data_34775 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34775 _Entry.Title ; Solution structure of Metridium senile toxin Ms13-1 with the unique fold ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-06 _Entry.Accession_date 2022-12-06 _Entry.Last_release_date 2023-01-05 _Entry.Original_release_date 2023-01-05 _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 K. Mineev K. S. . . 34775 2 A. Arseniev A. S. . . 34775 3 Y. Andreev Y. A. . . 34775 4 D. Osmakov D. I. . . 34775 5 T. Khasanov T. A. . . 34775 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Toxin . 34775 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34775 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 100 34775 '15N chemical shifts' 38 34775 '1H chemical shifts' 254 34775 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 . . 2023-12-12 . original BMRB . 34775 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8BVC 'BMRB Entry Tracking System' 34775 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34775 _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 ; Solution structure of Metridium senile toxin Ms13-1 with the unique fold ; _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 K. Mineev K. S. . . 34775 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34775 _Assembly.ID 1 _Assembly.Name Ms13-1 _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 . . . . . . 34775 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 41 41 SG . . . . . . . . . . . . 34775 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 34775 1 3 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 34775 1 4 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 34775 1 5 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 34775 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34775 _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 ; CTCECHSPSDGVCECTYDPD GKPPITKTFRLHKDQPCTCT CG ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4584.194 _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 . 34775 1 2 . THR . 34775 1 3 . CYS . 34775 1 4 . GLU . 34775 1 5 . CYS . 34775 1 6 . HIS . 34775 1 7 . SER . 34775 1 8 . PRO . 34775 1 9 . SER . 34775 1 10 . ASP . 34775 1 11 . GLY . 34775 1 12 . VAL . 34775 1 13 . CYS . 34775 1 14 . GLU . 34775 1 15 . CYS . 34775 1 16 . THR . 34775 1 17 . TYR . 34775 1 18 . ASP . 34775 1 19 . PRO . 34775 1 20 . ASP . 34775 1 21 . GLY . 34775 1 22 . LYS . 34775 1 23 . PRO . 34775 1 24 . PRO . 34775 1 25 . ILE . 34775 1 26 . THR . 34775 1 27 . LYS . 34775 1 28 . THR . 34775 1 29 . PHE . 34775 1 30 . ARG . 34775 1 31 . LEU . 34775 1 32 . HIS . 34775 1 33 . LYS . 34775 1 34 . ASP . 34775 1 35 . GLN . 34775 1 36 . PRO . 34775 1 37 . CYS . 34775 1 38 . THR . 34775 1 39 . CYS . 34775 1 40 . THR . 34775 1 41 . CYS . 34775 1 42 . GLY . 34775 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 34775 1 . THR 2 2 34775 1 . CYS 3 3 34775 1 . GLU 4 4 34775 1 . CYS 5 5 34775 1 . HIS 6 6 34775 1 . SER 7 7 34775 1 . PRO 8 8 34775 1 . SER 9 9 34775 1 . ASP 10 10 34775 1 . GLY 11 11 34775 1 . VAL 12 12 34775 1 . CYS 13 13 34775 1 . GLU 14 14 34775 1 . CYS 15 15 34775 1 . THR 16 16 34775 1 . TYR 17 17 34775 1 . ASP 18 18 34775 1 . PRO 19 19 34775 1 . ASP 20 20 34775 1 . GLY 21 21 34775 1 . LYS 22 22 34775 1 . PRO 23 23 34775 1 . PRO 24 24 34775 1 . ILE 25 25 34775 1 . THR 26 26 34775 1 . LYS 27 27 34775 1 . THR 28 28 34775 1 . PHE 29 29 34775 1 . ARG 30 30 34775 1 . LEU 31 31 34775 1 . HIS 32 32 34775 1 . LYS 33 33 34775 1 . ASP 34 34 34775 1 . GLN 35 35 34775 1 . PRO 36 36 34775 1 . CYS 37 37 34775 1 . THR 38 38 34775 1 . CYS 39 39 34775 1 . THR 40 40 34775 1 . CYS 41 41 34775 1 . GLY 42 42 34775 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 34775 _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 . 6116 organism . 'Metridium senile' 'brown sea anemone' . . Eukaryota Metazoa Metridium senile . . . . . . . . . . . . . 34775 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 34775 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34775 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34775 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM [U-100% 15N] Ms13-1, 20 mM sodium chloride, 0.01 % w/w sodium azide, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Ms13-1 '[U-100% 15N]' 1 $assembly 1 $entity_1 . . 0.8 . . mM . . . . 34775 1 2 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 34775 1 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . '% w/w' . . . . 