data_25836 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25836 _Entry.Title ; NMR structure of OtTx1a - ICK ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-10-05 _Entry.Accession_date 2015-10-05 _Entry.Last_release_date 2016-10-13 _Entry.Original_release_date 2016-10-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Kirill Nadezhdin . . . . 25836 2 Daria Romanovskaya . . . . 25836 3 Maria Sachkova . . . . 25836 4 Alexander Vassilevski . . . . 25836 5 Evgeny Grishin . . . . 25836 6 Sergey Kovalchuk . . . . 25836 7 Alexander Arseniev . . . . 25836 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25836 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'C - terminal end' . 25836 'NMR structure' . 25836 'Spider venom' . 25836 'spider toxin' . 25836 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25836 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 130 25836 '15N chemical shifts' 55 25836 '1H chemical shifts' 290 25836 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 . . 2016-10-13 . original BMRB . 25836 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25835 'OtTx1a - AMP in DPC micelles' 25836 PDB 2N86 'BRMB Entry Tracking System' 25836 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25836 _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 OtTx1a - AMP in DPC micelles ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Kirill Nadezhdin . . . . 25836 1 2 Daria Romanovskaya . . . . 25836 1 3 Maria Sachkova . . . . 25836 1 4 Alexander Vassilevski . . . . 25836 1 5 Evgeny Grishin . . . . 25836 1 6 Sergey Kovalchuk . . . . 25836 1 7 Evgeny Kovalchuk . . . . 25836 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25836 _Assembly.ID 1 _Assembly.Name 'OtTx1a - ICK' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25836 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25836 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; GTPVGNNKCWAIGTTCSDDC DCCPEHHCHCPAGKWLPGLF RCTCQVTESDKVNKCPPAE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6373.258 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP P86716 . SPN1A_OXYTA . . . . . . . . . . . . . . 25836 1 stop_ 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 GLY . 25836 1 2 2 THR . 25836 1 3 3 PRO . 25836 1 4 4 VAL . 25836 1 5 5 GLY . 25836 1 6 6 ASN . 25836 1 7 7 ASN . 25836 1 8 8 LYS . 25836 1 9 9 CYS . 25836 1 10 10 TRP . 25836 1 11 11 ALA . 25836 1 12 12 ILE . 25836 1 13 13 GLY . 25836 1 14 14 THR . 25836 1 15 15 THR . 25836 1 16 16 CYS . 25836 1 17 17 SER . 25836 1 18 18 ASP . 25836 1 19 19 ASP . 25836 1 20 20 CYS . 25836 1 21 21 ASP . 25836 1 22 22 CYS . 25836 1 23 23 CYS . 25836 1 24 24 PRO . 25836 1 25 25 GLU . 25836 1 26 26 HIS . 25836 1 27 27 HIS . 25836 1 28 28 CYS . 25836 1 29 29 HIS . 25836 1 30 30 CYS . 25836 1 31 31 PRO . 25836 1 32 32 ALA . 25836 1 33 33 GLY . 25836 1 34 34 LYS . 25836 1 35 35 TRP . 25836 1 36 36 LEU . 25836 1 37 37 PRO . 25836 1 38 38 GLY . 25836 1 39 39 LEU . 25836 1 40 40 PHE . 25836 1 41 41 ARG . 25836 1 42 42 CYS . 25836 1 43 43 THR . 25836 1 44 44 CYS . 25836 1 45 45 GLN . 25836 1 46 46 VAL . 25836 1 47 47 THR . 25836 1 48 48 GLU . 25836 1 49 49 SER . 25836 1 50 50 ASP . 25836 1 51 51 LYS . 25836 1 52 52 VAL . 25836 1 53 53 ASN . 25836 1 54 54 LYS . 25836 1 55 55 CYS . 25836 1 56 56 PRO . 25836 1 57 57 PRO . 25836 1 58 58 ALA . 25836 1 59 59 GLU . 25836 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 . GLY 1 1 25836 1 . THR 2 2 25836 1 . PRO 3 3 25836 1 . VAL 4 4 25836 1 . GLY 5 5 25836 1 . ASN 6 6 25836 1 . ASN 7 7 25836 1 . LYS 8 8 25836 1 . CYS 9 9 25836 1 . TRP 10 10 25836 1 . ALA 11 11 25836 1 . ILE 12 12 25836 1 . GLY 13 13 25836 1 . THR 14 14 25836 1 . THR 15 15 25836 1 . CYS 16 16 25836 1 . SER 17 17 25836 1 . ASP 18 18 25836 1 . ASP 19 19 25836 1 . CYS 20 20 25836 1 . ASP 21 21 25836 1 . CYS 22 22 25836 1 . CYS 23 23 25836 1 . PRO 24 24 25836 1 . GLU 25 25 25836 1 . HIS 26 26 25836 1 . HIS 27 27 25836 1 . CYS 28 28 25836 1 . HIS 29 29 25836 1 . CYS 30 30 25836 1 . PRO 31 31 25836 1 . ALA 32 32 25836 1 . GLY 33 33 25836 1 . LYS 34 34 25836 1 . TRP 35 35 25836 1 . LEU 36 36 25836 1 . PRO 37 37 25836 1 . GLY 38 38 25836 1 . LEU 39 39 25836 1 . PHE 40 40 25836 1 . ARG 41 41 25836 1 . CYS 42 42 25836 1 . THR 43 43 25836 1 . CYS 44 44 25836 1 . GLN 45 45 25836 1 . VAL 46 46 25836 1 . THR 47 47 25836 1 . GLU 48 48 25836 1 . SER 49 49 25836 1 . ASP 50 50 25836 1 . LYS 51 51 25836 1 . VAL 52 52 25836 1 . ASN 53 53 25836 1 . LYS 54 54 25836 1 . CYS 55 55 25836 1 . PRO 56 56 25836 1 . PRO 57 57 25836 1 . ALA 58 58 25836 1 . GLU 59 59 25836 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 25836 _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 . 666126 organism . 'Oxyopes Takobius' spiders . . Eukaryota Metazoa Oxyopes Takobius . . . . . . . . . . . . 'spider venom' 25836 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 25836 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-32a . . . 25836 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25836 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 15N]' . . 1 $entity . . 0.6 . . mM . . . . 