data_19660 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19660 _Entry.Title ; Structure determination of the salamander courtship pheromone Plethodontid Modulating Factor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-05 _Entry.Accession_date 2013-12-05 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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.Entry_ID 1 Damien Wilburn . B. . 19660 2 Kathleen Bowen . E. . 19660 3 Kari Doty . A. . 19660 4 Sengodagounder Arumugam . . . 19660 5 Andrew Lane . N. . 19660 6 Pamela Feldhoff . W. . 19660 7 Richard Feldhoff . C. . 19660 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' . 19660 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID pheromone . 19660 PMF . 19660 salamander . 19660 TFP . 19660 'three-finger protein' . 19660 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19660 H_exch_rates 1 19660 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 171 19660 '15N chemical shifts' 56 19660 '1H chemical shifts' 352 19660 'H exchange rates' 57 19660 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 2 . . 2014-06-05 2013-12-05 update BMRB 'update entry citation' 19660 1 . . 2014-01-02 2013-12-05 original author 'original release' 19660 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MHY 'BMRB Entry Tracking System' 19660 stop_ save_ ############### # Citations # ############### save_citatin_1 _Citation.Sf_category citations _Citation.Sf_framecode citatin_1 _Citation.Entry_ID 19660 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24849290 _Citation.Full_citation . _Citation.Title 'Structural Insights into the Evolution of a Sexy Protein: Novel Topology and Restricted Backbone Flexibility in a Hypervariable Pheromone from the Red-Legged Salamander, Plethodon shermani.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 9 _Citation.Journal_issue 5 _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 e96975 _Citation.Page_last e96975 _Citation.Year 2014 _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.Entry_ID _Citation_author.Citation_ID 1 Damien Wilburn . B. . 19660 1 2 Kathleen Bowen . E. . 19660 1 3 Kari Doty . A. . 19660 1 4 Sengodagounder Arumugam . . . 19660 1 5 Andrew Lane . N. . 19660 1 6 Pamela Feldhoff . W. . 19660 1 7 Richard Feldhoff . C. . 19660 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19660 _Assembly.ID 1 _Assembly.Name pmf-g _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 $rPMF-G A . yes native no no . . . 19660 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2MHY . . . . . . 19660 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rPMF-G _Entity.Sf_category entity _Entity.Sf_framecode rPMF-G _Entity.Entry_ID 19660 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name rPMF-G _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 ; LQCNTLDGGTEECIPGIYNV CVHYKSEDEEYKSCGIQEEC EDAEGATVLCCPEDLCN ; _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6267.869 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1 no PDB 2MHY . "Structure Determination Of The Salamander Courtship Pheromone Plethodontid Modulating Factor" . . . . . 