data_34008 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34008 _Entry.Title ; NMR structure of the sea anemone peptide tau-AnmTx Ueq 12-1 with an uncommon fold ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-14 _Entry.Accession_date 2016-06-14 _Entry.Last_release_date 2016-11-11 _Entry.Original_release_date 2016-11-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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. . . 34008 2 A. Arseniev A. S. . . 34008 3 A. Andreev A. Y. . . 34008 4 S. Kozlov S. A. . . 34008 5 Yu. Logashina Y. A. . . 34008 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 34008 'TRPA1 potentiator' . 34008 'antimicrobial peptide' . 34008 'membrane protein' . 34008 'sea anemone' . 34008 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34008 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 99 34008 '15N chemical shifts' 45 34008 '1H chemical shifts' 233 34008 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 . . 2017-05-04 . original BMRB . 34008 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5LAH 'BMRB Entry Tracking System' 34008 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34008 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR structure of the sea anemone peptide tau-AnmTx Ueq 12-1 with an uncommon 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. . . 34008 1 2 A. Arseniev A. S. . . 34008 1 3 A. Andreev A. Y. . . 34008 1 4 S. Kozlov S. A. . . 34008 1 5 Yu. Logashina Y. A. . . 34008 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34008 _Assembly.ID 1 _Assembly.Name 'tau-AnmTx Ueq 12-1' _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 entity_1 1 $entity_1 A A yes . . . . . . 34008 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_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_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 8 8 SG . . . . . . . . . . 34008 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . 34008 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . 34008 1 4 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . 34008 1 5 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . 34008 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34008 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'tau-AnmTx Ueq 12-1' _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 ; CYPGQPGCGHCSRPNYCEGA RCESGFHDCGSDHWCDASGD RCCCA ; _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 45 _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 4808.258 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CYS . 34008 1 2 2 TYR . 34008 1 3 3 PRO . 34008 1 4 4 GLY . 34008 1 5 5 GLN . 34008 1 6 6 PRO . 34008 1 7 7 GLY . 34008 1 8 8 CYS . 34008 1 9 9 GLY . 34008 1 10 10 HIS . 34008 1 11 11 CYS . 34008 1 12 12 SER . 34008 1 13 13 ARG . 34008 1 14 14 PRO . 34008 1 15 15 ASN . 34008 1 16 16 TYR . 34008 1 17 17 CYS . 34008 1 18 18 GLU . 34008 1 19 19 GLY . 34008 1 20 20 ALA . 34008 1 21 21 ARG . 34008 1 22 22 CYS . 34008 1 23 23 GLU . 34008 1 24 24 SER . 34008 1 25 25 GLY . 34008 1 26 26 PHE . 34008 1 27 27 HIS . 34008 1 28 28 ASP . 34008 1 29 29 CYS . 34008 1 30 30 GLY . 34008 1 31 31 SER . 34008 1 32 32 ASP . 34008 1 33 33 HIS . 34008 1 34 34 TRP . 34008 1 35 35 CYS . 34008 1 36 36 ASP . 34008 1 37 37 ALA . 34008 1 38 38 SER . 34008 1 39 39 GLY . 34008 1 40 40 ASP . 34008 1 41 41 ARG . 34008 1 42 42 CYS . 34008 1 43 43 CYS . 34008 1 44 44 CYS . 34008 1 45 45 ALA . 34008 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 34008 1 . TYR 2 2 34008 1 . PRO 3 3 34008 1 . GLY 4 4 34008 1 . GLN 5 5 34008 1 . PRO 6 6 34008 1 . GLY 7 7 34008 1 . CYS 8 8 34008 1 . GLY 9 9 34008 1 . HIS 10 10 34008 1 . CYS 11 11 34008 1 . SER 12 12 34008 1 . ARG 13 13 34008 1 . PRO 14 14 34008 1 . ASN 15 15 34008 1 . TYR 16 16 34008 1 . CYS 17 17 34008 1 . GLU 18 18 34008 1 . GLY 19 19 34008 1 . ALA 20 20 34008 1 . ARG 21 21 34008 1 . CYS 22 22 34008 1 . GLU 23 23 34008 1 . SER 24 24 34008 1 . GLY 25 25 34008 1 . PHE 26 26 34008 1 . HIS 27 27 34008 1 . ASP 28 28 34008 1 . CYS 29 29 34008 1 . GLY 30 30 34008 1 . SER 31 31 34008 1 . ASP 32 32 34008 1 . HIS 33 33 34008 1 . TRP 34 34 34008 1 . CYS 35 35 34008 1 . ASP 36 36 34008 1 . ALA 37 37 34008 1 . SER 38 38 34008 1 . GLY 39 39 34008 1 . ASP 40 40 34008 1 . ARG 41 41 34008 1 . CYS 42 42 34008 1 . CYS 43 43 34008 1 . CYS 44 44 34008 1 . ALA 45 45 34008 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 34008 _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 . 