25836 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25836 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25836 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 25836 _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 pH 6 . pH 25836 1 pressure 1 . atm 25836 1 temperature 313 . K 25836 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25836 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25836 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25836 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25836 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25836 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25836 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25836 _Software.ID 3 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 25836 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25836 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25836 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25836 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25836 4 'data analysis' 25836 4 processing 25836 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25836 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25836 _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 spectrometer_1 Bruker Avance . 600 . . . 25836 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 25836 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25836 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25836 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25836 1 4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25836 1 5 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25836 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25836 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25836 _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 0.00 na indirect 0.251449530 . . . . . 25836 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25836 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25836 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25836 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25836 1 2 '3D 1H-15N TOCSY' . . . 25836 1 3 '3D 1H-15N NOESY' . . . 25836 1 4 '3D HNHA' . . . 25836 1 5 '3D HNHB' . . . 25836 1 6 '2D 1H-13C HSQC' . . . 25836 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 2 2 THR H H 1 8.031 0.000 . . . . . A 2 THR H . 25836 1 2 . 1 1 2 2 THR HA H 1 4.483 0.000 . . . . . A 2 THR HA . 25836 1 3 . 1 1 2 2 THR HB H 1 4.338 0.000 . . . . . A 2 THR HB . 25836 1 4 . 1 1 2 2 THR N N 15 112.683 0.000 . . . . . A 2 THR N . 25836 1 5 . 1 1 3 3 PRO HA H 1 4.312 0.000 . . . . . A 3 PRO HA . 25836 1 6 . 1 1 3 3 PRO HB2 H 1 2.279 0.000 . . . . . A 3 PRO HB2 . 25836 1 7 . 1 1 3 3 PRO HB3 H 1 2.099 0.000 . . . . . A 3 PRO HB3 . 25836 1 8 . 1 1 3 3 PRO HG2 H 1 1.882 0.000 . . . . . A 3 PRO HG2 . 25836 1 9 . 1 1 3 3 PRO HG3 H 1 1.882 0.000 . . . . . A 3 PRO HG3 . 25836 1 10 . 1 1 3 3 PRO CA C 13 51.149 0.000 . . . . . A 3 PRO CA . 25836 1 11 . 1 1 3 3 PRO CB C 13 29.323 0.000 . . . . . A 3 PRO CB . 25836 1 12 . 1 1 3 3 PRO CG C 13 25.392 0.000 . . . . . A 3 PRO CG . 25836 1 13 . 1 1 4 4 VAL H H 1 8.113 0.000 . . . . . A 4 VAL H . 25836 1 14 . 1 1 4 4 VAL HA H 1 4.270 0.000 . . . . . A 4 VAL HA . 25836 1 15 . 1 1 4 4 VAL HB H 1 2.009 0.000 . . . . . A 4 VAL HB . 25836 1 16 . 1 1 4 4 VAL HG11 H 1 0.990 0.000 . . . . . A 4 VAL HG11 . 25836 1 17 . 1 1 4 4 VAL HG12 H 1 0.990 0.000 . . . . . A 4 VAL HG12 . 25836 1 18 . 1 1 4 4 VAL HG13 H 1 0.990 0.000 . . . . . A 4 VAL HG13 . 25836 1 19 . 1 1 4 4 VAL HG21 H 1 0.990 0.000 . . . . . A 4 VAL HG21 . 25836 1 20 . 1 1 4 4 VAL HG22 H 1 0.990 0.000 . . . . . A 4 VAL HG22 . 25836 1 21 . 1 1 4 4 VAL HG23 H 1 0.990 0.000 . . . . . A 4 VAL HG23 . 25836 1 22 . 1 1 4 4 VAL CA C 13 58.505 0.000 . . . . . A 4 VAL CA . 25836 1 23 . 1 1 4 4 VAL CB C 13 31.307 0.000 . . . . . A 4 VAL CB . 25836 1 24 . 1 1 4 4 VAL CG1 C 13 22.102 0.000 . . . . . A 4 VAL CG1 . 25836 1 25 . 1 1 4 4 VAL N N 15 120.622 0.000 . . . . . A 4 VAL N . 25836 1 26 . 1 1 5 5 GLY H H 1 8.736 0.000 . . . . . A 5 GLY H . 25836 1 27 . 1 1 5 5 GLY HA2 H 1 3.976 0.000 . . . . . A 5 GLY HA2 . 25836 1 28 . 1 1 5 5 GLY HA3 H 1 3.739 0.000 . . . . . A 5 GLY HA3 . 25836 1 29 . 1 1 5 5 GLY CA C 13 44.133 0.000 . . . . . A 5 GLY CA . 25836 1 30 . 1 1 5 5 GLY N N 15 115.132 0.000 . . . . . A 5 GLY N . 25836 1 31 . 1 1 6 6 ASN H H 1 9.148 0.000 . . . . . A 6 ASN H . 25836 1 32 . 1 1 6 6 ASN HA H 1 4.728 0.000 . . . . . A 6 ASN HA . 25836 1 33 . 1 1 6 6 ASN HB2 H 1 2.914 0.000 . . . . . A 6 ASN HB2 . 25836 1 34 . 1 1 6 6 ASN HB3 H 1 2.822 0.000 . . . . . A 6 ASN HB3 . 25836 1 35 . 1 1 6 6 ASN HD21 H 1 6.870 0.000 . . . . . A 6 ASN HD21 . 25836 1 36 . 1 1 6 6 ASN HD22 H 1 7.444 0.000 . . . . . A 6 ASN HD22 . 25836 1 37 . 1 1 6 6 ASN CA C 13 50.698 0.000 . . . . . A 6 ASN CA . 25836 1 38 . 1 1 6 6 ASN CB C 13 36.797 0.000 . . . . . A 6 ASN CB . 25836 1 39 . 1 1 6 6 ASN N N 15 123.501 0.000 . . . . . A 6 ASN N . 25836 1 40 . 1 1 6 6 ASN ND2 N 15 113.771 0.000 . . . . . A 6 ASN ND2 . 25836 1 41 . 1 1 7 7 ASN H H 1 8.515 0.000 . . . . . A 7 ASN H . 25836 1 42 . 1 1 7 7 ASN HA H 1 5.295 0.000 . . . . . A 7 ASN HA . 25836 1 43 . 1 1 7 7 ASN HB2 H 1 2.932 0.000 . . . . . A 7 ASN HB2 . 25836 1 44 . 