data_50609 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50609 _Entry.Title ; chemical shifts of the nAchR loop C fragment 202-214 stabilized by disulfides ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-01 _Entry.Accession_date 2020-12-01 _Entry.Last_release_date 2020-12-01 _Entry.Original_release_date 2020-12-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Konstantin Mineev . S. . 0000-0002-2418-9421 50609 2 Yuri Utkin . N. . . 50609 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50609 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 63 50609 '15N chemical shifts' 12 50609 '1H chemical shifts' 81 50609 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 . . 2021-05-28 . original BMRB . 50609 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50606 'Ly29-43C-C peptide' 50609 BMRB 50607 'Ly29-43 C,C' 50609 BMRB 50608 'nAchR loop C fragment mLs202-114C,C' 50609 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50609 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33374963 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Spatial Structure and Activity of Synthetic Fragments of Lynx1 and of Nicotinic Receptor Loop C Models. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biomolecules _Citation.Journal_name_full Biomolecules _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2218-273X _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 1 _Citation.Page_last 1 _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 Konstantin Mineev K. S. . . 50609 1 2 Elena Kryukova E. V. . . 50609 1 3 Igor Kasheverov I. E. . . 50609 1 4 Natalia Egorova N. S. . . 50609 1 5 Maxim Zhmak M. N. . . 50609 1 6 Igor Ivanov I. A. . . 50609 1 7 Dmitry Senko D. A. . . 50609 1 8 Alexey Feofanov A. V. . . 50609 1 9 Anastasia Ignatova A. A. . . 50609 1 10 Alexander Arseniev A. S. . . 50609 1 11 Yuri Utkin Y. N. . . 50609 1 12 Victor Tsetlin V. I. . . 50609 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50609 _Assembly.ID 1 _Assembly.Name 'nAchR loop C fragment 202-214 stabilized by disulfides' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 mLs202-214 1 $entity_1 . . yes native yes no . . . 50609 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 1 1 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 50609 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50609 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; CSVTYSSSPEAYEDC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . CYS . 50609 1 2 . SER . 50609 1 3 . VAL . 50609 1 4 . THR . 50609 1 5 . TYR . 50609 1 6 . SER . 50609 1 7 . SER . 50609 1 8 . SER . 50609 1 9 . PRO . 50609 1 10 . GLU . 50609 1 11 . ALA . 50609 1 12 . TYR . 50609 1 13 . GLU . 50609 1 14 . ASP . 50609 1 15 . CYS . 