data_31126 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31126 _Entry.Title ; TxVIIB,U-superfamily conotoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-09 _Entry.Accession_date 2023-11-09 _Entry.Last_release_date 2023-12-11 _Entry.Original_release_date 2023-12-11 _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 NMR' _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 . _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 T. Raffaelli T. . . . 31126 2 N. Daly N. . . . 31126 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 31126 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31126 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 31126 '15N chemical shifts' 18 31126 '1H chemical shifts' 139 31126 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 . . 2024-03-18 . original BMRB . 31126 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8UXR 'BMRB Entry Tracking System' 31126 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31126 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural analysis of a U-superfamily conotoxin containing a mini-granulin fold: Insights into key features that distinguish between the ICK and granulin folds ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _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 T. Raffaelli T. . . . 31126 1 2 N. Daly N. . . . 31126 1 3 D. Wilson D. T. . . 31126 1 4 S. Dutertre S. . . . 31126 1 5 J. Giribaldi J. . . . 31126 1 6 I. Vetter I. . . . 31126 1 7 S. Robinson S. D. . . 31126 1 8 A. Thapa A. . . . 31126 1 9 A. Widi A. . . . 31126 1 10 A. Loukas A. . . . 31126 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31126 _Assembly.ID 1 _Assembly.Name 'Conotoxin Tx6.5' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 unit_1 1 $entity_1 A A yes . . . . . . 31126 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 2 2 SG . 1 . 1 CYS 10 10 SG . . . . . . . . . . . . 31126 1 2 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 31126 1 3 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . . . 31126 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31126 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NCPYCVVYCCPPAYCQASGC RPP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2495.939 _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 . ASN . 31126 1 2 . CYS . 31126 1 3 . PRO . 31126 1 4 . TYR . 31126 1 5 . CYS . 31126 1 6 . VAL . 31126 1 7 . VAL . 31126 1 8 . TYR . 31126 1 9 . CYS . 31126 1 10 . CYS . 31126 1 11 . PRO . 31126 1 12 . PRO . 31126 1 13 . ALA . 31126 1 14 . TYR . 31126 1 15 . CYS . 31126 1 16 . GLN . 31126 1 17 . ALA . 31126 1 18 . SER . 31126 1 19 . GLY . 31126 1 20 . CYS . 31126 1 21 . ARG . 31126 1 22 . PRO . 31126 1 23 . PRO . 