data_21072 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21072 _Entry.Title ; Beta-proline alternating heterodimer made of 5-(2-(trifluoromethyl)phenyl)pyrrolidine-2,4-dicarboxylate monomeric units, E conformation ; _Entry.Type macromolecule _Entry.Version_type new _Entry.Submission_date 2016-06-15 _Entry.Accession_date 2016-07-06 _Entry.Last_release_date 2016-07-06 _Entry.Original_release_date 2016-07-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Beta-proline alternating heterodimer made of 5-(2-(trifluoromethyl)phenyl)pyrrolidine-2,4-dicarboxylate monomeric units. The peptide bond connecting monomeric units is in E conformation. Conformations of three beta-proline ring chiral centres distinctly alternates between adjacent monomeric units. The (-)-menthyl capping group is at the C-terminal end. ; _Entry.BMRB_internal_directory_name . 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.ORCID _Entry_author.Entry_ID 1 Alexey Mantsyzov . B. . . 21072 2 Vladimir Polshakov . I. . . 21072 3 Konstantin Kudryavtsev . V. . . 21072 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 21072 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID beta-peptide . 21072 beta-proline . 21072 'prostate cancer' . 21072 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21072 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 36 21072 '1H chemical shifts' 43 21072 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 . . 2018-10-01 . original BMRB . 21072 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 21064 'Beta-Pro EZZ' 21072 BMRB 21065 'Beta-Pro ZZZ' 21072 BMRB 21066 'Beta-Pro ZEZ' 21072 BMRB 21067 'Beta-Pro ZZE' 21072 BMRB 21068 'Beta-Pro ZZEZ' 21072 BMRB 21069 'Beta-Pro ZEZZ' 21072 BMRB 21070 'Beta-Pro homodimer' 21072 BMRB 21071 'Beta-Pro homodimer, Z conformation' 21072 BMRB 21073 'Beta-Pro heterodimer, Z conformation' 21072 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 21072 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27574905 _Citation.Full_citation . _Citation.Title ; Control of Azomethine Cycloaddition Stereochemistry by CF3 Group: Structural Diversity of Fluorinated beta-Proline Dimers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Org. Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4698 _Citation.Page_last 4701 _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Konstantin Kudryavtsev . B. . . 21072 1 2 Alexey Mantsyzov . M. . . 21072 1 3 Polina Ivantcova . V. . . 21072 1 4 Mikhail Sokolov . B. . . 21072 1 5 Andrei Churakov . . . . 21072 1 6 Stefan Brase . . . . 21072 1 7 Nikolay Zefirov . S. . . 21072 1 8 Vladimir Polshakov . I. . . 21072 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 21072 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25408436 _Citation.Full_citation . _Citation.Title ; Structural Studies and Anticancer Activity of a Novel Class of beta- Peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem Asian J' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 383 _Citation.Page_last 389 _Citation.Year 2015 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Konstantin Kudryavtsev . V. . . 21072 2 2 Chia-Chun Yu . . . . 21072 2 3 Polina Ivantcova . M. . . 21072 2 4 Vladimir Polshakov . I. . . 21072 2 5 Andrei Churakov . V. . . 21072 2 6 Stefan Brase . . . . 21072 2 7 Nikolay Zefirov . S. . . 21072 2 8 Jih-Hwa Guh . . . . 