50609 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 . CYS 1 1 50609 1 . SER 2 2 50609 1 . VAL 3 3 50609 1 . THR 4 4 50609 1 . TYR 5 5 50609 1 . SER 6 6 50609 1 . SER 7 7 50609 1 . SER 8 8 50609 1 . PRO 9 9 50609 1 . GLU 10 10 50609 1 . ALA 11 11 50609 1 . TYR 12 12 50609 1 . GLU 13 13 50609 1 . ASP 14 14 50609 1 . CYS 15 15 50609 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50609 _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 $entity_1 . . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . 50609 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50609 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 50609 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50609 _Sample.ID 1 _Sample.Name 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _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 mLs202-214 'natural abundance' . . 1 $entity_1 . . 40 . . mg/mL 1 . . . 50609 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM 1 . . . 50609 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 50609 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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 'ionic strength' 50 . mM 50609 1 pH 5.5 . pH 50609 1 pressure 1 . atm 50609 1 temperature 303 . K 50609 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50609 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50609 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50609 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50609 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50609 1 2 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50609 1 3 '2D 1H-15N HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50609 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 50609 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name r1 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50609 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50609 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50609 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_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 50609 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 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.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-13C HSQC' . . . 50609 1 2 '2D 1H-13C HMBC' . . . 50609 1 3 '2D 1H-15N HMBC' . . . 50609 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 . . 50609 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 CYS HA H 1 4.376 0.020 . 1 . . . . . 1 CYS HA . 50609 1 2 . 1 . 1 1 1 CYS HB2 H 1 3.307 0.020 . 2 . . . . . 1 CYS HB2 . 50609 1 3 . 1 . 1 1 1 CYS HB3 H 1 3.116 0.020 . 2 . . . . . 1 CYS HB3 . 50609 1 4 . 1 . 1 1 1 CYS C C 13 171.045 0.3 . 1 . . . . . 1 CYS C . 50609 1 5 . 1 . 1 1 1 CYS CA C 13 54.644 0.3 . 1 . . . . . 1 CYS CA . 