34775 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 34775 _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' 20 . mM 34775 1 pH 5.4 . pH 34775 1 pressure 1 . atm 34775 1 temperature 303 . K 34775 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34775 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34775 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34775 1 'structure calculation' . 34775 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34775 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34775 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34775 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34775 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34775 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34775 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34775 _Software.ID 4 _Software.Type . _Software.Name qMDD _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Orekhov, Mayzel' . . 34775 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34775 4 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 34775 _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 700 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 34775 _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 . 700 . . . 34775 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 34775 _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-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34775 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34775 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34775 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34775 1 5 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34775 1 6 '3D HNHB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34775 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 34775 _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 TSP 'methyl carbons' . . . . ppm 0.000 internal direct 0.251449530 . . . . . 34775 1 H 1 TSP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34775 1 N 15 TSP 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34775 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 34775 _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 1H-1H NOESY' . . . 34775 1 2 '2D 1H-1H TOCSY' . . . 34775 1 3 '3D 1H-15N NOESY' . . . 34775 1 4 '3D 1H-15N TOCSY' . . . 34775 1 5 '3D HNHA' . . . 34775 1 6 '3D HNHB' . . . 34775 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 4.576 0.020 . 1 . . . . A 1 CYS HA . 34775 1 2 . 1 . 1 1 1 CYS HB2 H 1 3.534 0.020 . 1 . . . . A 1 CYS HB2 . 34775 1 3 . 1 . 1 1 1 CYS HB3 H 1 3.232 0.020 . 1 . . . . A 1 CYS HB3 . 34775 1 4 . 1 . 1 1 1 CYS CB C 13 41.002 0.400 . 1 . . . . A 1 CYS CB . 34775 1 5 . 1 . 1 2 2 THR H H 1 8.115 0.020 . 1 . . . . A 2 THR H . 34775 1 6 . 1 . 1 2 2 THR HA H 1 4.675 0.020 . 1 . . . . A 2 THR HA . 34775 1 7 . 1 . 1 2 2 THR HB H 1 4.269 0.020 . 1 . . . . A 2 THR HB . 34775 1 8 . 1 . 1 2 2 THR HG21 H 1 1.258 0.020 . 1 . . . . A 2 THR HG21 . 34775 1 9 . 1 . 1 2 2 THR HG22 H 1 1.258 0.020 . 1 . . . . A 2 THR HG22 . 34775 1 10 . 1 . 1 2 2 THR HG23 H 1 1.258 0.020 . 1 . . . . A 2 THR HG23 . 34775 1 11 . 1 . 1 2 2 THR CG2 C 13 21.786 0.400 . 1 . . . . A 2 THR CG2 . 34775 1 12 . 1 . 1 2 2 THR N N 15 119.355 0.400 . 1 . . . . A 2 THR N . 34775 1 13 . 1 . 1 3 3 CYS H H 1 8.605 0.020 . 1 . . . . A 3 CYS H . 34775 1 14 . 1 . 1 3 3 CYS HA H 1 5.391 0.020 . 1 . . . . A 3 CYS HA . 34775 1 15 . 1 . 1 3 3 CYS HB2 H 1 2.384 0.020 . 1 . . . . A 3 CYS HB2 . 34775 1 16 . 1 . 1 3 3 CYS HB3 H 1 3.117 0.020 . 1 . . . . A 3 CYS HB3 . 34775 1 17 . 1 . 1 3 3 CYS CA C 13 55.790 0.400 . 1 . . . . A 3 CYS CA . 34775 1 18 . 1 . 1 3 3 CYS CB C 13 50.093 0.400 . 1 . . . . A 3 CYS CB . 34775 1 19 . 1 . 1 3 3 CYS N N 15 119.321 0.400 . 1 . . . . A 3 CYS N . 34775 1 20 . 1 . 1 4 4 GLU H H 1 8.588 0.020 . 1 . . . . A 4 GLU H . 34775 1 21 . 1 . 1 4 4 GLU HA H 1 4.658 0.020 . 1 . . . . A 4 GLU HA . 34775 1 22 . 1 . 1 4 4 GLU HB2 H 1 2.061 0.020 . 2 . . . . A 4 GLU HB2 . 34775 1 23 . 1 . 1 4 4 GLU HB3 H 1 2.061 0.020 . 2 . . . . A 4 GLU HB3 . 34775 1 24 . 1 . 1 4 4 GLU HG2 H 1 2.254 0.020 . 2 . . . . A 4 GLU HG2 . 34775 1 25 . 1 . 1 4 4 GLU HG3 H 1 2.254 0.020 . 2 . . . . A 4 GLU HG3 . 34775 1 26 . 1 . 1 4 4 GLU CG C 13 34.867 0.400 . 1 . . . . A 4 GLU CG . 34775 1 27 . 1 . 1 4 4 GLU N N 15 121.726 0.400 . 1 . . . . A 4 GLU N . 34775 1 28 . 1 . 1 5 5 CYS H H 1 8.870 0.020 . 1 . . . . A 5 CYS H . 34775 1 29 . 1 . 1 5 5 CYS HA H 1 5.834 0.020 . 1 . . . . A 5 CYS HA . 34775 1 30 . 1 . 1 5 5 CYS HB2 H 1 2.737 0.020 . 1 . . . . A 5 CYS HB2 . 34775 1 31 . 1 . 1 5 5 CYS HB3 H 1 3.054 0.020 . 1 . . . . A 5 CYS HB3 . 34775 1 32 . 1 . 1 5 5 CYS CA C 13 55.644 0.400 . 