100.00 57 100.00 100.00 6.15e-31 . . . . 19660 1 2 no GB AAQ13904 . "pheromone Pj-10 isoform G precursor [Plethodon jordani]" . . . . . 100.00 76 100.00 100.00 9.55e-32 . . . . 19660 1 3 no GB ABI48553 . "plethodontid modulating factor [Plethodon shermani]" . . . . . 100.00 76 100.00 100.00 9.55e-32 . . . . 19660 1 4 no GB ABI48555 . "plethodontid modulating factor [Plethodon shermani]" . . . . . 100.00 76 100.00 100.00 9.55e-32 . . . . 19660 1 5 no GB ABI48566 . "plethodontid modulating factor [Plethodon shermani]" . . . . . 100.00 76 98.25 98.25 3.67e-31 . . . . 19660 1 6 no GB ABI48567 . "plethodontid modulating factor [Plethodon shermani]" . . . . . 100.00 76 100.00 100.00 9.55e-32 . . . . 19660 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 LEU . 19660 1 2 2 GLN . 19660 1 3 3 CYS . 19660 1 4 4 ASN . 19660 1 5 5 THR . 19660 1 6 6 LEU . 19660 1 7 7 ASP . 19660 1 8 8 GLY . 19660 1 9 9 GLY . 19660 1 10 10 THR . 19660 1 11 11 GLU . 19660 1 12 12 GLU . 19660 1 13 13 CYS . 19660 1 14 14 ILE . 19660 1 15 15 PRO . 19660 1 16 16 GLY . 19660 1 17 17 ILE . 19660 1 18 18 TYR . 19660 1 19 19 ASN . 19660 1 20 20 VAL . 19660 1 21 21 CYS . 19660 1 22 22 VAL . 19660 1 23 23 HIS . 19660 1 24 24 TYR . 19660 1 25 25 LYS . 19660 1 26 26 SER . 19660 1 27 27 GLU . 19660 1 28 28 ASP . 19660 1 29 29 GLU . 19660 1 30 30 GLU . 19660 1 31 31 TYR . 19660 1 32 32 LYS . 19660 1 33 33 SER . 19660 1 34 34 CYS . 19660 1 35 35 GLY . 19660 1 36 36 ILE . 19660 1 37 37 GLN . 19660 1 38 38 GLU . 19660 1 39 39 GLU . 19660 1 40 40 CYS . 19660 1 41 41 GLU . 19660 1 42 42 ASP . 19660 1 43 43 ALA . 19660 1 44 44 GLU . 19660 1 45 45 GLY . 19660 1 46 46 ALA . 19660 1 47 47 THR . 19660 1 48 48 VAL . 19660 1 49 49 LEU . 19660 1 50 50 CYS . 19660 1 51 51 CYS . 19660 1 52 52 PRO . 19660 1 53 53 GLU . 19660 1 54 54 ASP . 19660 1 55 55 LEU . 19660 1 56 56 CYS . 19660 1 57 57 ASN . 19660 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 . LEU 1 1 19660 1 . GLN 2 2 19660 1 . CYS 3 3 19660 1 . ASN 4 4 19660 1 . THR 5 5 19660 1 . LEU 6 6 19660 1 . ASP 7 7 19660 1 . GLY 8 8 19660 1 . GLY 9 9 19660 1 . THR 10 10 19660 1 . GLU 11 11 19660 1 . GLU 12 12 19660 1 . CYS 13 13 19660 1 . ILE 14 14 19660 1 . PRO 15 15 19660 1 . GLY 16 16 19660 1 . ILE 17 17 19660 1 . TYR 18 18 19660 1 . ASN 19 19 19660 1 . VAL 20 20 19660 1 . CYS 21 21 19660 1 . VAL 22 22 19660 1 . HIS 23 23 19660 1 . TYR 24 24 19660 1 . LYS 25 25 19660 1 . SER 26 26 19660 1 . GLU 27 27 19660 1 . ASP 28 28 19660 1 . GLU 29 29 19660 1 . GLU 30 30 19660 1 . TYR 31 31 19660 1 . LYS 32 32 19660 1 . SER 33 33 19660 1 . CYS 34 34 19660 1 . GLY 35 35 19660 1 . ILE 36 36 19660 1 . GLN 37 37 19660 1 . GLU 38 38 19660 1 . GLU 39 39 19660 1 . CYS 40 40 19660 1 . GLU 41 41 19660 1 . ASP 42 42 19660 1 . ALA 43 43 19660 1 . GLU 44 44 19660 1 . GLY 45 45 19660 1 . ALA 46 46 19660 1 . THR 47 47 19660 1 . VAL 48 48 19660 1 . LEU 49 49 19660 1 . CYS 50 50 19660 1 . CYS 51 51 19660 1 . PRO 52 52 19660 1 . GLU 53 53 19660 1 . ASP 54 54 19660 1 . LEU 55 55 19660 1 . CYS 56 56 19660 1 . ASN 57 57 19660 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 19660 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $rPMF-G . 