31126 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 . ASN 1 1 31126 1 . CYS 2 2 31126 1 . PRO 3 3 31126 1 . TYR 4 4 31126 1 . CYS 5 5 31126 1 . VAL 6 6 31126 1 . VAL 7 7 31126 1 . TYR 8 8 31126 1 . CYS 9 9 31126 1 . CYS 10 10 31126 1 . PRO 11 11 31126 1 . PRO 12 12 31126 1 . ALA 13 13 31126 1 . TYR 14 14 31126 1 . CYS 15 15 31126 1 . GLN 16 16 31126 1 . ALA 17 17 31126 1 . SER 18 18 31126 1 . GLY 19 19 31126 1 . CYS 20 20 31126 1 . ARG 21 21 31126 1 . PRO 22 22 31126 1 . PRO 23 23 31126 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 31126 _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 . 6494 organism . 'Conus textile' 'cloth-of-gold cone' . . Eukaryota Metazoa Conus textile . . . . . . . . . . . . . 31126 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 31126 _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 . . . . . . . . . . . . . . . . . . 31126 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31126 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM TxVIIB, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 TxVIIB 'natural abundance' . . 1 $entity_1 . . 0.2 . . mM . . . . 31126 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 31126 _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 'ionic strength' 0 . M 31126 1 pH 4 . pH 31126 1 pressure 1 . atm 31126 1 temperature 290 . K 31126 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31126 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.98.15 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31126 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31126 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31126 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 3.98.15 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31126 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31126 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31126 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31126 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31126 3 'structure calculation' . 31126 3 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 31126 _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 31126 _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_1 Bruker AVANCE . 600 . . . 31126 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 31126 _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 COSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31126 1 2 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31126 1 3 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31126 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31126 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31126 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 31126 _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 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.251449530 . . . . . 