1 . . . . A 5 CYS CA . 34775 1 33 . 1 . 1 5 5 CYS CB C 13 48.745 0.400 . 1 . . . . A 5 CYS CB . 34775 1 34 . 1 . 1 5 5 CYS N N 15 120.429 0.400 . 1 . . . . A 5 CYS N . 34775 1 35 . 1 . 1 6 6 HIS H H 1 9.060 0.020 . 1 . . . . A 6 HIS H . 34775 1 36 . 1 . 1 6 6 HIS HA H 1 4.813 0.020 . 1 . . . . A 6 HIS HA . 34775 1 37 . 1 . 1 6 6 HIS HB2 H 1 3.329 0.020 . 2 . . . . A 6 HIS HB2 . 34775 1 38 . 1 . 1 6 6 HIS HB3 H 1 3.200 0.020 . 2 . . . . A 6 HIS HB3 . 34775 1 39 . 1 . 1 6 6 HIS HD2 H 1 7.058 0.020 . 1 . . . . A 6 HIS HD2 . 34775 1 40 . 1 . 1 6 6 HIS HE1 H 1 8.509 0.020 . 1 . . . . A 6 HIS HE1 . 34775 1 41 . 1 . 1 6 6 HIS CB C 13 31.298 0.400 . 1 . . . . A 6 HIS CB . 34775 1 42 . 1 . 1 6 6 HIS CD2 C 13 119.647 0.400 . 1 . . . . A 6 HIS CD2 . 34775 1 43 . 1 . 1 6 6 HIS CE1 C 13 136.699 0.400 . 1 . . . . A 6 HIS CE1 . 34775 1 44 . 1 . 1 6 6 HIS N N 15 116.048 0.400 . 1 . . . . A 6 HIS N . 34775 1 45 . 1 . 1 7 7 SER H H 1 9.065 0.020 . 1 . . . . A 7 SER H . 34775 1 46 . 1 . 1 7 7 SER HA H 1 5.640 0.020 . 1 . . . . A 7 SER HA . 34775 1 47 . 1 . 1 7 7 SER HB2 H 1 3.897 0.020 . 2 . . . . A 7 SER HB2 . 34775 1 48 . 1 . 1 7 7 SER HB3 H 1 3.772 0.020 . 2 . . . . A 7 SER HB3 . 34775 1 49 . 1 . 1 7 7 SER CB C 13 63.998 0.400 . 1 . . . . A 7 SER CB . 34775 1 50 . 1 . 1 7 7 SER N N 15 116.637 0.400 . 1 . . . . A 7 SER N . 34775 1 51 . 1 . 1 8 8 PRO HA H 1 4.516 0.020 . 1 . . . . A 8 PRO HA . 34775 1 52 . 1 . 1 8 8 PRO HB2 H 1 2.037 0.020 . 1 . . . . A 8 PRO HB2 . 34775 1 53 . 1 . 1 8 8 PRO HB3 H 1 2.265 0.020 . 1 . . . . A 8 PRO HB3 . 34775 1 54 . 1 . 1 8 8 PRO HG2 H 1 1.873 0.020 . 2 . . . . A 8 PRO HG2 . 34775 1 55 . 1 . 1 8 8 PRO HG3 H 1 1.873 0.020 . 2 . . . . A 8 PRO HG3 . 34775 1 56 . 1 . 1 8 8 PRO HD2 H 1 3.786 0.020 . 1 . . . . A 8 PRO HD2 . 34775 1 57 . 1 . 1 8 8 PRO HD3 H 1 3.511 0.020 . 1 . . . . A 8 PRO HD3 . 34775 1 58 . 1 . 1 8 8 PRO CB C 13 32.618 0.400 . 1 . . . . A 8 PRO CB . 34775 1 59 . 1 . 1 8 8 PRO CG C 13 26.499 0.400 . 1 . . . . A 8 PRO CG . 34775 1 60 . 1 . 1 8 8 PRO CD C 13 50.934 0.400 . 1 . . . . A 8 PRO CD . 34775 1 61 . 1 . 1 9 9 SER H H 1 7.239 0.020 . 1 . . . . A 9 SER H . 34775 1 62 . 1 . 1 9 9 SER HA H 1 4.385 0.020 . 1 . . . . A 9 SER HA . 34775 1 63 . 1 . 1 9 9 SER HB2 H 1 3.786 0.020 . 2 . . . . A 9 SER HB2 . 34775 1 64 . 1 . 1 9 9 SER HB3 H 1 3.786 0.020 . 2 . . . . A 9 SER HB3 . 34775 1 65 . 1 . 1 9 9 SER CB C 13 63.970 0.400 . 1 . . . . A 9 SER CB . 34775 1 66 . 1 . 1 9 9 SER N N 15 109.845 0.400 . 1 . . . . A 9 SER N . 34775 1 67 . 1 . 1 10 10 ASP H H 1 8.421 0.020 . 1 . . . . A 10 ASP H . 34775 1 68 . 1 . 1 10 10 ASP HA H 1 4.332 0.020 . 1 . . . . A 10 ASP HA . 34775 1 69 . 1 . 1 10 10 ASP HB2 H 1 2.618 0.020 . 2 . . . . A 10 ASP HB2 . 34775 1 70 . 1 . 1 10 10 ASP HB3 H 1 2.618 0.020 . 2 . . . . A 10 ASP HB3 . 34775 1 71 . 1 . 1 10 10 ASP CA C 13 56.490 0.400 . 1 . . . . A 10 ASP CA . 34775 1 72 . 1 . 1 10 10 ASP CB C 13 41.102 0.400 . 1 . . . . A 10 ASP CB . 34775 1 73 . 1 . 1 10 10 ASP N N 15 120.193 0.400 . 1 . . . . A 10 ASP N . 34775 1 74 . 1 . 1 11 11 GLY H H 1 9.042 0.020 . 1 . . . . A 11 GLY H . 34775 1 75 . 1 . 1 11 11 GLY HA2 H 1 3.750 0.020 . 1 . . . . A 11 GLY HA2 . 34775 1 76 . 1 . 1 11 11 GLY HA3 H 1 4.201 0.020 . 1 . . . . A 11 GLY HA3 . 34775 1 77 . 1 . 1 11 11 GLY CA C 13 45.926 0.400 . 1 . . . . A 11 GLY CA . 34775 1 78 . 1 . 1 11 11 GLY N N 15 112.550 0.400 . 1 . . . . A 11 GLY N . 34775 1 79 . 1 . 1 12 12 VAL H H 1 8.060 0.020 . 1 . . . . A 12 VAL H . 34775 1 80 . 1 . 1 12 12 VAL HA H 1 4.372 0.020 . 1 . . . . A 12 VAL HA . 34775 1 81 . 1 . 1 12 12 VAL HB H 1 1.775 0.020 . 1 . . . . A 12 VAL HB . 34775 1 82 . 1 . 1 12 12 VAL HG11 H 1 0.743 0.020 . 2 . . . . A 12 VAL HG11 . 34775 1 83 . 1 . 1 12 12 VAL HG12 H 1 0.743 0.020 . 2 . . . . A 12 VAL HG12 . 34775 1 84 . 1 . 1 12 12 VAL HG13 H 1 0.743 0.020 . 2 . . . . A 12 VAL HG13 . 34775 1 85 . 1 . 1 12 12 VAL HG21 H 1 0.718 0.020 . 2 . . . . A 12 VAL HG21 . 34775 1 86 . 1 . 1 12 12 VAL HG22 H 1 0.718 0.020 . 2 . . . . A 12 VAL HG22 . 34775 1 87 . 1 . 1 12 12 VAL HG23 H 1 0.718 0.020 . 2 . . . . A 12 VAL HG23 . 34775 1 88 . 1 . 1 12 12 VAL CB C 13 34.340 0.400 . 1 . . . . A 12 VAL CB . 34775 1 89 . 1 . 1 12 12 VAL CG1 C 13 21.591 0.400 . 2 . . . . A 12 VAL CG1 . 34775 1 90 . 1 . 1 12 12 VAL CG2 C 13 21.696 0.400 . 2 . . . . A 12 VAL CG2 . 34775 1 91 . 1 . 1 12 12 VAL N N 15 121.294 0.400 . 1 . . . . A 12 VAL N . 34775 1 92 . 1 . 1 13 13 CYS H H 1 8.887 0.020 . 1 . . . . A 13 CYS H . 34775 1 93 . 1 . 1 13 13 CYS HA H 1 4.840 0.020 . 1 . . . . A 13 CYS HA . 34775 1 94 . 1 . 1 13 13 CYS HB2 H 1 2.081 0.020 . 