.5190 ? ? ? bmse010096 1 O62 ? O ? ? ? ? 67.6070 124.0660 ? ? ? bmse010096 1 O63 ? O ? ? ? ? 329.3870 317.1190 ? ? ? bmse010096 1 O64 ? O ? ? ? ? 300.0410 323.3590 ? ? ? bmse010096 1 H65 AcMe H ? ? ? ? 481.6598 0.0382 ? ? ? bmse010096 1 H66 AcMe H ? ? ? ? 505.1168 -11.8652 ? ? ? bmse010096 1 H67 AcMe H ? ? ? ? 517.0201 11.5918 ? ? ? bmse010096 1 H68 AcMe H ? ? ? ? 42.9158 85.7274 ? ? ? bmse010096 1 H69 AcMe H ? ? ? ? 44.2476 59.4568 ? ? ? bmse010096 1 H70 AcMe H ? ? ? ? 70.5182 60.7886 ? ? ? bmse010096 1 H71 AcMe H ? ? ? ? 357.8796 373.6927 ? ? ? bmse010096 1 H72 AcMe H ? ? ? ? 334.4423 385.6346 ? ? ? bmse010096 1 H73 AcMe H ? ? ? ? 322.5004 362.1973 ? ? ? bmse010096 1 H74 AcMe H ? ? ? ? 324.6672 361.7400 ? ? ? bmse010096 1 H75 AcMe H ? ? ? ? 323.2890 388.0082 ? ? ? bmse010096 1 H76 AcMe H ? ? ? ? 297.0208 386.6300 ? ? ? bmse010096 1 H77 OMe H ? ? ? ? 393.5956 18.5969 ? ? ? bmse010096 1 H78 OMe H ? ? ? ? 417.0540 6.6966 ? ? ? bmse010096 1 H79 OMe H ? ? ? ? 428.9544 30.1551 ? ? ? bmse010096 1 H80 OMe H ? ? ? ? 57.6434 215.4275 ? ? ? bmse010096 1 H81 OMe H ? ? ? ? 34.2265 227.4094 ? ? ? bmse010096 1 H82 OMe H ? ? ? ? 22.2446 203.9925 ? ? ? bmse010096 1 H83 OMe H ? ? ? ? 413.5519 280.2144 ? ? ? bmse010096 1 H84 OMe H ? ? ? ? 435.6125 294.5409 ? ? ? bmse010096 1 H85 OMe H ? ? ? ? 421.2861 316.6015 ? ? ? bmse010096 1 H86 OMe H ? ? ? ? 215.8761 360.2635 ? ? ? bmse010096 1 H87 OMe H ? ? ? ? 193.8154 345.9371 ? ? ? bmse010096 1 H88 OMe H ? ? ? ? 208.1419 323.8765 ? ? ? bmse010096 1 H89 ? H ? ? ? ? 474.4842 133.7218 ? ? ? bmse010096 1 H90 ? H ? ? ? ? 155.3518 158.3992 ? ? ? bmse010096 1 H91 ? H ? ? ? ? 489.5802 87.5271 ? ? ? bmse010096 1 H92 ? H ? ? ? ? 122.7703 122.3385 ? ? ? bmse010096 1 H93 ? H ? ? ? ? 315.4082 223.9405 ? ? ? bmse010096 1 H94 ? H ? ? ? ? 274.9135 232.5476 ? ? ? bmse010096 1 H95 ? H ? ? ? ? 394.4698 107.5707 ? ? ? bmse010096 1 H96 ? H ? ? ? ? 92.8955 214.8338 ? ? ? bmse010096 1 H97 ? H ? ? ? ? 395.4635 249.9515 ? ? ? bmse010096 1 H98 ? H ? ? ? ? 212.3555 288.8745 ? ? ? bmse010096 1 H99 ? H ? ? ? ? 350.3590 145.1529 ? ? ? bmse010096 1 H100 BG2 H ? ? ? ? 374.0321 137.4610 ? ? ? bmse010096 1 H101 ? H ? ? ? ? 186.1805 177.3893 ? ? ? bmse010096 1 H102 BG2 H ? ? ? ? 210.9359 174.7873 ? ? ? bmse010096 1 H103 ? H ? ? ? ? 439.5074 212.1408 ? ? ? bmse010096 1 H104 AG2 H ? ? ? ? 415.8552 219.8713 ? ? ? bmse010096 1 H105 ? H ? ? ? ? 181.4935 269.6885 ? ? ? bmse010096 1 H106 AG2 H ? ? ? ? 156.7416 272.2470 ? ? ? bmse010096 1 H107 BB H ? ? ? ? 395.0241 145.1230 ? ? ? bmse010096 1 H108 BB H ? ? ? ? 170.1201 192.9287 ? ? ? bmse010096 1 H109 AB H ? ? ? ? 395.0241 212.3230 ? ? ? bmse010096 1 H110 AB H ? ? ? ? 197.4542 254.3178 ? ? ? bmse010096 1 H111 BA H ? ? ? ? 441.7607 151.6962 ? ? ? bmse010096 1 H112 BA H ? ? ? ? 130.0979 217.9397 ? ? ? bmse010096 1 H113 AA H ? ? ? ? 348.0961 205.9032 ? ? ? bmse010096 1 H114 AA H ? ? ? ? 237.7122 229.3667 ? ? ? bmse010096 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 bmse010096 1 C2 C2 BMRB bmse010096 1 C3 C3 BMRB bmse010096 1 C4 C4 BMRB bmse010096 1 C5 C5 BMRB bmse010096 1 C6 C6 BMRB bmse010096 1 C7 C7 BMRB bmse010096 1 C8 C8 BMRB bmse010096 1 C9 C9 BMRB bmse010096 1 C10 C10 BMRB bmse010096 1 C11 C11 BMRB bmse010096 1 C12 C12 BMRB bmse010096 1 C13 C13 BMRB bmse010096 1 C14 C14 BMRB bmse010096 1 C15 C15 BMRB bmse010096 1 C16 C16 BMRB bmse010096 1 C17 C17 BMRB bmse010096 1 C18 C18 BMRB bmse010096 1 C19 C19 BMRB bmse010096 1 C20 C20 BMRB bmse010096 1 C21 C21 BMRB bmse010096 1 