417072 organism . 'Urticina eques' 'sea anemones' . . Eukaryota Metazoa Urticina eques . . . . . . . . . . . . . 34008 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 34008 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . . 34008 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34008 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM tau-AnmTx Ueq 12-1, 1 mM 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 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 34008 1 2 'tau-AnmTx Ueq 12-1' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . mM 0.1 . . . 34008 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 34008 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 34008 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34008 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM tau-AnmTx Ueq 12-1, 1 mM sodium azide, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 34008 2 2 'tau-AnmTx Ueq 12-1' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . mM 0.1 . . . 34008 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 34008 2 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 34008 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 34008 1 pH 3.2 0.1 pH 34008 1 pressure 1 . atm 34008 1 temperature 303 0.05 K 34008 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34008 _Software.ID 1 _Software.Name CARA _Software.Version 1.9.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34008 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34008 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34008 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34008 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34008 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34008 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34008 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34008 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 34008 _NMR_spectrometer.ID 1 _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 34008 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 700 . . . 34008 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 34008 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34008 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34008 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34008 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34008 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34008 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34008 1 7 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34008 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 34008 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34008 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34008 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34008 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 34008 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 NOESY . . . 34008 1 2 '2D 1H-1H TOCSY' . . . 34008 1 3 '2D 1H-15N HSQC' . . . 34008 1 4 '2D 1H-13C HSQC' . . . 34008 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 34008 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 4.410 0.020 . 1 . . . . 1 CYS HA . 34008 1 2 . 1 1 1 1 CYS HB2 H 1 3.438 0.020 . 2 . . . . 1 CYS HB2 . 34008 1 3 . 1 1 1 1 CYS HB3 H 1 3.139 0.020 . 2 . . . . 1 CYS HB3 . 34008 1 4 . 1 1 1 1 CYS CB C 13 39.151 0.400 . 1 . . . . 1 CYS CB . 34008 1 5 . 1 1 2 2 TYR H H 1 8.508 0.020 . 1 . . . . 2 TYR H . 34008 1 6 . 1 1 2 2 TYR HA H 1 4.868 0.020 . 1 . . . . 2 TYR HA . 34008 1 7 . 1 1 2 2 TYR HB2 H 1 2.915 0.020 . 2 . . . . 2 TYR HB2 . 34008 1 8 . 1 1 2 2 TYR HB3 H 1 2.569 0.020 . 2 . . . . 2 TYR HB3 . 34008 1 9 . 1 1 2 2 TYR HD1 H 1 7.035 0.020 . 1 . . . . 2 TYR HD1 . 34008 1 10 . 1 1 2 2 TYR HD2 H 1 7.035 0.020 . 1 . . . . 2 TYR HD2 . 34008 1 11 . 1 1 2 2 TYR HE1 H 1 6.768 0.020 . 1 . . . . 2 TYR HE1 . 34008 1 12 . 1 1 2 2 TYR HE2 H 1 6.768 0.020 . 1 . . . . 2 TYR HE2 . 34008 1 13 . 1 1 2 2 TYR CA C 13 54.474 0.400 . 1 . . . . 2 TYR CA . 34008 1 14 . 1 1 2 2 TYR CB C 13 38.274 0.400 . 1 . . . . 2 TYR CB . 34008 1 15 . 1 1 2 2 TYR CD1 C 13 133.033 0.400 . 3 . . . . 2 TYR CD1 . 34008 1 16 . 1 1 2 2 TYR CE1 C 13 117.763 0.400 . 