263671 organism . 'Plethodon shermani' 'red-legged salamander' . . Eukaryota Metazoa Plethodon shermani . . . . . . . . . . . . . . . . . . 'red-legged salamander' . . 19660 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 19660 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $rPMF-G . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris KM71H . . . . . . . . . . . . . . . pPICZalphaA . . . . . . 19660 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19660 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM KCl, 10mM NaPO4 pH 7' _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 rPMF-G '[U-98% 15N]' . . 1 $rPMF-G . . 2.2 . . mM . . . . 19660 1 2 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 19660 1 3 NaPO4 'natural abundance' . . . . . . 10 . . mM . . . . 19660 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19660 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19660 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 19660 _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' 0.1 . M 19660 1 pH 7 . pH 19660 1 pressure 1 . atm 19660 1 temperature 293 . K 19660 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19660 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19660 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19660 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19660 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19660 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19660 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19660 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19660 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19660 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19660 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19660 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19660 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 19660 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 19660 _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 Varian INOVA . 800 . . . 19660 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 19660 _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 . . . . . . . . . . . . . . . . 19660 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19660 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19660 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19660 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19660 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19660 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19660 1 8 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19660 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 19660 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 19660 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 19660 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 19660 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 19660 _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' . . . 19660 1 2 '2D 1H-1H NOESY' . . . 19660 1 3 '3D HNCO' . . . 19660 1 4 '3D 1H-15N NOESY' . . . 19660 1 5 '3D 1H-15N TOCSY' . . . 19660 1 6 '2D 1H-13C HSQC' . . . 19660 1 7 '2D 1H-1H TOCSY' . . . 19660 1 8 '2D 1H-1H COSY' . . . 19660 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 4 $SPARKY . . 19660 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 LEU HA H 1 4.369 0.002 . . . . . A 1 LEU HA . 19660 1 2 . 1 1 1 1 LEU HB2 H 1 1.474 0.003 . . . . . A 1 LEU HB2 . 19660 1 3 . 1 1 1 1 LEU HB3 H 1 1.474 0.003 . . . . . A 1 LEU HB3 . 19660 1 4 . 1 1 1 1 LEU HG H 1 1.456 0.000 . . . . . A 1 LEU HG . 19660 1 5 . 1 1 1 1 LEU HD11 H 1 0.835 0.001 . . . . . A 1 LEU HD11 . 19660 1 6 . 1 1 1 1 LEU HD12 H 1 0.835 0.001 . . . . . A 1 LEU HD12 . 19660 1 7 . 1 1 1 1 LEU HD13 H 1 0.835 0.001 . . . . . A 1 LEU HD13 . 19660 1 8 . 1 1 1 1 LEU HD21 H 1 0.613 0.000 . . . . . A 1 LEU HD21 . 19660 1 9 . 1 1 1 1 LEU HD22 H 1 0.613 0.000 . . . . . A 1 LEU HD22 . 19660 1 10 . 1 1 1 1 LEU HD23 H 1 0.613 0.000 . . . . . A 1 LEU HD23 . 19660 1 11 . 1 1 1 1 LEU CA C 13 54.553 0.000 . . . . . A 1 LEU CA . 19660 1 12 . 1 1 1 1 LEU CB C 13 43.067 0.000 . . . . . A 1 LEU CB . 19660 1 13 . 1 1 1 1 LEU CG C 13 26.842 0.000 . . . . . A 1 LEU CG . 19660 1 14 . 1 1 2 2 GLN H H 1 8.383 0.003 . . . . . A 2 GLN H . 19660 1 15 . 1 1 2 2 GLN HA H 1 5.398 0.003 . . . . . A 2 GLN HA . 19660 1 16 . 1 1 2 2 GLN HB2 H 1 1.965 0.005 . . . . . A 2 GLN HB2 . 19660 1 17 . 1 1 2 2 GLN HB3 H 1 1.807 0.003 . . . . . A 2 GLN HB3 . 19660 1 18 . 1 1 2 2 GLN HG2 H 1 2.206 0.004 . . . . . A 2 GLN HG2 . 19660 1 19 . 1 1 2 2 GLN HG3 H 1 2.206 0.004 . . . . . A 2 GLN HG3 . 19660 1 20 . 1 1 2 2 GLN HE21 H 1 6.682 0.001 . . . . . A 2 GLN HE21 . 19660 1 21 . 1 1 2 2 GLN HE22 H 1 7.469 0.001 . . . . . A 2 GLN HE22 . 19660 1 22 . 1 1 2 2 GLN C C 13 174.668 0.000 . . . . . A 2 GLN C . 19660 1 23 . 1 1 2 2 GLN CA C 13 53.772 0.000 . . . . . A 2 GLN CA . 19660 1 24 . 1 1 2 2 GLN CB C 13 32.023 0.006 . . . . . A 2 GLN CB . 19660 1 25 . 1 1 2 2 GLN N N 15 125.663 0.020 . . . . . A 2 GLN N . 19660 1 26 . 1 1 2 2 GLN NE2 N 15 110.586 0.032 . . . . . A 2 GLN NE2 . 19660 1 27 . 1 1 3 3 CYS H H 1 9.023 0.004 . . . . . A 3 CYS H . 19660 1 28 . 1 1 3 3 CYS HA H 1 5.146 0.002 . . . . . A 3 CYS HA . 19660 1 29 . 1 1 3 3 CYS HB2 H 1 2.448 0.004 . . . . . A 3 CYS HB2 . 19660 1 30 . 1 1 3 3 CYS HB3 H 1 2.918 0.003 . . . . . A 3 CYS HB3 . 19660 1 31 . 1 1 3 3 CYS C C 13 174.118 0.000 . . . . . A 3 CYS C . 19660 1 32 . 1 1 3 3 CYS CA C 13 51.967 0.000 . . . . . A 3 CYS CA . 19660 1 33 . 1 1 3 3 CYS N N 15 118.829 0.038 . . . . . A 3 CYS N . 19660 1 34 . 1 1 4 4 ASN H H 1 9.225 0.002 . . . . . A 4 ASN H . 19660 1 35 . 1 1 4 4 ASN HA H 1 5.032 0.002 . . . . . A 4 ASN HA . 19660 1 36 . 1 1 4 4 ASN HB2 H 1 2.158 0.003 . . . . . A 4 ASN HB2 . 19660 1 37 . 1 1 4 4 ASN HB3 H 1 2.645 0.005 . . . . . A 4 ASN HB3 . 19660 1 38 . 1 1 4 4 ASN HD21 H 1 6.099 0.001 . . . . . A 4 ASN HD21 . 19660 1 39 . 1 1 4 4 ASN HD22 H 1 8.015 0.001 . . . . . A 4 ASN HD22 . 19660 1 40 . 1 1 4 4 ASN CA C 13 54.360 0.000 . . . . . A 4 ASN CA . 19660 1 41 . 