C22 C22 BMRB bmse010096 1 C23 C23 BMRB bmse010096 1 C24 C24 BMRB bmse010096 1 C25 C25 BMRB bmse010096 1 C26 C26 BMRB bmse010096 1 C27 C27 BMRB bmse010096 1 C28 C28 BMRB bmse010096 1 C29 C29 BMRB bmse010096 1 C30 C30 BMRB bmse010096 1 C31 C31 BMRB bmse010096 1 C32 C32 BMRB bmse010096 1 C33 C33 BMRB bmse010096 1 C34 C34 BMRB bmse010096 1 C35 C35 BMRB bmse010096 1 C36 C36 BMRB bmse010096 1 C37 C37 BMRB bmse010096 1 C38 C38 BMRB bmse010096 1 C39 C39 BMRB bmse010096 1 C40 C40 BMRB bmse010096 1 C41 C41 BMRB bmse010096 1 C42 C42 BMRB bmse010096 1 C43 C43 BMRB bmse010096 1 C44 C44 BMRB bmse010096 1 C45 C45 BMRB bmse010096 1 C46 C46 BMRB bmse010096 1 C47 C47 BMRB bmse010096 1 C48 C48 BMRB bmse010096 1 O49 O49 BMRB bmse010096 1 O50 O50 BMRB bmse010096 1 O51 O51 BMRB bmse010096 1 O52 O52 BMRB bmse010096 1 O53 O53 BMRB bmse010096 1 O54 O54 BMRB bmse010096 1 O55 O55 BMRB bmse010096 1 O56 O56 BMRB bmse010096 1 O57 O57 BMRB bmse010096 1 O58 O58 BMRB bmse010096 1 O59 O59 BMRB bmse010096 1 O60 O60 BMRB bmse010096 1 O61 O61 BMRB bmse010096 1 O62 O62 BMRB bmse010096 1 O63 O63 BMRB bmse010096 1 O64 O64 BMRB bmse010096 1 H65 H65 BMRB bmse010096 1 H66 H66 BMRB bmse010096 1 H67 H67 BMRB bmse010096 1 H68 H68 BMRB bmse010096 1 H69 H69 BMRB bmse010096 1 H70 H70 BMRB bmse010096 1 H71 H71 BMRB bmse010096 1 H72 H72 BMRB bmse010096 1 H73 H73 BMRB bmse010096 1 H74 H74 BMRB bmse010096 1 H75 H75 BMRB bmse010096 1 H76 H76 BMRB bmse010096 1 H77 H77 BMRB bmse010096 1 H78 H78 BMRB bmse010096 1 H79 H79 BMRB bmse010096 1 H80 H80 BMRB bmse010096 1 H81 H81 BMRB bmse010096 1 H82 H82 BMRB bmse010096 1 H83 H83 BMRB bmse010096 1 H84 H84 BMRB bmse010096 1 H85 H85 BMRB bmse010096 1 H86 H86 BMRB bmse010096 1 H87 H87 BMRB bmse010096 1 H88 H88 BMRB bmse010096 1 H89 H89 BMRB bmse010096 1 H90 H90 BMRB bmse010096 1 H91 H91 BMRB bmse010096 1 H92 H92 BMRB bmse010096 1 H93 H93 BMRB bmse010096 1 H94 H94 BMRB bmse010096 1 H95 H95 BMRB bmse010096 1 H96 H96 BMRB bmse010096 1 H97 H97 BMRB bmse010096 1 H98 H98 BMRB bmse010096 1 H99 H99 BMRB bmse010096 1 H100 H100 BMRB bmse010096 1 H101 H101 BMRB bmse010096 1 H102 H102 BMRB bmse010096 1 H103 H103 BMRB bmse010096 1 H104 H104 BMRB bmse010096 1 H105 H105 BMRB bmse010096 1 H106 H106 BMRB bmse010096 1 H107 H107 BMRB bmse010096 1 H108 H108 BMRB bmse010096 1 H109 H109 BMRB bmse010096 1 H110 H110 BMRB bmse010096 1 H111 H111 BMRB bmse010096 1 H112 H112 BMRB bmse010096 1 H113 H113 BMRB bmse010096 1 H114 H114 BMRB bmse010096 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 C23 ? bmse010096 1 2 covalent SING C2 C24 ? bmse010096 1 3 covalent SING C3 C25 ? bmse010096 1 4 covalent SING C4 C26 ? bmse010096 1 5 covalent SING C5 O53 ? bmse010096 1 6 covalent SING C6 O54 ? bmse010096 1 7 covalent SING C7 O55 ? bmse010096 1 8 covalent SING C8 O56 ? bmse010096 1 9 covalent DOUB C9 C11 ? bmse010096 1 10 covalent SING C9 C27 ? bmse010096 1 11 covalent DOUB C10 C12 ? bmse010096 1 12 covalent SING C10 C28 ? bmse010096 1 13 covalent SING C11 C37 ? bmse010096 1 14 covalent SING C12 C38 ? bmse010096 1 15 covalent DOUB C13 C29 ? bmse010096 1 16 covalent SING C13 C31 ? bmse010096 1 17 covalent DOUB C14 C30 ? bmse010096 1 18 covalent SING C14 C32 ? bmse010096 1 19 covalent DOUB C15 C27 ? bmse010096 1 20 covalent SING C15 C39 ? bmse010096 1 21 covalent DOUB C16 C28 ? bmse010096 1 22 covalent SING C16 C40 ? bmse010096 1 23 covalent SING C17 C29 ? bmse010096 1 24 covalent DOUB C17 C41 ? bmse010096 1 25 covalent SING C18 C30 ? bmse010096 1 26 covalent