50609 1 6 . 1 . 1 1 1 CYS CB C 13 40.634 0.3 . 1 . . . . . 1 CYS CB . 50609 1 7 . 1 . 1 2 2 SER HA H 1 4.626 0.020 . 1 . . . . . 2 SER HA . 50609 1 8 . 1 . 1 2 2 SER HB2 H 1 3.876 0.020 . 1 . . . . . 2 SER HB2 . 50609 1 9 . 1 . 1 2 2 SER HB3 H 1 3.876 0.020 . 1 . . . . . 2 SER HB3 . 50609 1 10 . 1 . 1 2 2 SER C C 13 173.534 0.3 . 1 . . . . . 2 SER C . 50609 1 11 . 1 . 1 2 2 SER CA C 13 58.019 0.3 . 1 . . . . . 2 SER CA . 50609 1 12 . 1 . 1 2 2 SER CB C 13 63.560 0.3 . 1 . . . . . 2 SER CB . 50609 1 13 . 1 . 1 3 3 VAL H H 1 8.237 0.020 . 1 . . . . . 3 VAL H . 50609 1 14 . 1 . 1 3 3 VAL HA H 1 4.210 0.020 . 1 . . . . . 3 VAL HA . 50609 1 15 . 1 . 1 3 3 VAL HB H 1 2.071 0.020 . 1 . . . . . 3 VAL HB . 50609 1 16 . 1 . 1 3 3 VAL HG11 H 1 0.895 0.020 . 1 . . . . . 3 VAL HG1 . 50609 1 17 . 1 . 1 3 3 VAL HG12 H 1 0.895 0.020 . 1 . . . . . 3 VAL HG1 . 50609 1 18 . 1 . 1 3 3 VAL HG13 H 1 0.895 0.020 . 1 . . . . . 3 VAL HG1 . 50609 1 19 . 1 . 1 3 3 VAL HG21 H 1 0.848 0.020 . 1 . . . . . 3 VAL HG2 . 50609 1 20 . 1 . 1 3 3 VAL HG22 H 1 0.848 0.020 . 1 . . . . . 3 VAL HG2 . 50609 1 21 . 1 . 1 3 3 VAL HG23 H 1 0.848 0.020 . 1 . . . . . 3 VAL HG2 . 50609 1 22 . 1 . 1 3 3 VAL C C 13 175.691 0.3 . 1 . . . . . 3 VAL C . 50609 1 23 . 1 . 1 3 3 VAL CA C 13 62.072 0.3 . 1 . . . . . 3 VAL CA . 50609 1 24 . 1 . 1 3 3 VAL CB C 13 32.322 0.3 . 1 . . . . . 3 VAL CB . 50609 1 25 . 1 . 1 3 3 VAL CG1 C 13 19.976 0.3 . 1 . . . . . 3 VAL CG1 . 50609 1 26 . 1 . 1 3 3 VAL CG2 C 13 20.764 0.3 . 1 . . . . . 3 VAL CG2 . 50609 1 27 . 1 . 1 3 3 VAL N N 15 121.473 0.3 . 1 . . . . . 3 VAL N . 50609 1 28 . 1 . 1 4 4 THR H H 1 8.086 0.020 . 1 . . . . . 4 THR H . 50609 1 29 . 1 . 1 4 4 THR HA H 1 4.336 0.020 . 1 . . . . . 4 THR HA . 50609 1 30 . 1 . 1 4 4 THR HB H 1 4.137 0.020 . 1 . . . . . 4 THR HB . 50609 1 31 . 1 . 1 4 4 THR HG21 H 1 1.124 0.020 . 1 . . . . . 4 THR HG2 . 50609 1 32 . 1 . 1 4 4 THR HG22 H 1 1.124 0.020 . 1 . . . . . 4 THR HG2 . 50609 1 33 . 1 . 1 4 4 THR HG23 H 1 1.124 0.020 . 1 . . . . . 4 THR HG2 . 50609 1 34 . 1 . 1 4 4 THR C C 13 173.784 0.3 . 1 . . . . . 4 THR C . 50609 1 35 . 1 . 1 4 4 THR CA C 13 61.185 0.3 . 1 . . . . . 4 THR CA . 50609 1 36 . 1 . 1 4 4 THR CB C 13 69.498 0.3 . 1 . . . . . 4 THR CB . 50609 1 37 . 1 . 1 4 4 THR CG2 C 13 21.124 0.3 . 1 . . . . . 4 THR CG2 . 50609 1 38 . 1 . 1 4 4 THR N N 15 116.553 0.3 . 1 . . . . . 4 THR N . 50609 1 39 . 1 . 1 5 5 TYR H H 1 8.177 0.020 . 1 . . . . . 5 TYR H . 50609 1 40 . 1 . 1 5 5 TYR HA H 1 4.568 0.020 . 1 . . . . . 5 TYR HA . 50609 1 41 . 1 . 1 5 5 TYR HB2 H 1 3.070 0.020 . 2 . . . . . 5 TYR HB2 . 50609 1 42 . 1 . 1 5 5 TYR HB3 H 1 2.994 0.020 . 2 . . . . . 5 TYR HB3 . 50609 1 43 . 1 . 1 5 5 TYR HD1 H 1 7.113 0.020 . 1 . . . . . 5 TYR HD1 . 50609 1 44 . 1 . 1 5 5 TYR HD2 H 1 7.113 0.020 . 