21072 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 21072 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24123659 _Citation.Full_citation . _Citation.Title ; Alternating Asymmetric Self-Induction in Functionalized Pyrrolidine Oligomers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed.' _Citation.Journal_name_full . _Citation.Journal_volume 52 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 12736 _Citation.Page_last 12740 _Citation.Year 2013 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Konstantin Kudryavtsev . V. . . 21072 3 2 Polina Ivantcova . M. . . 21072 3 3 Andrei Churakov . V. . . 21072 3 4 Steffen Wiedmann . . . . 21072 3 5 Burkhard Luy . . . . 21072 3 6 Claudia Muhle-Goll . . . . 21072 3 7 Nikolay Zefirov . S. . . 21072 3 8 Stefan Brase . . . . 21072 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21072 _Assembly.ID 1 _Assembly.Name 'Beta-Proline dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _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 'Beta-Proline dimer' 1 $Beta-Proline_dimer A . yes native no no . . . 21072 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Beta-Proline_dimer _Entity.Sf_category entity _Entity.Sf_framecode Beta-Proline_dimer _Entity.Entry_ID 21072 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Beta-Proline_dimer _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1, CF3-SSR; 2, CF3-RRS_cap. ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 2 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DE NOVO PROTEIN (ARTIFICIALLY DESIGNED, OFTEN SYNTHETIC)' 21072 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 UVR . 21072 1 2 2 UVR . 21072 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . UVR 1 1 21072 1 . UVR 2 2 21072 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 21072 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Beta-Proline_dimer . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 21072 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 21072 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Beta-Proline_dimer . 'chemical synthesis' . . . . . . . . . . . . . . . . 21072 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21072 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Beta-peptide in CDCl3.' _Sample.Aggregate_sample_number . _Sample.Solvent_system chloroform _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 'Beta-Proline dimer' 'natural abundance' . . 1 $Beta-Proline_dimer . protein . 5 7 mM . . . . 21072 1 2 chloroform [U-2H] . . . . . solvent 100 . . % . . . . 21072 1 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 21072 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 temperature 298 . K 21072 1 stop_ save_ ############################ # Computer software used # ############################ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 21072 _Software.ID 1 _Software.Type . _Software.Name CNSSOLVE _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 21072 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 21072 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 21072 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 21072 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 21072 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 21072 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 21072 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 21072 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 21072 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 21072 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 21072 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_CMTS _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode CMTS _NMR_spectrometer.Entry_ID 21072 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 21072 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 CMTS Bruker Avance . 