DOUB C18 C42 ? bmse010096 1 27 covalent SING C19 C33 ? bmse010096 1 28 covalent SING C19 O59 ? bmse010096 1 29 covalent SING C20 C34 ? bmse010096 1 30 covalent SING C20 O60 ? bmse010096 1 31 covalent SING C21 C35 ? bmse010096 1 32 covalent SING C21 O57 ? bmse010096 1 33 covalent SING C22 C36 ? bmse010096 1 34 covalent SING C22 O58 ? bmse010096 1 35 covalent DOUB C23 O49 ? bmse010096 1 36 covalent SING C23 O61 ? bmse010096 1 37 covalent DOUB C24 O50 ? bmse010096 1 38 covalent SING C24 O62 ? bmse010096 1 39 covalent DOUB C25 O51 ? bmse010096 1 40 covalent SING C25 O63 ? bmse010096 1 41 covalent DOUB C26 O52 ? bmse010096 1 42 covalent SING C26 O64 ? bmse010096 1 43 covalent SING C27 C43 ? bmse010096 1 44 covalent SING C28 C44 ? bmse010096 1 45 covalent SING C29 C45 ? bmse010096 1 46 covalent SING C30 C46 ? bmse010096 1 47 covalent SING C31 C32 ? bmse010096 1 48 covalent DOUB C31 C47 ? bmse010096 1 49 covalent DOUB C32 C48 ? bmse010096 1 50 covalent SING C33 C35 ? bmse010096 1 51 covalent SING C33 C43 ? bmse010096 1 52 covalent SING C34 C36 ? bmse010096 1 53 covalent SING C34 C44 ? bmse010096 1 54 covalent SING C35 C45 ? bmse010096 1 55 covalent SING C36 C46 ? bmse010096 1 56 covalent DOUB C37 C39 ? bmse010096 1 57 covalent SING C37 O61 ? bmse010096 1 58 covalent DOUB C38 C40 ? bmse010096 1 59 covalent SING C38 O62 ? bmse010096 1 60 covalent SING C39 O53 ? bmse010096 1 61 covalent SING C40 O54 ? bmse010096 1 62 covalent SING C41 C47 ? bmse010096 1 63 covalent SING C41 O55 ? bmse010096 1 64 covalent SING C42 C48 ? bmse010096 1 65 covalent SING C42 O56 ? bmse010096 1 66 covalent SING C43 O57 ? bmse010096 1 67 covalent SING C44 O58 ? bmse010096 1 68 covalent SING C45 O59 ? bmse010096 1 69 covalent SING C46 O60 ? bmse010096 1 70 covalent SING C47 O63 ? bmse010096 1 71 covalent SING C48 O64 ? bmse010096 1 72 covalent SING C1 H65 ? bmse010096 1 73 covalent SING C1 H66 ? bmse010096 1 74 covalent SING C1 H67 ? bmse010096 1 75 covalent SING C2 H68 ? bmse010096 1 76 covalent SING C2 H69 ? bmse010096 1 77 covalent SING C2 H70 ? bmse010096 1 78 covalent SING C3 H71 ? bmse010096 1 79 covalent SING C3 H72 ? bmse010096 1 80 covalent SING C3 H73 ? bmse010096 1 81 covalent SING C4 H74 ? bmse010096 1 82 covalent SING C4 H75 ? bmse010096 1 83 covalent SING C4 H76 ? bmse010096 1 84 covalent SING C5 H77 ? bmse010096 1 85 covalent SING C5 H78 ? bmse010096 1 86 covalent SING C5 H79 ? bmse010096 1 87 covalent SING C6 H80 ? bmse010096 1 88 covalent SING C6 H81 ? bmse010096 1 89 covalent SING C6 H82 ? bmse010096 1 90 covalent SING C7 H83 ? bmse010096 1 91 covalent SING C7 H84 ? bmse010096 1 92 covalent SING C7 H85 ? bmse010096 1 93 covalent SING C8 H86 ? bmse010096 1 94 covalent SING C8 H87 ? bmse010096 1 95 covalent SING C8 H88 ? bmse010096 1 96 covalent SING C9 H89 ? bmse010096 1 97 covalent SING C10 H90 ? bmse010096 1 98 covalent SING C11 H91 ? bmse010096 1 99 covalent SING C12 H92 ? bmse010096 1 100 covalent SING C13 H93 ? bmse010096 1 101 covalent SING C14 H94 ? bmse010096 1 102 covalent SING C15 H95 ? bmse010096 1 103 covalent SING C16 H96 ? bmse010096 1 104 covalent SING C17 H97 ? bmse010096 1 105 covalent SING C18 H98 ? bmse010096 1 106 covalent SING C19 H99 ? bmse010096 1 107 covalent SING C19 H100 ? bmse010096 1 108 covalent SING C20 H101 ? bmse010096 1 109 covalent SING C20 H102 ? bmse010096 1 110 covalent SING C21 H103 ? bmse010096 1 111 covalent SING C21 H104 ? bmse010096 1 112 covalent SING C22 H105 ? bmse010096 1 113 covalent