1 1 7 7 ASN HB3 H 1 2.932 0.000 . . . . . A 7 ASN HB3 . 25836 1 45 . 1 1 7 7 ASN HD21 H 1 7.392 0.000 . . . . . A 7 ASN HD21 . 25836 1 46 . 1 1 7 7 ASN HD22 H 1 6.315 0.000 . . . . . A 7 ASN HD22 . 25836 1 47 . 1 1 7 7 ASN CA C 13 51.671 0.000 . . . . . A 7 ASN CA . 25836 1 48 . 1 1 7 7 ASN CB C 13 39.601 0.000 . . . . . A 7 ASN CB . 25836 1 49 . 1 1 7 7 ASN N N 15 118.968 0.000 . . . . . A 7 ASN N . 25836 1 50 . 1 1 7 7 ASN ND2 N 15 110.054 0.000 . . . . . A 7 ASN ND2 . 25836 1 51 . 1 1 8 8 LYS H H 1 9.294 0.000 . . . . . A 8 LYS H . 25836 1 52 . 1 1 8 8 LYS HA H 1 3.809 0.000 . . . . . A 8 LYS HA . 25836 1 53 . 1 1 8 8 LYS HB2 H 1 1.429 0.000 . . . . . A 8 LYS HB2 . 25836 1 54 . 1 1 8 8 LYS HB3 H 1 1.150 0.000 . . . . . A 8 LYS HB3 . 25836 1 55 . 1 1 8 8 LYS HG2 H 1 1.357 0.000 . . . . . A 8 LYS HG2 . 25836 1 56 . 1 1 8 8 LYS HG3 H 1 1.228 0.000 . . . . . A 8 LYS HG3 . 25836 1 57 . 1 1 8 8 LYS CA C 13 55.264 0.000 . . . . . A 8 LYS CA . 25836 1 58 . 1 1 8 8 LYS CB C 13 29.383 0.000 . . . . . A 8 LYS CB . 25836 1 59 . 1 1 8 8 LYS CG C 13 22.514 0.000 . . . . . A 8 LYS CG . 25836 1 60 . 1 1 8 8 LYS N N 15 123.142 0.000 . . . . . A 8 LYS N . 25836 1 61 . 1 1 9 9 CYS H H 1 6.690 0.000 . . . . . A 9 CYS H . 25836 1 62 . 1 1 9 9 CYS HA H 1 4.070 0.000 . . . . . A 9 CYS HA . 25836 1 63 . 1 1 9 9 CYS HB2 H 1 3.448 0.000 . . . . . A 9 CYS HB2 . 25836 1 64 . 1 1 9 9 CYS HB3 H 1 2.420 0.000 . . . . . A 9 CYS HB3 . 25836 1 65 . 1 1 9 9 CYS CA C 13 51.847 0.000 . . . . . A 9 CYS CA . 25836 1 66 . 1 1 9 9 CYS CB C 13 32.263 0.000 . . . . . A 9 CYS CB . 25836 1 67 . 1 1 9 9 CYS N N 15 111.161 0.000 . . . . . A 9 CYS N . 25836 1 68 . 1 1 10 10 TRP H H 1 8.232 0.000 . . . . . A 10 TRP H . 25836 1 69 . 1 1 10 10 TRP HA H 1 4.937 0.000 . . . . . A 10 TRP HA . 25836 1 70 . 1 1 10 10 TRP HB2 H 1 3.421 0.000 . . . . . A 10 TRP HB2 . 25836 1 71 . 1 1 10 10 TRP HB3 H 1 3.246 0.000 . . . . . A 10 TRP HB3 . 25836 1 72 . 1 1 10 10 TRP CA C 13 53.032 0.000 . . . . . A 10 TRP CA . 25836 1 73 . 1 1 10 10 TRP CB C 13 26.379 0.000 . . . . . A 10 TRP CB . 25836 1 74 . 1 1 10 10 TRP N N 15 119.159 0.000 . . . . . A 10 TRP N . 25836 1 75 . 1 1 11 11 ALA H H 1 8.159 0.000 . . . . . A 11 ALA H . 25836 1 76 . 1 1 11 11 ALA HA H 1 4.352 0.000 . . . . . A 11 ALA HA . 25836 1 77 . 1 1 11 11 ALA HB1 H 1 1.429 0.000 . . . . . A 11 ALA HB1 . 25836 1 78 . 1 1 11 11 ALA HB2 H 1 1.429 0.000 . . . . . A 11 ALA HB2 . 25836 1 79 . 1 1 11 11 ALA HB3 H 1 1.429 0.000 . . . . . A 11 ALA HB3 . 25836 1 80 . 1 1 11 11 ALA CA C 13 49.381 0.000 . . . . . A 11 ALA CA . 25836 1 81 . 1 1 11 11 ALA CB C 13 17.253 0.000 . . . . . A 11 ALA CB . 25836 1 82 . 1 1 11 11 ALA N N 15 119.150 0.000 . . . . . A 11 ALA N . 25836 1 83 . 1 1 12 12 ILE H H 1 8.448 0.000 . . . . . A 12 ILE H . 25836 1 84 . 1 1 12 12 ILE HA H 1 3.599 0.000 . . . . . A 12 ILE HA . 25836 1 85 . 1 1 12 12 ILE HB H 1 1.718 0.000 . . . . . A 12 ILE HB . 25836 1 86 . 1 1 12 12 ILE HG21 H 1 0.890 0.000 . . . . . A 12 ILE HG21 . 25836 1 87 . 1 1 12 12 ILE HG22 H 1 0.890 0.000 . . . . . A 12 ILE HG22 . 25836 1 88 . 1 1 12 12 ILE HG23 H 1 0.890 0.000 . . . . . A 12 ILE HG23 . 25836 1 89 . 1 1 12 12 ILE HD11 H 1 0.397 0.000 . . . . . A 12 ILE HD11 . 25836 1 90 . 1 1 12 12 ILE HD12 H 1 0.397 0.000 . . . . . A 12 ILE HD12 . 25836 1 91 . 1 1 12 12 ILE HD13 H 1 0.397 0.000 . . . . . A 12 ILE HD13 . 25836 1 92 . 1 1 12 12 ILE CA C 13 59.657 0.000 . . . . . A 12 ILE CA . 25836 1 93 . 1 1 12 12 ILE CB C 13 34.763 0.000 . . . . . A 12 ILE CB . 25836 1 94 . 1 1 12 12 ILE CG2 C 13 14.136 0.000 . . . . . A 12 ILE CG2 . 25836 1 95 . 1 1 12 12 ILE CD1 C 13 9.297 0.000 . . . . . A 12 ILE CD1 . 25836 1 96 . 1 1 12 12 ILE N N 15 121.974 0.000 . . . . . A 12 ILE N . 25836 1 97 . 1 1 13 13 GLY H H 1 9.649 0.000 . . . . . A 13 GLY H . 25836 1 98 . 1 1 13 13 GLY HA2 H 1 4.485 0.000 . . . . . A 13 GLY HA2 . 25836 1 99 . 1 1 13 13 GLY HA3 H 1 3.513 0.000 . . . . . A 13 GLY HA3 . 25836 1 100 . 1 1 13 13 GLY CA C 13 41.954 0.000 . . . . . A 13 GLY CA . 25836 1 101 . 1 1 13 13 GLY N N 15 114.867 0.000 . . . . . A 13 GLY N . 25836 1 102 . 1 1 14 14 THR H H 1 8.076 0.000 . . . . . A 14 THR H . 25836 1 103 . 1 1 14 14 THR HA H 1 4.049 0.000 . . . . . A 14 THR HA . 25836 1 104 . 1 1 14 14 THR HB H 1 4.157 0.000 . . . . . A 14 THR HB . 25836 1 105 . 1 1 14 14 THR HG21 H 1 1.359 0.000 . . . . . A 14 THR HG21 . 25836 1 106 . 1 1 14 14 THR HG22 H 1 1.359 0.000 . . . . . A 14 THR HG22 . 25836 1 107 . 1 1 14 14 THR HG23 H 1 1.359 0.000 . . . . . A 14 THR HG23 . 25836 1 108 . 1 1 14 14 THR CA C 13 61.464 0.000 . . . . . A 14 THR CA . 25836 1 109 . 1 1 14 14 THR CB C 13 67.426 0.000 . . . . . A 14 THR CB . 25836 1 110 . 1 1 14 14 THR CG2 C 13 19.893 0.000 . . . . . A 14 THR CG2 . 25836 1 111 . 1 1 14 14 THR N N 15 118.155 0.000 . . . . . A 14 THR N . 25836 1 112 . 1 1 15 15 THR H H 1 8.498 0.000 . . . . . A 15 THR H . 25836 1 113 . 1 1 15 15 THR HA H 1 4.824 0.000 . . . . . A 15 THR HA . 25836 1 114 . 1 1 15 15 THR HB H 1 4.115 0.000 . . . . . A 15 THR HB . 25836 1 115 . 1 1 15 15 THR HG21 H 1 1.385 0.000 . . . . . A 15 THR HG21 . 25836 1 116 . 1 1 15 15 THR HG22 H 1 1.385 0.000 . . . . . A 15 THR HG22 . 25836 1 117 . 1 1 15 15 THR HG23 H 1 1.385 0.000 . . . . . A 15 THR HG23 . 