31126 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 31126 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 31126 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 31126 _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 $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 COSY' . . . 31126 1 2 '2D TOCSY' . . . 31126 1 3 '2D NOESY' . . . 31126 1 4 '2D 1H-13C HSQC' . . . 31126 1 5 '2D 1H-15N HSQC' . . . 31126 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 ASN HA H 1 4.389 0.020 . 1 . . . . A 1 ASN HA . 31126 1 2 . 1 . 1 1 1 ASN HB2 H 1 2.894 0.020 . 2 . . . . A 1 ASN HB2 . 31126 1 3 . 1 . 1 1 1 ASN HB3 H 1 2.995 0.020 . 2 . . . . A 1 ASN HB3 . 31126 1 4 . 1 . 1 1 1 ASN HD21 H 1 7.629 0.020 . 2 . . . . A 1 ASN HD21 . 31126 1 5 . 1 . 1 1 1 ASN HD22 H 1 6.989 0.020 . 2 . . . . A 1 ASN HD22 . 31126 1 6 . 1 . 1 1 1 ASN CA C 13 52.261 0.400 . 1 . . . . A 1 ASN CA . 31126 1 7 . 1 . 1 1 1 ASN CB C 13 38.144 0.400 . 1 . . . . A 1 ASN CB . 31126 1 8 . 1 . 1 1 1 ASN ND2 N 15 112.025 0.400 . 1 . . . . A 1 ASN ND2 . 31126 1 9 . 1 . 1 2 2 CYS H H 1 8.728 0.020 . 1 . . . . A 2 CYS H . 31126 1 10 . 1 . 1 2 2 CYS HA H 1 4.820 0.020 . 1 . . . . A 2 CYS HA . 31126 1 11 . 1 . 1 2 2 CYS HB2 H 1 3.080 0.020 . 2 . . . . A 2 CYS HB2 . 31126 1 12 . 1 . 1 2 2 CYS HB3 H 1 2.448 0.020 . 2 . . . . A 2 CYS HB3 . 31126 1 13 . 1 . 1 2 2 CYS CB C 13 42.813 0.400 . 1 . . . . A 2 CYS CB . 31126 1 14 . 1 . 1 3 3 PRO HA H 1 4.436 0.020 . 1 . . . . A 3 PRO HA . 31126 1 15 . 1 . 1 3 3 PRO HB2 H 1 2.337 0.020 . 2 . . . . A 3 PRO HB2 . 31126 1 16 . 1 . 1 3 3 PRO HB3 H 1 2.020 0.020 . 2 . . . . A 3 PRO HB3 . 31126 1 17 . 1 . 1 3 3 PRO HG2 H 1 2.069 0.020 . 2 . . . . A 3 PRO HG2 . 31126 1 18 . 1 . 1 3 3 PRO HG3 H 1 2.261 0.020 . 2 . . . . A 3 PRO HG3 . 31126 1 19 . 1 . 1 3 3 PRO HD2 H 1 3.783 0.020 . 2 . . . . A 3 PRO HD2 . 31126 1 20 . 1 . 1 3 3 PRO HD3 H 1 3.926 0.020 . 2 . . . . A 3 PRO HD3 . 31126 1 21 . 1 . 1 3 3 PRO CA C 13 63.116 0.400 . 1 . . . . A 3 PRO CA . 31126 1 22 . 1 . 1 3 3 PRO CB C 13 32.821 0.400 . 1 . . . . A 3 PRO CB . 31126 1 23 . 1 . 1 3 3 PRO CG C 13 28.009 0.400 . 1 . . . . A 3 PRO CG . 31126 1 24 . 1 . 1 3 3 PRO CD C 13 50.394 0.400 . 1 . . . . A 3 PRO CD . 31126 1 25 . 1 . 1 4 4 TYR H H 1 8.631 0.020 . 1 . . . . A 4 TYR H . 31126 1 26 . 1 . 1 4 4 TYR HA H 1 4.649 0.020 . 1 . . . . A 4 TYR HA . 31126 1 27 . 1 . 1 4 4 TYR HB2 H 1 2.578 0.020 . 2 . . . . A 4 TYR HB2 . 31126 1 28 . 1 . 1 4 4 TYR HB3 H 1 2.871 0.020 . 2 . . . . A 4 TYR HB3 . 31126 1 29 . 1 . 1 4 4 TYR HD1 H 1 6.230 0.020 . 1 . . . . A 4 TYR HD1 . 31126 1 30 . 1 . 1 4 4 TYR HD2 H 1 6.230 0.020 . 1 . . . . A 4 TYR HD2 . 31126 1 31 . 1 . 1 4 4 TYR HE1 H 1 6.496 0.020 . 1 . . . . A 4 TYR HE1 . 31126 1 32 . 1 . 1 4 4 TYR HE2 H 1 6.496 0.020 . 1 . . . . A 4 TYR HE2 . 31126 1 33 . 1 . 1 4 4 TYR CA C 13 57.623 0.400 . 1 . . . . A 4 TYR CA . 31126 1 34 . 1 . 1 4 4 TYR CB C 13 40.513 0.400 . 