SING C22 H106 ? bmse010096 1 114 covalent SING C33 H107 ? bmse010096 1 115 covalent SING C34 H108 ? bmse010096 1 116 covalent SING C35 H109 ? bmse010096 1 117 covalent SING C36 H110 ? bmse010096 1 118 covalent SING C43 H111 ? bmse010096 1 119 covalent SING C44 H112 ? bmse010096 1 120 covalent SING C45 H113 ? bmse010096 1 121 covalent SING C46 H114 ? bmse010096 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 111677978 sid ? "Pinoresinol biphenyl acetate" ? "matching entry" ? bmse010096 1 yes USDA_NMR_database 165 "Compound Number" ? "Pinoresinol biphenyl acetate" ? "matching entry" ? bmse010096 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 bmse010096 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010096 _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 "Pinoresinol biphenyl acetate" "natural abundance" 1 $Pinoresinol-biphenyl-acetate ? Solute 14 ? ? mg/ml ? "John Pew" "Pinoresinol biphenyl acetate" n/a bmse010096 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010096 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010096 _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 "Pinoresinol biphenyl acetate" "natural abundance" 1 $Pinoresinol-biphenyl-acetate ? Solute 14 ? ? mg/ml ? "John Pew" "Pinoresinol biphenyl acetate" n/a bmse010096 2 2 acetone "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010096 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010096 _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 "Pinoresinol biphenyl acetate" "natural abundance" 1 $Pinoresinol-biphenyl-acetate ? Solute 14 ? ? mg/ml ? "John Pew" "Pinoresinol biphenyl acetate" n/a bmse010096 3 2 DMSO "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010096 3 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse010096 _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 bmse010096 1 temperature 297 ? K bmse010096 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010096 _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 ? ? bmse010096 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010096 1 stop_ save_ save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010096 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _NMR_spectrometer.Field_strength 250 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010096 _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 ? ? bmse010096 1 2 "1D 1H" no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010096 1 3 "1D 13C" no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010096 1 4 "1D 13C" no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010096 1 stop_ save_ 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 bmse010096 _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 ? ? ? bmse010096 1 C 13 CDCl3 "solvent carbon" ppm 77.00 internal direct ? ? ? ? bmse010096 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 bmse010096 _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 ? ? ? bmse010096 2 C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010096 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 bmse010096 _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 ? ? ? bmse010096 3 C 13 DMSO-d6 "solvent methyl carbon" ppm 39.50 internal direct ? ? ? ? bmse010096 3 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 bmse010096 _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 bmse010096 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 ? ? bmse010096 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 20.47 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 1 2 ? ? 