data_bmse010452
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse010452
_Entry.Title Veratryl_alcohol_methyl_ether
_Entry.Version_type original
_Entry.Submission_date 2009-05-26
_Entry.Accession_date 2013-01-09
_Entry.Last_release_date 2013-01-17
_Entry.Original_release_date 2013-01-17
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.31
_Entry.Original_NMR_STAR_version 3.1.0.46
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details ?
_Entry.BMRB_internal_directory_name Veratryl_alcohol_methyl_ether
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 John Ralph ? ? bmse010452
2 Sally Ralph ? ? bmse010452
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 bmse010452
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 3 bmse010452
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
"13C chemical shifts" 78 bmse010452
"1H chemical shifts" 8 bmse010452
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2013-01-17 2009-05-26 original BMRB "Original spectra from MMC" bmse010452
stop_
save_
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse010452
_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. ? bmse010452 1
2 John Ralph ? ? ? bmse010452 1
3 Larry Landucci ? L. ? bmse010452 1
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse010452
_Assembly.ID 1
_Assembly.Name Veratryl_alcohol_methyl_ether
_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 Veratryl_alcohol_methyl_ether 1 $Veratryl_alcohol_methyl_ether yes native no no ? ? ? bmse010452 1
stop_
save_
save_Veratryl_alcohol_methyl_ether
_Entity.Sf_category entity
_Entity.Sf_framecode Veratryl_alcohol_methyl_ether
_Entity.Entry_ID bmse010452
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name Veratryl_alcohol_methyl_ether
_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 bmse010452 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 bmse010452
_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 $Veratryl_alcohol_methyl_ether . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010452 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 bmse010452
_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 $Veratryl_alcohol_methyl_ether . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010452 1
stop_
save_
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmse010452
_Chem_comp.ID 1
_Chem_comp.Provenance BMRB
_Chem_comp.Name Veratryl_alcohol_methyl_ether
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse010452
_Chem_comp.PDB_code ?
_Chem_comp.InCHi_code InChI=1S/C10H14O3/c1-11-7-8-4-5-9(12-2)10(6-8)13-3/h4-6H,7H2,1-3H3
_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 'C10 H14 O3'
_Chem_comp.Formula_weight 182.21636
_Chem_comp.Formula_mono_iso_wt_nat 182.0942943157
_Chem_comp.Formula_mono_iso_wt_13C 192.1278426937
_Chem_comp.Formula_mono_iso_wt_15N 182.0942943157
_Chem_comp.Formula_mono_iso_wt_13C_15N 192.1278426937
_Chem_comp.Image_file_name standards/Veratryl_alcohol_methyl_ether/lit/jr_297.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name standards/Veratryl_alcohol_methyl_ether/lit/jr_297.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
"Veratryl alcohol methyl ether" synonym bmse010452 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
"Veratryl alcohol methyl ether" Beilstein bmse010452 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
Canonical C1(=C(C(=C(C(=C1[H])OC([H])([H])[H])OC([H])([H])[H])[H])[H])C(OC([H])([H])[H])([H])[H] bmse010452 1
Isomeric C1(=C(C(=C(C(=C1[H])OC([H])([H])[H])OC([H])([H])[H])[H])[H])C(OC([H])([H])[H])([H])[H] bmse010452 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 ? C ? ? ? ? 238.0000 282.0000 ? ? ? bmse010452 1
C2 ? C ? ? ? ? 210.2872 266.0000 ? ? ? bmse010452 1
C3 ? C ? ? ? ? 210.2872 234.0000 ? ? ? bmse010452 1
C4 ? C ? ? ? ? 238.0000 218.0000 ? ? ? bmse010452 1
C5 ? C ? ? ? ? 265.7128 234.0000 ? ? ? bmse010452 1
C6 ? C ? ? ? ? 265.7128 266.0000 ? ? ? bmse010452 1
C7 ? C ? ? ? ? 210.2872 170.0000 ? ? ? bmse010452 1
C8 ? C ? ? ? ? 321.1384 234.0000 ? ? ? bmse010452 1
C9 ? C ? ? ? ? 238.0000 314.0000 ? ? ? bmse010452 1
C10 ? C ? ? ? ? 210.2872 362.0000 ? ? ? bmse010452 1
O11 ? O ? ? ? ? 210.2872 330.0000 ? ? ? bmse010452 1
O12 ? O ? ? ? ? 238.0000 186.0000 ? ? ? bmse010452 1
O13 ? O ? ? ? ? 293.4256 218.0000 ? ? ? bmse010452 1
H14 ? H ? ? ? ? 193.1052 275.9200 ? ? ? bmse010452 1
H15 ? H ? ? ? ? 193.1052 224.0800 ? ? ? bmse010452 1
H16 ? H ? ? ? ? 282.8947 275.9200 ? ? ? bmse010452 1
H17 ? H ? ? ? ? 200.3672 187.1819 ? ? ? bmse010452 1
H18 ? H ? ? ? ? 193.1052 160.0800 ? ? ? bmse010452 1
H19 ? H ? ? ? ? 220.2072 152.8181 ? ? ? bmse010452 1
H20 ? H ? ? ? ? 331.0584 216.8181 ? ? ? bmse010452 1
H21 ? H ? ? ? ? 338.3204 243.9200 ? ? ? bmse010452 1
H22 ? H ? ? ? ? 311.2184 251.1819 ? ? ? bmse010452 1
H23 ? H ? ? ? ? 257.5386 310.5548 ? ? ? bmse010452 1
H24 ? H ? ? ? ? 244.7857 332.6435 ? ? ? bmse010452 1
H25 ? H ? ? ? ? 230.1272 362.0000 ? ? ? bmse010452 1
H26 ? H ? ? ? ? 210.2872 381.8400 ? ? ? bmse010452 1
H27 ? H ? ? ? ? 190.4472 362.0000 ? ? ? bmse010452 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 ? bmse010452 1
C2 C2 ? bmse010452 1
