data_bmse010098
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 2012-09-13
_Entry.Original_release_date 2009-11-23
_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 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.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 2010-12-01 update BMRB "Set correct NMR STAR version" bmse010098
3 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse010098
4 2011-09-07 2011-09-07 update BMRB "Ensured correct reference IDs" bmse010098
5 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse010098
6 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse010098
7 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse010098
8 2012-02-24 2012-02-24 update BMRB "Set Raw_data_flag to no, since there are no raw data" bmse010098
9 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677980 to database loop" bmse010098
stop_
save_
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_
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_
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_
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_
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_
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=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
;
_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 standards/Phenylcoumaran_biphenyl_acetate/lit/jr_169.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name standards/Phenylcoumaran_biphenyl_acetate/lit/jr_169.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
"Phenylcoumaran biphenyl acetate" synonym 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.Entry_ID
_Chem_comp_atom.Comp_ID
C1 BG C ? ? ? ? 8.0915 199.2690 ? ? ? bmse010098 1
C2 BG C ? ? ? ? 541.9084 118.7310 ? ? ? bmse010098 1
C3 G C ? ? ? ? 181.2885 175.8578 ? ? ? bmse010098 1
C4 G C ? ? ? ? 368.7115 95.3167 ? ? ? bmse010098 1
C5 AcMe C ? ? ? ? 360.2516 257.1181 ? ? ? bmse010098 1
C6 AcMe C ? ? ? ? 189.7516 122.8819 ? ? ? bmse010098 1
C7 OMe C ? ? ? ? 88.6327 307.7690 ? ? ? bmse010098 1
C8 OMe C ? ? ? ? 461.3673 227.2310 ? ? ? bmse010098 1
C9 OMe C ? ? ? ? 267.2516 310.8101 ? ? ? bmse010098 1
C10 OMe C ? ? ? ? 282.7516 69.1899 ? ? ? bmse010098 1
C11 BB C ? ? ? ? 34.9375 214.7690 ? ? ? bmse010098 1
C12 BB C ? ? ? ? 515.0624 134.2310 ? ? ? bmse010098 1
C13 BA C ? ? ? ? 61.7867 199.2690 ? ? ? bmse010098 1
C14 BA C ? ? ? ? 488.2165 118.7310 ? ? ? bmse010098 1
C15 B6 C ? ? ? ? 115.4787 199.2690 ? ? ? bmse010098 1
C16 B6 C ? ? ? ? 434.5214 118.7310 ? ? ? bmse010098 1
C17 B2 C ? ? ? ? 88.6327 245.7690 ? ? ? bmse010098 1
C18 B2 C ? ? ? ? 461.3673 165.2310 ? ? ? bmse010098 1
C19 A6 C ? ? ? ? 236.2516 203.4230 ? ? ? bmse010098 1
C20 A6 C ? ? ? ? 313.7516 176.5770 ? ? ? bmse010098 1
C21 A2 C ? ? ? ? 236.2516 257.1181 ? ? ? bmse010098 1
C22 A2 C ? ? ? ? 313.7516 122.8819 ? ? ? bmse010098 1
C23 B C ? ? ? ? 171.6568 205.3233 ? ? ? bmse010098 1
C24 B C ? ? ? ? 378.3431 124.7822 ? ? ? bmse010098 1
C25 AcC=O C ? ? ? ? 329.2516 257.1181 ? ? ? bmse010098 1
C26 AcC=O C ? ? ? ? 220.7516 122.8819 ? ? ? bmse010098 1
C27 B1 C ? ? ? ? 88.6327 214.7690 ? ? ? bmse010098 1
C28 B1 C ? ? ? ? 461.3673 134.2310 ? ? ? bmse010098 1
C29 A1 C ? ? ? ? 220.7516 230.2690 ? ? ? bmse010098 1
C30 A1 C ? ? ? ? 329.2516 149.7310 ? ? ? bmse010098 1
C31 B5 C ? ? ? ? 142.3246 214.7690 ? ? ? bmse010098 1
C32 B5 C ? ? ? ? 407.6754 134.2310 ? ? ? bmse010098 1
C33 A5 C ? ? ? ? 267.2516 203.4230 ? ? ? bmse010098 1
C34 A5 C ? ? ? ? 282.7516 176.5770 ? ? ? bmse010098 1
C35 B3 C ? ? ? ? 115.4787 261.2690 ? ? ? bmse010098 1
C36 B3 C ? ? ? ? 434.5214 180.7310 ? ? ? bmse010098 1
C37 A3 C ? ? ? ? 267.2516 257.1181 ? ? ? bmse010098 1
C38 A3 C ? ? ? ? 282.7516 122.8819 ? ? ? bmse010098 1
C39 A C ? ? ? ? 189.7516 230.2690 ? ? ? bmse010098 1
C40 A C ? ? ? ? 360.2516 149.7310 ? ? ? bmse010098 1