1 . . . . A 4 TYR CB . 31126 1 35 . 1 . 1 4 4 TYR CD1 C 13 132.567 0.400 . 3 . . . . A 4 TYR CD1 . 31126 1 36 . 1 . 1 4 4 TYR CE1 C 13 118.074 0.400 . 3 . . . . A 4 TYR CE1 . 31126 1 37 . 1 . 1 4 4 TYR N N 15 121.326 0.400 . 1 . . . . A 4 TYR N . 31126 1 38 . 1 . 1 5 5 CYS H H 1 8.213 0.020 . 1 . . . . A 5 CYS H . 31126 1 39 . 1 . 1 5 5 CYS HA H 1 4.529 0.020 . 1 . . . . A 5 CYS HA . 31126 1 40 . 1 . 1 5 5 CYS HB2 H 1 2.905 0.020 . 2 . . . . A 5 CYS HB2 . 31126 1 41 . 1 . 1 5 5 CYS HB3 H 1 3.597 0.020 . 2 . . . . A 5 CYS HB3 . 31126 1 42 . 1 . 1 5 5 CYS CA C 13 55.325 0.400 . 1 . . . . A 5 CYS CA . 31126 1 43 . 1 . 1 5 5 CYS CB C 13 46.728 0.400 . 1 . . . . A 5 CYS CB . 31126 1 44 . 1 . 1 5 5 CYS N N 15 125.330 0.400 . 1 . . . . A 5 CYS N . 31126 1 45 . 1 . 1 6 6 VAL H H 1 7.953 0.020 . 1 . . . . A 6 VAL H . 31126 1 46 . 1 . 1 6 6 VAL HA H 1 2.928 0.020 . 1 . . . . A 6 VAL HA . 31126 1 47 . 1 . 1 6 6 VAL HB H 1 2.882 0.020 . 1 . . . . A 6 VAL HB . 31126 1 48 . 1 . 1 6 6 VAL HG11 H 1 0.914 0.020 . 2 . . . . A 6 VAL HG11 . 31126 1 49 . 1 . 1 6 6 VAL HG12 H 1 0.914 0.020 . 2 . . . . A 6 VAL HG12 . 31126 1 50 . 1 . 1 6 6 VAL HG13 H 1 0.914 0.020 . 2 . . . . A 6 VAL HG13 . 31126 1 51 . 1 . 1 6 6 VAL HG21 H 1 0.914 0.020 . 2 . . . . A 6 VAL HG21 . 31126 1 52 . 1 . 1 6 6 VAL HG22 H 1 0.914 0.020 . 2 . . . . A 6 VAL HG22 . 31126 1 53 . 1 . 1 6 6 VAL HG23 H 1 0.914 0.020 . 2 . . . . A 6 VAL HG23 . 31126 1 54 . 1 . 1 6 6 VAL CA C 13 70.127 0.400 . 1 . . . . A 6 VAL CA . 31126 1 55 . 1 . 1 6 6 VAL CB C 13 30.351 0.400 . 1 . . . . A 6 VAL CB . 31126 1 56 . 1 . 1 6 6 VAL CG1 C 13 21.785 0.400 . 2 . . . . A 6 VAL CG1 . 31126 1 57 . 1 . 1 6 6 VAL CG2 C 13 21.785 0.400 . 2 . . . . A 6 VAL CG2 . 31126 1 58 . 1 . 1 6 6 VAL N N 15 122.761 0.400 . 1 . . . . A 6 VAL N . 31126 1 59 . 1 . 1 7 7 VAL H H 1 7.638 0.020 . 1 . . . . A 7 VAL H . 31126 1 60 . 1 . 1 7 7 VAL HA H 1 4.295 0.020 . 1 . . . . A 7 VAL HA . 31126 1 61 . 1 . 1 7 7 VAL HB H 1 2.222 0.020 . 1 . . . . A 7 VAL HB . 31126 1 62 . 1 . 1 7 7 VAL HG11 H 1 0.595 0.020 . 2 . . . . A 7 VAL HG11 . 31126 1 63 . 1 . 1 7 7 VAL HG12 H 1 0.595 0.020 . 2 . . . . A 7 VAL HG12 . 31126 1 64 . 1 . 1 7 7 VAL HG13 H 1 0.595 0.020 . 2 . . . . A 7 VAL HG13 . 31126 1 65 . 1 . 1 7 7 VAL HG21 H 1 0.902 0.020 . 2 . . . . A 7 VAL HG21 . 31126 1 66 . 1 . 1 7 7 VAL HG22 H 1 0.902 0.020 . 2 . . . . A 7 VAL HG22 . 31126 1 67 . 1 . 1 7 7 VAL HG23 H 1 0.902 0.020 . 2 . . . . A 7 VAL HG23 . 31126 1 68 . 1 . 1 7 7 VAL CA C 13 59.045 0.400 . 1 . . . . A 7 VAL CA . 31126 1 69 . 1 . 1 7 7 VAL CB C 13 35.777 0.400 . 1 . . . . A 7 VAL CB . 31126 1 70 . 1 . 1 7 7 VAL CG1 C 13 17.912 0.400 . 2 . . . . A 7 VAL CG1 . 31126 1 71 . 1 . 1 7 7 VAL CG2 C 13 22.573 0.400 . 2 . . . . A 7 VAL CG2 . 31126 1 72 . 1 . 1 7 7 VAL N N 15 108.789 0.400 . 1 . . . . A 7 VAL N . 31126 1 73 . 1 . 