C3 C3 ? bmse010452 1
C4 C4 ? bmse010452 1
C5 C5 ? bmse010452 1
C6 C6 ? bmse010452 1
C7 C7 ? bmse010452 1
C8 C8 ? bmse010452 1
C9 C9 ? bmse010452 1
C10 C10 ? bmse010452 1
O11 O11 ? bmse010452 1
O12 O12 ? bmse010452 1
O13 O13 ? bmse010452 1
H14 H14 ? bmse010452 1
H15 H15 ? bmse010452 1
H16 H16 ? bmse010452 1
H17 H17 ? bmse010452 1
H18 H18 ? bmse010452 1
H19 H19 ? bmse010452 1
H20 H20 ? bmse010452 1
H21 H21 ? bmse010452 1
H22 H22 ? bmse010452 1
H23 H23 ? bmse010452 1
H24 H24 ? bmse010452 1
H25 H25 ? bmse010452 1
H26 H26 ? bmse010452 1
H27 H27 ? bmse010452 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 C6 ? bmse010452 1
2 covalent DOUB C1 C2 ? bmse010452 1
3 covalent SING C2 C3 ? bmse010452 1
4 covalent DOUB C3 C4 ? bmse010452 1
5 covalent SING C4 C5 ? bmse010452 1
6 covalent DOUB C5 C6 ? bmse010452 1
7 covalent SING C1 C9 ? bmse010452 1
8 covalent SING C9 O11 ? bmse010452 1
9 covalent SING C10 O11 ? bmse010452 1
10 covalent SING C7 O12 ? bmse010452 1
11 covalent SING C4 O12 ? bmse010452 1
12 covalent SING C8 O13 ? bmse010452 1
13 covalent SING C5 O13 ? bmse010452 1
14 covalent SING C2 H14 ? bmse010452 1
15 covalent SING C3 H15 ? bmse010452 1
16 covalent SING C6 H16 ? bmse010452 1
17 covalent SING C7 H17 ? bmse010452 1
18 covalent SING C7 H18 ? bmse010452 1
19 covalent SING C7 H19 ? bmse010452 1
20 covalent SING C8 H20 ? bmse010452 1
21 covalent SING C8 H21 ? bmse010452 1
22 covalent SING C8 H22 ? bmse010452 1
23 covalent SING C9 H23 ? bmse010452 1
24 covalent SING C9 H24 ? bmse010452 1
25 covalent SING C10 H25 ? bmse010452 1
26 covalent SING C10 H26 ? bmse010452 1
27 covalent SING C10 H27 ? bmse010452 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
yes USDA_NMR_database 297 "Compound Number" ? NAME ? "matching entry" ? bmse010452 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 bmse010452 1
stop_
save_
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse010452
_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 "Veratryl alcohol methyl ether" "natural abundance" 1 $Veratryl_alcohol_methyl_ether ? Solute Saturated ? ? 1 ? "John Ralph Lab" "Veratryl alcohol methyl ether" n/a bmse010452 1
2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010452 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID bmse010452
_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 "Veratryl alcohol methyl ether" "natural abundance" 1 $Veratryl_alcohol_methyl_ether ? Solute Saturated ? ? 1 ? "John Ralph Lab" "Veratryl alcohol methyl ether" n/a bmse010452 2
2 Acetone ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010452 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID bmse010452
_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 "Veratryl alcohol methyl ether" "natural abundance" 1 $Veratryl_alcohol_methyl_ether ? Solute Saturated ? ? 1 ? "John Ralph Lab" "Veratryl alcohol methyl ether" n/a bmse010452 3
2 DMSO ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010452 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 bmse010452
_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
1 297 ? K bmse010452 1
stop_
save_
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse010452
_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 ? ? bmse010452 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse010452 1
stop_
save_
save_Bruker_250
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_250
_NMR_spectrometer.Entry_ID bmse010452
_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 bmse010452
_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 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010452 1
2 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010452 1
3 "1D 13C" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010452 1
4 "1D 13C" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010452 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 bmse010452
_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 ? ? ? bmse010452 1
C 13 CDCl3 "solvent carbon" ppm 77.00 internal direct ? ? ? ? bmse010452 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 bmse010452
_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 ? ? ? bmse010452 2
C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010452 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 bmse010452
_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 ? ? ? bmse010452 3
C 13 DMSO-d6 "solvent methyl carbon" ppm 39.50 internal direct ? ? ? ? bmse010452 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 bmse010452
_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 1H" 1 $sample_1 bmse010452 1
2 "1D 13C" 1 $sample_1 bmse010452 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 ? ? bmse010452 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_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 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
2 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
3 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
4 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
5 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