1 . . . . A 13 CYS HB2 . 34775 1 95 . 1 . 1 13 13 CYS HB3 H 1 1.501 0.020 . 1 . . . . A 13 CYS HB3 . 34775 1 96 . 1 . 1 13 13 CYS CB C 13 40.790 0.400 . 1 . . . . A 13 CYS CB . 34775 1 97 . 1 . 1 13 13 CYS N N 15 127.149 0.400 . 1 . . . . A 13 CYS N . 34775 1 98 . 1 . 1 14 14 GLU H H 1 8.749 0.020 . 1 . . . . A 14 GLU H . 34775 1 99 . 1 . 1 14 14 GLU HA H 1 5.223 0.020 . 1 . . . . A 14 GLU HA . 34775 1 100 . 1 . 1 14 14 GLU HB2 H 1 1.594 0.020 . 2 . . . . A 14 GLU HB2 . 34775 1 101 . 1 . 1 14 14 GLU HB3 H 1 1.594 0.020 . 2 . . . . A 14 GLU HB3 . 34775 1 102 . 1 . 1 14 14 GLU HG2 H 1 1.936 0.020 . 2 . . . . A 14 GLU HG2 . 34775 1 103 . 1 . 1 14 14 GLU HG3 H 1 2.072 0.020 . 2 . . . . A 14 GLU HG3 . 34775 1 104 . 1 . 1 14 14 GLU CA C 13 54.690 0.400 . 1 . . . . A 14 GLU CA . 34775 1 105 . 1 . 1 14 14 GLU CB C 13 33.181 0.400 . 1 . . . . A 14 GLU CB . 34775 1 106 . 1 . 1 14 14 GLU CG C 13 36.548 0.400 . 1 . . . . A 14 GLU CG . 34775 1 107 . 1 . 1 14 14 GLU N N 15 129.201 0.400 . 1 . . . . A 14 GLU N . 34775 1 108 . 1 . 1 15 15 CYS H H 1 9.292 0.020 . 1 . . . . A 15 CYS H . 34775 1 109 . 1 . 1 15 15 CYS HA H 1 5.646 0.020 . 1 . . . . A 15 CYS HA . 34775 1 110 . 1 . 1 15 15 CYS HB2 H 1 2.966 0.020 . 1 . . . . A 15 CYS HB2 . 34775 1 111 . 1 . 1 15 15 CYS HB3 H 1 2.521 0.020 . 1 . . . . A 15 CYS HB3 . 34775 1 112 . 1 . 1 15 15 CYS CB C 13 48.440 0.400 . 1 . . . . A 15 CYS CB . 34775 1 113 . 1 . 1 15 15 CYS N N 15 123.630 0.400 . 1 . . . . A 15 CYS N . 34775 1 114 . 1 . 1 16 16 THR H H 1 9.218 0.020 . 1 . . . . A 16 THR H . 34775 1 115 . 1 . 1 16 16 THR HA H 1 5.324 0.020 . 1 . . . . A 16 THR HA . 34775 1 116 . 1 . 1 16 16 THR HB H 1 3.952 0.020 . 1 . . . . A 16 THR HB . 34775 1 117 . 1 . 1 16 16 THR HG21 H 1 1.186 0.020 . 1 . . . . A 16 THR HG21 . 34775 1 118 . 1 . 1 16 16 THR HG22 H 1 1.186 0.020 . 1 . . . . A 16 THR HG22 . 34775 1 119 . 1 . 1 16 16 THR HG23 H 1 1.186 0.020 . 1 . . . . A 16 THR HG23 . 34775 1 120 . 1 . 1 16 16 THR CA C 13 61.641 0.400 . 1 . . . . A 16 THR CA . 34775 1 121 . 1 . 1 16 16 THR CB C 13 71.011 0.400 . 1 . . . . A 16 THR CB . 34775 1 122 . 1 . 1 16 16 THR CG2 C 13 21.713 0.400 . 1 . . . . A 16 THR CG2 . 34775 1 123 . 1 . 1 16 16 THR N N 15 119.478 0.400 . 1 . . . . A 16 THR N . 34775 1 124 . 1 . 1 17 17 TYR H H 1 9.563 0.020 . 1 . . . . A 17 TYR H . 34775 1 125 . 1 . 1 17 17 TYR HA H 1 4.766 0.020 . 1 . . . . A 17 TYR HA . 34775 1 126 . 1 . 1 17 17 TYR HB2 H 1 3.031 0.020 . 1 . . . . A 17 TYR HB2 . 34775 1 127 . 1 . 1 17 17 TYR HB3 H 1 2.881 0.020 . 1 . . . . A 17 TYR HB3 . 34775 1 128 . 1 . 1 17 17 TYR HD1 H 1 7.090 0.020 . 1 . . . . A 17 TYR HD1 . 34775 1 129 . 1 . 1 17 17 TYR HD2 H 1 7.090 0.020 . 1 . . . . A 17 TYR HD2 . 34775 1 130 . 1 . 1 17 17 TYR HE1 H 1 6.796 0.020 . 1 . . . . A 17 TYR HE1 . 34775 1 131 . 1 . 1 17 17 TYR HE2 H 1 6.796 0.020 . 1 . . . . A 17 TYR HE2 . 34775 1 132 . 1 . 1 17 17 TYR CB C 13 40.928 0.400 . 1 . . . . A 17 TYR CB . 34775 1 133 . 1 . 1 17 17 TYR CD1 C 13 133.663 0.400 . 3 . . . . A 17 TYR CD1 . 34775 1 134 . 1 . 1 17 17 TYR CE1 C 13 117.921 0.400 . 3 . . . . A 17 TYR CE1 . 34775 1 135 . 1 . 1 17 17 TYR N N 15 125.663 0.400 . 1 . . . . A 17 TYR N . 34775 1 136 . 1 . 1 18 18 ASP H H 1 8.863 0.020 . 1 . . . . A 18 ASP H . 34775 1 137 . 1 . 1 18 18 ASP HA H 1 5.323 0.020 . 1 . . . . A 18 ASP HA . 34775 1 138 . 1 . 1 18 18 ASP HB2 H 1 2.770 0.020 . 2 . . . . A 18 ASP HB2 . 34775 1 139 . 1 . 1 18 18 ASP HB3 H 1 2.703 0.020 . 2 . . . . A 18 ASP HB3 . 34775 1 140 . 1 . 1 18 18 ASP CA C 13 50.851 0.400 . 1 . . . . A 18 ASP CA . 34775 1 141 . 1 . 1 18 18 ASP CB C 13 39.846 0.400 . 1 . . . . A 18 ASP CB . 34775 1 142 . 1 . 1 18 18 ASP N N 15 121.223 0.400 . 1 . . . . A 18 ASP N . 34775 1 143 . 1 . 1 19 19 PRO HA H 1 4.419 0.020 . 1 . . . . A 19 PRO HA . 34775 1 144 . 1 . 1 19 19 PRO HB2 H 1 1.777 0.020 . 1 . . . . A 19 PRO HB2 . 34775 1 145 . 1 . 1 19 19 PRO HB3 H 1 2.310 0.020 . 1 . . . . A 19 PRO HB3 . 34775 1 146 . 1 . 1 19 19 PRO HG2 H 1 1.890 0.020 . 2 . . . . A 19 PRO HG2 . 34775 1 147 . 1 . 1 19 19 PRO HG3 H 1 1.798 0.020 . 2 . . . . A 19 PRO HG3 . 34775 1 148 . 1 . 1 19 19 PRO HD2 H 1 3.652 0.020 . 1 . . . . A 19 PRO HD2 . 34775 1 149 . 1 . 1 19 19 PRO HD3 H 1 3.788 0.020 . 1 . . . . A 19 PRO HD3 . 34775 1 150 . 1 . 1 19 19 PRO CB C 13 31.775 0.400 . 1 . . . . A 19 PRO CB . 34775 1 151 . 1 . 1 19 19 PRO CG C 13 27.253 0.400 . 1 . . . . A 19 PRO CG . 34775 1 152 . 1 . 1 19 19 PRO CD C 13 51.167 0.400 . 1 . . . . A 19 PRO CD . 34775 1 153 . 1 . 1 20 20 ASP H H 1 8.447 0.020 . 1 . . . . A 20 ASP H . 34775 1 154 . 1 . 1 20 20 ASP HA H 1 4.444 0.020 . 