1 1 ? 1 C2 C 13 20.47 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 1 3 ? ? 1 1 ? 1 C3 C 13 20.67 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 1 4 ? ? 1 1 ? 1 C4 C 13 20.67 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 1 5 ? ? 1 1 ? 1 C35 C 13 54.28 ? ? 1 ? ? ? ? ? AB ? bmse010096 1 6 ? ? 1 1 ? 1 C36 C 13 54.28 ? ? 1 ? ? ? ? ? AB ? bmse010096 1 7 ? ? 1 1 ? 1 C33 C 13 54.37 ? ? 1 ? ? ? ? ? BB ? bmse010096 1 8 ? ? 1 1 ? 1 C34 C 13 54.37 ? ? 1 ? ? ? ? ? BB ? bmse010096 1 9 ? ? 1 1 ? 1 C5 C 13 55.96 ? ? 4 ? ? ? ? ? OMe ? bmse010096 1 10 ? ? 1 1 ? 1 C6 C 13 55.96 ? ? 4 ? ? ? ? ? OMe ? bmse010096 1 11 ? ? 1 1 ? 1 C7 C 13 56.17 ? ? 4 ? ? ? ? ? OMe ? bmse010096 1 12 ? ? 1 1 ? 1 C8 C 13 56.17 ? ? 4 ? ? ? ? ? OMe ? bmse010096 1 13 ? ? 1 1 ? 1 C21 C 13 71.95 ? ? 1 ? ? ? ? ? AG ? bmse010096 1 14 ? ? 1 1 ? 1 C22 C 13 71.95 ? ? 1 ? ? ? ? ? AG ? bmse010096 1 15 ? ? 1 1 ? 1 C19 C 13 72.05 ? ? 1 ? ? ? ? ? BG ? bmse010096 1 16 ? ? 1 1 ? 1 C20 C 13 72.05 ? ? 1 ? ? ? ? ? BG ? bmse010096 1 17 ? ? 1 1 ? 1 C45 C 13 85.49 ? ? 1 ? ? ? ? ? AA ? bmse010096 1 18 ? ? 1 1 ? 1 C46 C 13 85.49 ? ? 1 ? ? ? ? ? AA ? bmse010096 1 19 ? ? 1 1 ? 1 C43 C 13 85.49 ? ? 1 ? ? ? ? ? BA ? bmse010096 1 20 ? ? 1 1 ? 1 C44 C 13 85.49 ? ? 1 ? ? ? ? ? BA ? bmse010096 1 21 ? ? 1 1 ? 1 C17 C 13 109.40 ? ? 1 ? ? ? ? ? A2 ? bmse010096 1 22 ? ? 1 1 ? 1 C18 C 13 109.40 ? ? 1 ? ? ? ? ? A2 ? bmse010096 1 23 ? ? 1 1 ? 1 C15 C 13 109.89 ? ? 1 ? ? ? ? ? B2 ? bmse010096 1 24 ? ? 1 1 ? 1 C16 C 13 109.89 ? ? 1 ? ? ? ? ? B2 ? bmse010096 1 25 ? ? 1 1 ? 1 C9 C 13 117.96 ? ? 1 ? ? ? ? ? B6 ? bmse010096 1 26 ? ? 1 1 ? 1 C10 C 13 117.96 ? ? 1 ? ? ? ? ? B6 ? bmse010096 1 27 ? ? 1 1 ? 1 C13 C 13 119.79 ? ? 1 ? ? ? ? ? A6 ? bmse010096 1 28 ? ? 1 1 ? 1 C14 C 13 119.79 ? ? 1 ? ? ? ? ? A6 ? bmse010096 1 29 ? ? 1 1 ? 1 C11 C 13 122.76 ? ? 1 ? ? ? ? ? B5 ? bmse010096 1 30 ? ? 1 1 ? 1 C12 C 13 122.76 ? ? 1 ? ? ? ? ? B5 ? bmse010096 1 31 ? ? 1 1 ? 1 C31 C 13 131.38 ? ? 1 ? ? ? ? ? A5 ? bmse010096 1 32 ? ? 1 1 ? 1 C32 C 13 131.38 ? ? 1 ? ? ? ? ? A5 ? bmse010096 1 33 ? ? 1 1 ? 1 C47 C 13 136.93 ? ? 1 ? ? ? ? ? A4 ? bmse010096 1 34 ? ? 1 1 ? 1 C48 C 13 136.93 ? ? 1 ? ? ? ? ? A4 ? bmse010096 1 35 ? ? 1 1 ? 1 C37 C 13 139.13 ? ? 1 ? ? ? ? ? B4 ? bmse010096 1 36 ? ? 1 1 ? 1 C38 C 13 139.13 ? ? 1 ? ? ? ? ? B4 ? bmse010096 1 37 ? ? 1 1 ? 1 C29 C 13 139.40 ? ? 1 ? ? ? ? ? A1 ? bmse010096 1 38 ? ? 1 1 ? 1 C30 C 13 139.40 ? ? 1 ? ? ? ? ? A1 ? bmse010096 1 39 ? ? 1 1 ? 1 C27 C 13 140.02 ? ? 1 ? ? ? ? ? B1 ? bmse010096 1 40 ? ? 1 1 ? 1 C28 C 13 140.02 ? ? 1 ? ? ? ? ? B1 ? bmse010096 1 41 ? ? 1 1 ? 1 C41 C 13 151.24 ? ? 1 ? ? ? ? ? A3 ? bmse010096 1 42 ? ? 1 1 ? 1 C42 C 13 151.24 ? ? 1 ? ? ? ? ? A3 ? bmse010096 1 43 ? ? 1 1 ? 1 C39 C 13 151.51 ? ? 1 ? ? ? ? ? B3 ? bmse010096 1 44 ? ? 1 1 ? 1 C40 C 13 151.51 ? ? 1 ? ? ? ? ? B3 ? bmse010096 1 45 ? ? 1 1 ? 1 C25 C 13 168.71 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010096 1 46 ? ? 1 1 ? 1 C26 C 13 168.71 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010096 1 47 ? ? 1 1 ? 1 C23 C 13 169.08 ? ? 1 ? ? ? ? ? BAcC=O ? bmse010096 1 48 ? ? 1 1 ? 1 C24 C 13 169.08 ? ? 