3 . . . . 2 TYR CE1 . 34008 1 17 . 1 1 2 2 TYR N N 15 120.998 0.400 . 1 . . . . 2 TYR N . 34008 1 18 . 1 1 3 3 PRO HA H 1 3.119 0.020 . 1 . . . . 3 PRO HA . 34008 1 19 . 1 1 3 3 PRO HB2 H 1 1.167 0.020 . 2 . . . . 3 PRO HB2 . 34008 1 20 . 1 1 3 3 PRO HB3 H 1 0.503 0.020 . 2 . . . . 3 PRO HB3 . 34008 1 21 . 1 1 3 3 PRO HG2 H 1 1.342 0.020 . 2 . . . . 3 PRO HG2 . 34008 1 22 . 1 1 3 3 PRO HG3 H 1 0.419 0.020 . 2 . . . . 3 PRO HG3 . 34008 1 23 . 1 1 3 3 PRO HD2 H 1 3.190 0.020 . 2 . . . . 3 PRO HD2 . 34008 1 24 . 1 1 3 3 PRO HD3 H 1 3.346 0.020 . 2 . . . . 3 PRO HD3 . 34008 1 25 . 1 1 3 3 PRO CA C 13 62.924 0.400 . 1 . . . . 3 PRO CA . 34008 1 26 . 1 1 3 3 PRO CB C 13 30.080 0.400 . 1 . . . . 3 PRO CB . 34008 1 27 . 1 1 3 3 PRO CG C 13 26.070 0.400 . 1 . . . . 3 PRO CG . 34008 1 28 . 1 1 3 3 PRO CD C 13 49.802 0.400 . 1 . . . . 3 PRO CD . 34008 1 29 . 1 1 4 4 GLY H H 1 8.166 0.020 . 1 . . . . 4 GLY H . 34008 1 30 . 1 1 4 4 GLY HA2 H 1 4.166 0.020 . 2 . . . . 4 GLY HA2 . 34008 1 31 . 1 1 4 4 GLY HA3 H 1 3.494 0.020 . 2 . . . . 4 GLY HA3 . 34008 1 32 . 1 1 4 4 GLY CA C 13 44.368 0.400 . 1 . . . . 4 GLY CA . 34008 1 33 . 1 1 4 4 GLY N N 15 111.800 0.400 . 1 . . . . 4 GLY N . 34008 1 34 . 1 1 5 5 GLN H H 1 7.867 0.020 . 1 . . . . 5 GLN H . 34008 1 35 . 1 1 5 5 GLN HA H 1 4.472 0.020 . 1 . . . . 5 GLN HA . 34008 1 36 . 1 1 5 5 GLN HB2 H 1 1.953 0.020 . 2 . . . . 5 GLN HB2 . 34008 1 37 . 1 1 5 5 GLN HB3 H 1 1.953 0.020 . 2 . . . . 5 GLN HB3 . 34008 1 38 . 1 1 5 5 GLN HG2 H 1 2.346 0.020 . 2 . . . . 5 GLN HG2 . 34008 1 39 . 1 1 5 5 GLN HG3 H 1 2.317 0.020 . 2 . . . . 5 GLN HG3 . 34008 1 40 . 1 1 5 5 GLN HE21 H 1 7.572 0.020 . 2 . . . . 5 GLN HE21 . 34008 1 41 . 1 1 5 5 GLN HE22 H 1 6.815 0.020 . 2 . . . . 5 GLN HE22 . 34008 1 42 . 1 1 5 5 GLN CB C 13 27.847 0.400 . 1 . . . . 5 GLN CB . 34008 1 43 . 1 1 5 5 GLN CG C 13 34.162 0.400 . 1 . . . . 5 GLN CG . 34008 1 44 . 1 1 5 5 GLN N N 15 121.822 0.400 . 1 . . . . 5 GLN N . 34008 1 45 . 1 1 6 6 PRO HA H 1 4.261 0.020 . 1 . . . . 6 PRO HA . 34008 1 46 . 1 1 6 6 PRO HB2 H 1 2.248 0.020 . 2 . . . . 6 PRO HB2 . 34008 1 47 . 1 1 6 6 PRO HB3 H 1 1.870 0.020 . 2 . . . . 6 PRO HB3 . 34008 1 48 . 1 1 6 6 PRO HG2 H 1 1.993 0.020 . 2 . . . . 6 PRO HG2 . 34008 1 49 . 1 1 6 6 PRO HG3 H 1 2.119 0.020 . 2 . . . . 6 PRO HG3 . 34008 1 50 . 1 1 6 6 PRO HD2 H 1 3.598 0.020 . 2 . . . . 6 PRO HD2 . 34008 1 51 . 1 1 6 6 PRO HD3 H 1 3.900 0.020 . 2 . . . . 6 PRO HD3 . 34008 1 52 . 1 1 6 6 PRO CA C 13 63.555 0.400 . 1 . . . . 6 PRO CA . 34008 1 53 . 1 1 6 6 PRO CB C 13 31.056 0.400 . 1 . . . . 6 PRO CB . 34008 1 54 . 1 1 6 6 PRO CG C 13 27.376 0.400 . 1 . . . . 6 PRO CG . 34008 1 55 . 1 1 6 6 PRO CD C 13 50.308 0.400 . 1 . . . . 6 PRO CD . 34008 1 56 . 1 1 7 7 GLY H H 1 8.790 0.020 . 1 . . . . 7 GLY H . 34008 1 57 . 1 1 7 7 GLY HA2 H 1 4.030 0.020 . 2 . . . . 7 GLY HA2 . 34008 1 58 . 1 1 7 7 GLY HA3 H 1 3.672 0.020 . 2 . . . . 7 GLY HA3 . 34008 1 59 . 1 1 7 7 GLY CA C 13 45.211 0.400 . 1 . . . . 7 GLY CA . 34008 1 60 . 1 1 7 7 GLY N N 15 112.229 0.400 . 1 . . . . 7 GLY N . 34008 1 61 . 1 1 8 8 CYS H H 1 7.674 0.020 . 1 . . . . 8 CYS H . 34008 1 62 . 1 1 8 8 CYS HA H 1 4.608 0.020 . 1 . . . . 8 CYS HA . 34008 1 63 . 1 1 8 8 CYS HB2 H 1 3.247 0.020 . 2 . . . . 8 CYS HB2 . 34008 1 64 . 1 1 8 8 CYS HB3 H 1 2.654 0.020 . 2 . . . . 8 CYS HB3 . 34008 1 65 . 1 1 8 8 CYS CB C 13 40.100 0.400 . 1 . . . . 8 CYS CB . 34008 1 66 . 1 1 8 8 CYS N N 15 119.279 0.400 . 1 . . . . 8 CYS N . 34008 1 67 . 1 1 9 9 GLY H H 1 7.777 0.020 . 1 . . . . 9 GLY H . 34008 1 68 . 1 1 9 9 GLY HA2 H 1 4.524 0.020 . 2 . . . . 9 GLY HA2 . 34008 1 69 . 1 1 9 9 GLY HA3 H 1 3.691 0.020 . 2 . . . . 9 GLY HA3 . 34008 1 70 . 1 1 9 9 GLY CA C 13 43.993 0.400 . 1 . . . . 9 GLY CA . 34008 1 71 . 1 1 9 9 GLY N N 15 115.023 0.400 . 1 . . . . 9 GLY N . 34008 1 72 . 1 1 10 10 HIS H H 1 8.953 0.020 . 1 . . . . 10 HIS H . 34008 1 73 . 1 1 10 10 HIS HA H 1 2.687 0.020 . 1 . . . . 10 HIS HA . 34008 1 74 . 1 1 10 10 HIS HB2 H 1 2.765 0.020 . 2 . . . . 10 HIS HB2 . 34008 1 75 . 1 1 10 10 HIS HB3 H 1 2.765 0.020 . 2 . . . . 10 HIS HB3 . 34008 1 76 . 1 1 10 10 HIS HD2 H 1 6.944 0.020 . 1 . . . . 10 HIS HD2 . 34008 1 77 . 1 1 10 10 HIS HE1 H 1 8.378 0.020 . 1 . . . . 10 HIS HE1 . 34008 1 78 . 1 1 10 10 HIS CA C 13 55.517 0.400 . 1 . . . . 10 HIS CA . 34008 1 79 . 