25836 1 118 . 1 1 15 15 THR CA C 13 61.148 0.000 . . . . . A 15 THR CA . 25836 1 119 . 1 1 15 15 THR CB C 13 66.798 0.000 . . . . . A 15 THR CB . 25836 1 120 . 1 1 15 15 THR CG2 C 13 18.950 0.000 . . . . . A 15 THR CG2 . 25836 1 121 . 1 1 15 15 THR N N 15 123.193 0.000 . . . . . A 15 THR N . 25836 1 122 . 1 1 16 16 CYS H H 1 8.384 0.000 . . . . . A 16 CYS H . 25836 1 123 . 1 1 16 16 CYS HA H 1 5.510 0.000 . . . . . A 16 CYS HA . 25836 1 124 . 1 1 16 16 CYS HB2 H 1 3.460 0.000 . . . . . A 16 CYS HB2 . 25836 1 125 . 1 1 16 16 CYS HB3 H 1 3.376 0.000 . . . . . A 16 CYS HB3 . 25836 1 126 . 1 1 16 16 CYS CA C 13 50.274 0.000 . . . . . A 16 CYS CA . 25836 1 127 . 1 1 16 16 CYS CB C 13 45.557 0.000 . . . . . A 16 CYS CB . 25836 1 128 . 1 1 16 16 CYS N N 15 119.932 0.000 . . . . . A 16 CYS N . 25836 1 129 . 1 1 17 17 SER H H 1 9.853 0.000 . . . . . A 17 SER H . 25836 1 130 . 1 1 17 17 SER HA H 1 4.676 0.000 . . . . . A 17 SER HA . 25836 1 131 . 1 1 17 17 SER HB2 H 1 3.877 0.000 . . . . . A 17 SER HB2 . 25836 1 132 . 1 1 17 17 SER HB3 H 1 3.877 0.000 . . . . . A 17 SER HB3 . 25836 1 133 . 1 1 17 17 SER CA C 13 56.391 0.000 . . . . . A 17 SER CA . 25836 1 134 . 1 1 17 17 SER CB C 13 62.251 0.000 . . . . . A 17 SER CB . 25836 1 135 . 1 1 17 17 SER N N 15 114.553 0.000 . . . . . A 17 SER N . 25836 1 136 . 1 1 18 18 ASP H H 1 7.767 0.000 . . . . . A 18 ASP H . 25836 1 137 . 1 1 18 18 ASP HA H 1 4.630 0.000 . . . . . A 18 ASP HA . 25836 1 138 . 1 1 18 18 ASP HB2 H 1 2.977 0.000 . . . . . A 18 ASP HB2 . 25836 1 139 . 1 1 18 18 ASP HB3 H 1 2.708 0.000 . . . . . A 18 ASP HB3 . 25836 1 140 . 1 1 18 18 ASP CA C 13 50.649 0.000 . . . . . A 18 ASP CA . 25836 1 141 . 1 1 18 18 ASP CB C 13 41.339 0.000 . . . . . A 18 ASP CB . 25836 1 142 . 1 1 18 18 ASP N N 15 119.019 0.000 . . . . . A 18 ASP N . 25836 1 143 . 1 1 19 19 ASP H H 1 8.916 0.000 . . . . . A 19 ASP H . 25836 1 144 . 1 1 19 19 ASP HA H 1 4.246 0.000 . . . . . A 19 ASP HA . 25836 1 145 . 1 1 19 19 ASP HB2 H 1 2.884 0.000 . . . . . A 19 ASP HB2 . 25836 1 146 . 1 1 19 19 ASP CA C 13 55.706 0.000 . . . . . A 19 ASP CA . 25836 1 147 . 1 1 19 19 ASP CB C 13 37.099 0.000 . . . . . A 19 ASP CB . 25836 1 148 . 1 1 19 19 ASP N N 15 121.627 0.000 . . . . . A 19 ASP N . 25836 1 149 . 1 1 20 20 CYS H H 1 9.308 0.000 . . . . . A 20 CYS H . 25836 1 150 . 1 1 20 20 CYS HA H 1 4.689 0.000 . . . . . A 20 CYS HA . 25836 1 151 . 1 1 20 20 CYS HB2 H 1 3.469 0.000 . . . . . A 20 CYS HB2 . 25836 1 152 . 1 1 20 20 CYS HB3 H 1 3.175 0.000 . . . . . A 20 CYS HB3 . 25836 1 153 . 1 1 20 20 CYS CA C 13 52.798 0.000 . . . . . A 20 CYS CA . 25836 1 154 . 1 1 20 20 CYS CB C 13 36.331 0.000 . . . . . A 20 CYS CB . 25836 1 155 . 1 1 20 20 CYS N N 15 117.427 0.000 . . . . . A 20 CYS N . 25836 1 156 . 1 1 21 21 ASP H H 1 7.897 0.000 . . . . . A 21 ASP H . 25836 1 157 . 1 1 21 21 ASP HA H 1 3.728 0.000 . . . . . A 21 ASP HA . 25836 1 158 . 1 1 21 21 ASP HB2 H 1 2.740 0.000 . . . . . A 21 ASP HB2 . 25836 1 159 . 1 1 21 21 ASP HB3 H 1 2.483 0.000 . . . . . A 21 ASP HB3 . 25836 1 160 . 1 1 21 21 ASP CA C 13 53.926 0.000 . . . . . A 21 ASP CA . 25836 1 161 . 1 1 21 21 ASP CB C 13 39.032 0.000 . . . . . A 21 ASP CB . 25836 1 162 . 1 1 21 21 ASP N N 15 120.031 0.000 . . . . . A 21 ASP N . 25836 1 163 . 1 1 22 22 CYS H H 1 7.120 0.000 . . . . . A 22 CYS H . 25836 1 164 . 1 1 22 22 CYS HA H 1 5.274 0.000 . . . . . A 22 CYS HA . 25836 1 165 . 1 1 22 22 CYS HB2 H 1 4.007 0.000 . . . . . A 22 CYS HB2 . 25836 1 166 . 1 1 22 22 CYS HB3 H 1 2.116 0.000 . . . . . A 22 CYS HB3 . 25836 1 167 . 1 1 22 22 CYS CA C 13 48.641 0.000 . . . . . A 22 CYS CA . 25836 1 168 . 1 1 22 22 CYS CB C 13 36.172 0.000 . . . . . A 22 CYS CB . 25836 1 169 . 1 1 22 22 CYS N N 15 112.949 0.000 . . . . . A 22 CYS N . 25836 1 170 . 1 1 23 23 CYS H H 1 11.256 0.000 . . . . . A 23 CYS H . 25836 1 171 . 1 1 23 23 CYS N N 15 124.612 0.000 . . . . . A 23 CYS N . 25836 1 172 . 1 1 24 24 PRO HA H 1 4.046 0.000 . . . . . A 24 PRO HA . 25836 1 173 . 1 1 24 24 PRO HB2 H 1 2.533 0.000 . . . . . A 24 PRO HB2 . 25836 1 174 . 1 1 24 24 PRO HB3 H 1 3.120 0.000 . . . . . A 24 PRO HB3 . 25836 1 175 . 1 1 24 24 PRO HG2 H 1 2.355 0.000 . . . . . A 24 PRO HG2 . 25836 1 176 . 1 1 24 24 PRO HG3 H 1 2.204 0.000 . . . . . A 24 PRO HG3 . 25836 1 177 . 1 1 24 24 PRO HD2 H 1 3.883 0.000 . . . . . A 24 PRO HD2 . 25836 1 178 . 1 1 24 24 PRO HD3 H 1 3.448 0.000 . . . . . A 24 PRO HD3 . 25836 1 179 . 1 1 24 24 PRO CA C 13 63.522 0.000 . . . . . A 24 PRO CA . 25836 1 180 . 1 1 24 24 PRO CB C 13 37.298 0.000 . . . . . A 24 PRO CB . 25836 1 181 . 1 1 24 24 PRO CG C 13 28.190 0.000 . . . . . A 24 PRO CG . 25836 1 182 . 1 1 24 24 PRO CD C 13 47.250 0.000 . . . . . A 24 PRO CD . 25836 1 183 . 1 1 25 25 GLU H H 1 9.041 0.000 . . . . . A 25 GLU H . 25836 1 184 . 1 1 25 25 GLU HA H 1 4.355 0.000 . . . . . A 25 GLU HA . 25836 1 185 . 1 1 25 25 GLU HB2 H 1 1.887 0.000 . . . . . A 25 GLU HB2 . 25836 1 186 . 1 1 25 25 GLU HB3 H 1 2.030 0.000 . . . . . A 25 GLU HB3 . 25836 1 187 . 1 1 25 25 GLU HG2 H 1 2.143 0.000 . . . . . A 25 GLU HG2 . 25836 1 188 . 1 1 25 25 GLU HG3 H 1 1.743 0.000 . . . . . A 25 GLU HG3 . 25836 1 189 . 1 1 25 25 GLU CA C 13 54.444 0.000 . . . . . A 25 GLU CA . 