1 . . . . A 20 ASP HA . 34775 1 155 . 1 . 1 20 20 ASP HB2 H 1 2.568 0.020 . 1 . . . . A 20 ASP HB2 . 34775 1 156 . 1 . 1 20 20 ASP HB3 H 1 2.644 0.020 . 1 . . . . A 20 ASP HB3 . 34775 1 157 . 1 . 1 20 20 ASP CB C 13 40.153 0.400 . 1 . . . . A 20 ASP CB . 34775 1 158 . 1 . 1 20 20 ASP N N 15 120.618 0.400 . 1 . . . . A 20 ASP N . 34775 1 159 . 1 . 1 21 21 GLY H H 1 8.927 0.020 . 1 . . . . A 21 GLY H . 34775 1 160 . 1 . 1 21 21 GLY HA2 H 1 4.031 0.020 . 1 . . . . A 21 GLY HA2 . 34775 1 161 . 1 . 1 21 21 GLY HA3 H 1 3.796 0.020 . 1 . . . . A 21 GLY HA3 . 34775 1 162 . 1 . 1 21 21 GLY CA C 13 46.198 0.400 . 1 . . . . A 21 GLY CA . 34775 1 163 . 1 . 1 21 21 GLY N N 15 112.060 0.400 . 1 . . . . A 21 GLY N . 34775 1 164 . 1 . 1 22 22 LYS H H 1 7.366 0.020 . 1 . . . . A 22 LYS H . 34775 1 165 . 1 . 1 22 22 LYS HA H 1 4.854 0.020 . 1 . . . . A 22 LYS HA . 34775 1 166 . 1 . 1 22 22 LYS HB2 H 1 1.358 0.020 . 1 . . . . A 22 LYS HB2 . 34775 1 167 . 1 . 1 22 22 LYS HB3 H 1 2.057 0.020 . 1 . . . . A 22 LYS HB3 . 34775 1 168 . 1 . 1 22 22 LYS HG2 H 1 1.467 0.020 . 2 . . . . A 22 LYS HG2 . 34775 1 169 . 1 . 1 22 22 LYS HG3 H 1 1.396 0.020 . 2 . . . . A 22 LYS HG3 . 34775 1 170 . 1 . 1 22 22 LYS HD2 H 1 1.749 0.020 . 2 . . . . A 22 LYS HD2 . 34775 1 171 . 1 . 1 22 22 LYS HD3 H 1 1.625 0.020 . 2 . . . . A 22 LYS HD3 . 34775 1 172 . 1 . 1 22 22 LYS HE2 H 1 3.014 0.020 . 2 . . . . A 22 LYS HE2 . 34775 1 173 . 1 . 1 22 22 LYS HE3 H 1 3.014 0.020 . 2 . . . . A 22 LYS HE3 . 34775 1 174 . 1 . 1 22 22 LYS CB C 13 34.329 0.400 . 1 . . . . A 22 LYS CB . 34775 1 175 . 1 . 1 22 22 LYS CG C 13 24.911 0.400 . 1 . . . . A 22 LYS CG . 34775 1 176 . 1 . 1 22 22 LYS CD C 13 28.972 0.400 . 1 . . . . A 22 LYS CD . 34775 1 177 . 1 . 1 22 22 LYS CE C 13 42.412 0.400 . 1 . . . . A 22 LYS CE . 34775 1 178 . 1 . 1 22 22 LYS N N 15 119.530 0.400 . 1 . . . . A 22 LYS N . 34775 1 179 . 1 . 1 23 23 PRO HA H 1 4.711 0.020 . 1 . . . . A 23 PRO HA . 34775 1 180 . 1 . 1 23 23 PRO HB2 H 1 1.854 0.020 . 1 . . . . A 23 PRO HB2 . 34775 1 181 . 1 . 1 23 23 PRO HB3 H 1 2.439 0.020 . 1 . . . . A 23 PRO HB3 . 34775 1 182 . 1 . 1 23 23 PRO HG2 H 1 2.095 0.020 . 2 . . . . A 23 PRO HG2 . 34775 1 183 . 1 . 1 23 23 PRO HG3 H 1 1.988 0.020 . 2 . . . . A 23 PRO HG3 . 34775 1 184 . 1 . 1 23 23 PRO HD2 H 1 3.784 0.020 . 1 . . . . A 23 PRO HD2 . 34775 1 185 . 1 . 1 23 23 PRO HD3 H 1 3.623 0.020 . 1 . . . . A 23 PRO HD3 . 34775 1 186 . 1 . 1 23 23 PRO CB C 13 30.962 0.400 . 1 . . . . A 23 PRO CB . 34775 1 187 . 1 . 1 23 23 PRO CG C 13 27.787 0.400 . 1 . . . . A 23 PRO CG . 34775 1 188 . 1 . 1 23 23 PRO CD C 13 50.512 0.400 . 1 . . . . A 23 PRO CD . 34775 1 189 . 1 . 1 24 24 PRO HA H 1 4.946 0.020 . 1 . . . . A 24 PRO HA . 34775 1 190 . 1 . 1 24 24 PRO HB2 H 1 1.821 0.020 . 1 . . . . A 24 PRO HB2 . 34775 1 191 . 1 . 1 24 24 PRO HB3 H 1 2.359 0.020 . 1 . . . . A 24 PRO HB3 . 34775 1 192 . 1 . 1 24 24 PRO HG2 H 1 2.015 0.020 . 2 . . . . A 24 PRO HG2 . 34775 1 193 . 1 . 1 24 24 PRO HG3 H 1 2.015 0.020 . 2 . . . . A 24 PRO HG3 . 34775 1 194 . 1 . 1 24 24 PRO HD2 H 1 3.841 0.020 . 1 . . . . A 24 PRO HD2 . 34775 1 195 . 1 . 1 24 24 PRO HD3 H 1 3.627 0.020 . 1 . . . . A 24 PRO HD3 . 34775 1 196 . 1 . 1 24 24 PRO CA C 13 63.091 0.400 . 1 . . . . A 24 PRO CA . 34775 1 197 . 1 . 1 24 24 PRO CB C 13 32.664 0.400 . 1 . . . . A 24 PRO CB . 34775 1 198 . 1 . 1 24 24 PRO CG C 13 27.061 0.400 . 1 . . . . A 24 PRO CG . 34775 1 199 . 1 . 1 24 24 PRO CD C 13 50.548 0.400 . 1 . . . . A 24 PRO CD . 34775 1 200 . 1 . 1 25 25 ILE H H 1 8.618 0.020 . 1 . . . . A 25 ILE H . 34775 1 201 . 1 . 1 25 25 ILE HA H 1 4.599 0.020 . 1 . . . . A 25 ILE HA . 34775 1 202 . 1 . 1 25 25 ILE HB H 1 1.786 0.020 . 1 . . . . A 25 ILE HB . 34775 1 203 . 1 . 1 25 25 ILE HG12 H 1 1.645 0.020 . 2 . . . . A 25 ILE HG12 . 34775 1 204 . 1 . 1 25 25 ILE HG13 H 1 1.097 0.020 . 2 . . . . A 25 ILE HG13 . 34775 1 205 . 1 . 1 25 25 ILE HG21 H 1 0.932 0.020 . 1 . . . . A 25 ILE HG21 . 34775 1 206 . 1 . 1 25 25 ILE HG22 H 1 0.932 0.020 . 1 . . . . A 25 ILE HG22 . 34775 1 207 . 1 . 1 25 25 ILE HG23 H 1 0.932 0.020 . 1 . . . . A 25 ILE HG23 . 34775 1 208 . 1 . 1 25 25 ILE HD11 H 1 0.848 0.020 . 1 . . . . A 25 ILE HD11 . 34775 1 209 . 1 . 1 25 25 ILE HD12 H 1 0.848 0.020 . 1 . . . . A 25 ILE HD12 . 34775 1 210 . 1 . 1 25 25 ILE HD13 H 1 0.848 0.020 . 1 . . . . A 25 ILE HD13 . 34775 1 211 . 1 . 1 25 25 ILE CB C 13 42.613 0.400 . 1 . . . . A 25 ILE CB . 34775 1 212 . 1 . 1 25 25 ILE CG1 C 13 27.571 0.400 . 1 . . . . A 25 ILE CG1 . 34775 1 213 . 1 . 1 25 25 ILE CG2 C 13 17.613 0.400 . 1 . . . . A 25 ILE CG2 . 