1 . . . . . 5 TYR HD2 . 50609 1 45 . 1 . 1 5 5 TYR HE1 H 1 6.817 0.020 . 1 . . . . . 5 TYR HE1 . 50609 1 46 . 1 . 1 5 5 TYR HE2 H 1 6.817 0.020 . 1 . . . . . 5 TYR HE2 . 50609 1 47 . 1 . 1 5 5 TYR C C 13 175.325 0.3 . 1 . . . . . 5 TYR C . 50609 1 48 . 1 . 1 5 5 TYR CA C 13 57.864 0.3 . 1 . . . . . 5 TYR CA . 50609 1 49 . 1 . 1 5 5 TYR CB C 13 38.194 0.3 . 1 . . . . . 5 TYR CB . 50609 1 50 . 1 . 1 5 5 TYR CG C 13 130.167 0.3 . 1 . . . . . 5 TYR CG . 50609 1 51 . 1 . 1 5 5 TYR CD1 C 13 132.790 0.3 . 1 . . . . . 5 TYR CD1 . 50609 1 52 . 1 . 1 5 5 TYR CE1 C 13 117.879 0.3 . 1 . . . . . 5 TYR CE1 . 50609 1 53 . 1 . 1 5 5 TYR CZ C 13 156.918 0.3 . 1 . . . . . 5 TYR CZ . 50609 1 54 . 1 . 1 5 5 TYR N N 15 122.082 0.3 . 1 . . . . . 5 TYR N . 50609 1 55 . 1 . 1 6 6 SER H H 1 8.057 0.020 . 1 . . . . . 6 SER H . 50609 1 56 . 1 . 1 6 6 SER HA H 1 4.425 0.020 . 1 . . . . . 6 SER HA . 50609 1 57 . 1 . 1 6 6 SER HB2 H 1 3.878 0.020 . 2 . . . . . 6 SER HB2 . 50609 1 58 . 1 . 1 6 6 SER HB3 H 1 3.742 0.020 . 2 . . . . . 6 SER HB3 . 50609 1 59 . 1 . 1 6 6 SER C C 13 173.892 0.3 . 1 . . . . . 6 SER C . 50609 1 60 . 1 . 1 6 6 SER CA C 13 57.727 0.3 . 1 . . . . . 6 SER CA . 50609 1 61 . 1 . 1 6 6 SER CB C 13 63.572 0.3 . 1 . . . . . 6 SER CB . 50609 1 62 . 1 . 1 6 6 SER N N 15 116.888 0.3 . 1 . . . . . 6 SER N . 50609 1 63 . 1 . 1 7 7 SER H H 1 8.261 0.020 . 1 . . . . . 7 SER H . 50609 1 64 . 1 . 1 7 7 SER HA H 1 4.467 0.020 . 1 . . . . . 7 SER HA . 50609 1 65 . 1 . 1 7 7 SER HB2 H 1 3.982 0.020 . 2 . . . . . 7 SER HB2 . 50609 1 66 . 1 . 1 7 7 SER HB3 H 1 3.915 0.020 . 2 . . . . . 7 SER HB3 . 50609 1 67 . 1 . 1 7 7 SER C C 13 173.762 0.3 . 1 . . . . . 7 SER C . 50609 1 68 . 1 . 1 7 7 SER CA C 13 58.224 0.3 . 1 . . . . . 7 SER CA . 50609 1 69 . 1 . 1 7 7 SER CB C 13 63.217 0.3 . 1 . . . . . 7 SER CB . 50609 1 70 . 1 . 1 7 7 SER N N 15 117.239 0.3 . 1 . . . . . 7 SER N . 50609 1 71 . 1 . 1 8 8 SER H H 1 8.118 0.020 . 1 . . . . . 8 SER H . 50609 1 72 . 1 . 1 8 8 SER HA H 1 4.826 0.020 . 1 . . . . . 8 SER HA . 50609 1 73 . 1 . 1 8 8 SER HB2 H 1 3.891 0.020 . 1 . . . . . 8 SER HB2 . 50609 1 74 . 1 . 1 8 8 SER HB3 H 1 3.891 0.020 . 1 . . . . . 8 SER HB3 . 50609 1 75 . 1 . 1 8 8 SER C C 13 172.698 0.3 . 1 . . . . . 8 SER C . 50609 1 76 . 1 . 1 8 8 SER CA C 13 55.842 0.3 . 1 . . . . . 8 SER CA . 50609 1 77 . 1 . 1 8 8 SER CB C 13 63.192 0.3 . 1 . . . . . 8 SER CB . 50609 1 78 . 1 . 1 8 8 SER N N 15 118.031 0.3 . 1 . . . . . 8 SER N . 50609 1 79 . 1 . 1 9 9 PRO HA H 1 4.360 0.020 . 1 . . . . . 9 PRO HA . 50609 1 80 . 1 . 1 9 9 PRO HB2 H 1 2.293 0.020 . 2 . . . . . 9 PRO HB2 . 50609 1 81 . 1 . 1 9 9 PRO HB3 H 1 1.959 0.020 . 2 . . . . . 9 PRO HB3 . 50609 1 82 . 1 . 1 9 9 PRO HG2 H 1 2.026 0.020 . 1 . . . . . 9 PRO HG2 . 50609 1 83 . 1 . 