1 1 10 10 HIS CB C 13 28.022 0.400 . 1 . . . . 10 HIS CB . 34008 1 80 . 1 1 10 10 HIS CD2 C 13 124.592 0.400 . 1 . . . . 10 HIS CD2 . 34008 1 81 . 1 1 10 10 HIS CE1 C 13 135.147 0.400 . 1 . . . . 10 HIS CE1 . 34008 1 82 . 1 1 10 10 HIS N N 15 122.127 0.400 . 1 . . . . 10 HIS N . 34008 1 83 . 1 1 11 11 CYS H H 1 7.861 0.020 . 1 . . . . 11 CYS H . 34008 1 84 . 1 1 11 11 CYS HA H 1 3.943 0.020 . 1 . . . . 11 CYS HA . 34008 1 85 . 1 1 11 11 CYS HB2 H 1 1.959 0.020 . 2 . . . . 11 CYS HB2 . 34008 1 86 . 1 1 11 11 CYS HB3 H 1 2.736 0.020 . 2 . . . . 11 CYS HB3 . 34008 1 87 . 1 1 11 11 CYS CA C 13 56.614 0.400 . 1 . . . . 11 CYS CA . 34008 1 88 . 1 1 11 11 CYS CB C 13 39.495 0.400 . 1 . . . . 11 CYS CB . 34008 1 89 . 1 1 11 11 CYS N N 15 128.262 0.400 . 1 . . . . 11 CYS N . 34008 1 90 . 1 1 12 12 SER H H 1 8.506 0.020 . 1 . . . . 12 SER H . 34008 1 91 . 1 1 12 12 SER HA H 1 4.501 0.020 . 1 . . . . 12 SER HA . 34008 1 92 . 1 1 12 12 SER HB2 H 1 3.708 0.020 . 2 . . . . 12 SER HB2 . 34008 1 93 . 1 1 12 12 SER HB3 H 1 3.628 0.020 . 2 . . . . 12 SER HB3 . 34008 1 94 . 1 1 12 12 SER CB C 13 64.757 0.400 . 1 . . . . 12 SER CB . 34008 1 95 . 1 1 12 12 SER N N 15 125.173 0.400 . 1 . . . . 12 SER N . 34008 1 96 . 1 1 13 13 ARG H H 1 8.282 0.020 . 1 . . . . 13 ARG H . 34008 1 97 . 1 1 13 13 ARG HA H 1 4.399 0.020 . 1 . . . . 13 ARG HA . 34008 1 98 . 1 1 13 13 ARG HB2 H 1 1.774 0.020 . 2 . . . . 13 ARG HB2 . 34008 1 99 . 1 1 13 13 ARG HB3 H 1 1.816 0.020 . 2 . . . . 13 ARG HB3 . 34008 1 100 . 1 1 13 13 ARG HG2 H 1 1.591 0.020 . 2 . . . . 13 ARG HG2 . 34008 1 101 . 1 1 13 13 ARG HG3 H 1 1.782 0.020 . 2 . . . . 13 ARG HG3 . 34008 1 102 . 1 1 13 13 ARG HD2 H 1 3.140 0.020 . 2 . . . . 13 ARG HD2 . 34008 1 103 . 1 1 13 13 ARG HD3 H 1 3.140 0.020 . 2 . . . . 13 ARG HD3 . 34008 1 104 . 1 1 13 13 ARG HE H 1 7.141 0.020 . 1 . . . . 13 ARG HE . 34008 1 105 . 1 1 13 13 ARG CA C 13 55.430 0.400 . 1 . . . . 13 ARG CA . 34008 1 106 . 1 1 13 13 ARG CB C 13 29.194 0.400 . 1 . . . . 13 ARG CB . 34008 1 107 . 1 1 13 13 ARG CG C 13 26.249 0.400 . 1 . . . . 13 ARG CG . 34008 1 108 . 1 1 13 13 ARG CD C 13 43.003 0.400 . 1 . . . . 13 ARG CD . 34008 1 109 . 1 1 13 13 ARG N N 15 123.048 0.400 . 1 . . . . 13 ARG N . 34008 1 110 . 1 1 13 13 ARG NE N 15 84.396 0.400 . 1 . . . . 13 ARG NE . 34008 1 111 . 1 1 14 14 PRO HA H 1 4.418 0.020 . 1 . . . . 14 PRO HA . 34008 1 112 . 1 1 14 14 PRO HB2 H 1 2.301 0.020 . 2 . . . . 14 PRO HB2 . 34008 1 113 . 1 1 14 14 PRO HB3 H 1 2.226 0.020 . 2 . . . . 14 PRO HB3 . 34008 1 114 . 1 1 14 14 PRO HG2 H 1 1.958 0.020 . 2 . . . . 14 PRO HG2 . 34008 1 115 . 1 1 14 14 PRO HG3 H 1 1.604 0.020 . 2 . . . . 14 PRO HG3 . 34008 1 116 . 1 1 14 14 PRO HD2 H 1 3.488 0.020 . 2 . . . . 14 PRO HD2 . 34008 1 117 . 1 1 14 14 PRO HD3 H 1 3.488 0.020 . 2 . . . . 14 PRO HD3 . 34008 1 118 . 1 1 14 14 PRO CA C 13 63.674 0.400 . 1 . . . . 14 PRO CA . 34008 1 119 . 1 1 14 14 PRO CB C 13 33.881 0.400 . 1 . . . . 14 PRO CB . 34008 1 120 . 1 1 14 14 PRO CG C 13 24.012 0.400 . 1 . . . . 14 PRO CG . 34008 1 121 . 1 1 14 14 PRO CD C 13 49.933 0.400 . 1 . . . . 14 PRO CD . 34008 1 122 . 1 1 15 15 ASN H H 1 8.733 0.020 . 1 . . . . 15 ASN H . 34008 1 123 . 1 1 15 15 ASN HA H 1 5.042 0.020 . 1 . . . . 15 ASN HA . 34008 1 124 . 1 1 15 15 ASN HB2 H 1 2.826 0.020 . 2 . . . . 15 ASN HB2 . 34008 1 125 . 1 1 15 15 ASN HB3 H 1 2.407 0.020 . 2 . . . . 15 ASN HB3 . 34008 1 126 . 1 1 15 15 ASN HD21 H 1 7.449 0.020 . 2 . . . . 15 ASN HD21 . 34008 1 127 . 1 1 15 15 ASN HD22 H 1 6.761 0.020 . 2 . . . . 15 ASN HD22 . 34008 1 128 . 1 1 15 15 ASN CA C 13 52.496 0.400 . 1 . . . . 15 ASN CA . 34008 1 129 . 1 1 15 15 ASN CB C 13 38.953 0.400 . 1 . . . . 15 ASN CB . 34008 1 130 . 1 1 15 15 ASN N N 15 126.746 0.400 . 1 . . . . 15 ASN N . 34008 1 131 . 1 1 16 16 TYR H H 1 8.679 0.020 . 1 . . . . 16 TYR H . 34008 1 132 . 1 1 16 16 TYR HA H 1 4.593 0.020 . 1 . . . . 16 TYR HA . 34008 1 133 . 1 1 16 16 TYR HB2 H 1 2.656 0.020 . 2 . . . . 16 TYR HB2 . 34008 1 134 . 1 1 16 16 TYR HB3 H 1 2.656 0.020 . 2 . . . . 16 TYR HB3 . 34008 1 135 . 1 1 16 16 TYR HD1 H 1 6.610 0.020 . 1 . . . . 16 TYR HD1 . 34008 1 136 . 1 1 16 16 TYR HD2 H 1 6.610 0.020 . 1 . . . . 16 TYR HD2 . 34008 1 137 . 1 1 16 16 TYR HE1 H 1 5.999 0.020 . 1 . . . . 16 TYR HE1 . 34008 1 138 . 1 1 16 16 TYR HE2 H 1 5.999 0.020 . 1 . . . . 16 TYR HE2 . 34008 1 139 . 