1 ? ? ? ? ? BAcC=O ? bmse010096 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 bmse010096 1 1 2 bmse010096 1 1 3 bmse010096 1 1 4 bmse010096 1 2 9 bmse010096 1 2 10 bmse010096 1 2 11 bmse010096 1 2 12 bmse010096 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 bmse010096 _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 bmse010096 2 3 "1D 13C" 2 $sample_2 bmse010096 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 ? ? bmse010096 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 20.42 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 2 ? ? 1 1 ? 1 C2 C 13 20.42 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 3 ? ? 1 1 ? 1 C3 C 13 20.49 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 4 ? ? 1 1 ? 1 C4 C 13 20.49 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 5 ? ? 1 1 ? 1 C35 C 13 55.40 ? ? 1 ? ? ? ? ? AB ? bmse010096 2 6 ? ? 1 1 ? 1 C36 C 13 55.40 ? ? 1 ? ? ? ? ? AB ? bmse010096 2 7 ? ? 1 1 ? 1 C33 C 13 55.40 ? ? 1 ? ? ? ? ? BB ? bmse010096 2 8 ? ? 1 1 ? 1 C34 C 13 55.40 ? ? 1 ? ? ? ? ? BB ? bmse010096 2 9 ? ? 1 1 ? 1 C5 C 13 56.22 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 10 ? ? 1 1 ? 1 C6 C 13 56.22 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 11 ? ? 1 1 ? 1 C7 C 13 56.47 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 12 ? ? 1 1 ? 1 C8 C 13 56.47 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 13 ? ? 1 1 ? 1 C21 C 13 72.62 ? ? 1 ? ? ? ? ? AG ? bmse010096 2 14 ? ? 1 1 ? 1 C22 C 13 72.62 ? ? 1 ? ? ? ? ? AG ? bmse010096 2 15 ? ? 1 1 ? 1 C19 C 13 72.62 ? ? 1 ? ? ? ? ? BG ? bmse010096 2 16 ? ? 1 1 ? 1 C20 C 13 72.62 ? ? 1 ? ? ? ? ? BG ? bmse010096 2 17 ? ? 1 1 ? 1 C45 C 13 86.17 ? ? 1 ? ? ? ? ? AA ? bmse010096 2 18 ? ? 1 1 ? 1 C46 C 13 86.17 ? ? 1 ? ? ? ? ? AA ? bmse010096 2 19 ? ? 1 1 ? 1 C43 C 13 86.17 ? ? 1 ? ? ? ? ? BA ? bmse010096 2 20 ? ? 1 1 ? 1 C44 C 13 86.17 ? ? 1 ? ? ? ? ? BA ? bmse010096 2 21 ? ? 1 1 ? 1 C17 C 13 110.55 ? ? 1 ? ? ? ? ? A2 ? bmse010096 2 22 ? ? 1 1 ? 1 C18 C 13 110.55 ? ? 1 ? ? ? ? ? A2 ? bmse010096 2 23 ? ? 1 1 ? 1 C15 C 13 111.09 ? ? 1 ? ? ? ? ? B2 ? bmse010096 2 24 ? ? 1 1 ? 1 C16 C 13 111.09 ? ? 1 ? ? ? ? ? B2 ? bmse010096 2 25 ? ? 1 1 ? 1 C9 C 13 118.62 ? ? 1 ? ? ? ? ? B6 ? bmse010096 2 26 ? ? 1 1 ? 1 C10 C 13 118.62 ? ? 1 ? ? ? ? ? B6 ? bmse010096 2 27 ? ? 1 1 ? 1 C13 C 13 120.26 ? ? 1 ? ? ? ? ? A6 ? bmse010096 2 28 ? ? 1 1 ? 1 C14 C 13 120.26 ? ? 1 ? ? ? ? ? A6 ? bmse010096 2 29 ? ? 1 1 ? 1 C11 C 13 123.47 ? ? 1 ? ? ? ? ? B5 ? bmse010096 2 30 ? ? 1 1 ? 1 C12 C 13 123.47 ? ? 1 ? ? ? ? ? B5 ? bmse010096 2 31 ? ? 1 1 ? 1 C31 C 13 132.09 ? ? 1 ? ? ? ? ? A5 ? bmse010096 2 32 ? ? 1 1 ? 1 C32 C 13 132.09 ? ? 1 ? ? ? ? ? A5 ? bmse010096 2 33 ? ? 1 1 ? 1 C47 C 13 137.76 ? ? 1 ? ? ? ? ? A4 ? bmse010096 2 34 ? ? 1 1 ? 1 C48 C 13 137.76 ? ? 1 ? ? ? ? ? A4 ? bmse010096 2 35 ? ? 1 1 ? 1 C37 C 13 140.12 ? ? 1 ? ? ? ? ? B4 ? bmse010096 2 36 ? ? 1 1 ? 1 C38 C 13 140.12 ? ? 1 ? ? ? ? ? B4 ? bmse010096 2 37 ? ? 1 1 ? 1 C29 C 13 141.07 ? ? 1 ? ? ? ? ? A1 ? bmse010096 2 38 ? ? 1 1 ? 1 C30 C 13 141.07 ? ? 1 ? ? ? ? ? A1 ? bmse010096 2 39 ? ? 1 1 ? 1 C27 C 13 141.80 ? ? 1 ? ? ? ? ? B1 ? bmse010096 2 40 ? ? 1 1 ? 1 C28 C 13 141.80 ? ? 1 ? ? ? ? ? B1 ? bmse010096 2 41 ? ? 1 1 ? 1 C41 C 13 152.27 ? ? 1 ? ? ? ? ? A3 ? bmse010096 2 42 ? ? 1 1 ? 1 C42 C 13 152.27 ? ? 1 ? ? ? ? ? A3 ? bmse010096 2 43 ? ? 1 1 ? 1 C39 C 13 152.59 ? ? 1 ? ? ? ? ? B3 ? bmse010096 2 44 ? ? 1 1 ? 1 C40 C 13 152.59 ? ? 1 ? ? ? ? ? B3 ? bmse010096 2 45 ? ? 1 1 ? 1 C25 C 13 168.83 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010096 2 46 ? ? 1 1 ? 1 C26 C 13 168.83 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010096 2 47 ? ? 1 1 ? 1 C23 C 13 169.02 ? ? 1 ? ? ? ? ? BAcC=O ? bmse010096 2 48 ? ? 1 1 ? 1 C24 C 13 169.02 ? ? 