34775 1 214 . 1 . 1 25 25 ILE CD1 C 13 14.084 0.400 . 1 . . . . A 25 ILE CD1 . 34775 1 215 . 1 . 1 25 25 ILE N N 15 119.673 0.400 . 1 . . . . A 25 ILE N . 34775 1 216 . 1 . 1 26 26 THR H H 1 8.683 0.020 . 1 . . . . A 26 THR H . 34775 1 217 . 1 . 1 26 26 THR HA H 1 5.539 0.020 . 1 . . . . A 26 THR HA . 34775 1 218 . 1 . 1 26 26 THR HB H 1 3.918 0.020 . 1 . . . . A 26 THR HB . 34775 1 219 . 1 . 1 26 26 THR HG21 H 1 1.159 0.020 . 1 . . . . A 26 THR HG21 . 34775 1 220 . 1 . 1 26 26 THR HG22 H 1 1.159 0.020 . 1 . . . . A 26 THR HG22 . 34775 1 221 . 1 . 1 26 26 THR HG23 H 1 1.159 0.020 . 1 . . . . A 26 THR HG23 . 34775 1 222 . 1 . 1 26 26 THR CA C 13 61.724 0.400 . 1 . . . . A 26 THR CA . 34775 1 223 . 1 . 1 26 26 THR CB C 13 70.991 0.400 . 1 . . . . A 26 THR CB . 34775 1 224 . 1 . 1 26 26 THR CG2 C 13 21.713 0.400 . 1 . . . . A 26 THR CG2 . 34775 1 225 . 1 . 1 26 26 THR N N 15 122.340 0.400 . 1 . . . . A 26 THR N . 34775 1 226 . 1 . 1 27 27 LYS H H 1 9.461 0.020 . 1 . . . . A 27 LYS H . 34775 1 227 . 1 . 1 27 27 LYS HA H 1 4.855 0.020 . 1 . . . . A 27 LYS HA . 34775 1 228 . 1 . 1 27 27 LYS HB2 H 1 1.896 0.020 . 1 . . . . A 27 LYS HB2 . 34775 1 229 . 1 . 1 27 27 LYS HB3 H 1 1.963 0.020 . 1 . . . . A 27 LYS HB3 . 34775 1 230 . 1 . 1 27 27 LYS HG2 H 1 1.453 0.020 . 2 . . . . A 27 LYS HG2 . 34775 1 231 . 1 . 1 27 27 LYS HG3 H 1 1.453 0.020 . 2 . . . . A 27 LYS HG3 . 34775 1 232 . 1 . 1 27 27 LYS HD2 H 1 1.703 0.020 . 2 . . . . A 27 LYS HD2 . 34775 1 233 . 1 . 1 27 27 LYS HD3 H 1 1.636 0.020 . 2 . . . . A 27 LYS HD3 . 34775 1 234 . 1 . 1 27 27 LYS HE2 H 1 2.786 0.020 . 2 . . . . A 27 LYS HE2 . 34775 1 235 . 1 . 1 27 27 LYS HE3 H 1 2.718 0.020 . 2 . . . . A 27 LYS HE3 . 34775 1 236 . 1 . 1 27 27 LYS CB C 13 36.647 0.400 . 1 . . . . A 27 LYS CB . 34775 1 237 . 1 . 1 27 27 LYS CG C 13 25.201 0.400 . 1 . . . . A 27 LYS CG . 34775 1 238 . 1 . 1 27 27 LYS CD C 13 29.245 0.400 . 1 . . . . A 27 LYS CD . 34775 1 239 . 1 . 1 27 27 LYS CE C 13 42.123 0.400 . 1 . . . . A 27 LYS CE . 34775 1 240 . 1 . 1 27 27 LYS N N 15 126.660 0.400 . 1 . . . . A 27 LYS N . 34775 1 241 . 1 . 1 28 28 THR H H 1 8.544 0.020 . 1 . . . . A 28 THR H . 34775 1 242 . 1 . 1 28 28 THR HA H 1 5.409 0.020 . 1 . . . . A 28 THR HA . 34775 1 243 . 1 . 1 28 28 THR HB H 1 3.897 0.020 . 1 . . . . A 28 THR HB . 34775 1 244 . 1 . 1 28 28 THR HG21 H 1 1.099 0.020 . 1 . . . . A 28 THR HG21 . 34775 1 245 . 1 . 1 28 28 THR HG22 H 1 1.099 0.020 . 1 . . . . A 28 THR HG22 . 34775 1 246 . 1 . 1 28 28 THR HG23 H 1 1.099 0.020 . 1 . . . . A 28 THR HG23 . 34775 1 247 . 1 . 1 28 28 THR CA C 13 61.226 0.400 . 1 . . . . A 28 THR CA . 34775 1 248 . 1 . 1 28 28 THR CB C 13 70.612 0.400 . 1 . . . . A 28 THR CB . 34775 1 249 . 1 . 1 28 28 THR CG2 C 13 21.590 0.400 . 1 . . . . A 28 THR CG2 . 34775 1 250 . 1 . 1 28 28 THR N N 15 118.366 0.400 . 1 . . . . A 28 THR N . 34775 1 251 . 1 . 1 29 29 PHE H H 1 9.064 0.020 . 1 . . . . A 29 PHE H . 34775 1 252 . 1 . 1 29 29 PHE HA H 1 5.011 0.020 . 1 . . . . A 29 PHE HA . 34775 1 253 . 1 . 1 29 29 PHE HB2 H 1 3.056 0.020 . 1 . . . . A 29 PHE HB2 . 34775 1 254 . 1 . 1 29 29 PHE HB3 H 1 3.197 0.020 . 1 . . . . A 29 PHE HB3 . 34775 1 255 . 1 . 1 29 29 PHE HD1 H 1 6.946 0.020 . 1 . . . . A 29 PHE HD1 . 34775 1 256 . 1 . 1 29 29 PHE HD2 H 1 6.946 0.020 . 1 . . . . A 29 PHE HD2 . 34775 1 257 . 1 . 1 29 29 PHE HE1 H 1 7.193 0.020 . 1 . . . . A 29 PHE HE1 . 34775 1 258 . 1 . 1 29 29 PHE HE2 H 1 7.193 0.020 . 1 . . . . A 29 PHE HE2 . 34775 1 259 . 1 . 1 29 29 PHE HZ H 1 7.466 0.020 . 1 . . . . A 29 PHE HZ . 34775 1 260 . 1 . 1 29 29 PHE CA C 13 55.624 0.400 . 1 . . . . A 29 PHE CA . 34775 1 261 . 1 . 1 29 29 PHE CB C 13 40.610 0.400 . 1 . . . . A 29 PHE CB . 34775 1 262 . 1 . 1 29 29 PHE CD1 C 13 133.011 0.400 . 3 . . . . A 29 PHE CD1 . 34775 1 263 . 1 . 1 29 29 PHE CE1 C 13 131.139 0.400 . 3 . . . . A 29 PHE CE1 . 34775 1 264 . 1 . 1 29 29 PHE CZ C 13 130.497 0.400 . 1 . . . . A 29 PHE CZ . 34775 1 265 . 1 . 1 29 29 PHE N N 15 122.618 0.400 . 1 . . . . A 29 PHE N . 34775 1 266 . 1 . 1 30 30 ARG H H 1 8.658 0.020 . 1 . . . . A 30 ARG H . 34775 1 267 . 1 . 1 30 30 ARG HA H 1 4.769 0.020 . 1 . . . . A 30 ARG HA . 34775 1 268 . 1 . 1 30 30 ARG HB2 H 1 1.779 0.020 . 1 . . . . A 30 ARG HB2 . 34775 1 269 . 1 . 1 30 30 ARG HB3 H 1 1.852 0.020 . 1 . . . . A 30 ARG HB3 . 34775 1 270 . 1 . 1 30 30 ARG HG2 H 1 1.767 0.020 . 2 . . . . A 30 ARG HG2 . 34775 1 271 . 1 . 1 30 30 ARG HG3 H 1 1.592 0.020 . 2 . . . . A 30 ARG HG3 . 34775 1 272 . 1 . 1 30 30 ARG HD2 H 1 3.203 0.020 . 2 . . . . A 30 ARG HD2 . 34775 1 273 . 1 . 1 30 30 ARG HD3 H 1 3.203 0.020 . 