1 1 16 16 TYR CB C 13 41.263 0.400 . 1 . . . . 16 TYR CB . 34008 1 140 . 1 1 16 16 TYR CD1 C 13 132.795 0.400 . 3 . . . . 16 TYR CD1 . 34008 1 141 . 1 1 16 16 TYR CE1 C 13 117.171 0.400 . 3 . . . . 16 TYR CE1 . 34008 1 142 . 1 1 16 16 TYR N N 15 116.687 0.400 . 1 . . . . 16 TYR N . 34008 1 143 . 1 1 17 17 CYS H H 1 8.547 0.020 . 1 . . . . 17 CYS H . 34008 1 144 . 1 1 17 17 CYS HA H 1 4.585 0.020 . 1 . . . . 17 CYS HA . 34008 1 145 . 1 1 17 17 CYS HB2 H 1 2.998 0.020 . 2 . . . . 17 CYS HB2 . 34008 1 146 . 1 1 17 17 CYS HB3 H 1 2.871 0.020 . 2 . . . . 17 CYS HB3 . 34008 1 147 . 1 1 17 17 CYS CB C 13 44.309 0.400 . 1 . . . . 17 CYS CB . 34008 1 148 . 1 1 17 17 CYS N N 15 125.706 0.400 . 1 . . . . 17 CYS N . 34008 1 149 . 1 1 18 18 GLU H H 1 8.744 0.020 . 1 . . . . 18 GLU H . 34008 1 150 . 1 1 18 18 GLU HA H 1 4.539 0.020 . 1 . . . . 18 GLU HA . 34008 1 151 . 1 1 18 18 GLU HB2 H 1 1.956 0.020 . 2 . . . . 18 GLU HB2 . 34008 1 152 . 1 1 18 18 GLU HB3 H 1 1.825 0.020 . 2 . . . . 18 GLU HB3 . 34008 1 153 . 1 1 18 18 GLU HG2 H 1 2.104 0.020 . 2 . . . . 18 GLU HG2 . 34008 1 154 . 1 1 18 18 GLU HG3 H 1 2.054 0.020 . 2 . . . . 18 GLU HG3 . 34008 1 155 . 1 1 18 18 GLU CB C 13 33.675 0.400 . 1 . . . . 18 GLU CB . 34008 1 156 . 1 1 18 18 GLU CG C 13 33.602 0.400 . 1 . . . . 18 GLU CG . 34008 1 157 . 1 1 18 18 GLU N N 15 124.605 0.400 . 1 . . . . 18 GLU N . 34008 1 158 . 1 1 19 19 GLY H H 1 8.750 0.020 . 1 . . . . 19 GLY H . 34008 1 159 . 1 1 19 19 GLY HA2 H 1 4.423 0.020 . 2 . . . . 19 GLY HA2 . 34008 1 160 . 1 1 19 19 GLY HA3 H 1 3.618 0.020 . 2 . . . . 19 GLY HA3 . 34008 1 161 . 1 1 19 19 GLY CA C 13 45.511 0.400 . 1 . . . . 19 GLY CA . 34008 1 162 . 1 1 19 19 GLY N N 15 114.612 0.400 . 1 . . . . 19 GLY N . 34008 1 163 . 1 1 20 20 ALA H H 1 8.436 0.020 . 1 . . . . 20 ALA H . 34008 1 164 . 1 1 20 20 ALA HA H 1 4.562 0.020 . 1 . . . . 20 ALA HA . 34008 1 165 . 1 1 20 20 ALA HB1 H 1 1.395 0.020 . 1 . . . . 20 ALA HB1 . 34008 1 166 . 1 1 20 20 ALA HB2 H 1 1.395 0.020 . 1 . . . . 20 ALA HB2 . 34008 1 167 . 1 1 20 20 ALA HB3 H 1 1.395 0.020 . 1 . . . . 20 ALA HB3 . 34008 1 168 . 1 1 20 20 ALA CB C 13 18.711 0.400 . 1 . . . . 20 ALA CB . 34008 1 169 . 1 1 20 20 ALA N N 15 121.022 0.400 . 1 . . . . 20 ALA N . 34008 1 170 . 1 1 21 21 ARG H H 1 7.681 0.020 . 1 . . . . 21 ARG H . 34008 1 171 . 1 1 21 21 ARG HA H 1 4.291 0.020 . 1 . . . . 21 ARG HA . 34008 1 172 . 1 1 21 21 ARG HB2 H 1 1.709 0.020 . 2 . . . . 21 ARG HB2 . 34008 1 173 . 1 1 21 21 ARG HB3 H 1 1.744 0.020 . 2 . . . . 21 ARG HB3 . 34008 1 174 . 1 1 21 21 ARG HG2 H 1 1.607 0.020 . 2 . . . . 21 ARG HG2 . 34008 1 175 . 1 1 21 21 ARG HG3 H 1 1.607 0.020 . 2 . . . . 21 ARG HG3 . 34008 1 176 . 1 1 21 21 ARG HD2 H 1 3.150 0.020 . 2 . . . . 21 ARG HD2 . 34008 1 177 . 1 1 21 21 ARG HD3 H 1 3.150 0.020 . 2 . . . . 21 ARG HD3 . 34008 1 178 . 1 1 21 21 ARG HE H 1 7.121 0.020 . 1 . . . . 21 ARG HE . 34008 1 179 . 1 1 21 21 ARG CA C 13 55.239 0.400 . 1 . . . . 21 ARG CA . 34008 1 180 . 1 1 21 21 ARG CB C 13 30.879 0.400 . 1 . . . . 21 ARG CB . 34008 1 181 . 1 1 21 21 ARG CG C 13 28.684 0.400 . 1 . . . . 21 ARG CG . 34008 1 182 . 1 1 21 21 ARG CD C 13 42.921 0.400 . 1 . . . . 21 ARG CD . 34008 1 183 . 1 1 21 21 ARG N N 15 119.684 0.400 . 1 . . . . 21 ARG N . 34008 1 184 . 1 1 21 21 ARG NE N 15 84.955 0.400 . 1 . . . . 21 ARG NE . 34008 1 185 . 1 1 22 22 CYS H H 1 8.565 0.020 . 1 . . . . 22 CYS H . 34008 1 186 . 1 1 22 22 CYS HA H 1 4.462 0.020 . 1 . . . . 22 CYS HA . 34008 1 187 . 1 1 22 22 CYS HB2 H 1 2.786 0.020 . 2 . . . . 22 CYS HB2 . 34008 1 188 . 1 1 22 22 CYS HB3 H 1 2.557 0.020 . 2 . . . . 22 CYS HB3 . 34008 1 189 . 1 1 22 22 CYS CB C 13 37.152 0.400 . 1 . . . . 22 CYS CB . 34008 1 190 . 1 1 22 22 CYS N N 15 119.490 0.400 . 1 . . . . 22 CYS N . 34008 1 191 . 1 1 23 23 GLU H H 1 7.766 0.020 . 1 . . . . 23 GLU H . 34008 1 192 . 1 1 23 23 GLU HA H 1 4.266 0.020 . 1 . . . . 23 GLU HA . 34008 1 193 . 1 1 23 23 GLU HB2 H 1 2.095 0.020 . 2 . . . . 23 GLU HB2 . 34008 1 194 . 1 1 23 23 GLU HB3 H 1 1.907 0.020 . 2 . . . . 23 GLU HB3 . 34008 1 195 . 1 1 23 23 GLU HG2 H 1 2.446 0.020 . 2 . . . . 23 GLU HG2 . 34008 1 196 . 1 1 23 23 GLU CA C 13 55.158 0.400 . 1 . . . . 23 GLU CA . 34008 1 197 . 1 1 23 23 GLU CB C 13 29.182 0.400 . 1 . . . . 23 GLU CB . 34008 1 198 . 1 1 23 23 GLU CG C 13 32.719 0.400 . 1 . . . . 23 GLU CG . 