25836 1 190 . 1 1 25 25 GLU CB C 13 25.751 0.000 . . . . . A 25 GLU CB . 25836 1 191 . 1 1 25 25 GLU CG C 13 33.269 0.000 . . . . . A 25 GLU CG . 25836 1 192 . 1 1 25 25 GLU N N 15 114.549 0.000 . . . . . A 25 GLU N . 25836 1 193 . 1 1 26 26 HIS H H 1 8.118 0.000 . . . . . A 26 HIS H . 25836 1 194 . 1 1 26 26 HIS HA H 1 5.408 0.000 . . . . . A 26 HIS HA . 25836 1 195 . 1 1 26 26 HIS HB2 H 1 3.235 0.000 . . . . . A 26 HIS HB2 . 25836 1 196 . 1 1 26 26 HIS HB3 H 1 3.105 0.000 . . . . . A 26 HIS HB3 . 25836 1 197 . 1 1 26 26 HIS CA C 13 50.399 0.000 . . . . . A 26 HIS CA . 25836 1 198 . 1 1 26 26 HIS CB C 13 33.143 0.000 . . . . . A 26 HIS CB . 25836 1 199 . 1 1 26 26 HIS N N 15 123.352 0.000 . . . . . A 26 HIS N . 25836 1 200 . 1 1 27 27 HIS H H 1 9.365 0.000 . . . . . A 27 HIS H . 25836 1 201 . 1 1 27 27 HIS HA H 1 4.644 0.000 . . . . . A 27 HIS HA . 25836 1 202 . 1 1 27 27 HIS HB2 H 1 3.504 0.000 . . . . . A 27 HIS HB2 . 25836 1 203 . 1 1 27 27 HIS HB3 H 1 3.140 0.000 . . . . . A 27 HIS HB3 . 25836 1 204 . 1 1 27 27 HIS CA C 13 52.622 0.000 . . . . . A 27 HIS CA . 25836 1 205 . 1 1 27 27 HIS CB C 13 28.231 0.000 . . . . . A 27 HIS CB . 25836 1 206 . 1 1 27 27 HIS N N 15 112.923 0.000 . . . . . A 27 HIS N . 25836 1 207 . 1 1 28 28 CYS H H 1 9.499 0.000 . . . . . A 28 CYS H . 25836 1 208 . 1 1 28 28 CYS HA H 1 4.803 0.000 . . . . . A 28 CYS HA . 25836 1 209 . 1 1 28 28 CYS HB2 H 1 2.869 0.000 . . . . . A 28 CYS HB2 . 25836 1 210 . 1 1 28 28 CYS HB3 H 1 2.869 0.000 . . . . . A 28 CYS HB3 . 25836 1 211 . 1 1 28 28 CYS CA C 13 52.733 0.000 . . . . . A 28 CYS CA . 25836 1 212 . 1 1 28 28 CYS CB C 13 34.784 0.000 . . . . . A 28 CYS CB . 25836 1 213 . 1 1 28 28 CYS N N 15 121.103 0.000 . . . . . A 28 CYS N . 25836 1 214 . 1 1 29 29 HIS H H 1 8.938 0.000 . . . . . A 29 HIS H . 25836 1 215 . 1 1 29 29 HIS HA H 1 4.524 0.000 . . . . . A 29 HIS HA . 25836 1 216 . 1 1 29 29 HIS HB2 H 1 3.409 0.000 . . . . . A 29 HIS HB2 . 25836 1 217 . 1 1 29 29 HIS HB3 H 1 2.507 0.000 . . . . . A 29 HIS HB3 . 25836 1 218 . 1 1 29 29 HIS CA C 13 53.855 0.000 . . . . . A 29 HIS CA . 25836 1 219 . 1 1 29 29 HIS CB C 13 28.973 0.000 . . . . . A 29 HIS CB . 25836 1 220 . 1 1 29 29 HIS N N 15 132.381 0.000 . . . . . A 29 HIS N . 25836 1 221 . 1 1 30 30 CYS H H 1 8.400 0.000 . . . . . A 30 CYS H . 25836 1 222 . 1 1 30 30 CYS HA H 1 5.146 0.000 . . . . . A 30 CYS HA . 25836 1 223 . 1 1 30 30 CYS HB2 H 1 2.951 0.000 . . . . . A 30 CYS HB2 . 25836 1 224 . 1 1 30 30 CYS HB3 H 1 2.697 0.000 . . . . . A 30 CYS HB3 . 25836 1 225 . 1 1 30 30 CYS CA C 13 48.824 0.000 . . . . . A 30 CYS CA . 25836 1 226 . 1 1 30 30 CYS CB C 13 41.470 0.000 . . . . . A 30 CYS CB . 25836 1 227 . 1 1 30 30 CYS N N 15 127.165 0.000 . . . . . A 30 CYS N . 25836 1 228 . 1 1 31 31 PRO HA H 1 4.276 0.000 . . . . . A 31 PRO HA . 25836 1 229 . 1 1 31 31 PRO HB2 H 1 2.295 0.000 . . . . . A 31 PRO HB2 . 25836 1 230 . 1 1 31 31 PRO HB3 H 1 2.295 0.000 . . . . . A 31 PRO HB3 . 25836 1 231 . 1 1 31 31 PRO HG2 H 1 1.845 0.000 . . . . . A 31 PRO HG2 . 25836 1 232 . 1 1 31 31 PRO HG3 H 1 1.845 0.000 . . . . . A 31 PRO HG3 . 25836 1 233 . 1 1 31 31 PRO CA C 13 60.702 0.000 . . . . . A 31 PRO CA . 25836 1 234 . 1 1 31 31 PRO CB C 13 29.441 0.000 . . . . . A 31 PRO CB . 25836 1 235 . 1 1 31 31 PRO CG C 13 24.717 0.000 . . . . . A 31 PRO CG . 25836 1 236 . 1 1 32 32 ALA H H 1 8.367 0.000 . . . . . A 32 ALA H . 25836 1 237 . 1 1 32 32 ALA HA H 1 4.430 0.000 . . . . . A 32 ALA HA . 25836 1 238 . 1 1 32 32 ALA HB1 H 1 1.438 0.000 . . . . . A 32 ALA HB1 . 25836 1 239 . 1 1 32 32 ALA HB2 H 1 1.438 0.000 . . . . . A 32 ALA HB2 . 25836 1 240 . 1 1 32 32 ALA HB3 H 1 1.438 0.000 . . . . . A 32 ALA HB3 . 25836 1 241 . 1 1 32 32 ALA CA C 13 49.453 0.000 . . . . . A 32 ALA CA . 25836 1 242 . 1 1 32 32 ALA CB C 13 16.936 0.000 . . . . . A 32 ALA CB . 25836 1 243 . 1 1 32 32 ALA N N 15 122.630 0.000 . . . . . A 32 ALA N . 25836 1 244 . 1 1 33 33 GLY H H 1 8.097 0.000 . . . . . A 33 GLY H . 25836 1 245 . 1 1 33 33 GLY HA2 H 1 4.054 0.000 . . . . . A 33 GLY HA2 . 25836 1 246 . 1 1 33 33 GLY HA3 H 1 3.753 0.000 . . . . . A 33 GLY HA3 . 25836 1 247 . 1 1 33 33 GLY CA C 13 42.443 0.000 . . . . . A 33 GLY CA . 25836 1 248 . 1 1 33 33 GLY N N 15 107.375 0.000 . . . . . A 33 GLY N . 25836 1 249 . 1 1 34 34 LYS H H 1 7.852 0.000 . . . . . A 34 LYS H . 25836 1 250 . 1 1 34 34 LYS HA H 1 4.314 0.000 . . . . . A 34 LYS HA . 25836 1 251 . 1 1 34 34 LYS HB2 H 1 1.721 0.000 . . . . . A 34 LYS HB2 . 25836 1 252 . 1 1 34 34 LYS HB3 H 1 1.613 0.000 . . . . . A 34 LYS HB3 . 25836 1 253 . 1 1 34 34 LYS HG2 H 1 1.278 0.000 . . . . . A 34 LYS HG2 . 25836 1 254 . 1 1 34 34 LYS HG3 H 1 1.278 0.000 . . . . . A 34 LYS HG3 . 25836 1 255 . 1 1 34 34 LYS CA C 13 61.156 0.000 . . . . . A 34 LYS CA . 25836 1 256 . 1 1 34 34 LYS CB C 13 30.378 0.000 . . . . . A 34 LYS CB . 25836 1 257 . 1 1 34 34 LYS CG C 13 21.630 0.000 . . . . . A 34 LYS CG . 25836 1 258 . 1 1 34 34 LYS N N 15 119.653 0.000 . . . . . A 34 LYS N . 25836 1 259 . 1 1 35 35 TRP H H 1 8.130 0.000 . . . . . A 35 TRP H . 25836 1 260 . 1 1 35 35 TRP HB2 H 1 3.321 0.000 . . . . . A 35 TRP HB2 . 25836 1 261 . 1 1 35 35 TRP HB3 H 1 3.193 0.000 . . . . . A 35 TRP HB3 . 