C41 B4 C ? ? ? ? 142.3246 245.7690 ? ? ? bmse010098 1
C42 B4 C ? ? ? ? 407.6754 165.2310 ? ? ? bmse010098 1
C43 A4 C ? ? ? ? 282.7516 230.2690 ? ? ? bmse010098 1
C44 A4 C ? ? ? ? 267.2516 149.7310 ? ? ? bmse010098 1
O45 ? O ? ? ? ? 313.7516 283.9641 ? ? ? bmse010098 1
O46 ? O ? ? ? ? 236.2516 96.0359 ? ? ? bmse010098 1
O47 ? O ? ? ? ? 115.4787 292.2690 ? ? ? bmse010098 1
O48 ? O ? ? ? ? 434.5214 211.7310 ? ? ? bmse010098 1
O49 ? O ? ? ? ? 282.7516 283.9641 ? ? ? bmse010098 1
O50 ? O ? ? ? ? 267.2516 96.0359 ? ? ? bmse010098 1
O51 ? O ? ? ? ? 313.7516 230.2690 ? ? ? bmse010098 1
O52 ? O ? ? ? ? 236.2516 149.7310 ? ? ? bmse010098 1
O53 ? O ? ? ? ? 171.6568 255.2178 ? ? ? bmse010098 1
O54 ? O ? ? ? ? 378.3431 174.6767 ? ? ? bmse010098 1
H55 BG H ? ? ? ? -1.5187 215.9139 ? ? ? bmse010098 1
H56 BG H ? ? ? ? -8.5533 189.6588 ? ? ? bmse010098 1
H57 BG H ? ? ? ? 17.7018 182.6241 ? ? ? bmse010098 1
H58 BG H ? ? ? ? 532.2982 102.0861 ? ? ? bmse010098 1
H59 BG H ? ? ? ? 558.5533 109.1208 ? ? ? bmse010098 1
H60 BG H ? ? ? ? 551.5187 135.3759 ? ? ? bmse010098 1
H61 G H ? ? ? ? 163.0198 169.8861 ? ? ? bmse010098 1
H62 G H ? ? ? ? 187.2602 157.5891 ? ? ? bmse010098 1
H63 G H ? ? ? ? 199.5573 181.8295 ? ? ? bmse010098 1
H64 G H ? ? ? ? 350.4427 101.2884 ? ? ? bmse010098 1
H65 G H ? ? ? ? 362.7398 77.0480 ? ? ? bmse010098 1
H66 G H ? ? ? ? 386.9802 89.3450 ? ? ? bmse010098 1
H67 AcMe H ? ? ? ? 360.2516 237.8981 ? ? ? bmse010098 1
H68 AcMe H ? ? ? ? 379.4716 257.1181 ? ? ? bmse010098 1
H69 AcMe H ? ? ? ? 360.2516 276.3381 ? ? ? bmse010098 1
H70 AcMe H ? ? ? ? 189.7516 142.1019 ? ? ? bmse010098 1
H71 AcMe H ? ? ? ? 170.5316 122.8819 ? ? ? bmse010098 1
H72 AcMe H ? ? ? ? 189.7516 103.6619 ? ? ? bmse010098 1
H73 OMe H ? ? ? ? 98.2429 324.4139 ? ? ? bmse010098 1
H74 OMe H ? ? ? ? 71.9878 317.3792 ? ? ? bmse010098 1
H75 OMe H ? ? ? ? 79.0224 291.1241 ? ? ? bmse010098 1
H76 OMe H ? ? ? ? 470.9776 210.5861 ? ? ? bmse010098 1
H77 OMe H ? ? ? ? 478.0122 236.8412 ? ? ? bmse010098 1
H78 OMe H ? ? ? ? 451.7571 243.8759 ? ? ? bmse010098 1
H79 OMe H ? ? ? ? 283.8965 320.4203 ? ? ? bmse010098 1
H80 OMe H ? ? ? ? 257.6413 327.4550 ? ? ? bmse010098 1
H81 OMe H ? ? ? ? 250.6067 301.1999 ? ? ? bmse010098 1
H82 OMe H ? ? ? ? 266.1067 59.5797 ? ? ? bmse010098 1
H83 OMe H ? ? ? ? 292.3618 52.5450 ? ? ? bmse010098 1
H84 OMe H ? ? ? ? 299.3965 78.8001 ? ? ? bmse010098 1
H85 BB H ? ? ? ? 47.2915 229.4927 ? ? ? bmse010098 1
H86 BB H ? ? ? ? 22.5829 229.4921 ? ? ? bmse010098 1
H87 BB H ? ? ? ? 527.4169 148.9543 ? ? ? bmse010098 1
H88 BB H ? ? ? ? 502.7080 148.9543 ? ? ? bmse010098 1
H89 BA H ? ? ? ? 49.4327 184.5453 ? ? ? bmse010098 1
H90 BA H ? ? ? ? 74.1413 184.5459 ? ? ? bmse010098 1
H91 BA H ? ? ? ? 475.8625 104.0073 ? ? ? bmse010098 1
H92 BA H ? ? ? ? 500.5712 104.0079 ? ? ? bmse010098 1
H93 B6 H ? ? ? ? 115.4787 180.0490 ? ? ? bmse010098 1
H94 B6 H ? ? ? ? 434.5214 99.5110 ? ? ? bmse010098 1
H95 B2 H ? ? ? ? 71.9876 255.3789 ? ? ? bmse010098 1
H96 B2 H ? ? ? ? 478.0124 174.8409 ? ? ? bmse010098 1
H97 A6 H ? ? ? ? 226.6417 186.7779 ? ? ? bmse010098 1
H98 A6 H ? ? ? ? 323.3615 193.2221 ? ? ? bmse010098 1
H99 A2 H ? ? ? ? 226.6413 273.7629 ? ? ? bmse010098 1
H100 A2 H ? ? ? ? 323.3619 106.2371 ? ? ? bmse010098 1
H101 B H ? ? ? ? 158.0961 191.7029 ? ? ? bmse010098 1
H102 B H ? ? ? ? 391.9045 111.1624 ? ? ? bmse010098 1
H103 A H ? ? ? ? 198.4839 213.1472 ? ? ? bmse010098 1
H104 A H ? ? ? ? 351.5186 166.8524 ? ? ? 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
H55 H55 BMRB bmse010098 1
H56 H56 BMRB bmse010098 1
H57 H57 BMRB bmse010098 1
H58 H58 BMRB bmse010098 1
H59 H59 BMRB bmse010098 1
H60 H60 BMRB bmse010098 1
H61 H61 BMRB bmse010098 1
H62 H62 BMRB bmse010098 1
H63 H63 BMRB bmse010098 1
H64 H64 BMRB bmse010098 1
H65 H65 BMRB bmse010098 1