34008 1 199 . 1 1 23 23 GLU N N 15 121.696 0.400 . 1 . . . . 23 GLU N . 34008 1 200 . 1 1 24 24 SER H H 1 8.406 0.020 . 1 . . . . 24 SER H . 34008 1 201 . 1 1 24 24 SER HA H 1 4.231 0.020 . 1 . . . . 24 SER HA . 34008 1 202 . 1 1 24 24 SER HB2 H 1 3.875 0.020 . 2 . . . . 24 SER HB2 . 34008 1 203 . 1 1 24 24 SER HB3 H 1 3.875 0.020 . 2 . . . . 24 SER HB3 . 34008 1 204 . 1 1 24 24 SER CA C 13 60.406 0.400 . 1 . . . . 24 SER CA . 34008 1 205 . 1 1 24 24 SER CB C 13 62.383 0.400 . 1 . . . . 24 SER CB . 34008 1 206 . 1 1 24 24 SER N N 15 114.806 0.400 . 1 . . . . 24 SER N . 34008 1 207 . 1 1 25 25 GLY H H 1 8.802 0.020 . 1 . . . . 25 GLY H . 34008 1 208 . 1 1 25 25 GLY HA2 H 1 4.272 0.020 . 2 . . . . 25 GLY HA2 . 34008 1 209 . 1 1 25 25 GLY HA3 H 1 3.564 0.020 . 2 . . . . 25 GLY HA3 . 34008 1 210 . 1 1 25 25 GLY CA C 13 44.499 0.400 . 1 . . . . 25 GLY CA . 34008 1 211 . 1 1 25 25 GLY N N 15 113.695 0.400 . 1 . . . . 25 GLY N . 34008 1 212 . 1 1 26 26 PHE H H 1 8.413 0.020 . 1 . . . . 26 PHE H . 34008 1 213 . 1 1 26 26 PHE HA H 1 5.038 0.020 . 1 . . . . 26 PHE HA . 34008 1 214 . 1 1 26 26 PHE HB2 H 1 3.330 0.020 . 2 . . . . 26 PHE HB2 . 34008 1 215 . 1 1 26 26 PHE HB3 H 1 2.483 0.020 . 2 . . . . 26 PHE HB3 . 34008 1 216 . 1 1 26 26 PHE HD1 H 1 6.874 0.020 . 1 . . . . 26 PHE HD1 . 34008 1 217 . 1 1 26 26 PHE HD2 H 1 6.874 0.020 . 1 . . . . 26 PHE HD2 . 34008 1 218 . 1 1 26 26 PHE HE1 H 1 7.456 0.020 . 1 . . . . 26 PHE HE1 . 34008 1 219 . 1 1 26 26 PHE HE2 H 1 7.456 0.020 . 1 . . . . 26 PHE HE2 . 34008 1 220 . 1 1 26 26 PHE HZ H 1 7.287 0.020 . 1 . . . . 26 PHE HZ . 34008 1 221 . 1 1 26 26 PHE CA C 13 56.032 0.400 . 1 . . . . 26 PHE CA . 34008 1 222 . 1 1 26 26 PHE CB C 13 41.395 0.400 . 1 . . . . 26 PHE CB . 34008 1 223 . 1 1 26 26 PHE CD1 C 13 131.349 0.400 . 3 . . . . 26 PHE CD1 . 34008 1 224 . 1 1 26 26 PHE CE1 C 13 131.181 0.400 . 3 . . . . 26 PHE CE1 . 34008 1 225 . 1 1 26 26 PHE CZ C 13 129.834 0.400 . 1 . . . . 26 PHE CZ . 34008 1 226 . 1 1 26 26 PHE N N 15 120.186 0.400 . 1 . . . . 26 PHE N . 34008 1 227 . 1 1 27 27 HIS H H 1 8.975 0.020 . 1 . . . . 27 HIS H . 34008 1 228 . 1 1 27 27 HIS HA H 1 5.097 0.020 . 1 . . . . 27 HIS HA . 34008 1 229 . 1 1 27 27 HIS HB2 H 1 3.272 0.020 . 2 . . . . 27 HIS HB2 . 34008 1 230 . 1 1 27 27 HIS HB3 H 1 3.137 0.020 . 2 . . . . 27 HIS HB3 . 34008 1 231 . 1 1 27 27 HIS HD2 H 1 7.119 0.020 . 1 . . . . 27 HIS HD2 . 34008 1 232 . 1 1 27 27 HIS HE1 H 1 8.356 0.020 . 1 . . . . 27 HIS HE1 . 34008 1 233 . 1 1 27 27 HIS CA C 13 53.201 0.400 . 1 . . . . 27 HIS CA . 34008 1 234 . 1 1 27 27 HIS CB C 13 31.161 0.400 . 1 . . . . 27 HIS CB . 34008 1 235 . 1 1 27 27 HIS CD2 C 13 120.087 0.400 . 1 . . . . 27 HIS CD2 . 34008 1 236 . 1 1 27 27 HIS CE1 C 13 135.736 0.400 . 1 . . . . 27 HIS CE1 . 34008 1 237 . 1 1 27 27 HIS N N 15 114.306 0.400 . 1 . . . . 27 HIS N . 34008 1 238 . 1 1 28 28 ASP H H 1 9.038 0.020 . 1 . . . . 28 ASP H . 34008 1 239 . 1 1 28 28 ASP HA H 1 4.538 0.020 . 1 . . . . 28 ASP HA . 34008 1 240 . 1 1 28 28 ASP HB2 H 1 2.873 0.020 . 2 . . . . 28 ASP HB2 . 34008 1 241 . 1 1 28 28 ASP HB3 H 1 2.659 0.020 . 2 . . . . 28 ASP HB3 . 34008 1 242 . 1 1 28 28 ASP CB C 13 40.759 0.400 . 1 . . . . 28 ASP CB . 34008 1 243 . 1 1 28 28 ASP N N 15 123.777 0.400 . 1 . . . . 28 ASP N . 34008 1 244 . 1 1 29 29 CYS H H 1 9.106 0.020 . 1 . . . . 29 CYS H . 34008 1 245 . 1 1 29 29 CYS HA H 1 5.550 0.020 . 1 . . . . 29 CYS HA . 34008 1 246 . 1 1 29 29 CYS HB2 H 1 3.631 0.020 . 2 . . . . 29 CYS HB2 . 34008 1 247 . 1 1 29 29 CYS HB3 H 1 2.933 0.020 . 2 . . . . 29 CYS HB3 . 34008 1 248 . 1 1 29 29 CYS CA C 13 53.201 0.400 . 1 . . . . 29 CYS CA . 34008 1 249 . 1 1 29 29 CYS CB C 13 40.460 0.400 . 1 . . . . 29 CYS CB . 34008 1 250 . 1 1 29 29 CYS N N 15 125.343 0.400 . 1 . . . . 29 CYS N . 34008 1 251 . 1 1 30 30 GLY H H 1 8.933 0.020 . 1 . . . . 30 GLY H . 34008 1 252 . 1 1 30 30 GLY HA2 H 1 4.399 0.020 . 2 . . . . 30 GLY HA2 . 34008 1 253 . 1 1 30 30 GLY HA3 H 1 3.936 0.020 . 2 . . . . 30 GLY HA3 . 34008 1 254 . 1 1 30 30 GLY CA C 13 46.429 0.400 . 1 . . . . 30 GLY CA . 34008 1 255 . 1 1 30 30 GLY N N 15 110.182 0.400 . 1 . . . . 30 GLY N . 34008 1 256 . 1 1 31 31 SER H H 1 8.491 0.020 . 1 . . . . 31 SER H . 34008 1 257 . 1 1 31 31 SER HA H 1 4.229 0.020 . 1 . . . . 31 SER HA . 34008 1 258 . 1 1 31 31 SER HB2 H 1 3.871 0.020 . 2 . . . . 