25836 1 262 . 1 1 35 35 TRP CB C 13 27.248 0.000 . . . . . A 35 TRP CB . 25836 1 263 . 1 1 35 35 TRP N N 15 122.428 0.000 . . . . . A 35 TRP N . 25836 1 264 . 1 1 36 36 LEU H H 1 7.460 0.000 . . . . . A 36 LEU H . 25836 1 265 . 1 1 36 36 LEU HA H 1 4.549 0.000 . . . . . A 36 LEU HA . 25836 1 266 . 1 1 36 36 LEU HB2 H 1 1.506 0.000 . . . . . A 36 LEU HB2 . 25836 1 267 . 1 1 36 36 LEU HB3 H 1 1.506 0.000 . . . . . A 36 LEU HB3 . 25836 1 268 . 1 1 36 36 LEU HD11 H 1 0.914 0.000 . . . . . A 36 LEU HD11 . 25836 1 269 . 1 1 36 36 LEU HD12 H 1 0.914 0.000 . . . . . A 36 LEU HD12 . 25836 1 270 . 1 1 36 36 LEU HD13 H 1 0.914 0.000 . . . . . A 36 LEU HD13 . 25836 1 271 . 1 1 36 36 LEU HD21 H 1 0.914 0.000 . . . . . A 36 LEU HD21 . 25836 1 272 . 1 1 36 36 LEU HD22 H 1 0.914 0.000 . . . . . A 36 LEU HD22 . 25836 1 273 . 1 1 36 36 LEU HD23 H 1 0.914 0.000 . . . . . A 36 LEU HD23 . 25836 1 274 . 1 1 36 36 LEU CA C 13 50.156 0.000 . . . . . A 36 LEU CA . 25836 1 275 . 1 1 36 36 LEU CB C 13 40.225 0.000 . . . . . A 36 LEU CB . 25836 1 276 . 1 1 36 36 LEU CD1 C 13 22.806 0.000 . . . . . A 36 LEU CD1 . 25836 1 277 . 1 1 36 36 LEU N N 15 125.209 0.000 . . . . . A 36 LEU N . 25836 1 278 . 1 1 37 37 PRO HA H 1 4.301 0.000 . . . . . A 37 PRO HA . 25836 1 279 . 1 1 37 37 PRO CA C 13 56.645 0.000 . . . . . A 37 PRO CA . 25836 1 280 . 1 1 38 38 GLY H H 1 8.480 0.000 . . . . . A 38 GLY H . 25836 1 281 . 1 1 38 38 GLY HA2 H 1 4.137 0.000 . . . . . A 38 GLY HA2 . 25836 1 282 . 1 1 38 38 GLY HA3 H 1 3.766 0.000 . . . . . A 38 GLY HA3 . 25836 1 283 . 1 1 38 38 GLY CA C 13 42.884 0.000 . . . . . A 38 GLY CA . 25836 1 284 . 1 1 38 38 GLY N N 15 109.686 0.000 . . . . . A 38 GLY N . 25836 1 285 . 1 1 39 39 LEU H H 1 7.847 0.000 . . . . . A 39 LEU H . 25836 1 286 . 1 1 39 39 LEU HA H 1 4.360 0.000 . . . . . A 39 LEU HA . 25836 1 287 . 1 1 39 39 LEU HB2 H 1 1.527 0.000 . . . . . A 39 LEU HB2 . 25836 1 288 . 1 1 39 39 LEU HB3 H 1 1.574 0.000 . . . . . A 39 LEU HB3 . 25836 1 289 . 1 1 39 39 LEU HD11 H 1 0.849 0.000 . . . . . A 39 LEU HD11 . 25836 1 290 . 1 1 39 39 LEU HD12 H 1 0.849 0.000 . . . . . A 39 LEU HD12 . 25836 1 291 . 1 1 39 39 LEU HD13 H 1 0.849 0.000 . . . . . A 39 LEU HD13 . 25836 1 292 . 1 1 39 39 LEU HD21 H 1 0.922 0.000 . . . . . A 39 LEU HD21 . 25836 1 293 . 1 1 39 39 LEU HD22 H 1 0.922 0.000 . . . . . A 39 LEU HD22 . 25836 1 294 . 1 1 39 39 LEU HD23 H 1 0.922 0.000 . . . . . A 39 LEU HD23 . 25836 1 295 . 1 1 39 39 LEU CA C 13 52.798 0.000 . . . . . A 39 LEU CA . 25836 1 296 . 1 1 39 39 LEU CB C 13 40.369 0.000 . . . . . A 39 LEU CB . 25836 1 297 . 1 1 39 39 LEU CD1 C 13 21.131 0.000 . . . . . A 39 LEU CD1 . 25836 1 298 . 1 1 39 39 LEU CD2 C 13 22.244 0.000 . . . . . A 39 LEU CD2 . 25836 1 299 . 1 1 39 39 LEU N N 15 121.083 0.000 . . . . . A 39 LEU N . 25836 1 300 . 1 1 40 40 PHE H H 1 7.868 0.000 . . . . . A 40 PHE H . 25836 1 301 . 1 1 40 40 PHE HA H 1 4.574 0.000 . . . . . A 40 PHE HA . 25836 1 302 . 1 1 40 40 PHE HB2 H 1 2.999 0.000 . . . . . A 40 PHE HB2 . 25836 1 303 . 1 1 40 40 PHE HB3 H 1 2.737 0.000 . . . . . A 40 PHE HB3 . 25836 1 304 . 1 1 40 40 PHE CA C 13 54.489 0.000 . . . . . A 40 PHE CA . 25836 1 305 . 1 1 40 40 PHE CB C 13 37.271 0.000 . . . . . A 40 PHE CB . 25836 1 306 . 1 1 40 40 PHE N N 15 118.886 0.000 . . . . . A 40 PHE N . 25836 1 307 . 1 1 41 41 ARG H H 1 7.888 0.000 . . . . . A 41 ARG H . 25836 1 308 . 1 1 41 41 ARG HA H 1 4.416 0.000 . . . . . A 41 ARG HA . 25836 1 309 . 1 1 41 41 ARG HB2 H 1 1.835 0.000 . . . . . A 41 ARG HB2 . 25836 1 310 . 1 1 41 41 ARG HB3 H 1 1.709 0.000 . . . . . A 41 ARG HB3 . 25836 1 311 . 1 1 41 41 ARG HG2 H 1 1.540 0.000 . . . . . A 41 ARG HG2 . 25836 1 312 . 1 1 41 41 ARG HG3 H 1 1.515 0.000 . . . . . A 41 ARG HG3 . 25836 1 313 . 1 1 41 41 ARG HD2 H 1 3.148 0.000 . . . . . A 41 ARG HD2 . 25836 1 314 . 1 1 41 41 ARG HD3 H 1 3.148 0.000 . . . . . A 41 ARG HD3 . 25836 1 315 . 1 1 41 41 ARG CA C 13 52.974 0.000 . . . . . A 41 ARG CA . 25836 1 316 . 1 1 41 41 ARG CB C 13 29.148 0.000 . . . . . A 41 ARG CB . 25836 1 317 . 1 1 41 41 ARG CG C 13 24.296 0.000 . . . . . A 41 ARG CG . 25836 1 318 . 1 1 41 41 ARG CD C 13 40.830 0.000 . . . . . A 41 ARG CD . 25836 1 319 . 1 1 41 41 ARG N N 15 121.171 0.000 . . . . . A 41 ARG N . 25836 1 320 . 1 1 42 42 CYS H H 1 8.731 0.000 . . . . . A 42 CYS H . 25836 1 321 . 1 1 42 42 CYS HA H 1 5.446 0.000 . . . . . A 42 CYS HA . 25836 1 322 . 1 1 42 42 CYS HB2 H 1 3.867 0.000 . . . . . A 42 CYS HB2 . 25836 1 323 . 1 1 42 42 CYS HB3 H 1 2.675 0.000 . . . . . A 42 CYS HB3 . 25836 1 324 . 1 1 42 42 CYS CA C 13 53.979 0.000 . . . . . A 42 CYS CA . 25836 1 325 . 1 1 42 42 CYS CB C 13 45.543 0.000 . . . . . A 42 CYS CB . 25836 1 326 . 1 1 42 42 CYS N N 15 123.035 0.000 . . . . . A 42 CYS N . 25836 1 327 . 1 1 43 43 THR H H 1 8.659 0.000 . . . . . A 43 THR H . 25836 1 328 . 1 1 43 43 THR HA H 1 5.402 0.000 . . . . . A 43 THR HA . 25836 1 329 . 1 1 43 43 THR HB H 1 3.663 0.000 . . . . . A 43 THR HB . 25836 1 330 . 1 1 43 43 THR HG21 H 1 1.021 0.000 . . . . . A 43 THR HG21 . 25836 1 331 . 1 1 43 43 THR HG22 H 1 1.021 0.000 . . . . . A 43 THR HG22 . 25836 1 332 . 1 1 43 43 THR HG23 H 1 1.021 0.000 . . . . . A 43 THR HG23 . 25836 1 333 . 