data_21086 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21086 _Entry.Title ; Beta-proline heterochiral trimer made of 5-(2-(trifluoromethyl)phenyl)pyrrolidine-2,4-dicarboxylate monomeric units, ZE conformation ; _Entry.Type 'biological small molecule structure' _Entry.Version_type new _Entry.Submission_date 2019-10-25 _Entry.Accession_date 2019-10-25 _Entry.Last_release_date 2019-12-02 _Entry.Original_release_date 2019-12-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _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 heterochiral trimer made of 5-(2-(trifluoromethyl)phenyl)pyrrolidine-2,4-dicarboxylate monomeric units. Peptide bonds connecting monomeric units are in Z and E conformations. Configurations of three beta-proline ring chiral centres of monomeric units are: residue 1 S,S,R; residue 2 R,R,S; residue 3 R,R,S. 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. . . 21086 2 Konstantin Kudryavtsev . V. . . 21086 3 Vladimir Polshakov . I. . . 21086 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' . 21086 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Beta-peptide . 21086 Beta-proline . 21086 'Prostate cancer' . 21086 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21086 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 37 21086 '1H chemical shifts' 46 21086 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 . . 2020-06-18 . original BMRB . 21086 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 21064 'Beta-Pro EZZ' 21086 BMRB 21065 'Beta-Pro ZZZ' 21086 BMRB 21066 'Beta-Pro ZEZ' 21086 BMRB 21067 'Beta-Pro ZZE' 21086 BMRB 21068 'Beta-Pro ZZEZ' 21086 BMRB 21069 'Beta-Pro ZEZZ' 21086 BMRB 21070 'Beta-Pro homodimer' 21086 BMRB 21071 'Beta-Pro homodimer, Z conformation' 21086 BMRB 21072 'Beta-Pro heterodimer, E conformation' 21086 BMRB 21073 'Beta-Pro heterodimer, Z conformation' 21086 BMRB 21084 'Beta-Pro alternating trimer, ZZ confirmation' 21086 BMRB 21085 'Beta-Pro heterochiral trimer, ZZ conformation' 21086 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 21086 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32526142 _Citation.DOI 10.1021/acs.joc.0c00598 _Citation.Full_citation . _Citation.Title ; Interplay of Pyrrolidine Units with Homo/Hetero Chirality and CF3-Aryl Substituents on Secondary Structures of beta-Proline Tripeptides in Solution ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Org. Chem.' _Citation.Journal_name_full 'The Journal of organic chemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-6904 _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 . _Citation.Page_last . _Citation.Year 2020 _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 Alexey Mantsyzov . B. . . 21086 1 2 Mikhail Sokolov . N. . . 21086 1 3 Polina Ivantcova . M. . . 21086 1 4 Stefan Brase . S. . . 21086 1 5 Vladimir Polshakov . I. . . 21086 1 6 Konstantin Kudryavtsev . V. . . 21086 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21086 _Assembly.ID 1 _Assembly.Name beta-peptide _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-peptide 1 $beta-peptide A . yes native no no . . . 