1 1 4 4 ASN CB C 13 39.627 0.012 . . . . . A 4 ASN CB . 19660 1 42 . 1 1 4 4 ASN N N 15 119.446 0.028 . . . . . A 4 ASN N . 19660 1 43 . 1 1 4 4 ASN ND2 N 15 116.609 0.042 . . . . . A 4 ASN ND2 . 19660 1 44 . 1 1 5 5 THR H H 1 7.823 0.004 . . . . . A 5 THR H . 19660 1 45 . 1 1 5 5 THR HA H 1 4.934 0.004 . . . . . A 5 THR HA . 19660 1 46 . 1 1 5 5 THR HB H 1 4.557 0.005 . . . . . A 5 THR HB . 19660 1 47 . 1 1 5 5 THR HG21 H 1 0.854 0.000 . . . . . A 5 THR HG21 . 19660 1 48 . 1 1 5 5 THR HG22 H 1 0.854 0.000 . . . . . A 5 THR HG22 . 19660 1 49 . 1 1 5 5 THR HG23 H 1 0.854 0.000 . . . . . A 5 THR HG23 . 19660 1 50 . 1 1 5 5 THR C C 13 176.984 0.000 . . . . . A 5 THR C . 19660 1 51 . 1 1 5 5 THR CA C 13 60.188 0.000 . . . . . A 5 THR CA . 19660 1 52 . 1 1 5 5 THR CB C 13 70.286 0.000 . . . . . A 5 THR CB . 19660 1 53 . 1 1 5 5 THR N N 15 109.185 0.045 . . . . . A 5 THR N . 19660 1 54 . 1 1 6 6 LEU H H 1 8.958 0.002 . . . . . A 6 LEU H . 19660 1 55 . 1 1 6 6 LEU HA H 1 3.973 0.002 . . . . . A 6 LEU HA . 19660 1 56 . 1 1 6 6 LEU HB2 H 1 1.911 0.002 . . . . . A 6 LEU HB2 . 19660 1 57 . 1 1 6 6 LEU HB3 H 1 1.580 0.001 . . . . . A 6 LEU HB3 . 19660 1 58 . 1 1 6 6 LEU HG H 1 1.754 0.004 . . . . . A 6 LEU HG . 19660 1 59 . 1 1 6 6 LEU HD11 H 1 0.873 0.000 . . . . . A 6 LEU HD11 . 19660 1 60 . 1 1 6 6 LEU HD12 H 1 0.873 0.000 . . . . . A 6 LEU HD12 . 19660 1 61 . 1 1 6 6 LEU HD13 H 1 0.873 0.000 . . . . . A 6 LEU HD13 . 19660 1 62 . 1 1 6 6 LEU HD21 H 1 0.624 0.000 . . . . . A 6 LEU HD21 . 19660 1 63 . 1 1 6 6 LEU HD22 H 1 0.624 0.000 . . . . . A 6 LEU HD22 . 19660 1 64 . 1 1 6 6 LEU HD23 H 1 0.624 0.000 . . . . . A 6 LEU HD23 . 19660 1 65 . 1 1 6 6 LEU CA C 13 57.624 0.000 . . . . . A 6 LEU CA . 19660 1 66 . 1 1 6 6 LEU CB C 13 42.892 0.001 . . . . . A 6 LEU CB . 19660 1 67 . 1 1 6 6 LEU CG C 13 26.943 0.000 . . . . . A 6 LEU CG . 19660 1 68 . 1 1 6 6 LEU N N 15 123.023 0.026 . . . . . A 6 LEU N . 19660 1 69 . 1 1 7 7 ASP H H 1 8.258 0.002 . . . . . A 7 ASP H . 19660 1 70 . 1 1 7 7 ASP HA H 1 4.534 0.004 . . . . . A 7 ASP HA . 19660 1 71 . 1 1 7 7 ASP HB2 H 1 2.687 0.005 . . . . . A 7 ASP HB2 . 19660 1 72 . 1 1 7 7 ASP HB3 H 1 2.858 0.004 . . . . . A 7 ASP HB3 . 19660 1 73 . 1 1 7 7 ASP C C 13 176.415 0.000 . . . . . A 7 ASP C . 19660 1 74 . 1 1 7 7 ASP CA C 13 53.740 0.000 . . . . . A 7 ASP CA . 19660 1 75 . 1 1 7 7 ASP CB C 13 40.155 0.003 . . . . . A 7 ASP CB . 19660 1 76 . 1 1 7 7 ASP N N 15 115.117 0.027 . . . . . A 7 ASP N . 19660 1 77 . 1 1 8 8 GLY H H 1 7.669 0.001 . . . . . A 8 GLY H . 19660 1 78 . 1 1 8 8 GLY HA2 H 1 3.766 0.003 . . . . . A 8 GLY HA2 . 19660 1 79 . 1 1 8 8 GLY HA3 H 1 4.242 0.004 . . . . . A 8 GLY HA3 . 19660 1 80 . 1 1 8 8 GLY C C 13 174.831 0.000 . . . . . A 8 GLY C . 19660 1 81 . 1 1 8 8 GLY CA C 13 45.409 0.010 . . . . . A 8 GLY CA . 19660 1 82 . 1 1 8 8 GLY N N 15 106.811 0.043 . . . . . A 8 GLY N . 19660 1 83 . 1 1 9 9 GLY H H 1 7.501 0.002 . . . . . A 9 GLY H . 19660 1 84 . 1 1 9 9 GLY HA2 H 1 3.804 0.004 . . . . . A 9 GLY HA2 . 19660 1 85 . 1 1 9 9 GLY HA3 H 1 4.431 0.003 . . . . . A 9 GLY HA3 . 19660 1 86 . 