600 . . . 21072 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 21072 _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.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $CMTS . . . . . . . . . . . . . . . . 21072 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $CMTS . . . . . . . . . . . . . . . . 21072 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $CMTS . . . . . . . . . . . . . . . . 21072 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $CMTS . . . . . . . . . . . . . . . . 21072 1 5 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $CMTS . . . . . . . . . . . . . . . . 21072 1 6 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $CMTS . . . . . . . . . . . . . . . . 21072 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 21072 _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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' . . . . ppm 0 na indirect 0.251449530 . . . . . 21072 1 H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 21072 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 21072 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.004 _Assigned_chem_shift_list.Chem_shift_13C_err 0.009 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' 1 $sample_1 isotropic 21072 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21072 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 21072 1 6 '2D 1H-13C HMBC' 1 $sample_1 isotropic 21072 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 2 $SPARKY . . 21072 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_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 1 UVR C C 13 173.347 0.009 . . . . . . . 1 X C . 21072 1 2 . 1 1 1 1 UVR C1 C 13 134.484 0.009 . . . . . . . 1 X C1 . 21072 1 3 . 1 1 1 1 UVR C21 C 13 128.073 0.009 . . . . . . . 1 X C21 . 21072 1 4 . 1 1 1 1 UVR C31 C 13 125.566 0.009 . . . . . . . 1 X C31 . 21072 1 5 . 1 1 1 1 UVR C4 C 13 127.096 0.009 . . . . . . . 1 X C4 . 21072 1 6 . 1 1 1 1 UVR C32 C 13 131.980 0.009 . . . . . . . 1 X C32 . 21072 1 7 . 1 1 1 1 UVR C22 C 13 128.844 0.009 . . . . . . . 1 X C22 . 21072 1 8 . 1 1 1 1 UVR CA C 13 63.103 0.009 . . . . . . . 1 X Ca . 21072 1 9 . 1 1 1 1 UVR CB C 13 45.652 0.009 . . . . . . . 1 X Cb . 21072 1 10 . 1 1 1 1 UVR CD C 13 59.853 0.009 . . . . . . . 1 X Cd . 21072 1 11 . 1 1 1 1 UVR CE C 13 172.204 0.009 . . . . . . . 1 X Ce . 21072 1 12 . 1 1 1 1 UVR CG C 13 35.967 0.009 . . . . . . . 1 X Cg . 21072 1 13 . 1 1 1 1 UVR CZ C 13 52.067 0.009 . . . . . . . 1 X Cz . 21072 1 14 . 1 1 1 1 UVR H3 H 1 7.693 0.004 . . . . . . . 1 X H3 . 21072 1 15 . 1 1 1 1 UVR H4 H 1 7.382 0.004 . . . . . . . 1 X H4 . 21072 1 16 . 1 1 1 1 UVR H5 H 1 7.141 0.004 . . . . . . . 1 X H5 . 21072 1 17 . 1 1 1 1 UVR H6 H 1 7.319 0.004 . . . . . . . 1 X H6 . 21072 1 18 . 1 1 1 1 UVR HA H 1 4.401 0.004 . . . . . . . 1 X Ha . 21072 1 19 . 1 1 1 1 UVR HB H 1 3.197 0.004 . . . . . . . 1 X Hb . 21072 1 20 . 1 1 1 1 UVR HD H 1 3.981 0.004 . . . . . . . 1 X Hd . 21072 1 21 . 1 1 1 1 UVR HG1 H 1 2.551 0.004 . . . . . . . 1 X Hg1 . 21072 1 22 . 1 1 1 1 UVR HG2 H 1 2.282 0.004 . . . . . . . 1 X Hg2 . 21072 1 23 . 1 1 1 1 UVR HZ1 H 1 3.722 0.004 . 1 . . . . . 1 X Hz* . 21072 1 24 . 1 1 1 1 UVR HZ2 H 1 3.722 0.004 . 1 . . . . . 1 X Hz* . 21072 1 25 . 1 1 1 1 UVR HZ3 H 1 3.722 0.004 . 1 . . . . . 1 X Hz* . 21072 1 26 . 1 1 2 2 UVR C C 13 171.013 0.009 . . . . . . . 2 Y C . 21072 1 27 . 1 1 2 2 UVR C1 C 13 137.183 0.009 . . . . . . . 2 Y C1 . 21072 1 28 . 1 1 2 2 UVR C21 C 13 126.918 0.009 . . . . . . . 