21086 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta-peptide _Entity.Sf_category entity _Entity.Sf_framecode beta-peptide _Entity.Entry_ID 21086 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name beta-peptide _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 ; XXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residue nomenclature: X [one-letter code] - beta-proline residue with S,S,R configurations for three chiral centres of the beta-peptide ring; Y [one-letter code] - beta-proline residue with R,R,S configurations for three chiral centres of the beta-peptide ring; Z [one-letter code] - beta-proline residue with R,R,S configurations for three chiral centres of the beta-peptide ring and a (+)-menthyl capping group at the C-terminal end. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 3 _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_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 . 21086 1 2 2 UVR . 21086 1 3 3 UVR . 21086 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 21086 1 . UVR 2 2 21086 1 . UVR 3 3 21086 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 21086 _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-peptide . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 21086 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 21086 _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-peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . 21086 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21086 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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-peptide 'natural abundance' 1 $assembly 1 $beta-peptide . protein 8 . . mM . . . . 21086 1 2 DMSO-d6 [U-2H] . . . . . solvent 100 . . % . . . . 21086 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 21086 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 pressure 1 . atm 21086 1 temperature 298 . K 21086 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 21086 _Software.ID 1 _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' . . 21086 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 21086 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 21086 _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 . . 21086 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 21086 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 21086 _Software.ID 3 _Software.Type . _Software.Name CNS _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' . . 21086 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 21086 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 21086 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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 21086 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer Bruker Avance . 600 . . . 21086 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 21086 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 21086 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 21086 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 21086 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 21086 1 5 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 21086 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 21086 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 21086 1 H 1 