31 SER HB2 . 34008 1 259 . 1 1 31 31 SER HB3 H 1 3.871 0.020 . 2 . . . . 31 SER HB3 . 34008 1 260 . 1 1 31 31 SER CB C 13 62.233 0.400 . 1 . . . . 31 SER CB . 34008 1 261 . 1 1 31 31 SER N N 15 114.296 0.400 . 1 . . . . 31 SER N . 34008 1 262 . 1 1 32 32 ASP H H 1 7.717 0.020 . 1 . . . . 32 ASP H . 34008 1 263 . 1 1 32 32 ASP HA H 1 5.020 0.020 . 1 . . . . 32 ASP HA . 34008 1 264 . 1 1 32 32 ASP HB2 H 1 3.096 0.020 . 2 . . . . 32 ASP HB2 . 34008 1 265 . 1 1 32 32 ASP HB3 H 1 2.574 0.020 . 2 . . . . 32 ASP HB3 . 34008 1 266 . 1 1 32 32 ASP CA C 13 52.359 0.400 . 1 . . . . 32 ASP CA . 34008 1 267 . 1 1 32 32 ASP CB C 13 38.446 0.400 . 1 . . . . 32 ASP CB . 34008 1 268 . 1 1 32 32 ASP N N 15 115.748 0.400 . 1 . . . . 32 ASP N . 34008 1 269 . 1 1 33 33 HIS H H 1 7.569 0.020 . 1 . . . . 33 HIS H . 34008 1 270 . 1 1 33 33 HIS HA H 1 6.103 0.020 . 1 . . . . 33 HIS HA . 34008 1 271 . 1 1 33 33 HIS HB2 H 1 2.665 0.020 . 2 . . . . 33 HIS HB2 . 34008 1 272 . 1 1 33 33 HIS HB3 H 1 2.605 0.020 . 2 . . . . 33 HIS HB3 . 34008 1 273 . 1 1 33 33 HIS HD2 H 1 6.965 0.020 . 1 . . . . 33 HIS HD2 . 34008 1 274 . 1 1 33 33 HIS HE1 H 1 8.640 0.020 . 1 . . . . 33 HIS HE1 . 34008 1 275 . 1 1 33 33 HIS CA C 13 54.395 0.400 . 1 . . . . 33 HIS CA . 34008 1 276 . 1 1 33 33 HIS CB C 13 33.875 0.400 . 1 . . . . 33 HIS CB . 34008 1 277 . 1 1 33 33 HIS CD2 C 13 118.675 0.400 . 1 . . . . 33 HIS CD2 . 34008 1 278 . 1 1 33 33 HIS CE1 C 13 136.100 0.400 . 1 . . . . 33 HIS CE1 . 34008 1 279 . 1 1 33 33 HIS N N 15 117.299 0.400 . 1 . . . . 33 HIS N . 34008 1 280 . 1 1 34 34 TRP H H 1 8.426 0.020 . 1 . . . . 34 TRP H . 34008 1 281 . 1 1 34 34 TRP HA H 1 5.170 0.020 . 1 . . . . 34 TRP HA . 34008 1 282 . 1 1 34 34 TRP HB2 H 1 3.440 0.020 . 2 . . . . 34 TRP HB2 . 34008 1 283 . 1 1 34 34 TRP HB3 H 1 2.946 0.020 . 2 . . . . 34 TRP HB3 . 34008 1 284 . 1 1 34 34 TRP HD1 H 1 6.871 0.020 . 1 . . . . 34 TRP HD1 . 34008 1 285 . 1 1 34 34 TRP HE1 H 1 10.385 0.020 . 1 . . . . 34 TRP HE1 . 34008 1 286 . 1 1 34 34 TRP HE3 H 1 7.249 0.020 . 1 . . . . 34 TRP HE3 . 34008 1 287 . 1 1 34 34 TRP HZ2 H 1 7.318 0.020 . 1 . . . . 34 TRP HZ2 . 34008 1 288 . 1 1 34 34 TRP HH2 H 1 6.938 0.020 . 1 . . . . 34 TRP HH2 . 34008 1 289 . 1 1 34 34 TRP CA C 13 54.317 0.400 . 1 . . . . 34 TRP CA . 34008 1 290 . 1 1 34 34 TRP CB C 13 30.917 0.400 . 1 . . . . 34 TRP CB . 34008 1 291 . 1 1 34 34 TRP CD1 C 13 127.741 0.400 . 1 . . . . 34 TRP CD1 . 34008 1 292 . 1 1 34 34 TRP CE3 C 13 120.090 0.400 . 1 . . . . 34 TRP CE3 . 34008 1 293 . 1 1 34 34 TRP CZ2 C 13 114.004 0.400 . 1 . . . . 34 TRP CZ2 . 34008 1 294 . 1 1 34 34 TRP CH2 C 13 121.559 0.400 . 1 . . . . 34 TRP CH2 . 34008 1 295 . 1 1 34 34 TRP N N 15 119.316 0.400 . 1 . . . . 34 TRP N . 34008 1 296 . 1 1 34 34 TRP NE1 N 15 130.176 0.400 . 1 . . . . 34 TRP NE1 . 34008 1 297 . 1 1 35 35 CYS H H 1 8.853 0.020 . 1 . . . . 35 CYS H . 34008 1 298 . 1 1 35 35 CYS HA H 1 4.560 0.020 . 1 . . . . 35 CYS HA . 34008 1 299 . 1 1 35 35 CYS HB2 H 1 3.349 0.020 . 2 . . . . 35 CYS HB2 . 34008 1 300 . 1 1 35 35 CYS HB3 H 1 2.828 0.020 . 2 . . . . 35 CYS HB3 . 34008 1 301 . 1 1 35 35 CYS CB C 13 46.598 0.400 . 1 . . . . 35 CYS CB . 34008 1 302 . 1 1 35 35 CYS N N 15 118.736 0.400 . 1 . . . . 35 CYS N . 34008 1 303 . 1 1 36 36 ASP H H 1 8.317 0.020 . 1 . . . . 36 ASP H . 34008 1 304 . 1 1 36 36 ASP HA H 1 4.532 0.020 . 1 . . . . 36 ASP HA . 34008 1 305 . 1 1 36 36 ASP HB2 H 1 2.677 0.020 . 2 . . . . 36 ASP HB2 . 34008 1 306 . 1 1 36 36 ASP HB3 H 1 2.811 0.020 . 2 . . . . 36 ASP HB3 . 34008 1 307 . 1 1 36 36 ASP CB C 13 40.330 0.400 . 1 . . . . 36 ASP CB . 34008 1 308 . 1 1 36 36 ASP N N 15 120.331 0.400 . 1 . . . . 36 ASP N . 34008 1 309 . 1 1 37 37 ALA H H 1 8.418 0.020 . 1 . . . . 37 ALA H . 34008 1 310 . 1 1 37 37 ALA HA H 1 4.539 0.020 . 1 . . . . 37 ALA HA . 34008 1 311 . 1 1 37 37 ALA HB1 H 1 1.250 0.020 . 1 . . . . 37 ALA HB1 . 34008 1 312 . 1 1 37 37 ALA HB2 H 1 1.250 0.020 . 1 . . . . 37 ALA HB2 . 34008 1 313 . 1 1 37 37 ALA HB3 H 1 1.250 0.020 . 1 . . . . 37 ALA HB3 . 34008 1 314 . 1 1 37 37 ALA CB C 13 18.258 0.400 . 1 . . . . 37 ALA CB . 34008 1 315 . 1 1 37 37 ALA N N 15 121.146 0.400 . 1 . . . . 37 ALA N . 34008 1 316 . 1 1 38 38 SER H H 1 8.574 0.020 . 1 . . . . 38 SER H . 34008 1 317 . 1 1 38 38 SER HA H 1 4.214 0.020 . 1 . . . . 38 SER HA . 34008 1 318 . 