1 8 8 TYR H H 1 8.472 0.020 . 1 . . . . A 8 TYR H . 31126 1 74 . 1 . 1 8 8 TYR HA H 1 4.349 0.020 . 1 . . . . A 8 TYR HA . 31126 1 75 . 1 . 1 8 8 TYR HB2 H 1 2.895 0.020 . 2 . . . . A 8 TYR HB2 . 31126 1 76 . 1 . 1 8 8 TYR HB3 H 1 2.895 0.020 . 2 . . . . A 8 TYR HB3 . 31126 1 77 . 1 . 1 8 8 TYR HD1 H 1 7.269 0.020 . 1 . . . . A 8 TYR HD1 . 31126 1 78 . 1 . 1 8 8 TYR HD2 H 1 7.269 0.020 . 1 . . . . A 8 TYR HD2 . 31126 1 79 . 1 . 1 8 8 TYR HE1 H 1 6.902 0.020 . 1 . . . . A 8 TYR HE1 . 31126 1 80 . 1 . 1 8 8 TYR HE2 H 1 6.902 0.020 . 1 . . . . A 8 TYR HE2 . 31126 1 81 . 1 . 1 8 8 TYR CA C 13 61.557 0.400 . 1 . . . . A 8 TYR CA . 31126 1 82 . 1 . 1 8 8 TYR CB C 13 40.541 0.400 . 1 . . . . A 8 TYR CB . 31126 1 83 . 1 . 1 8 8 TYR CD2 C 13 133.359 0.400 . 3 . . . . A 8 TYR CD2 . 31126 1 84 . 1 . 1 8 8 TYR CE2 C 13 118.975 0.400 . 3 . . . . A 8 TYR CE2 . 31126 1 85 . 1 . 1 8 8 TYR N N 15 121.206 0.400 . 1 . . . . A 8 TYR N . 31126 1 86 . 1 . 1 9 9 CYS H H 1 9.224 0.020 . 1 . . . . A 9 CYS H . 31126 1 87 . 1 . 1 9 9 CYS HA H 1 4.767 0.020 . 1 . . . . A 9 CYS HA . 31126 1 88 . 1 . 1 9 9 CYS HB2 H 1 3.188 0.020 . 2 . . . . A 9 CYS HB2 . 31126 1 89 . 1 . 1 9 9 CYS HB3 H 1 2.661 0.020 . 2 . . . . A 9 CYS HB3 . 31126 1 90 . 1 . 1 9 9 CYS CA C 13 54.347 0.400 . 1 . . . . A 9 CYS CA . 31126 1 91 . 1 . 1 9 9 CYS CB C 13 39.766 0.400 . 1 . . . . A 9 CYS CB . 31126 1 92 . 1 . 1 9 9 CYS N N 15 130.135 0.400 . 1 . . . . A 9 CYS N . 31126 1 93 . 1 . 1 10 10 CYS H H 1 9.122 0.020 . 1 . . . . A 10 CYS H . 31126 1 94 . 1 . 1 10 10 CYS HA H 1 5.082 0.020 . 1 . . . . A 10 CYS HA . 31126 1 95 . 1 . 1 10 10 CYS HB2 H 1 2.687 0.020 . 2 . . . . A 10 CYS HB2 . 31126 1 96 . 1 . 1 10 10 CYS HB3 H 1 3.218 0.020 . 2 . . . . A 10 CYS HB3 . 31126 1 97 . 1 . 1 10 10 CYS CA C 13 51.943 0.400 . 1 . . . . A 10 CYS CA . 31126 1 98 . 1 . 1 10 10 CYS CB C 13 39.748 0.400 . 1 . . . . A 10 CYS CB . 31126 1 99 . 1 . 1 10 10 CYS N N 15 132.234 0.400 . 1 . . . . A 10 CYS N . 31126 1 100 . 1 . 1 11 11 PRO HA H 1 4.772 0.020 . 1 . . . . A 11 PRO HA . 31126 1 101 . 1 . 1 11 11 PRO HB2 H 1 2.402 0.020 . 2 . . . . A 11 PRO HB2 . 31126 1 102 . 1 . 1 11 11 PRO HB3 H 1 1.828 0.020 . 2 . . . . A 11 PRO HB3 . 31126 1 103 . 1 . 1 11 11 PRO HG2 H 1 2.125 0.020 . 2 . . . . A 11 PRO HG2 . 31126 1 104 . 1 . 1 11 11 PRO HG3 H 1 2.204 0.020 . 2 . . . . A 11 PRO HG3 . 31126 1 105 . 1 . 1 11 11 PRO HD2 H 1 3.807 0.020 . 2 . . . . A 11 PRO HD2 . 31126 1 106 . 1 . 1 11 11 PRO HD3 H 1 4.002 0.020 . 2 . . . . A 11 PRO HD3 . 31126 1 107 . 1 . 1 11 11 PRO CB C 13 30.972 0.400 . 1 . . . . A 11 PRO CB . 31126 1 108 . 1 . 1 11 11 PRO CG C 13 28.033 0.400 . 1 . . . . A 11 PRO CG . 31126 1 109 . 1 . 1 11 11 PRO CD C 13 50.825 0.400 . 1 . . . . A 11 PRO CD . 31126 1 110 . 1 . 1 12 12 PRO HA H 1 4.463 0.020 . 1 . . . . A 12 PRO HA . 31126 1 111 . 1 . 