TMS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 21086 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 21086 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _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-1H TOCSY' 1 $sample_1 isotropic 21086 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 21086 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21086 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 21086 1 5 '2D 1H-13C HMBC' 1 $sample_1 isotropic 21086 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 C1 C 13 138.138 0.000 . . . . . . . 1 X C1 . 21086 1 2 . 1 . 1 1 1 UVR C3 C 13 126.063 0.000 . . . . . . . 1 X C3 . 21086 1 3 . 1 . 1 1 1 UVR C4 C 13 128.638 0.000 . . . . . . . 1 X C4 . 21086 1 4 . 1 . 1 1 1 UVR C6 C 13 129.755 0.000 . . . . . . . 1 X C6 . 21086 1 5 . 1 . 1 1 1 UVR CA C 13 60.930 0.009 . . . . . . . 1 X Ca . 21086 1 6 . 1 . 1 1 1 UVR CB C 13 46.825 0.000 . . . . . . . 1 X Cb . 21086 1 7 . 1 . 1 1 1 UVR CD C 13 58.840 0.000 . . . . . . . 1 X Cd . 21086 1 8 . 1 . 1 1 1 UVR CG C 13 34.396 0.005 . . . . . . . 1 X Cg . 21086 1 9 . 1 . 1 1 1 UVR H3 H 1 7.844 0.003 . . . . . . . 1 X H3 . 21086 1 10 . 1 . 1 1 1 UVR H4 H 1 7.517 0.001 . . . . . . . 1 X H4 . 21086 1 11 . 1 . 1 1 1 UVR H5 H 1 7.801 0.002 . . . . . . . 1 X H5 . 21086 1 12 . 1 . 1 1 1 UVR H6 H 1 7.693 0.002 . . . . . . . 1 X H6 . 21086 1 13 . 1 . 1 1 1 UVR HN H 1 3.128 0.003 . . . . . . . 1 X HN . 21086 1 14 . 1 . 1 1 1 UVR HA H 1 4.433 0.002 . . . . . . . 1 X Ha . 21086 1 15 . 1 . 1 1 1 UVR HB H 1 2.632 0.004 . . . . . . . 1 X Hb . 21086 1 16 . 1 . 1 1 1 UVR HD H 1 3.746 0.003 . . . . . . . 1 X Hd . 21086 1 17 . 1 . 1 1 1 UVR HG1 H 1 1.919 0.003 . . . . . . . 1 X Hg1 . 21086 1 18 . 1 . 1 1 1 UVR HG2 H 1 1.972 0.004 . . . . . . . 1 X Hg2 . 21086 1 19 . 1 . 1 2 2 UVR C1 C 13 137.131 0.000 . . . . . . . 2 Y C1 . 21086 1 20 . 1 . 1 2 2 UVR C4 C 13 128.777 0.000 . . . . . . . 2 Y C4 . 21086 1 21 . 1 . 1 2 2 UVR C5 C 13 127.103 0.000 . . . . . . . 2 Y C5 . 21086 1 22 . 1 . 1 2 2 UVR C6 C 13 129.913 0.020 . . . . . . . 2 Y C6 . 21086 1 23 . 1 . 1 2 2 UVR CA C 13 59.072 0.008 . . . . . . . 2 Y Ca . 21086 1 24 . 1 . 1 2 2 UVR CB C 13 47.297 0.000 . . . . . . . 2 Y Cb . 21086 1 25 . 1 . 1 2 2 UVR CD C 13 58.978 0.000 . . . . . . . 2 Y Cd . 21086 1 26 . 1 . 1 2 2 UVR CE C 13 171.809 0.000 . . . . . . . 2 Y Ce . 21086 1 27 . 1 . 1 2 2 UVR CG C 13 32.081 0.000 . . . . . . . 2 Y Cg . 21086 1 28 . 1 . 1 2 2 UVR H4 H 1 7.434 0.002 . . . . . . . 2 Y H4 . 21086 1 29 . 1 . 1 2 2 UVR H5 H 1 7.546 0.005 . . . . . . . 2 Y H5 . 21086 1 30 . 1 . 1 2 2 UVR H6 H 1 8.272 0.003 . . . . . . . 2 Y H6 . 21086 1 31 . 1 . 1 2 2 UVR HA H 1 4.622 0.002 . . . . . . . 2 Y Ha . 21086 1 32 . 1 . 1 2 2 UVR HB H 1 2.471 0.002 . . . . . . . 2 Y Hb . 21086 1 33 . 1 . 1 2 2 UVR HD H 1 3.956 0.003 . . . . . . . 2 Y Hd . 21086 1 34 . 1 . 1 2 2 UVR HG1 H 1 2.166 0.002 . . . . . . . 2 Y Hg1 . 21086 1 35 . 1 . 1 2 2 UVR HG2 H 1 1.688 0.007 . . . . . . . 2 Y Hg2 . 21086 1 36 . 1 . 1 3 3 UVR C C 13 171.743 0.025 . . . . . . . 3 Z C . 21086 1 37 . 1 . 1 3 3 UVR C1 C 13 137.459 0.067 . . . . . . . 3 Z C1 . 21086 1 38 . 1 . 1 3 3 UVR C3 C 13 125.726 0.000 . . . . . . . 3 Z C3 . 21086 1 39 . 1 . 