1 9 9 PRO HG3 H 1 2.026 0.020 . 1 . . . . . 9 PRO HG3 . 50609 1 84 . 1 . 1 9 9 PRO HD2 H 1 3.805 0.020 . 1 . . . . . 9 PRO HD2 . 50609 1 85 . 1 . 1 9 9 PRO HD3 H 1 3.805 0.020 . 1 . . . . . 9 PRO HD3 . 50609 1 86 . 1 . 1 9 9 PRO C C 13 176.995 0.3 . 1 . . . . . 9 PRO C . 50609 1 87 . 1 . 1 9 9 PRO CA C 13 63.794 0.3 . 1 . . . . . 9 PRO CA . 50609 1 88 . 1 . 1 9 9 PRO CB C 13 31.491 0.3 . 1 . . . . . 9 PRO CB . 50609 1 89 . 1 . 1 9 9 PRO CG C 13 26.980 0.3 . 1 . . . . . 9 PRO CG . 50609 1 90 . 1 . 1 9 9 PRO CD C 13 50.353 0.3 . 1 . . . . . 9 PRO CD . 50609 1 91 . 1 . 1 10 10 GLU H H 1 8.388 0.020 . 1 . . . . . 10 GLU H . 50609 1 92 . 1 . 1 10 10 GLU HA H 1 4.236 0.020 . 1 . . . . . 10 GLU HA . 50609 1 93 . 1 . 1 10 10 GLU HB2 H 1 2.027 0.020 . 2 . . . . . 10 GLU HB2 . 50609 1 94 . 1 . 1 10 10 GLU HB3 H 1 1.890 0.020 . 2 . . . . . 10 GLU HB3 . 50609 1 95 . 1 . 1 10 10 GLU HG2 H 1 2.276 0.020 . 1 . . . . . 10 GLU HG2 . 50609 1 96 . 1 . 1 10 10 GLU HG3 H 1 2.276 0.020 . 1 . . . . . 10 GLU HG3 . 50609 1 97 . 1 . 1 10 10 GLU C C 13 175.824 0.3 . 1 . . . . . 10 GLU C . 50609 1 98 . 1 . 1 10 10 GLU CA C 13 56.458 0.3 . 1 . . . . . 10 GLU CA . 50609 1 99 . 1 . 1 10 10 GLU CB C 13 29.139 0.3 . 1 . . . . . 10 GLU CB . 50609 1 100 . 1 . 1 10 10 GLU CG C 13 35.560 0.3 . 1 . . . . . 10 GLU CG . 50609 1 101 . 1 . 1 10 10 GLU CD C 13 183.265 0.3 . 1 . . . . . 10 GLU CD . 50609 1 102 . 1 . 1 10 10 GLU N N 15 118.488 0.3 . 1 . . . . . 10 GLU N . 50609 1 103 . 1 . 1 11 11 ALA H H 1 7.930 0.020 . 1 . . . . . 11 ALA H . 50609 1 104 . 1 . 1 11 11 ALA HA H 1 4.279 0.020 . 1 . . . . . 11 ALA HA . 50609 1 105 . 1 . 1 11 11 ALA HB1 H 1 1.324 0.020 . 1 . . . . . 11 ALA HB . 50609 1 106 . 1 . 1 11 11 ALA HB2 H 1 1.324 0.020 . 1 . . . . . 11 ALA HB . 50609 1 107 . 1 . 1 11 11 ALA HB3 H 1 1.324 0.020 . 1 . . . . . 11 ALA HB . 50609 1 108 . 1 . 1 11 11 ALA C C 13 176.751 0.3 . 1 . . . . . 11 ALA C . 50609 1 109 . 1 . 1 11 11 ALA CA C 13 52.221 0.3 . 1 . . . . . 11 ALA CA . 50609 1 110 . 1 . 1 11 11 ALA CB C 13 18.829 0.3 . 1 . . . . . 11 ALA CB . 50609 1 111 . 1 . 1 11 11 ALA N N 15 123.437 0.3 . 1 . . . . . 11 ALA N . 50609 1 112 . 1 . 1 12 12 TYR H H 1 7.902 0.020 . 1 . . . . . 12 TYR H . 50609 1 113 . 1 . 1 12 12 TYR HA H 1 4.614 0.020 . 1 . . . . . 12 TYR HA . 50609 1 114 . 1 . 1 12 12 TYR HB2 H 1 3.094 0.020 . 2 . . . . . 12 TYR HB2 . 50609 1 115 . 1 . 1 12 12 TYR HB3 H 1 2.981 0.020 . 2 . . . . . 12 TYR HB3 . 50609 1 116 . 1 . 1 12 12 TYR HD1 H 1 7.130 0.020 . 1 . . . . . 12 TYR HD1 . 50609 1 117 . 1 . 1 12 12 TYR HD2 H 1 7.130 0.020 . 1 . . . . . 12 TYR HD2 . 50609 1 118 . 1 . 1 12 12 TYR HE1 H 1 6.841 0.020 . 1 . . . . . 12 TYR HE1 . 50609 1 119 . 1 . 1 12 12 TYR HE2 H 1 6.841 0.020 . 1 . . . . . 12 TYR HE2 . 50609 1 120 . 1 . 1 12 12 TYR C C 13 175.404 0.3 . 