1 12 12 PRO HB2 H 1 2.330 0.020 . 2 . . . . A 12 PRO HB2 . 31126 1 112 . 1 . 1 12 12 PRO HB3 H 1 2.330 0.020 . 2 . . . . A 12 PRO HB3 . 31126 1 113 . 1 . 1 12 12 PRO HG2 H 1 2.029 0.020 . 2 . . . . A 12 PRO HG2 . 31126 1 114 . 1 . 1 12 12 PRO HG3 H 1 1.710 0.020 . 2 . . . . A 12 PRO HG3 . 31126 1 115 . 1 . 1 12 12 PRO HD2 H 1 3.503 0.020 . 2 . . . . A 12 PRO HD2 . 31126 1 116 . 1 . 1 12 12 PRO HD3 H 1 3.564 0.020 . 2 . . . . A 12 PRO HD3 . 31126 1 117 . 1 . 1 12 12 PRO CA C 13 64.307 0.400 . 1 . . . . A 12 PRO CA . 31126 1 118 . 1 . 1 12 12 PRO CB C 13 31.184 0.400 . 1 . . . . A 12 PRO CB . 31126 1 119 . 1 . 1 12 12 PRO CG C 13 24.962 0.400 . 1 . . . . A 12 PRO CG . 31126 1 120 . 1 . 1 12 12 PRO CD C 13 50.008 0.400 . 1 . . . . A 12 PRO CD . 31126 1 121 . 1 . 1 13 13 ALA H H 1 8.228 0.020 . 1 . . . . A 13 ALA H . 31126 1 122 . 1 . 1 13 13 ALA HA H 1 4.475 0.020 . 1 . . . . A 13 ALA HA . 31126 1 123 . 1 . 1 13 13 ALA HB1 H 1 1.235 0.020 . 1 . . . . A 13 ALA HB1 . 31126 1 124 . 1 . 1 13 13 ALA HB2 H 1 1.235 0.020 . 1 . . . . A 13 ALA HB2 . 31126 1 125 . 1 . 1 13 13 ALA HB3 H 1 1.235 0.020 . 1 . . . . A 13 ALA HB3 . 31126 1 126 . 1 . 1 13 13 ALA CA C 13 52.965 0.400 . 1 . . . . A 13 ALA CA . 31126 1 127 . 1 . 1 13 13 ALA CB C 13 20.244 0.400 . 1 . . . . A 13 ALA CB . 31126 1 128 . 1 . 1 13 13 ALA N N 15 128.864 0.400 . 1 . . . . A 13 ALA N . 31126 1 129 . 1 . 1 14 14 TYR H H 1 8.140 0.020 . 1 . . . . A 14 TYR H . 31126 1 130 . 1 . 1 14 14 TYR HA H 1 4.771 0.020 . 1 . . . . A 14 TYR HA . 31126 1 131 . 1 . 1 14 14 TYR HB2 H 1 2.862 0.020 . 2 . . . . A 14 TYR HB2 . 31126 1 132 . 1 . 1 14 14 TYR HB3 H 1 2.986 0.020 . 2 . . . . A 14 TYR HB3 . 31126 1 133 . 1 . 1 14 14 TYR HD1 H 1 7.006 0.020 . 1 . . . . A 14 TYR HD1 . 31126 1 134 . 1 . 1 14 14 TYR HD2 H 1 7.006 0.020 . 1 . . . . A 14 TYR HD2 . 31126 1 135 . 1 . 1 14 14 TYR HE1 H 1 6.712 0.020 . 1 . . . . A 14 TYR HE1 . 31126 1 136 . 1 . 1 14 14 TYR HE2 H 1 6.712 0.020 . 1 . . . . A 14 TYR HE2 . 31126 1 137 . 1 . 1 14 14 TYR CA C 13 56.121 0.400 . 1 . . . . A 14 TYR CA . 31126 1 138 . 1 . 1 14 14 TYR CB C 13 41.227 0.400 . 1 . . . . A 14 TYR CB . 31126 1 139 . 1 . 1 14 14 TYR CD2 C 13 134.073 0.400 . 3 . . . . A 14 TYR CD2 . 31126 1 140 . 1 . 1 14 14 TYR CE2 C 13 117.699 0.400 . 3 . . . . A 14 TYR CE2 . 31126 1 141 . 1 . 1 14 14 TYR N N 15 115.561 0.400 . 1 . . . . A 14 TYR N . 31126 1 142 . 1 . 1 15 15 CYS H H 1 9.004 0.020 . 1 . . . . A 15 CYS H . 31126 1 143 . 1 . 1 15 15 CYS HA H 1 4.795 0.020 . 1 . . . . A 15 CYS HA . 31126 1 144 . 1 . 1 15 15 CYS HB2 H 1 2.831 0.020 . 2 . . . . A 15 CYS HB2 . 31126 1 145 . 1 . 1 15 15 CYS HB3 H 1 2.959 0.020 . 2 . . . . A 15 CYS HB3 . 31126 1 146 . 1 . 1 15 15 CYS CA C 13 54.557 0.400 . 1 . . . . A 15 CYS CA . 31126 1 147 . 1 . 1 15 15 CYS CB C 13 40.512 0.400 . 1 . . . . A 15 CYS CB . 31126 1 148 . 1 . 