1 ? ? ? ? ? BAcC=O ? bmse010096 2 49 ? ? 1 1 ? 1 H65 H 1 2.00 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 50 ? ? 1 1 ? 1 H66 H 1 2.00 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 51 ? ? 1 1 ? 1 H67 H 1 2.00 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 52 ? ? 1 1 ? 1 H68 H 1 2.00 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 53 ? ? 1 1 ? 1 H69 H 1 2.00 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 54 ? ? 1 1 ? 1 H70 H 1 2.00 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 55 ? ? 1 1 ? 1 H71 H 1 2.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 56 ? ? 1 1 ? 1 H72 H 1 2.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 57 ? ? 1 1 ? 1 H73 H 1 2.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 58 ? ? 1 1 ? 1 H74 H 1 2.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 59 ? ? 1 1 ? 1 H75 H 1 2.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 60 ? ? 1 1 ? 1 H76 H 1 2.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 2 61 ? ? 1 1 ? 1 H77 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 62 ? ? 1 1 ? 1 H78 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 63 ? ? 1 1 ? 1 H79 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 64 ? ? 1 1 ? 1 H80 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 65 ? ? 1 1 ? 1 H81 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 66 ? ? 1 1 ? 1 H82 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 67 ? ? 1 1 ? 1 H83 H 1 3.84 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 68 ? ? 1 1 ? 1 H84 H 1 3.84 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 69 ? ? 1 1 ? 1 H85 H 1 3.84 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 70 ? ? 1 1 ? 1 H86 H 1 3.84 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 71 ? ? 1 1 ? 1 H87 H 1 3.84 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 72 ? ? 1 1 ? 1 H88 H 1 3.84 ? ? 4 ? ? ? ? ? OMe ? bmse010096 2 73 ? ? 1 1 ? 1 H109 H 1 3.14 ? ? 1 ? ? ? ? ? AB ? bmse010096 2 74 ? ? 1 1 ? 1 H110 H 1 3.14 ? ? 1 ? ? ? ? ? AB ? bmse010096 2 75 ? ? 1 1 ? 1 H107 H 1 3.14 ? ? 1 ? ? ? ? ? BB ? bmse010096 2 76 ? ? 1 1 ? 1 H108 H 1 3.14 ? ? 1 ? ? ? ? ? BB ? bmse010096 2 77 ? ? 1 1 ? 1 H104 H 1 4.28 ? ? 1 ? ? ? ? ? AG2 ? bmse010096 2 78 ? ? 1 1 ? 1 H106 H 1 4.28 ? ? 1 ? ? ? ? ? AG2 ? bmse010096 2 79 ? ? 1 1 ? 1 H100 H 1 4.28 ? ? 1 ? ? ? ? ? BG2 ? bmse010096 2 80 ? ? 1 1 ? 1 H102 H 1 4.28 ? ? 1 ? ? ? ? ? BG2 ? bmse010096 2 81 ? ? 1 1 ? 1 H113 H 1 4.80 ? ? 1 ? ? ? ? ? AA ? bmse010096 2 82 ? ? 1 1 ? 1 H114 H 1 4.80 ? ? 1 ? ? ? ? ? AA ? bmse010096 2 83 ? ? 1 1 ? 1 H111 H 1 4.80 ? ? 1 ? ? ? ? ? BA ? bmse010096 2 84 ? ? 1 1 ? 1 H112 H 1 4.80 ? ? 1 ? ? ? ? ? BA ? bmse010096 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 bmse010096 2 1 2 bmse010096 2 1 3 bmse010096 2 1 4 bmse010096 2 2 9 bmse010096 2 2 10 bmse010096 2 2 11 bmse010096 2 2 12 bmse010096 2 3 49 bmse010096 2 3 50 bmse010096 2 3 51 bmse010096 2 3 52 bmse010096 2 3 53 bmse010096 2 3 54 bmse010096 2 3 55 bmse010096 2 3 56 bmse010096 2 3 57 bmse010096 2 3 58 bmse010096 2 3 59 bmse010096 2 3 60 bmse010096 2 4 61 bmse010096 2 4 62 bmse010096 2 4 63 bmse010096 2 4 64 bmse010096 2 4 65 bmse010096 2 4 66 bmse010096 2 4 67 bmse010096 2 4 68 bmse010096 2 4 69 bmse010096 2 4 70 bmse010096 2 4 71 bmse010096 2 4 72 bmse010096 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 bmse010096 _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 bmse010096 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 ? ? bmse010096 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 20.19 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 3 2 ? ? 