data_bmse010083
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse010083
_Entry.Title p_coumaryl_alcohol
_Entry.Version_type update
_Entry.Submission_date 2009-05-26
_Entry.Accession_date 2009-09-01
_Entry.Last_release_date 2013-04-05
_Entry.Original_release_date 2009-09-25
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.31
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details ?
_Entry.BMRB_internal_directory_name p_coumaryl_alcohol
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 Ralph ? ? ? bmse010083
2 Sally Ralph ? ? ? bmse010083
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 bmse010083
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 2 bmse010083
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 18 bmse010083
'1H chemical shifts' 8 bmse010083
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2009-09-25 2009-05-26 original Author 'Original spectra from USDA' bmse010083
2 . . 2009-11-11 2009-05-26 update BMRB 'added author and source information' bmse010083
3 . . 2010-10-08 2009-05-26 update BMRB 'Removed empty loops for database compliance' bmse010083
4 . . 2010-12-01 2009-05-26 update BMRB 'Set correct NMR STAR version' bmse010083
5 . . 2011-04-04 2009-05-26 update BMRB 'Added Provenance tag to chem_comp' bmse010083
6 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010083
7 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010083
8 . . 2011-12-08 2009-05-26 update BMRB 'Changing chemcomp name from p-Coumaryl alcohol for database consistency' bmse010083
9 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010083
10 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010083
11 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010083
12 . . 2012-09-13 2009-05-26 update BMRB 'Added PubChem SID 111677967 to database loop' bmse010083
13 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010083
14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010083
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse010083
_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. ? bmse010083 1
2 John Ralph ? ? ? bmse010083 1
3 Larry Landucci ? L. ? bmse010083 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse010083
_Assembly.ID 1
_Assembly.Name 'p-coumaryl alcohol'
_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 p-Coumaryl-alcohol 1 $p-Coumaryl-alcohol yes native no no ? ? ? bmse010083 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_p-Coumaryl-alcohol
_Entity.Sf_category entity
_Entity.Sf_framecode p-Coumaryl-alcohol
_Entity.Entry_ID bmse010083
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name 'p-Coumaryl alcohol'
_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 bmse010083 1
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID bmse010083
_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 $p-Coumaryl-alcohol . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010083 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID bmse010083
_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 $p-Coumaryl-alcohol . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010083 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmse010083
_Chem_comp.ID 1
_Chem_comp.Provenance BMRB
_Chem_comp.Name 'p-coumaryl alcohol'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code ?
_Chem_comp.PDB_code ?
_Chem_comp.InChI_code InChI=1/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
_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 'C9 H10 O2'
_Chem_comp.Formula_weight 150.1745
_Chem_comp.Formula_mono_iso_wt_nat 150.0680795652
_Chem_comp.Formula_mono_iso_wt_13C 159.0982731054
_Chem_comp.Formula_mono_iso_wt_15N 150.0680795652
_Chem_comp.Formula_mono_iso_wt_13C_15N 159.0982731054
_Chem_comp.Image_file_name bmse010083.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name bmse010083.mol
_Chem_comp.Struct_file_format mol
_Chem_comp.Stereochem_param_file_name ?