2 . . . . A 30 ARG HD3 . 34775 1 274 . 1 . 1 30 30 ARG HE H 1 7.199 0.020 . 1 . . . . A 30 ARG HE . 34775 1 275 . 1 . 1 30 30 ARG CB C 13 30.561 0.400 . 1 . . . . A 30 ARG CB . 34775 1 276 . 1 . 1 30 30 ARG CG C 13 27.573 0.400 . 1 . . . . A 30 ARG CG . 34775 1 277 . 1 . 1 30 30 ARG CD C 13 42.971 0.400 . 1 . . . . A 30 ARG CD . 34775 1 278 . 1 . 1 30 30 ARG N N 15 120.382 0.400 . 1 . . . . A 30 ARG N . 34775 1 279 . 1 . 1 30 30 ARG NE N 15 84.268 0.400 . 1 . . . . A 30 ARG NE . 34775 1 280 . 1 . 1 31 31 LEU H H 1 8.201 0.020 . 1 . . . . A 31 LEU H . 34775 1 281 . 1 . 1 31 31 LEU HA H 1 4.429 0.020 . 1 . . . . A 31 LEU HA . 34775 1 282 . 1 . 1 31 31 LEU HB2 H 1 1.459 0.020 . 1 . . . . A 31 LEU HB2 . 34775 1 283 . 1 . 1 31 31 LEU HB3 H 1 1.642 0.020 . 1 . . . . A 31 LEU HB3 . 34775 1 284 . 1 . 1 31 31 LEU HG H 1 1.264 0.020 . 1 . . . . A 31 LEU HG . 34775 1 285 . 1 . 1 31 31 LEU HD11 H 1 0.766 0.020 . 2 . . . . A 31 LEU HD11 . 34775 1 286 . 1 . 1 31 31 LEU HD12 H 1 0.766 0.020 . 2 . . . . A 31 LEU HD12 . 34775 1 287 . 1 . 1 31 31 LEU HD13 H 1 0.766 0.020 . 2 . . . . A 31 LEU HD13 . 34775 1 288 . 1 . 1 31 31 LEU HD21 H 1 0.727 0.020 . 2 . . . . A 31 LEU HD21 . 34775 1 289 . 1 . 1 31 31 LEU HD22 H 1 0.727 0.020 . 2 . . . . A 31 LEU HD22 . 34775 1 290 . 1 . 1 31 31 LEU HD23 H 1 0.727 0.020 . 2 . . . . A 31 LEU HD23 . 34775 1 291 . 1 . 1 31 31 LEU CB C 13 43.932 0.400 . 1 . . . . A 31 LEU CB . 34775 1 292 . 1 . 1 31 31 LEU CG C 13 26.822 0.400 . 1 . . . . A 31 LEU CG . 34775 1 293 . 1 . 1 31 31 LEU CD1 C 13 25.479 0.400 . 2 . . . . A 31 LEU CD1 . 34775 1 294 . 1 . 1 31 31 LEU CD2 C 13 23.430 0.400 . 2 . . . . A 31 LEU CD2 . 34775 1 295 . 1 . 1 31 31 LEU N N 15 124.239 0.400 . 1 . . . . A 31 LEU N . 34775 1 296 . 1 . 1 32 32 HIS H H 1 8.593 0.020 . 1 . . . . A 32 HIS H . 34775 1 297 . 1 . 1 32 32 HIS HA H 1 4.801 0.020 . 1 . . . . A 32 HIS HA . 34775 1 298 . 1 . 1 32 32 HIS HB2 H 1 3.194 0.020 . 1 . . . . A 32 HIS HB2 . 34775 1 299 . 1 . 1 32 32 HIS HB3 H 1 3.380 0.020 . 1 . . . . A 32 HIS HB3 . 34775 1 300 . 1 . 1 32 32 HIS HD2 H 1 7.369 0.020 . 1 . . . . A 32 HIS HD2 . 34775 1 301 . 1 . 1 32 32 HIS HE1 H 1 8.530 0.020 . 1 . . . . A 32 HIS HE1 . 34775 1 302 . 1 . 1 32 32 HIS CB C 13 29.913 0.400 . 1 . . . . A 32 HIS CB . 34775 1 303 . 1 . 1 32 32 HIS CD2 C 13 120.381 0.400 . 1 . . . . A 32 HIS CD2 . 34775 1 304 . 1 . 1 32 32 HIS CE1 C 13 136.756 0.400 . 1 . . . . A 32 HIS CE1 . 34775 1 305 . 1 . 1 32 32 HIS N N 15 120.107 0.400 . 1 . . . . A 32 HIS N . 34775 1 306 . 1 . 1 33 33 LYS H H 1 8.641 0.020 . 1 . . . . A 33 LYS H . 34775 1 307 . 1 . 1 33 33 LYS HA H 1 4.042 0.020 . 1 . . . . A 33 LYS HA . 34775 1 308 . 1 . 1 33 33 LYS HB2 H 1 1.829 0.020 . 2 . . . . A 33 LYS HB2 . 34775 1 309 . 1 . 1 33 33 LYS HB3 H 1 1.763 0.020 . 2 . . . . A 33 LYS HB3 . 34775 1 310 . 1 . 1 33 33 LYS HG2 H 1 1.424 0.020 . 2 . . . . A 33 LYS HG2 . 34775 1 311 . 1 . 1 33 33 LYS HG3 H 1 1.424 0.020 . 2 . . . . A 33 LYS HG3 . 34775 1 312 . 1 . 1 33 33 LYS HD2 H 1 1.664 0.020 . 2 . . . . A 33 LYS HD2 . 34775 1 313 . 1 . 1 33 33 LYS HD3 H 1 1.713 0.020 . 2 . . . . A 33 LYS HD3 . 34775 1 314 . 1 . 1 33 33 LYS HE2 H 1 3.017 0.020 . 2 . . . . A 33 LYS HE2 . 34775 1 315 . 1 . 1 33 33 LYS HE3 H 1 3.017 0.020 . 2 . . . . A 33 LYS HE3 . 34775 1 316 . 1 . 1 33 33 LYS CA C 13 58.838 0.400 . 1 . . . . A 33 LYS CA . 34775 1 317 . 1 . 1 33 33 LYS CB C 13 32.095 0.400 . 1 . . . . A 33 LYS CB . 34775 1 318 . 1 . 1 33 33 LYS CG C 13 24.557 0.400 . 1 . . . . A 33 LYS CG . 34775 1 319 . 1 . 1 33 33 LYS CD C 13 29.230 0.400 . 1 . . . . A 33 LYS CD . 34775 1 320 . 1 . 1 33 33 LYS CE C 13 42.200 0.400 . 1 . . . . A 33 LYS CE . 34775 1 321 . 1 . 1 33 33 LYS N N 15 122.843 0.400 . 1 . . . . A 33 LYS N . 34775 1 322 . 1 . 1 34 34 ASP H H 1 8.920 0.020 . 1 . . . . A 34 ASP H . 34775 1 323 . 1 . 1 34 34 ASP HA H 1 4.373 0.020 . 1 . . . . A 34 ASP HA . 34775 1 324 . 1 . 1 34 34 ASP HB2 H 1 2.955 0.020 . 1 . . . . A 34 ASP HB2 . 34775 1 325 . 1 . 1 34 34 ASP HB3 H 1 2.880 0.020 . 1 . . . . A 34 ASP HB3 . 34775 1 326 . 1 . 1 34 34 ASP CB C 13 39.628 0.400 . 1 . . . . A 34 ASP CB . 34775 1 327 . 1 . 1 34 34 ASP N N 15 119.762 0.400 . 1 . . . . A 34 ASP N . 34775 1 328 . 1 . 1 35 35 GLN H H 1 7.886 0.020 . 1 . . . . A 35 GLN H . 34775 1 329 . 1 . 1 35 35 GLN HA H 1 4.678 0.020 . 1 . . . . A 35 GLN HA . 34775 1 330 . 1 . 1 35 35 GLN HB2 H 1 1.707 0.020 . 1 . . . . A 35 GLN HB2 . 34775 1 331 . 1 . 1 35 35 GLN HB3 H 1 2.186 0.020 . 1 . . . . A 35 GLN HB3 . 34775 1 332 . 1 . 1 35 35 GLN HG2 H 1 2.566 0.020 . 2 . . . . A 35 GLN HG2 . 34775 1 333 . 1 . 