1 15 15 CYS N N 15 119.880 0.400 . 1 . . . . A 15 CYS N . 31126 1 149 . 1 . 1 16 16 GLN H H 1 8.582 0.020 . 1 . . . . A 16 GLN H . 31126 1 150 . 1 . 1 16 16 GLN HA H 1 4.742 0.020 . 1 . . . . A 16 GLN HA . 31126 1 151 . 1 . 1 16 16 GLN HB2 H 1 2.091 0.020 . 2 . . . . A 16 GLN HB2 . 31126 1 152 . 1 . 1 16 16 GLN HB3 H 1 2.091 0.020 . 2 . . . . A 16 GLN HB3 . 31126 1 153 . 1 . 1 16 16 GLN HG2 H 1 2.317 0.020 . 2 . . . . A 16 GLN HG2 . 31126 1 154 . 1 . 1 16 16 GLN HG3 H 1 2.434 0.020 . 2 . . . . A 16 GLN HG3 . 31126 1 155 . 1 . 1 16 16 GLN HE21 H 1 7.000 0.020 . 2 . . . . A 16 GLN HE21 . 31126 1 156 . 1 . 1 16 16 GLN HE22 H 1 7.429 0.020 . 2 . . . . A 16 GLN HE22 . 31126 1 157 . 1 . 1 16 16 GLN CB C 13 31.748 0.400 . 1 . . . . A 16 GLN CB . 31126 1 158 . 1 . 1 16 16 GLN CG C 13 34.244 0.400 . 1 . . . . A 16 GLN CG . 31126 1 159 . 1 . 1 16 16 GLN N N 15 122.618 0.400 . 1 . . . . A 16 GLN N . 31126 1 160 . 1 . 1 16 16 GLN NE2 N 15 112.817 0.400 . 1 . . . . A 16 GLN NE2 . 31126 1 161 . 1 . 1 17 17 ALA H H 1 9.080 0.020 . 1 . . . . A 17 ALA H . 31126 1 162 . 1 . 1 17 17 ALA HA H 1 4.092 0.020 . 1 . . . . A 17 ALA HA . 31126 1 163 . 1 . 1 17 17 ALA HB1 H 1 1.471 0.020 . 1 . . . . A 17 ALA HB1 . 31126 1 164 . 1 . 1 17 17 ALA HB2 H 1 1.471 0.020 . 1 . . . . A 17 ALA HB2 . 31126 1 165 . 1 . 1 17 17 ALA HB3 H 1 1.471 0.020 . 1 . . . . A 17 ALA HB3 . 31126 1 166 . 1 . 1 17 17 ALA CA C 13 56.047 0.400 . 1 . . . . A 17 ALA CA . 31126 1 167 . 1 . 1 17 17 ALA CB C 13 17.900 0.400 . 1 . . . . A 17 ALA CB . 31126 1 168 . 1 . 1 17 17 ALA N N 15 126.148 0.400 . 1 . . . . A 17 ALA N . 31126 1 169 . 1 . 1 18 18 SER H H 1 7.956 0.020 . 1 . . . . A 18 SER H . 31126 1 170 . 1 . 1 18 18 SER HA H 1 4.325 0.020 . 1 . . . . A 18 SER HA . 31126 1 171 . 1 . 1 18 18 SER HB2 H 1 3.828 0.020 . 2 . . . . A 18 SER HB2 . 31126 1 172 . 1 . 1 18 18 SER HB3 H 1 4.067 0.020 . 2 . . . . A 18 SER HB3 . 31126 1 173 . 1 . 1 18 18 SER CA C 13 58.447 0.400 . 1 . . . . A 18 SER CA . 31126 1 174 . 1 . 1 18 18 SER CB C 13 63.182 0.400 . 1 . . . . A 18 SER CB . 31126 1 175 . 1 . 1 18 18 SER N N 15 107.195 0.400 . 1 . . . . A 18 SER N . 31126 1 176 . 1 . 1 19 19 GLY H H 1 7.729 0.020 . 1 . . . . A 19 GLY H . 31126 1 177 . 1 . 1 19 19 GLY HA2 H 1 3.640 0.020 . 2 . . . . A 19 GLY HA2 . 31126 1 178 . 1 . 1 19 19 GLY HA3 H 1 4.365 0.020 . 2 . . . . A 19 GLY HA3 . 31126 1 179 . 1 . 1 19 19 GLY CA C 13 44.272 0.400 . 1 . . . . A 19 GLY CA . 31126 1 180 . 1 . 1 19 19 GLY N N 15 110.248 0.400 . 1 . . . . A 19 GLY N . 31126 1 181 . 1 . 1 20 20 CYS H H 1 8.081 0.020 . 1 . . . . A 20 CYS H . 31126 1 182 . 1 . 1 20 20 CYS HA H 1 4.667 0.020 . 1 . . . . A 20 CYS HA . 31126 1 183 . 1 . 1 20 20 CYS HB2 H 1 2.589 0.020 . 2 . . . . A 20 CYS HB2 . 31126 1 184 . 1 . 1 20 20 CYS HB3 H 1 2.987 0.020 . 2 . . . . A 20 CYS HB3 . 31126 1 185 . 1 . 