_Chem_comp.Details Monomers
_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
'p-Coumaryl alcohol' synonym bmse010083 1
'4-hydroxycinnamyl alcohol' synonym bmse010083 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
'p-Coumaryl alcohol' Beilstein bmse010083 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
Canonical SMILES_STRING bmse010083 1
Isomeric SMILES_STRING bmse010083 1
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C1 G C ? ? ? ? 288.8576 238.0000 ? ? ? 1 bmse010083 1
C2 3 C ? ? ? ? 261.1424 222.0000 ? ? ? 2 bmse010083 1
C3 1 C ? ? ? ? 233.4304 174.0000 ? ? ? 3 bmse010083 1
C4 A C ? ? ? ? 288.8576 174.0000 ? ? ? 4 bmse010083 1
C5 2 C ? ? ? ? 233.4304 142.0000 ? ? ? 5 bmse010083 1
C6 6 C ? ? ? ? 288.8576 142.0000 ? ? ? 6 bmse010083 1
C7 G C ? ? ? ? 288.8576 270.0000 ? ? ? 7 bmse010083 1
C8 1 C ? ? ? ? 261.1424 190.0000 ? ? ? 8 bmse010083 1
C9 5 C ? ? ? ? 261.1424 126.0000 ? ? ? 9 bmse010083 1
O10 ? O ? ? ? ? 316.5696 286.0000 ? ? ? 10 bmse010083 1
O11 ? O ? ? ? ? 261.1424 94.0000 ? ? ? 11 bmse010083 1
H12 B H ? ? ? ? 306.0394 228.0797 ? ? ? 12 bmse010083 1
H13 A H ? ? ? ? 243.9606 231.9203 ? ? ? 13 bmse010083 1
H14 2 H ? ? ? ? 216.2484 183.9199 ? ? ? 14 bmse010083 1
H15 6 H ? ? ? ? 306.0394 183.9203 ? ? ? 15 bmse010083 1
H16 3 H ? ? ? ? 216.2484 132.0801 ? ? ? 16 bmse010083 1
H17 5 H ? ? ? ? 306.0394 132.0797 ? ? ? 17 bmse010083 1
H18 G H ? ? ? ? 282.0718 288.6434 ? ? ? 18 bmse010083 1
H19 G H ? ? ? ? 269.3190 266.5547 ? ? ? 19 bmse010083 1
H20 ? H ? ? ? ? 333.7517 276.0802 ? ? ? 20 bmse010083 1
H21 ? H ? ? ? ? 243.9604 84.0800 ? ? ? 21 bmse010083 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 bmse010083 1
C2 C2 BMRB bmse010083 1
C3 C3 BMRB bmse010083 1
C4 C4 BMRB bmse010083 1
C5 C5 BMRB bmse010083 1
C6 C6 BMRB bmse010083 1
C7 C7 BMRB bmse010083 1
C8 C8 BMRB bmse010083 1
C9 C9 BMRB bmse010083 1
O10 O10 BMRB bmse010083 1
O11 O11 BMRB bmse010083 1
H12 H12 BMRB bmse010083 1
H13 H13 BMRB bmse010083 1
H14 H14 BMRB bmse010083 1
H15 H15 BMRB bmse010083 1
H16 H16 BMRB bmse010083 1
H17 H17 BMRB bmse010083 1
H18 H18 BMRB bmse010083 1
H19 H19 BMRB bmse010083 1
H20 H20 BMRB bmse010083 1
H21 H21 BMRB bmse010083 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 DOUB C1 C2 ? bmse010083 1
2 covalent SING C1 C7 ? bmse010083 1
3 covalent SING C2 C8 ? bmse010083 1
4 covalent SING C3 C5 ? bmse010083 1
5 covalent DOUB C3 C8 ? bmse010083 1
6 covalent DOUB C4 C6 ? bmse010083 1
7 covalent SING C4 C8 ? bmse010083 1
8 covalent DOUB C5 C9 ? bmse010083 1
9 covalent SING C6 C9 ? bmse010083 1
10 covalent SING C7 O10 ? bmse010083 1
11 covalent SING C9 O11 ? bmse010083 1
12 covalent SING C1 H12 ? bmse010083 1
13 covalent SING C2 H13 ? bmse010083 1
14 covalent SING C3 H14 ? bmse010083 1
15 covalent SING C4 H15 ? bmse010083 1
16 covalent SING C5 H16 ? bmse010083 1
17 covalent SING C6 H17 ? bmse010083 1
18 covalent SING C7 H18 ? bmse010083 1
19 covalent SING C7 H19 ? bmse010083 1
20 covalent SING O10 H20 ? bmse010083 1
21 covalent SING O11 H21 ? bmse010083 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 111677967 sid ? 'p-coumaryl alcohol' ? 'matching entry' ? bmse010083 1
yes USDA_NMR_database 151 'Compound Number' ? 'p-coumaryl alcohol' ? 'matching entry' ? bmse010083 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 bmse010083 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse010083
_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 'p-Coumaryl alcohol' 'natural abundance' 1 $p-Coumaryl-alcohol ? Solute 72 ? ? mg/ml ? 'Sally Ralph' 'p-Coumaryl alcohol' n/a bmse010083 1
2 acetone '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010083 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID bmse010083
_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 'p-Coumaryl alcohol' 'natural abundance' 1 $p-Coumaryl-alcohol ? Solute 72 ? ? mg/ml ? 'Sally Ralph' 'p-Coumaryl alcohol' n/a bmse010083 2