H66 H66 BMRB bmse010098 1
H67 H67 BMRB bmse010098 1
H68 H68 BMRB bmse010098 1
H69 H69 BMRB bmse010098 1
H70 H70 BMRB bmse010098 1
H71 H71 BMRB bmse010098 1
H72 H72 BMRB bmse010098 1
H73 H73 BMRB bmse010098 1
H74 H74 BMRB bmse010098 1
H75 H75 BMRB bmse010098 1
H76 H76 BMRB bmse010098 1
H77 H77 BMRB bmse010098 1
H78 H78 BMRB bmse010098 1
H79 H79 BMRB bmse010098 1
H80 H80 BMRB bmse010098 1
H81 H81 BMRB bmse010098 1
H82 H82 BMRB bmse010098 1
H83 H83 BMRB bmse010098 1
H84 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
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 H55 ? bmse010098 1
61 covalent SING C1 H56 ? 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 H61 ? bmse010098 1
67 covalent SING C3 H62 ? bmse010098 1
68 covalent SING C3 H63 ? bmse010098 1
69 covalent SING C4 H64 ? bmse010098 1
70 covalent SING C4 H65 ? bmse010098 1
71 covalent SING C4 H66 ? bmse010098 1
72 covalent SING C5 H67 ? bmse010098 1
73 covalent SING C5 H68 ? bmse010098 1
74 covalent SING C5 H69 ? bmse010098 1
75 covalent SING C6 H70 ? bmse010098 1
76 covalent SING C6 H71 ? bmse010098 1
77 covalent SING C6 H72 ? bmse010098 1
78 covalent SING C7 H73 ? bmse010098 1
79 covalent SING C7 H74 ? bmse010098 1
80 covalent SING C7 H75 ? bmse010098 1
81 covalent SING C8 H76 ? bmse010098 1
82 covalent SING C8 H77 ? bmse010098 1
83 covalent SING C8 H78 ? bmse010098 1
84 covalent SING C9 H79 ? bmse010098 1
85 covalent SING C9 H80 ? bmse010098 1
86 covalent SING C9 H81 ? bmse010098 1
87 covalent SING C10 H82 ? bmse010098 1
88 covalent SING C10 H83 ? bmse010098 1
89 covalent SING C10 H84 ? 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_
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_
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_
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_
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_
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_
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_
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_
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_
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_
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 #
# #
# 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 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_
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 H55 H 1 0.92 ? ? 1 ? ? ? ? ? BG ? bmse010098 2
46 ? ? 1 1 ? 1 H56 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 H61 H 1 1.41 ? ? 1 ? ? ? ? ? G ? bmse010098 2
52 ? ? 1 1 ? 1 H62 H 1 1.41 ? ? 1 ? ? ? ? ? G ? bmse010098 2
53 ? ? 1 1 ? 1 H63 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 H65 H 1 1.41 ? ? 1 ? ? ? ? ? G ? bmse010098 2
56 ? ? 1 1 ? 1 H66 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 H67 H 1 2.02 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 2
62 ? ? 1 1 ? 1 H68 H 1 2.02 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 2
63 ? ? 1 1 ? 1 H69 H 1 2.02 ? ? 1 ? ? ? ? ? AcMe ? bmse010098 2
64 ? ? 1 1 ? 1 H70 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 H72 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 H73 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2
74 ? ? 1 1 ? 1 H74 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2
75 ? ? 1 1 ? 1 H75 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2
76 ? ? 1 1 ? 1 H76 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 H78 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2
79 ? ? 1 1 ? 1 H79 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2
80 ? ? 1 1 ? 1 H80 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 H83 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010098 2
84 ? ? 1 1 ? 1 H84 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_
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_