1 35 35 GLN HG3 H 1 2.503 0.020 . 2 . . . . A 35 GLN HG3 . 34775 1 334 . 1 . 1 35 35 GLN HE21 H 1 7.618 0.020 . 2 . . . . A 35 GLN HE21 . 34775 1 335 . 1 . 1 35 35 GLN HE22 H 1 6.786 0.020 . 2 . . . . A 35 GLN HE22 . 34775 1 336 . 1 . 1 35 35 GLN CB C 13 30.402 0.400 . 1 . . . . A 35 GLN CB . 34775 1 337 . 1 . 1 35 35 GLN CG C 13 32.607 0.400 . 1 . . . . A 35 GLN CG . 34775 1 338 . 1 . 1 35 35 GLN N N 15 122.627 0.400 . 1 . . . . A 35 GLN N . 34775 1 339 . 1 . 1 35 35 GLN NE2 N 15 110.206 0.400 . 1 . . . . A 35 GLN NE2 . 34775 1 340 . 1 . 1 36 36 PRO HA H 1 4.516 0.020 . 1 . . . . A 36 PRO HA . 34775 1 341 . 1 . 1 36 36 PRO HB2 H 1 1.871 0.020 . 1 . . . . A 36 PRO HB2 . 34775 1 342 . 1 . 1 36 36 PRO HB3 H 1 2.224 0.020 . 1 . . . . A 36 PRO HB3 . 34775 1 343 . 1 . 1 36 36 PRO HG2 H 1 2.029 0.020 . 2 . . . . A 36 PRO HG2 . 34775 1 344 . 1 . 1 36 36 PRO HG3 H 1 2.029 0.020 . 2 . . . . A 36 PRO HG3 . 34775 1 345 . 1 . 1 36 36 PRO HD2 H 1 3.750 0.020 . 1 . . . . A 36 PRO HD2 . 34775 1 346 . 1 . 1 36 36 PRO HD3 H 1 3.927 0.020 . 1 . . . . A 36 PRO HD3 . 34775 1 347 . 1 . 1 36 36 PRO CB C 13 32.549 0.400 . 1 . . . . A 36 PRO CB . 34775 1 348 . 1 . 1 36 36 PRO CG C 13 27.603 0.400 . 1 . . . . A 36 PRO CG . 34775 1 349 . 1 . 1 36 36 PRO CD C 13 50.846 0.400 . 1 . . . . A 36 PRO CD . 34775 1 350 . 1 . 1 37 37 CYS H H 1 8.985 0.020 . 1 . . . . A 37 CYS H . 34775 1 351 . 1 . 1 37 37 CYS HA H 1 5.078 0.020 . 1 . . . . A 37 CYS HA . 34775 1 352 . 1 . 1 37 37 CYS HB2 H 1 2.818 0.020 . 2 . . . . A 37 CYS HB2 . 34775 1 353 . 1 . 1 37 37 CYS HB3 H 1 2.818 0.020 . 2 . . . . A 37 CYS HB3 . 34775 1 354 . 1 . 1 37 37 CYS CA C 13 52.656 0.400 . 1 . . . . A 37 CYS CA . 34775 1 355 . 1 . 1 37 37 CYS CB C 13 33.929 0.400 . 1 . . . . A 37 CYS CB . 34775 1 356 . 1 . 1 37 37 CYS N N 15 121.462 0.400 . 1 . . . . A 37 CYS N . 34775 1 357 . 1 . 1 38 38 THR H H 1 7.343 0.020 . 1 . . . . A 38 THR H . 34775 1 358 . 1 . 1 38 38 THR HA H 1 4.552 0.020 . 1 . . . . A 38 THR HA . 34775 1 359 . 1 . 1 38 38 THR HB H 1 4.180 0.020 . 1 . . . . A 38 THR HB . 34775 1 360 . 1 . 1 38 38 THR HG21 H 1 1.048 0.020 . 1 . . . . A 38 THR HG21 . 34775 1 361 . 1 . 1 38 38 THR HG22 H 1 1.048 0.020 . 1 . . . . A 38 THR HG22 . 34775 1 362 . 1 . 1 38 38 THR HG23 H 1 1.048 0.020 . 1 . . . . A 38 THR HG23 . 34775 1 363 . 1 . 1 38 38 THR CB C 13 71.202 0.400 . 1 . . . . A 38 THR CB . 34775 1 364 . 1 . 1 38 38 THR CG2 C 13 20.805 0.400 . 1 . . . . A 38 THR CG2 . 34775 1 365 . 1 . 1 38 38 THR N N 15 116.168 0.400 . 1 . . . . A 38 THR N . 34775 1 366 . 1 . 1 39 39 CYS H H 1 8.309 0.020 . 1 . . . . A 39 CYS H . 34775 1 367 . 1 . 1 39 39 CYS HA H 1 5.060 0.020 . 1 . . . . A 39 CYS HA . 34775 1 368 . 1 . 1 39 39 CYS HB2 H 1 3.080 0.020 . 1 . . . . A 39 CYS HB2 . 34775 1 369 . 1 . 1 39 39 CYS HB3 H 1 3.365 0.020 . 1 . . . . A 39 CYS HB3 . 34775 1 370 . 1 . 1 39 39 CYS CA C 13 54.358 0.400 . 1 . . . . A 39 CYS CA . 34775 1 371 . 1 . 1 39 39 CYS CB C 13 49.898 0.400 . 1 . . . . A 39 CYS CB . 34775 1 372 . 1 . 1 39 39 CYS N N 15 115.213 0.400 . 1 . . . . A 39 CYS N . 34775 1 373 . 1 . 1 40 40 THR H H 1 8.378 0.020 . 1 . . . . A 40 THR H . 34775 1 374 . 1 . 1 40 40 THR HA H 1 4.544 0.020 . 1 . . . . A 40 THR HA . 34775 1 375 . 1 . 1 40 40 THR HB H 1 4.154 0.020 . 1 . . . . A 40 THR HB . 34775 1 376 . 1 . 1 40 40 THR HG21 H 1 1.169 0.020 . 1 . . . . A 40 THR HG21 . 34775 1 377 . 1 . 1 40 40 THR HG22 H 1 1.169 0.020 . 1 . . . . A 40 THR HG22 . 34775 1 378 . 1 . 1 40 40 THR HG23 H 1 1.169 0.020 . 1 . . . . A 40 THR HG23 . 34775 1 379 . 1 . 1 40 40 THR CB C 13 71.112 0.400 . 1 . . . . A 40 THR CB . 34775 1 380 . 1 . 1 40 40 THR CG2 C 13 20.917 0.400 . 1 . . . . A 40 THR CG2 . 34775 1 381 . 1 . 1 40 40 THR N N 15 113.656 0.400 . 1 . . . . A 40 THR N . 34775 1 382 . 1 . 1 41 41 CYS H H 1 8.871 0.020 . 1 . . . . A 41 CYS H . 34775 1 383 . 1 . 1 41 41 CYS HA H 1 4.759 0.020 . 1 . . . . A 41 CYS HA . 34775 1 384 . 1 . 1 41 41 CYS HB2 H 1 3.232 0.020 . 1 . . . . A 41 CYS HB2 . 34775 1 385 . 1 . 1 41 41 CYS HB3 H 1 3.349 0.020 . 1 . . . . A 41 CYS HB3 . 34775 1 386 . 1 . 1 41 41 CYS CB C 13 44.548 0.400 . 1 . . . . A 41 CYS CB . 34775 1 387 . 1 . 1 41 41 CYS N N 15 122.167 0.400 . 1 . . . . A 41 CYS N . 34775 1 388 . 1 . 1 42 42 GLY H H 1 8.144 0.020 . 1 . . . . A 42 GLY H . 34775 1 389 . 1 . 1 42 42 GLY HA2 H 1 3.800 0.020 . 2 . . . . A 42 GLY HA2 . 34775 1 390 . 1 . 1 42 42 GLY HA3 H 1 3.800 0.020 . 2 . . . . A 42 GLY HA3 . 34775 1 391 . 1 . 1 42 42 GLY CA C 13 46.326 0.400 . 1 . . . . A 42 GLY CA . 34775 1 392 . 1 . 1 42 42 GLY N N 15 116.901 0.400 . 1 . . . . A 42 GLY N . 34775 1 stop_ save_