1 . . . . . 12 TYR C . 50609 1 121 . 1 . 1 12 12 TYR CA C 13 57.450 0.3 . 1 . . . . . 12 TYR CA . 50609 1 122 . 1 . 1 12 12 TYR CB C 13 38.393 0.3 . 1 . . . . . 12 TYR CB . 50609 1 123 . 1 . 1 12 12 TYR CG C 13 130.286 0.3 . 1 . . . . . 12 TYR CG . 50609 1 124 . 1 . 1 12 12 TYR CD1 C 13 132.872 0.3 . 1 . . . . . 12 TYR CD1 . 50609 1 125 . 1 . 1 12 12 TYR CE1 C 13 117.950 0.3 . 1 . . . . . 12 TYR CE1 . 50609 1 126 . 1 . 1 12 12 TYR CZ C 13 156.861 0.3 . 1 . . . . . 12 TYR CZ . 50609 1 127 . 1 . 1 12 12 TYR N N 15 118.305 0.3 . 1 . . . . . 12 TYR N . 50609 1 128 . 1 . 1 13 13 GLU H H 1 8.073 0.020 . 1 . . . . . 13 GLU H . 50609 1 129 . 1 . 1 13 13 GLU HA H 1 4.313 0.020 . 1 . . . . . 13 GLU HA . 50609 1 130 . 1 . 1 13 13 GLU HB2 H 1 2.062 0.020 . 2 . . . . . 13 GLU HB2 . 50609 1 131 . 1 . 1 13 13 GLU HB3 H 1 1.925 0.020 . 2 . . . . . 13 GLU HB3 . 50609 1 132 . 1 . 1 13 13 GLU HG2 H 1 2.254 0.020 . 1 . . . . . 13 GLU HG2 . 50609 1 133 . 1 . 1 13 13 GLU HG3 H 1 2.254 0.020 . 1 . . . . . 13 GLU HG3 . 50609 1 134 . 1 . 1 13 13 GLU C C 13 175.101 0.3 . 1 . . . . . 13 GLU C . 50609 1 135 . 1 . 1 13 13 GLU CA C 13 56.046 0.3 . 1 . . . . . 13 GLU CA . 50609 1 136 . 1 . 1 13 13 GLU CB C 13 30.191 0.3 . 1 . . . . . 13 GLU CB . 50609 1 137 . 1 . 1 13 13 GLU CG C 13 35.247 0.3 . 1 . . . . . 13 GLU CG . 50609 1 138 . 1 . 1 13 13 GLU CD C 13 182.669 0.3 . 1 . . . . . 13 GLU CD . 50609 1 139 . 1 . 1 13 13 GLU N N 15 121.732 0.3 . 1 . . . . . 13 GLU N . 50609 1 140 . 1 . 1 14 14 ASP H H 1 8.296 0.020 . 1 . . . . . 14 ASP H . 50609 1 141 . 1 . 1 14 14 ASP HA H 1 4.691 0.020 . 1 . . . . . 14 ASP HA . 50609 1 142 . 1 . 1 14 14 ASP HB2 H 1 2.764 0.020 . 2 . . . . . 14 ASP HB2 . 50609 1 143 . 1 . 1 14 14 ASP HB3 H 1 2.673 0.020 . 2 . . . . . 14 ASP HB3 . 50609 1 144 . 1 . 1 14 14 ASP C C 13 174.745 0.3 . 1 . . . . . 14 ASP C . 50609 1 145 . 1 . 1 14 14 ASP CA C 13 53.611 0.3 . 1 . . . . . 14 ASP CA . 50609 1 146 . 1 . 1 14 14 ASP CB C 13 40.270 0.3 . 1 . . . . . 14 ASP CB . 50609 1 147 . 1 . 1 14 14 ASP CG C 13 179.917 0.3 . 1 . . . . . 14 ASP CG . 50609 1 148 . 1 . 1 14 14 ASP N N 15 120.879 0.3 . 1 . . . . . 14 ASP N . 50609 1 149 . 1 . 1 15 15 CYS H H 1 7.915 0.020 . 1 . . . . . 15 CYS H . 50609 1 150 . 1 . 1 15 15 CYS HA H 1 4.482 0.020 . 1 . . . . . 15 CYS HA . 50609 1 151 . 1 . 1 15 15 CYS HB2 H 1 3.291 0.020 . 2 . . . . . 15 CYS HB2 . 50609 1 152 . 1 . 1 15 15 CYS HB3 H 1 3.120 0.020 . 2 . . . . . 15 CYS HB3 . 50609 1 153 . 1 . 1 15 15 CYS C C 13 178.319 0.3 . 1 . . . . . 15 CYS C . 50609 1 154 . 1 . 1 15 15 CYS CA C 13 56.669 0.3 . 1 . . . . . 15 CYS CA . 50609 1 155 . 1 . 1 15 15 CYS CB C 13 43.190 0.3 . 1 . . . . . 15 CYS CB . 50609 1 156 . 1 . 1 15 15 CYS N N 15 123.411 0.3 . 1 . . . . . 15 CYS N . 50609 1 stop_ save_