1 20 20 CYS CA C 13 56.021 0.400 . 1 . . . . A 20 CYS CA . 31126 1 186 . 1 . 1 20 20 CYS CB C 13 37.433 0.400 . 1 . . . . A 20 CYS CB . 31126 1 187 . 1 . 1 20 20 CYS N N 15 121.312 0.400 . 1 . . . . A 20 CYS N . 31126 1 188 . 1 . 1 21 21 ARG H H 1 9.125 0.020 . 1 . . . . A 21 ARG H . 31126 1 189 . 1 . 1 21 21 ARG HA H 1 4.853 0.020 . 1 . . . . A 21 ARG HA . 31126 1 190 . 1 . 1 21 21 ARG HB2 H 1 1.401 0.020 . 2 . . . . A 21 ARG HB2 . 31126 1 191 . 1 . 1 21 21 ARG HB3 H 1 1.694 0.020 . 2 . . . . A 21 ARG HB3 . 31126 1 192 . 1 . 1 21 21 ARG HG2 H 1 1.344 0.020 . 2 . . . . A 21 ARG HG2 . 31126 1 193 . 1 . 1 21 21 ARG HG3 H 1 1.460 0.020 . 2 . . . . A 21 ARG HG3 . 31126 1 194 . 1 . 1 21 21 ARG HD2 H 1 2.963 0.020 . 2 . . . . A 21 ARG HD2 . 31126 1 195 . 1 . 1 21 21 ARG HD3 H 1 2.963 0.020 . 2 . . . . A 21 ARG HD3 . 31126 1 196 . 1 . 1 21 21 ARG CB C 13 31.093 0.400 . 1 . . . . A 21 ARG CB . 31126 1 197 . 1 . 1 21 21 ARG CG C 13 25.670 0.400 . 1 . . . . A 21 ARG CG . 31126 1 198 . 1 . 1 21 21 ARG CD C 13 42.859 0.400 . 1 . . . . A 21 ARG CD . 31126 1 199 . 1 . 1 21 21 ARG N N 15 126.229 0.400 . 1 . . . . A 21 ARG N . 31126 1 200 . 1 . 1 22 22 PRO HA H 1 4.680 0.020 . 1 . . . . A 22 PRO HA . 31126 1 201 . 1 . 1 22 22 PRO HB2 H 1 2.323 0.020 . 2 . . . . A 22 PRO HB2 . 31126 1 202 . 1 . 1 22 22 PRO HB3 H 1 2.323 0.020 . 2 . . . . A 22 PRO HB3 . 31126 1 203 . 1 . 1 22 22 PRO HG2 H 1 2.025 0.020 . 2 . . . . A 22 PRO HG2 . 31126 1 204 . 1 . 1 22 22 PRO HG3 H 1 1.973 0.020 . 2 . . . . A 22 PRO HG3 . 31126 1 205 . 1 . 1 22 22 PRO HD2 H 1 3.814 0.020 . 2 . . . . A 22 PRO HD2 . 31126 1 206 . 1 . 1 22 22 PRO HD3 H 1 3.620 0.020 . 2 . . . . A 22 PRO HD3 . 31126 1 207 . 1 . 1 22 22 PRO CA C 13 61.207 0.400 . 1 . . . . A 22 PRO CA . 31126 1 208 . 1 . 1 22 22 PRO CB C 13 32.005 0.400 . 1 . . . . A 22 PRO CB . 31126 1 209 . 1 . 1 22 22 PRO CG C 13 26.856 0.400 . 1 . . . . A 22 PRO CG . 31126 1 210 . 1 . 1 22 22 PRO CD C 13 50.637 0.400 . 1 . . . . A 22 PRO CD . 31126 1 211 . 1 . 1 23 23 PRO HA H 1 4.324 0.020 . 1 . . . . A 23 PRO HA . 31126 1 212 . 1 . 1 23 23 PRO HB2 H 1 2.245 0.020 . 2 . . . . A 23 PRO HB2 . 31126 1 213 . 1 . 1 23 23 PRO HB3 H 1 2.245 0.020 . 2 . . . . A 23 PRO HB3 . 31126 1 214 . 1 . 1 23 23 PRO HG2 H 1 2.053 0.020 . 2 . . . . A 23 PRO HG2 . 31126 1 215 . 1 . 1 23 23 PRO HG3 H 1 1.956 0.020 . 2 . . . . A 23 PRO HG3 . 31126 1 216 . 1 . 1 23 23 PRO HD2 H 1 3.464 0.020 . 2 . . . . A 23 PRO HD2 . 31126 1 217 . 1 . 1 23 23 PRO HD3 H 1 3.691 0.020 . 2 . . . . A 23 PRO HD3 . 31126 1 218 . 1 . 1 23 23 PRO CA C 13 64.750 0.400 . 1 . . . . A 23 PRO CA . 31126 1 219 . 1 . 1 23 23 PRO CB C 13 31.937 0.400 . 1 . . . . A 23 PRO CB . 31126 1 220 . 1 . 1 23 23 PRO CG C 13 27.323 0.400 . 1 . . . . A 23 PRO CG . 31126 1 221 . 1 . 1 23 23 PRO CD C 13 49.841 0.400 . 1 . . . . A 23 PRO CD . 31126 1 stop_ save_