6 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
7 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
8 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
9 1 1 1 CX C 13 ? ? ? 1 ? ? ? 5 ? bmse010452 1
10 1 1 1 CX C 13 ? ? ? 1 ? ? ? 5 ? bmse010452 1
11 1 1 1 CX C 13 ? ? ? 1 ? ? ? 4 ? bmse010452 1
12 1 1 1 CX C 13 ? ? ? 1 ? ? ? 4 ? bmse010452 1
13 1 1 1 CX C 13 ? ? ? 1 ? ? ? 3 ? bmse010452 1
14 1 1 1 CX C 13 ? ? ? 1 ? ? ? 3 ? bmse010452 1
15 1 1 1 CX C 13 ? ? ? 1 ? ? ? 2 ? bmse010452 1
16 1 1 1 CX C 13 ? ? ? 1 ? ? ? 2 ? bmse010452 1
17 1 1 1 CX C 13 ? ? ? 1 ? ? ? 1 ? bmse010452 1
18 1 1 1 CX C 13 ? ? ? 1 ? ? ? 1 ? bmse010452 1
19 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 1
20 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 1
21 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 1
22 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 1
23 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 1
24 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 1
25 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 1
26 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 1
27 1 1 1 HX H 1 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
28 1 1 1 HX H 1 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
29 1 1 1 HX H 1 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
30 1 1 1 HX H 1 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
31 1 1 1 HX H 1 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
32 1 1 1 HX H 1 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
33 1 1 1 HX H 1 ? ? ? 1 ? ? ? AcMe ? bmse010452 1
34 1 1 1 HX H 1 ? ? ? 1 ? ? ? AcMe ? bmse010452 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 bmse010452
_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
3 "1D 13C" 2 $sample_2 bmse010452 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 ? ? bmse010452 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_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 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 2
2 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 2
3 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 2
4 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 2
5 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 2
6 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 2
7 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 2
8 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 2
9 1 1 1 CX C 13 ? ? ? 1 ? ? ? 5 ? bmse010452 2
10 1 1 1 CX C 13 ? ? ? 1 ? ? ? 5 ? bmse010452 2
11 1 1 1 CX C 13 ? ? ? 1 ? ? ? 4 ? bmse010452 2
12 1 1 1 CX C 13 ? ? ? 1 ? ? ? 4 ? bmse010452 2
13 1 1 1 CX C 13 ? ? ? 1 ? ? ? 3 ? bmse010452 2
14 1 1 1 CX C 13 ? ? ? 1 ? ? ? 3 ? bmse010452 2
15 1 1 1 CX C 13 ? ? ? 1 ? ? ? 2 ? bmse010452 2
16 1 1 1 CX C 13 ? ? ? 1 ? ? ? 2 ? bmse010452 2
17 1 1 1 CX C 13 ? ? ? 1 ? ? ? 1 ? bmse010452 2
18 1 1 1 CX C 13 ? ? ? 1 ? ? ? 1 ? bmse010452 2
19 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 2
20 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 2
21 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 2
22 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 2
23 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 2
24 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 2
25 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 2
26 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 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 bmse010452
_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 bmse010452 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 ? ? bmse010452 3
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_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 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 3
2 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 3
3 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 3
4 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 3
5 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 3
6 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 3
7 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 3
8 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcMe ? bmse010452 3
9 1 1 1 C5 C 13 ? ? ? 1 ? ? ? 5 ? bmse010452 3
10 1 1 1 C5 C 13 ? ? ? 1 ? ? ? 5 ? bmse010452 3
11 1 1 1 C10 C 13 ? ? ? 1 ? ? ? 4 ? bmse010452 3
12 1 1 1 C10 C 13 ? ? ? 1 ? ? ? 4 ? bmse010452 3
13 1 1 1 C11 C 13 ? ? ? 1 ? ? ? 3 ? bmse010452 3
14 1 1 1 C11 C 13 ? ? ? 1 ? ? ? 3 ? bmse010452 3
15 1 1 1 C12 C 13 ? ? ? 1 ? ? ? 2 ? bmse010452 3
16 1 1 1 C12 C 13 ? ? ? 1 ? ? ? 2 ? bmse010452 3
17 1 1 1 C13 C 13 ? ? ? 1 ? ? ? 1 ? bmse010452 3
18 1 1 1 C13 C 13 ? ? ? 1 ? ? ? 1 ? bmse010452 3
19 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 3
20 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 3
21 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 3
22 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 3
23 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 3
24 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 3
25 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 3
26 1 1 1 CX C 13 ? ? ? 1 ? ? ? AcC=O ? bmse010452 3
stop_
save_