2 DMSO '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010083 2
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID bmse010083
_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 bmse010083 1
temperature 297 ? K bmse010083 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse010083
_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 ? ? bmse010083 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse010083 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_250
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_250
_NMR_spectrometer.Entry_ID bmse010083
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model WM
_NMR_spectrometer.Field_strength 250
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse010083
_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' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010083 1
2 '1D 13C' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010083 1
3 '1D 13C' no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010083 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID bmse010083
_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 Acetone-d6 'residual solvent methyl proton' ppm 2.04 internal direct 1.000000000 ? ? ? bmse010083 1
C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010083 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_2
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_2
_Chem_shift_reference.Entry_ID bmse010083
_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 DMSO-d6 'residual solvent methyl proton' ppm 2.49 internal direct 1.000000000 ? ? ? bmse010083 2
C 13 DMSO-d6 'solvent methyl carbon' ppm 39.50 internal direct ? ? ? ? bmse010083 2
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_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 bmse010083
_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 bmse010083 1
2 '1D 13C' 1 $sample_1 bmse010083 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 ? ? bmse010083 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 C7 C 13 63.47 ? ? 1 ? ? ? ? ? G ? bmse010083 1
2 ? ? 1 1 ? 1 C5 C 13 116.19 ? ? 1 ? ? ? ? ? 3 ? bmse010083 1
3 ? ? 1 1 ? 1 C6 C 13 116.19 ? ? 1 ? ? ? ? ? 5 ? bmse010083 1
4 ? ? 1 1 ? 1 C1 C 13 127.67 ? ? 1 ? ? ? ? ? B ? bmse010083 1
5 ? ? 1 1 ? 1 C14 C 13 128.33 ? ? 1 ? ? ? ? ? 2 ? bmse010083 1
6 ? ? 1 1 ? 1 C15 C 13 128.33 ? ? 1 ? ? ? ? ? 6 ? bmse010083 1
7 ? ? 1 1 ? 1 C8 C 13 129.73 ? ? 1 ? ? ? ? ? 1 ? bmse010083 1
8 ? ? 1 1 ? 1 C2 C 13 130.29 ? ? 1 ? ? ? ? ? A ? bmse010083 1
9 ? ? 1 1 ? 1 C9 C 13 157.78 ? ? 1 ? ? ? ? ? 4 ? bmse010083 1
10 ? ? 1 1 ? 1 H18 H 1 4.20 ? ? 1 ? ? ? ? ? G ? bmse010083 1
11 ? ? 1 1 ? 1 H19 H 1 4.20 ? ? 1 ? ? ? ? ? G ? bmse010083 1
12 ? ? 1 1 ? 1 H12 H 1 6.21 ? ? 1 ? ? ? ? ? B ? bmse010083 1
13 ? ? 1 1 ? 1 H13 H 1 6.51 ? ? 1 ? ? ? ? ? A ? bmse010083 1
14 ? ? 1 1 ? 1 H16 H 1 6.80 ? ? 1 ? ? ? ? ? 3 ? bmse010083 1
15 ? ? 1 1 ? 1 H17 H 1 6.80 ? ? 1 ? ? ? ? ? 5 ? bmse010083 1
16 ? ? 1 1 ? 1 H14 H 1 7.31 ? ? 1 ? ? ? ? ? 2 ? bmse010083 1
17 ? ? 1 1 ? 1 H15 H 1 7.31 ? ? 1 ? ? ? ? ? 6 ? bmse010083 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2
_Assigned_chem_shift_list.Entry_ID bmse010083
_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 bmse010083 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 ? ? bmse010083 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 61.66 ? ? 1 ? ? ? ? ? G ? bmse010083 2
2 ? ? 1 1 ? 1 C2 C 13 115.28 ? ? 1 ? ? ? ? ? 3 ? bmse010083 2
3 ? ? 1 1 ? 1 C9 C 13 115.28 ? ? 1 ? ? ? ? ? 5 ? bmse010083 2
4 ? ? 1 1 ? 1 C10 C 13 127.06 ? ? 1 ? ? ? ? ? B ? bmse010083 2
5 ? ? 1 1 ? 1 C5 C 13 127.27 ? ? 1 ? ? ? ? ? 2 ? bmse010083 2
6 ? ? 1 1 ? 1 C6 C 13 127.27 ? ? 1 ? ? ? ? ? 6 ? bmse010083 2
7 ? ? 1 1 ? 1 C3 C 13 127.86 ? ? 1 ? ? ? ? ? 1 ? bmse010083 2
8 ? ? 1 1 ? 1 C4 C 13 128.64 ? ? 1 ? ? ? ? ? A ? bmse010083 2
9 ? ? 1 1 ? 1 C13 C 13 156.70 ? ? 1 ? ? ? ? ? 4 ? bmse010083 2
stop_
save_