1 1 ? 1 C2 C 13 20.19 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 3 3 ? ? 1 1 ? 1 C3 C 13 21.16 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 3 4 ? ? 1 1 ? 1 C4 C 13 21.16 ? ? 4 ? ? ? ? ? AcMe ? bmse010096 3 5 ? ? 1 1 ? 1 C35 C 13 54.57 ? ? 1 ? ? ? ? ? AB ? bmse010096 3 6 ? ? 1 1 ? 1 C36 C 13 54.57 ? ? 1 ? ? ? ? ? AB ? bmse010096 3 7 ? ? 1 1 ? 1 C33 C 13 54.57 ? ? 1 ? ? ? ? ? BB ? bmse010096 3 8 ? ? 1 1 ? 1 C34 C 13 54.57 ? ? 1 ? ? ? ? ? BB ? bmse010096 3 9 ? ? 1 1 ? 1 C5 C 13 56.52 ? ? 4 ? ? ? ? ? OMe ? bmse010096 3 10 ? ? 1 1 ? 1 C6 C 13 56.52 ? ? 4 ? ? ? ? ? OMe ? bmse010096 3 11 ? ? 1 1 ? 1 C7 C 13 56.82 ? ? 4 ? ? ? ? ? OMe ? bmse010096 3 12 ? ? 1 1 ? 1 C8 C 13 56.82 ? ? 4 ? ? ? ? ? OMe ? bmse010096 3 13 ? ? 1 1 ? 1 C21 C 13 72.09 ? ? 1 ? ? ? ? ? AG ? bmse010096 3 14 ? ? 1 1 ? 1 C22 C 13 72.09 ? ? 1 ? ? ? ? ? AG ? bmse010096 3 15 ? ? 1 1 ? 1 C19 C 13 72.09 ? ? 1 ? ? ? ? ? BG ? bmse010096 3 16 ? ? 1 1 ? 1 C20 C 13 72.09 ? ? 1 ? ? ? ? ? BG ? bmse010096 3 17 ? ? 1 1 ? 1 C45 C 13 85.32 ? ? 1 ? ? ? ? ? AA ? bmse010096 3 18 ? ? 1 1 ? 1 C46 C 13 85.32 ? ? 1 ? ? ? ? ? AA ? bmse010096 3 19 ? ? 1 1 ? 1 C43 C 13 85.42 ? ? 1 ? ? ? ? ? BA ? bmse010096 3 20 ? ? 1 1 ? 1 C44 C 13 85.42 ? ? 1 ? ? ? ? ? BA ? bmse010096 3 21 ? ? 1 1 ? 1 C17 C 13 110.80 ? ? 1 ? ? ? ? ? A2 ? bmse010096 3 22 ? ? 1 1 ? 1 C18 C 13 110.80 ? ? 1 ? ? ? ? ? A2 ? bmse010096 3 23 ? ? 1 1 ? 1 C15 C 13 111.18 ? ? 1 ? ? ? ? ? B2 ? bmse010096 3 24 ? ? 1 1 ? 1 C16 C 13 111.18 ? ? 1 ? ? ? ? ? B2 ? bmse010096 3 25 ? ? 1 1 ? 1 C9 C 13 118.63 ? ? 1 ? ? ? ? ? B6 ? bmse010096 3 26 ? ? 1 1 ? 1 C10 C 13 118.63 ? ? 1 ? ? ? ? ? B6 ? bmse010096 3 27 ? ? 1 1 ? 1 C13 C 13 119.80 ? ? 1 ? ? ? ? ? A6 ? bmse010096 3 28 ? ? 1 1 ? 1 C14 C 13 119.80 ? ? 1 ? ? ? ? ? A6 ? bmse010096 3 29 ? ? 1 1 ? 1 C11 C 13 123.36 ? ? 1 ? ? ? ? ? B5 ? bmse010096 3 30 ? ? 1 1 ? 1 C12 C 13 123.36 ? ? 1 ? ? ? ? ? B5 ? bmse010096 3 31 ? ? 1 1 ? 1 C31 C 13 131.16 ? ? 1 ? ? ? ? ? A5 ? bmse010096 3 32 ? ? 1 1 ? 1 C32 C 13 131.16 ? ? 1 ? ? ? ? ? A5 ? bmse010096 3 33 ? ? 1 1 ? 1 C47 C 13 136.84 ? ? 1 ? ? ? ? ? A4 ? bmse010096 3 34 ? ? 1 1 ? 1 C48 C 13 136.84 ? ? 1 ? ? ? ? ? A4 ? bmse010096 3 35 ? ? 1 1 ? 1 C37 C 13 139.23 ? ? 1 ? ? ? ? ? B4 ? bmse010096 3 36 ? ? 1 1 ? 1 C38 C 13 139.23 ? ? 1 ? ? ? ? ? B4 ? bmse010096 3 37 ? ? 1 1 ? 1 C29 C 13 140.59 ? ? 1 ? ? ? ? ? A1 ? bmse010096 3 38 ? ? 1 1 ? 1 C30 C 13 140.59 ? ? 1 ? ? ? ? ? A1 ? bmse010096 3 39 ? ? 1 1 ? 1 C27 C 13 141.24 ? ? 1 ? ? ? ? ? B1 ? bmse010096 3 40 ? ? 1 1 ? 1 C28 C 13 141.24 ? ? 1 ? ? ? ? ? B1 ? bmse010096 3 41 ? ? 1 1 ? 1 C41 C 13 151.52 ? ? 1 ? ? ? ? ? A3 ? bmse010096 3 42 ? ? 1 1 ? 1 C42 C 13 151.52 ? ? 1 ? ? ? ? ? A3 ? bmse010096 3 43 ? ? 1 1 ? 1 C39 C 13 151.86 ? ? 1 ? ? ? ? ? B3 ? bmse010096 3 44 ? ? 1 1 ? 1 C40 C 13 151.86 ? ? 1 ? ? ? ? ? B3 ? bmse010096 3 45 ? ? 1 1 ? 1 C25 C 13 168.93 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010096 3 46 ? ? 1 1 ? 1 C26 C 13 168.93 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010096 3 47 ? ? 1 1 ? 1 C23 C 13 169.32 ? ? 1 ? ? ? ? ? BAcC=O ? bmse010096 3 48 ? ? 1 1 ? 1 C24 C 13 169.32 ? ? 1 ? ? ? ? ? BAcC=O ? bmse010096 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 bmse010096 3 1 2 bmse010096 3 1 3 bmse010096 3 1 4 bmse010096 3 2 9 bmse010096 3 2 10 bmse010096 3 2 11 bmse010096 3 2 12 bmse010096 3 stop_ save_