1 1 38 38 SER HB2 H 1 3.909 0.020 . 2 . . . . 38 SER HB2 . 34008 1 319 . 1 1 38 38 SER HB3 H 1 3.909 0.020 . 2 . . . . 38 SER HB3 . 34008 1 320 . 1 1 38 38 SER CA C 13 59.980 0.400 . 1 . . . . 38 SER CA . 34008 1 321 . 1 1 38 38 SER CB C 13 62.564 0.400 . 1 . . . . 38 SER CB . 34008 1 322 . 1 1 38 38 SER N N 15 119.426 0.400 . 1 . . . . 38 SER N . 34008 1 323 . 1 1 39 39 GLY H H 1 8.647 0.020 . 1 . . . . 39 GLY H . 34008 1 324 . 1 1 39 39 GLY HA2 H 1 3.997 0.020 . 2 . . . . 39 GLY HA2 . 34008 1 325 . 1 1 39 39 GLY HA3 H 1 3.877 0.020 . 2 . . . . 39 GLY HA3 . 34008 1 326 . 1 1 39 39 GLY CA C 13 44.836 0.400 . 1 . . . . 39 GLY CA . 34008 1 327 . 1 1 39 39 GLY N N 15 111.271 0.400 . 1 . . . . 39 GLY N . 34008 1 328 . 1 1 40 40 ASP H H 1 7.561 0.020 . 1 . . . . 40 ASP H . 34008 1 329 . 1 1 40 40 ASP HA H 1 4.911 0.020 . 1 . . . . 40 ASP HA . 34008 1 330 . 1 1 40 40 ASP HB2 H 1 2.889 0.020 . 2 . . . . 40 ASP HB2 . 34008 1 331 . 1 1 40 40 ASP HB3 H 1 2.381 0.020 . 2 . . . . 40 ASP HB3 . 34008 1 332 . 1 1 40 40 ASP CA C 13 51.575 0.400 . 1 . . . . 40 ASP CA . 34008 1 333 . 1 1 40 40 ASP CB C 13 39.151 0.400 . 1 . . . . 40 ASP CB . 34008 1 334 . 1 1 40 40 ASP N N 15 118.565 0.400 . 1 . . . . 40 ASP N . 34008 1 335 . 1 1 41 41 ARG H H 1 8.664 0.020 . 1 . . . . 41 ARG H . 34008 1 336 . 1 1 41 41 ARG HA H 1 4.617 0.020 . 1 . . . . 41 ARG HA . 34008 1 337 . 1 1 41 41 ARG HB2 H 1 1.761 0.020 . 2 . . . . 41 ARG HB2 . 34008 1 338 . 1 1 41 41 ARG HB3 H 1 1.673 0.020 . 2 . . . . 41 ARG HB3 . 34008 1 339 . 1 1 41 41 ARG HG2 H 1 1.574 0.020 . 2 . . . . 41 ARG HG2 . 34008 1 340 . 1 1 41 41 ARG HD2 H 1 3.024 0.020 . 2 . . . . 41 ARG HD2 . 34008 1 341 . 1 1 41 41 ARG HD3 H 1 3.213 0.020 . 2 . . . . 41 ARG HD3 . 34008 1 342 . 1 1 41 41 ARG HE H 1 7.763 0.020 . 1 . . . . 41 ARG HE . 34008 1 343 . 1 1 41 41 ARG HH11 H 1 6.656 0.020 . 2 . . . . 41 ARG HH11 . 34008 1 344 . 1 1 41 41 ARG HH12 H 1 6.656 0.020 . 2 . . . . 41 ARG HH12 . 34008 1 345 . 1 1 41 41 ARG CB C 13 33.047 0.400 . 1 . . . . 41 ARG CB . 34008 1 346 . 1 1 41 41 ARG CG C 13 26.326 0.400 . 1 . . . . 41 ARG CG . 34008 1 347 . 1 1 41 41 ARG CD C 13 42.638 0.400 . 1 . . . . 41 ARG CD . 34008 1 348 . 1 1 41 41 ARG N N 15 118.368 0.400 . 1 . . . . 41 ARG N . 34008 1 349 . 1 1 41 41 ARG NE N 15 85.397 0.400 . 1 . . . . 41 ARG NE . 34008 1 350 . 1 1 42 42 CYS H H 1 8.140 0.020 . 1 . . . . 42 CYS H . 34008 1 351 . 1 1 42 42 CYS HA H 1 4.382 0.020 . 1 . . . . 42 CYS HA . 34008 1 352 . 1 1 42 42 CYS HB2 H 1 2.431 0.020 . 2 . . . . 42 CYS HB2 . 34008 1 353 . 1 1 42 42 CYS HB3 H 1 2.401 0.020 . 2 . . . . 42 CYS HB3 . 34008 1 354 . 1 1 42 42 CYS CA C 13 54.901 0.400 . 1 . . . . 42 CYS CA . 34008 1 355 . 1 1 42 42 CYS CB C 13 39.257 0.400 . 1 . . . . 42 CYS CB . 34008 1 356 . 1 1 42 42 CYS N N 15 121.599 0.400 . 1 . . . . 42 CYS N . 34008 1 357 . 1 1 43 43 CYS H H 1 9.105 0.020 . 1 . . . . 43 CYS H . 34008 1 358 . 1 1 43 43 CYS HA H 1 4.854 0.020 . 1 . . . . 43 CYS HA . 34008 1 359 . 1 1 43 43 CYS HB2 H 1 2.279 0.020 . 2 . . . . 43 CYS HB2 . 34008 1 360 . 1 1 43 43 CYS HB3 H 1 2.021 0.020 . 2 . . . . 43 CYS HB3 . 34008 1 361 . 1 1 43 43 CYS CB C 13 41.559 0.400 . 1 . . . . 43 CYS CB . 34008 1 362 . 1 1 43 43 CYS N N 15 129.647 0.400 . 1 . . . . 43 CYS N . 34008 1 363 . 1 1 44 44 CYS H H 1 9.268 0.020 . 1 . . . . 44 CYS H . 34008 1 364 . 1 1 44 44 CYS HA H 1 5.344 0.020 . 1 . . . . 44 CYS HA . 34008 1 365 . 1 1 44 44 CYS HB2 H 1 2.560 0.020 . 2 . . . . 44 CYS HB2 . 34008 1 366 . 1 1 44 44 CYS HB3 H 1 2.157 0.020 . 2 . . . . 44 CYS HB3 . 34008 1 367 . 1 1 44 44 CYS CA C 13 57.294 0.400 . 1 . . . . 44 CYS CA . 34008 1 368 . 1 1 44 44 CYS CB C 13 38.159 0.400 . 1 . . . . 44 CYS CB . 34008 1 369 . 1 1 44 44 CYS N N 15 121.547 0.400 . 1 . . . . 44 CYS N . 34008 1 370 . 1 1 45 45 ALA H H 1 7.725 0.020 . 1 . . . . 45 ALA H . 34008 1 371 . 1 1 45 45 ALA HA H 1 3.551 0.020 . 1 . . . . 45 ALA HA . 34008 1 372 . 1 1 45 45 ALA HB1 H 1 0.998 0.020 . 1 . . . . 45 ALA HB1 . 34008 1 373 . 1 1 45 45 ALA HB2 H 1 0.998 0.020 . 1 . . . . 45 ALA HB2 . 34008 1 374 . 1 1 45 45 ALA HB3 H 1 0.998 0.020 . 1 . . . . 45 ALA HB3 . 34008 1 375 . 1 1 45 45 ALA CA C 13 51.451 0.400 . 1 . . . . 45 ALA CA . 34008 1 376 . 1 1 45 45 ALA CB C 13 17.979 0.400 . 1 . . . . 45 ALA CB . 34008 1 377 . 1 1 45 45 ALA N N 15 127.067 0.400 . 1 . . . . 45 ALA N . 34008 1 stop_ save_