2 Y C21 . 21072 1 29 . 1 1 2 2 UVR C31 C 13 125.273 0.009 . . . . . . . 2 Y C31 . 21072 1 30 . 1 1 2 2 UVR C4 C 13 126.409 0.009 . . . . . . . 2 Y C4 . 21072 1 31 . 1 1 2 2 UVR C32 C 13 132.276 0.009 . . . . . . . 2 Y C32 . 21072 1 32 . 1 1 2 2 UVR C22 C 13 128.034 0.009 . . . . . . . 2 Y C22 . 21072 1 33 . 1 1 2 2 UVR CA C 13 62.047 0.009 . . . . . . . 2 Y Ca . 21072 1 34 . 1 1 2 2 UVR CB C 13 47.163 0.009 . . . . . . . 2 Y Cb . 21072 1 35 . 1 1 2 2 UVR CD C 13 60.293 0.009 . . . . . . . 2 Y Cd . 21072 1 36 . 1 1 2 2 UVR CE C 13 170.903 0.009 . . . . . . . 2 Y Ce . 21072 1 37 . 1 1 2 2 UVR CG C 13 32.903 0.009 . . . . . . . 2 Y Cg . 21072 1 38 . 1 1 2 2 UVR CZ C 13 52.411 0.009 . . . . . . . 2 Y Cz . 21072 1 39 . 1 1 2 2 UVR H3 H 1 7.507 0.004 . . . . . . . 2 Y H3 . 21072 1 40 . 1 1 2 2 UVR H4 H 1 7.183 0.004 . . . . . . . 2 Y H4 . 21072 1 41 . 1 1 2 2 UVR H5 H 1 6.988 0.004 . . . . . . . 2 Y H5 . 21072 1 42 . 1 1 2 2 UVR H6 H 1 7.044 0.004 . . . . . . . 2 Y H6 . 21072 1 43 . 1 1 2 2 UVR HA H 1 5.518 0.004 . . . . . . . 2 Y Ha . 21072 1 44 . 1 1 2 2 UVR HB H 1 3.366 0.004 . . . . . . . 2 Y Hb . 21072 1 45 . 1 1 2 2 UVR HD H 1 4.640 0.004 . . . . . . . 2 Y Hd . 21072 1 46 . 1 1 2 2 UVR HG1 H 1 2.611 0.004 . . . . . . . 2 Y Hg1 . 21072 1 47 . 1 1 2 2 UVR HG2 H 1 2.424 0.004 . . . . . . . 2 Y Hg2 . 21072 1 48 . 1 1 2 2 UVR HZ1 H 1 3.695 0.004 . 1 . . . . . 2 Y Hz* . 21072 1 49 . 1 1 2 2 UVR HZ2 H 1 3.695 0.004 . 1 . . . . . 2 Y Hz* . 21072 1 50 . 1 1 2 2 UVR HZ3 H 1 3.695 0.004 . 1 . . . . . 2 Y Hz* . 21072 1 51 . 1 1 2 2 UVR CM1 C 13 74.087 0.009 . . . . . . . 2 Y CM1 . 21072 1 52 . 1 1 2 2 UVR CM2 C 13 46.275 0.009 . . . . . . . 2 Y CM2 . 21072 1 53 . 1 1 2 2 UVR CM3 C 13 23.121 0.009 . . . . . . . 2 Y CM3 . 21072 1 54 . 1 1 2 2 UVR CM4 C 13 33.681 0.009 . . . . . . . 2 Y CM4 . 21072 1 55 . 1 1 2 2 UVR CM5 C 13 30.680 0.009 . . . . . . . 2 Y CM5 . 21072 1 56 . 1 1 2 2 UVR CM6 C 13 38.776 0.009 . . . . . . . 2 Y CM6 . 21072 1 57 . 1 1 2 2 UVR CM7 C 13 21.500 0.009 . . . . . . . 2 Y CM7 . 21072 1 58 . 1 1 2 2 UVR CM8 C 13 26.019 0.009 . . . . . . . 2 Y CM8 . 21072 1 59 . 1 1 2 2 UVR CM9 C 13 20.446 0.009 . . . . . . . 2 Y CM9 . 21072 1 60 . 1 1 2 2 UVR CM10 C 13 15.507 0.009 . . . . . . . 2 Y CM10 . 21072 1 61 . 1 1 2 2 UVR H1 H 1 4.040 0.004 . . . . . . . 2 Y H1 . 21072 1 62 . 1 1 2 2 UVR H2 H 1 0.908 0.004 . . . . . . . 2 Y H2 . 21072 1 63 . 1 1 2 2 UVR H31 H 1 1.431 0.004 . . . . . . . 2 Y H31 . 21072 1 64 . 1 1 2 2 UVR H32 H 1 0.744 0.004 . . . . . . . 2 Y H32 . 21072 1 65 . 1 1 2 2 UVR H41 H 1 1.423 0.004 . . . . . . . 2 Y H41 . 21072 1 66 . 1 1 2 2 UVR H42 H 1 0.540 0.004 . . . . . . . 2 Y H42 . 21072 1 67 . 1 1 2 2 UVR HM5 H 1 1.001 0.004 . . . . . . . 2 Y HM5 . 21072 1 68 . 1 1 2 2 UVR H61 H 1 0.465 0.004 . . . . . . . 2 Y H61 . 21072 1 69 . 1 1 2 2 UVR H62 H 1 -0.353 0.004 . . . . . . . 2 Y H62 . 21072 1 70 . 1 1 2 2 UVR H71 H 1 0.591 0.004 . 1 . . . . . 2 Y H7* . 21072 1 71 . 1 1 2 2 UVR H72 H 1 0.591 0.004 . 1 . . . . . 2 Y H7* . 21072 1 72 . 1 1 2 2 UVR H73 H 1 0.591 0.004 . 1 . . . . . 2 Y H7* . 21072 1 73 . 1 1 2 2 UVR H8 H 1 1.494 0.004 . . . . . . . 2 Y H8 . 21072 1 74 . 1 1 2 2 UVR H91 H 1 0.717 0.004 . 1 . . . . . 2 Y H9* . 21072 1 75 . 1 1 2 2 UVR H92 H 1 0.717 0.004 . 1 . . . . . 2 Y H9* . 21072 1 76 . 1 1 2 2 UVR H93 H 1 0.717 0.004 . 1 . . . . . 2 Y H9* . 21072 1 77 . 1 1 2 2 UVR H101 H 1 0.475 0.004 . 1 . . . . . 2 Y H10* . 21072 1 78 . 1 1 2 2 UVR H102 H 1 0.475 0.004 . 1 . . . . . 2 Y H10* . 21072 1 79 . 1 1 2 2 UVR H103 H 1 0.475 0.004 . 1 . . . . . 2 Y H10* . 21072 1 stop_ save_