1 3 3 UVR C4 C 13 127.731 0.000 . . . . . . . 3 Z C4 . 21086 1 40 . 1 . 1 3 3 UVR C6 C 13 127.749 0.009 . . . . . . . 3 Z C6 . 21086 1 41 . 1 . 1 3 3 UVR CA C 13 61.629 0.010 . . . . . . . 3 Z Ca . 21086 1 42 . 1 . 1 3 3 UVR CB C 13 47.164 0.000 . . . . . . . 3 Z Cb . 21086 1 43 . 1 . 1 3 3 UVR CD C 13 60.561 0.023 . . . . . . . 3 Z Cd . 21086 1 44 . 1 . 1 3 3 UVR CE C 13 171.700 0.010 . . . . . . . 3 Z Ce . 21086 1 45 . 1 . 1 3 3 UVR CG C 13 32.323 0.000 . . . . . . . 3 Z Cg . 21086 1 46 . 1 . 1 3 3 UVR H3 H 1 7.499 0.001 . . . . . . . 3 Z H3 . 21086 1 47 . 1 . 1 3 3 UVR H4 H 1 7.274 0.002 . . . . . . . 3 Z H4 . 21086 1 48 . 1 . 1 3 3 UVR H5 H 1 7.389 0.001 . . . . . . . 3 Z H5 . 21086 1 49 . 1 . 1 3 3 UVR H6 H 1 7.539 0.003 . . . . . . . 3 Z H6 . 21086 1 50 . 1 . 1 3 3 UVR HA H 1 5.168 0.004 . . . . . . . 3 Z Ha . 21086 1 51 . 1 . 1 3 3 UVR HB H 1 3.444 0.001 . . . . . . . 3 Z Hb . 21086 1 52 . 1 . 1 3 3 UVR HD H 1 4.284 0.001 . . . . . . . 3 Z Hd . 21086 1 53 . 1 . 1 3 3 UVR HG1 H 1 2.547 0.003 . . . . . . . 3 Z Hg1 . 21086 1 54 . 1 . 1 3 3 UVR HG2 H 1 2.643 0.003 . . . . . . . 3 Z Hg2 . 21086 1 55 . 1 . 1 3 3 UVR CM1 C 13 73.804 0.000 . . . . . . . 3 Z CM1 . 21086 1 56 . 1 . 1 3 3 UVR CM10 C 13 16.785 0.016 . . . . . . . 3 Z CM10 . 21086 1 57 . 1 . 1 3 3 UVR CM2 C 13 46.538 0.000 . . . . . . . 3 Z CM2 . 21086 1 58 . 1 . 1 3 3 UVR CM3 C 13 23.323 0.000 . . . . . . . 3 Z CM3 . 21086 1 59 . 1 . 1 3 3 UVR CM4 C 13 33.834 0.005 . . . . . . . 3 Z CM4 . 21086 1 60 . 1 . 1 3 3 UVR CM5 C 13 30.698 0.000 . . . . . . . 3 Z CM5 . 21086 1 61 . 1 . 1 3 3 UVR CM6 C 13 39.185 0.015 . . . . . . . 3 Z CM6 . 21086 1 62 . 1 . 1 3 3 UVR CM7 C 13 22.019 0.000 . . . . . . . 3 Z CM7 . 21086 1 63 . 1 . 1 3 3 UVR CM8 C 13 26.255 0.000 . . . . . . . 3 Z CM8 . 21086 1 64 . 1 . 1 3 3 UVR CM9 C 13 20.874 0.001 . . . . . . . 3 Z CM9 . 21086 1 65 . 1 . 1 3 3 UVR H1 H 1 4.067 0.003 . . . . . . . 3 Z H1 . 21086 1 66 . 1 . 1 3 3 UVR H101 H 1 0.592 0.001 . 1 . . . . . 3 Z H10* . 21086 1 67 . 1 . 1 3 3 UVR H102 H 1 0.592 0.001 . 1 . . . . . 3 Z H10* . 21086 1 68 . 1 . 1 3 3 UVR H103 H 1 0.592 0.001 . 1 . . . . . 3 Z H10* . 21086 1 69 . 1 . 1 3 3 UVR H2 H 1 0.937 0.002 . . . . . . . 3 Z H2 . 21086 1 70 . 1 . 1 3 3 UVR H31 H 1 0.818 0.003 . . . . . . . 3 Z H31 . 21086 1 71 . 1 . 1 3 3 UVR H32 H 1 1.450 0.001 . . . . . . . 3 Z H32 . 21086 1 72 . 1 . 1 3 3 UVR H41 H 1 0.554 0.000 . . . . . . . 3 Z H41 . 21086 1 73 . 1 . 1 3 3 UVR H42 H 1 1.443 0.000 . . . . . . . 3 Z H42 . 21086 1 74 . 1 . 1 3 3 UVR H61 H 1 -0.250 0.005 . . . . . . . 3 Z H61 . 21086 1 75 . 1 . 1 3 3 UVR H62 H 1 0.377 0.001 . . . . . . . 3 Z H62 . 21086 1 76 . 1 . 1 3 3 UVR H71 H 1 0.605 0.006 . 1 . . . . . 3 Z H7* . 21086 1 77 . 1 . 1 3 3 UVR H72 H 1 0.605 0.006 . 1 . . . . . 3 Z H7* . 21086 1 78 . 1 . 1 3 3 UVR H73 H 1 0.605 0.006 . 1 . . . . . 3 Z H7* . 21086 1 79 . 1 . 1 3 3 UVR H8 H 1 1.598 0.002 . . . . . . . 3 Z H8 . 21086 1 80 . 1 . 1 3 3 UVR H91 H 1 0.757 0.000 . 1 . . . . . 3 Z H9* . 21086 1 81 . 1 . 1 3 3 UVR H92 H 1 0.757 0.000 . 1 . . . . . 3 Z H9* . 21086 1 82 . 1 . 1 3 3 UVR H93 H 1 0.757 0.000 . 1 . . . . . 3 Z H9* . 21086 1 83 . 1 . 1 3 3 UVR HM5 H 1 1.070 0.000 . . . . . . . 3 Z HM5 . 21086 1 stop_ save_