1 1 43 43 THR CA C 13 57.581 0.000 . . . . . A 43 THR CA . 25836 1 334 . 1 1 43 43 THR CB C 13 71.715 0.000 . . . . . A 43 THR CB . 25836 1 335 . 1 1 43 43 THR CG2 C 13 17.743 0.000 . . . . . A 43 THR CG2 . 25836 1 336 . 1 1 43 43 THR N N 15 111.223 0.000 . . . . . A 43 THR N . 25836 1 337 . 1 1 44 44 CYS H H 1 8.404 0.000 . . . . . A 44 CYS H . 25836 1 338 . 1 1 44 44 CYS HA H 1 5.329 0.000 . . . . . A 44 CYS HA . 25836 1 339 . 1 1 44 44 CYS HB2 H 1 3.599 0.000 . . . . . A 44 CYS HB2 . 25836 1 340 . 1 1 44 44 CYS HB3 H 1 2.804 0.000 . . . . . A 44 CYS HB3 . 25836 1 341 . 1 1 44 44 CYS CA C 13 52.398 0.000 . . . . . A 44 CYS CA . 25836 1 342 . 1 1 44 44 CYS CB C 13 36.766 0.000 . . . . . A 44 CYS CB . 25836 1 343 . 1 1 44 44 CYS N N 15 120.754 0.000 . . . . . A 44 CYS N . 25836 1 344 . 1 1 45 45 GLN H H 1 9.247 0.000 . . . . . A 45 GLN H . 25836 1 345 . 1 1 45 45 GLN HA H 1 4.695 0.000 . . . . . A 45 GLN HA . 25836 1 346 . 1 1 45 45 GLN HB2 H 1 2.312 0.000 . . . . . A 45 GLN HB2 . 25836 1 347 . 1 1 45 45 GLN HB3 H 1 1.408 0.000 . . . . . A 45 GLN HB3 . 25836 1 348 . 1 1 45 45 GLN HG2 H 1 2.530 0.000 . . . . . A 45 GLN HG2 . 25836 1 349 . 1 1 45 45 GLN HG3 H 1 2.530 0.000 . . . . . A 45 GLN HG3 . 25836 1 350 . 1 1 45 45 GLN HE21 H 1 7.780 0.000 . . . . . A 45 GLN HE21 . 25836 1 351 . 1 1 45 45 GLN HE22 H 1 6.663 0.000 . . . . . A 45 GLN HE22 . 25836 1 352 . 1 1 45 45 GLN CA C 13 51.495 0.000 . . . . . A 45 GLN CA . 25836 1 353 . 1 1 45 45 GLN CB C 13 31.136 0.000 . . . . . A 45 GLN CB . 25836 1 354 . 1 1 45 45 GLN CG C 13 30.068 0.000 . . . . . A 45 GLN CG . 25836 1 355 . 1 1 45 45 GLN N N 15 121.589 0.000 . . . . . A 45 GLN N . 25836 1 356 . 1 1 45 45 GLN NE2 N 15 110.741 0.000 . . . . . A 45 GLN NE2 . 25836 1 357 . 1 1 46 46 VAL H H 1 8.703 0.000 . . . . . A 46 VAL H . 25836 1 358 . 1 1 46 46 VAL HA H 1 4.149 0.000 . . . . . A 46 VAL HA . 25836 1 359 . 1 1 46 46 VAL HB H 1 2.163 0.000 . . . . . A 46 VAL HB . 25836 1 360 . 1 1 46 46 VAL HG11 H 1 1.087 0.000 . . . . . A 46 VAL HG11 . 25836 1 361 . 1 1 46 46 VAL HG12 H 1 1.087 0.000 . . . . . A 46 VAL HG12 . 25836 1 362 . 1 1 46 46 VAL HG13 H 1 1.087 0.000 . . . . . A 46 VAL HG13 . 25836 1 363 . 1 1 46 46 VAL HG21 H 1 1.021 0.000 . . . . . A 46 VAL HG21 . 25836 1 364 . 1 1 46 46 VAL HG22 H 1 1.021 0.000 . . . . . A 46 VAL HG22 . 25836 1 365 . 1 1 46 46 VAL HG23 H 1 1.021 0.000 . . . . . A 46 VAL HG23 . 25836 1 366 . 1 1 46 46 VAL CA C 13 61.358 0.000 . . . . . A 46 VAL CA . 25836 1 367 . 1 1 46 46 VAL CB C 13 29.629 0.000 . . . . . A 46 VAL CB . 25836 1 368 . 1 1 46 46 VAL CG1 C 13 18.672 0.000 . . . . . A 46 VAL CG1 . 25836 1 369 . 1 1 46 46 VAL CG2 C 13 18.530 0.000 . . . . . A 46 VAL CG2 . 25836 1 370 . 1 1 46 46 VAL N N 15 119.594 0.000 . . . . . A 46 VAL N . 25836 1 371 . 1 1 47 47 THR H H 1 8.002 0.000 . . . . . A 47 THR H . 25836 1 372 . 1 1 47 47 THR HA H 1 4.169 0.000 . . . . . A 47 THR HA . 25836 1 373 . 1 1 47 47 THR HB H 1 4.069 0.000 . . . . . A 47 THR HB . 25836 1 374 . 1 1 47 47 THR CA C 13 59.491 0.000 . . . . . A 47 THR CA . 25836 1 375 . 1 1 47 47 THR CB C 13 66.789 0.000 . . . . . A 47 THR CB . 25836 1 376 . 1 1 47 47 THR CG2 C 13 19.894 0.000 . . . . . A 47 THR CG2 . 25836 1 377 . 1 1 47 47 THR N N 15 118.278 0.000 . . . . . A 47 THR N . 25836 1 378 . 1 1 48 48 GLU HA H 1 4.462 0.000 . . . . . A 48 GLU HA . 25836 1 379 . 1 1 48 48 GLU HB2 H 1 2.208 0.000 . . . . . A 48 GLU HB2 . 25836 1 380 . 1 1 48 48 GLU HB3 H 1 2.208 0.000 . . . . . A 48 GLU HB3 . 25836 1 381 . 1 1 48 48 GLU HG2 H 1 1.931 0.000 . . . . . A 48 GLU HG2 . 25836 1 382 . 1 1 48 48 GLU HG3 H 1 1.931 0.000 . . . . . A 48 GLU HG3 . 25836 1 383 . 1 1 48 48 GLU CG C 13 30.078 0.000 . . . . . A 48 GLU CG . 25836 1 384 . 1 1 49 49 SER H H 1 8.304 0.000 . . . . . A 49 SER H . 25836 1 385 . 1 1 49 49 SER HA H 1 4.291 0.000 . . . . . A 49 SER HA . 25836 1 386 . 1 1 49 49 SER HB2 H 1 3.952 0.000 . . . . . A 49 SER HB2 . 25836 1 387 . 1 1 49 49 SER HB3 H 1 3.952 0.000 . . . . . A 49 SER HB3 . 25836 1 388 . 1 1 49 49 SER CA C 13 51.081 0.000 . . . . . A 49 SER CA . 25836 1 389 . 1 1 49 49 SER CB C 13 60.846 0.000 . . . . . A 49 SER CB . 25836 1 390 . 1 1 49 49 SER N N 15 114.478 0.000 . . . . . A 49 SER N . 25836 1 391 . 1 1 50 50 ASP H H 1 8.469 0.000 . . . . . A 50 ASP H . 25836 1 392 . 1 1 50 50 ASP HA H 1 4.581 0.000 . . . . . A 50 ASP HA . 25836 1 393 . 1 1 50 50 ASP HB2 H 1 2.849 0.000 . . . . . A 50 ASP HB2 . 25836 1 394 . 1 1 50 50 ASP HB3 H 1 2.677 0.000 . . . . . A 50 ASP HB3 . 25836 1 395 . 1 1 50 50 ASP CA C 13 51.426 0.000 . . . . . A 50 ASP CA . 25836 1 396 . 1 1 50 50 ASP CB C 13 37.727 0.000 . . . . . A 50 ASP CB . 25836 1 397 . 1 1 50 50 ASP N N 15 118.750 0.000 . . . . . A 50 ASP N . 25836 1 398 . 1 1 51 51 LYS H H 1 7.824 0.000 . . . . . A 51 LYS H . 25836 1 399 . 1 1 51 51 LYS HA H 1 4.459 0.000 . . . . . A 51 LYS HA . 25836 1 400 . 1 1 51 51 LYS HB2 H 1 1.581 0.000 . . . . . A 51 LYS HB2 . 25836 1 401 . 1 1 51 51 LYS HB3 H 1 1.581 0.000 . . . . . A 51 LYS HB3 . 25836 1 402 . 1 1 51 51 LYS HG2 H 1 1.349 0.000 . . . . . A 51 LYS HG2 . 25836 1 403 . 1 1 51 51 LYS HG3 H 1 1.349 0.000 . . . . . A 51 LYS HG3 . 25836 1 404 . 1 1 51 51 LYS CA C 13 52.869 0.000 . . . . . A 51 LYS CA . 25836 1 405 . 1 1 51 51 LYS CB C 13 26.190 0.000 . . . . . A 51 LYS CB . 25836 1 406 . 1 1 51 51 LYS CG C 13 22.063 0.000 . . . . . A 51 LYS CG . 25836 1 407 . 1 1 51 51 LYS N N 15 120.789 0.000 . . . . . A 51 LYS N . 25836 1 408 . 1 1 52 52 VAL H H 1 7.653 0.000 . . . . . A 52 VAL H . 25836 1 409 . 1 1 52 52 VAL HA H 1 4.303 0.000 . . . . . A 52 VAL HA . 25836 1 410 . 1 1 52 52 VAL HB H 1 2.131 0.000 . . . . . A 52 VAL HB . 25836 1 411 . 1 1 52 52 VAL HG11 H 1 0.918 0.000 . . . . . A 52 VAL HG11 . 25836 1 412 . 1 1 52 52 VAL HG12 H 1 0.918 0.000 . . . . . A 52 VAL HG12 . 25836 1 413 . 1 1 52 52 VAL HG13 H 1 0.918 0.000 . . . . . A 52 VAL HG13 . 25836 1 414 . 1 1 52 52 VAL HG21 H 1 0.851 0.000 . . . . . A 52 VAL HG21 . 25836 1 415 . 1 1 52 52 VAL HG22 H 1 0.851 0.000 . . . . . A 52 VAL HG22 . 25836 1 416 . 1 1 52 52 VAL HG23 H 1 0.851 0.000 . . . . . A 52 VAL HG23 . 25836 1 417 . 1 1 52 52 VAL CA C 13 57.941 0.000 . . . . . A 52 VAL CA . 25836 1 418 . 1 1 52 52 VAL CB C 13 31.464 0.000 . . . . . A 52 VAL CB . 25836 1 419 . 1 1 52 52 VAL CG1 C 13 18.575 0.000 . . . . . A 52 VAL CG1 . 25836 1 420 . 1 1 52 52 VAL CG2 C 13 16.933 0.000 . . . . . A 52 VAL CG2 . 25836 1 421 . 1 1 52 52 VAL N N 15 116.071 0.000 . . . . . A 52 VAL N . 25836 1 422 . 1 1 53 53 ASN H H 1 8.495 0.000 . . . . . A 53 ASN H . 25836 1 423 . 1 1 53 53 ASN HA H 1 4.374 0.000 . . . . . A 53 ASN HA . 25836 1 424 . 1 1 53 53 ASN HB2 H 1 3.348 0.000 . . . . . A 53 ASN HB2 . 25836 1 425 . 1 1 53 53 ASN HB3 H 1 2.851 0.000 . . . . . A 53 ASN HB3 . 25836 1 426 . 1 1 53 53 ASN HD21 H 1 8.207 0.000 . . . . . A 53 ASN HD21 . 25836 1 427 . 1 1 53 53 ASN HD22 H 1 6.527 0.000 . . . . . A 53 ASN HD22 . 25836 1 428 . 1 1 53 53 ASN CA C 13 52.763 0.000 . . . . . A 53 ASN CA . 25836 1 429 . 1 1 53 53 ASN CB C 13 37.419 0.000 . . . . . A 53 ASN CB . 25836 1 430 . 1 1 53 53 ASN N N 15 123.498 0.000 . . . . . A 53 ASN N . 25836 1 431 . 1 1 53 53 ASN ND2 N 15 116.776 0.000 . . . . . A 53 ASN ND2 . 25836 1 432 . 1 1 54 54 LYS H H 1 10.155 0.000 . . . . . A 54 LYS H . 25836 1 433 . 1 1 54 54 LYS HA H 1 4.344 0.000 . . . . . A 54 LYS HA . 25836 1 434 . 1 1 54 54 LYS HB2 H 1 2.106 0.000 . . . . . A 54 LYS HB2 . 25836 1 435 . 1 1 54 54 LYS HB3 H 1 1.808 0.000 . . . . . A 54 LYS HB3 . 25836 1 436 . 1 1 54 54 LYS HG2 H 1 1.698 0.000 . . . . . A 54 LYS HG2 . 25836 1 437 . 1 1 54 54 LYS HG3 H 1 1.565 0.000 . . . . . A 54 LYS HG3 . 25836 1 438 . 1 1 54 54 LYS HE2 H 1 2.656 0.000 . . . . . A 54 LYS HE2 . 25836 1 439 . 1 1 54 54 LYS HE3 H 1 2.893 0.000 . . . . . A 54 LYS HE3 . 25836 1 440 . 1 1 54 54 LYS CA C 13 53.397 0.000 . . . . . A 54 LYS CA . 25836 1 441 . 1 1 54 54 LYS CB C 13 29.422 0.000 . . . . . A 54 LYS CB . 25836 1 442 . 1 1 54 54 LYS CG C 13 21.979 0.000 . . . . . A 54 LYS CG . 25836 1 443 . 1 1 54 54 LYS N N 15 127.289 0.000 . . . . . A 54 LYS N . 25836 1 444 . 1 1 55 55 CYS H H 1 8.698 0.000 . . . . . A 55 CYS H . 25836 1 445 . 1 1 55 55 CYS HA H 1 4.689 0.000 . . . . . A 55 CYS HA . 25836 1 446 . 1 1 55 55 CYS HB2 H 1 3.148 0.000 . . . . . A 55 CYS HB2 . 25836 1 447 . 1 1 55 55 CYS HB3 H 1 2.610 0.000 . . . . . A 55 CYS HB3 . 25836 1 448 . 1 1 55 55 CYS CA C 13 52.235 0.000 . . . . . A 55 CYS CA . 25836 1 449 . 1 1 55 55 CYS CB C 13 40.134 0.000 . . . . . A 55 CYS CB . 25836 1 450 . 1 1 55 55 CYS N N 15 124.019 0.000 . . . . . A 55 CYS N . 25836 1 451 . 1 1 57 57 PRO HA H 1 4.589 0.000 . . . . . A 57 PRO HA . 25836 1 452 . 1 1 57 57 PRO HB2 H 1 2.352 0.000 . . . . . A 57 PRO HB2 . 25836 1 453 . 1 1 57 57 PRO HB3 H 1 2.352 0.000 . . . . . A 57 PRO HB3 . 25836 1 454 . 1 1 57 57 PRO HG2 H 1 2.005 0.000 . . . . . A 57 PRO HG2 . 25836 1 455 . 1 1 57 57 PRO HG3 H 1 2.005 0.000 . . . . . A 57 PRO HG3 . 25836 1 456 . 1 1 57 57 PRO CB C 13 29.744 0.000 . . . . . A 57 PRO CB . 25836 1 457 . 1 1 57 57 PRO CG C 13 24.740 0.000 . . . . . A 57 PRO CG . 25836 1 458 . 1 1 58 58 ALA H H 1 8.426 0.000 . . . . . A 58 ALA H . 25836 1 459 . 1 1 58 58 ALA HA H 1 4.351 0.000 . . . . . A 58 ALA HA . 25836 1 460 . 1 1 58 58 ALA HB1 H 1 1.350 0.000 . . . . . A 58 ALA HB1 . 25836 1 461 . 1 1 58 58 ALA HB2 H 1 1.350 0.000 . . . . . A 58 ALA HB2 . 25836 1 462 . 1 1 58 58 ALA HB3 H 1 1.350 0.000 . . . . . A 58 ALA HB3 . 25836 1 463 . 1 1 58 58 ALA CA C 13 49.557 0.000 . . . . . A 58 ALA CA . 25836 1 464 . 1 1 58 58 ALA CB C 13 16.910 0.000 . . . . . A 58 ALA CB . 25836 1 465 . 1 1 58 58 ALA N N 15 123.825 0.000 . . . . . A 58 ALA N . 25836 1 466 . 1 1 59 59 GLU H H 1 7.841 0.000 . . . . . A 59 GLU H . 25836 1 467 . 1 1 59 59 GLU HA H 1 4.148 0.000 . . . . . A 59 GLU HA . 25836 1 468 . 1 1 59 59 GLU HB2 H 1 2.070 0.000 . . . . . A 59 GLU HB2 . 25836 1 469 . 1 1 59 59 GLU HB3 H 1 1.912 0.000 . . . . . A 59 GLU HB3 . 25836 1 470 . 1 1 59 59 GLU HG2 H 1 2.200 0.000 . . . . . A 59 GLU HG2 . 25836 1 471 . 1 1 59 59 GLU HG3 H 1 2.200 0.000 . . . . . A 59 GLU HG3 . 25836 1 472 . 1 1 59 59 GLU CA C 13 55.194 0.000 . . . . . A 59 GLU CA . 25836 1 473 . 1 1 59 59 GLU CB C 13 28.832 0.000 . . . . . A 59 GLU CB . 25836 1 474 . 1 1 59 59 GLU CG C 13 25.354 0.000 . . . . . A 59 GLU CG . 25836 1 475 . 1 1 59 59 GLU N N 15 125.001 0.000 . . . . . A 59 GLU N . 25836 1 stop_ save_