1 1 9 9 GLY C C 13 173.522 0.000 . . . . . A 9 GLY C . 19660 1 87 . 1 1 9 9 GLY CA C 13 44.078 0.000 . . . . . A 9 GLY CA . 19660 1 88 . 1 1 9 9 GLY N N 15 109.185 0.028 . . . . . A 9 GLY N . 19660 1 89 . 1 1 10 10 THR H H 1 8.115 0.003 . . . . . A 10 THR H . 19660 1 90 . 1 1 10 10 THR HA H 1 5.220 0.002 . . . . . A 10 THR HA . 19660 1 91 . 1 1 10 10 THR HB H 1 3.944 0.004 . . . . . A 10 THR HB . 19660 1 92 . 1 1 10 10 THR HG21 H 1 1.117 0.001 . . . . . A 10 THR HG21 . 19660 1 93 . 1 1 10 10 THR HG22 H 1 1.117 0.001 . . . . . A 10 THR HG22 . 19660 1 94 . 1 1 10 10 THR HG23 H 1 1.117 0.001 . . . . . A 10 THR HG23 . 19660 1 95 . 1 1 10 10 THR CA C 13 60.357 0.000 . . . . . A 10 THR CA . 19660 1 96 . 1 1 10 10 THR CB C 13 72.680 0.000 . . . . . A 10 THR CB . 19660 1 97 . 1 1 10 10 THR N N 15 109.837 0.030 . . . . . A 10 THR N . 19660 1 98 . 1 1 11 11 GLU H H 1 9.133 0.002 . . . . . A 11 GLU H . 19660 1 99 . 1 1 11 11 GLU HA H 1 4.626 0.002 . . . . . A 11 GLU HA . 19660 1 100 . 1 1 11 11 GLU HB2 H 1 1.727 0.001 . . . . . A 11 GLU HB2 . 19660 1 101 . 1 1 11 11 GLU HB3 H 1 1.793 0.002 . . . . . A 11 GLU HB3 . 19660 1 102 . 1 1 11 11 GLU HG2 H 1 2.127 0.008 . . . . . A 11 GLU HG2 . 19660 1 103 . 1 1 11 11 GLU HG3 H 1 1.923 0.004 . . . . . A 11 GLU HG3 . 19660 1 104 . 1 1 11 11 GLU C C 13 174.150 0.000 . . . . . A 11 GLU C . 19660 1 105 . 1 1 11 11 GLU CA C 13 54.669 0.000 . . . . . A 11 GLU CA . 19660 1 106 . 1 1 11 11 GLU CB C 13 33.344 0.001 . . . . . A 11 GLU CB . 19660 1 107 . 1 1 11 11 GLU CG C 13 35.408 0.002 . . . . . A 11 GLU CG . 19660 1 108 . 1 1 11 11 GLU N N 15 121.356 0.011 . . . . . A 11 GLU N . 19660 1 109 . 1 1 12 12 GLU H H 1 8.710 0.003 . . . . . A 12 GLU H . 19660 1 110 . 1 1 12 12 GLU HA H 1 4.466 0.002 . . . . . A 12 GLU HA . 19660 1 111 . 1 1 12 12 GLU HB2 H 1 2.015 0.002 . . . . . A 12 GLU HB2 . 19660 1 112 . 1 1 12 12 GLU HB3 H 1 2.223 0.007 . . . . . A 12 GLU HB3 . 19660 1 113 . 1 1 12 12 GLU HG2 H 1 1.926 0.005 . . . . . A 12 GLU HG2 . 19660 1 114 . 1 1 12 12 GLU HG3 H 1 1.926 0.005 . . . . . A 12 GLU HG3 . 19660 1 115 . 1 1 12 12 GLU C C 13 176.388 0.000 . . . . . A 12 GLU C . 19660 1 116 . 1 1 12 12 GLU CA C 13 55.607 0.000 . . . . . A 12 GLU CA . 19660 1 117 . 1 1 12 12 GLU CB C 13 29.840 0.000 . . . . . A 12 GLU CB . 19660 1 118 . 1 1 12 12 GLU N N 15 125.546 0.021 . . . . . A 12 GLU N . 19660 1 119 . 1 1 13 13 CYS H H 1 8.840 0.002 . . . . . A 13 CYS H . 19660 1 120 . 1 1 13 13 CYS HA H 1 4.917 0.002 . . . . . A 13 CYS HA . 19660 1 121 . 1 1 13 13 CYS HB2 H 1 3.199 0.006 . . . . . A 13 CYS HB2 . 19660 1 122 . 1 1 13 13 CYS HB3 H 1 2.749 0.004 . . . . . A 13 CYS HB3 . 19660 1 123 . 1 1 13 13 CYS CA C 13 52.626 0.000 . . . . . A 13 CYS CA . 19660 1 124 . 1 1 13 13 CYS CB C 13 37.284 0.007 . . . . . A 13 CYS CB . 19660 1 125 . 1 1 13 13 CYS N N 15 125.853 0.041 . . . . . A 13 CYS N . 19660 1 126 . 1 1 14 14 ILE H H 1 8.387 0.009 . . . . . A 14 ILE H . 19660 1 127 . 1 1 14 14 ILE HA H 1 4.292 0.001 . . . . . A 14 ILE HA . 19660 1 128 . 1 1 14 14 ILE HB H 1 1.835 0.001 . . . . . A 14 ILE HB . 19660 1 129 . 1 1 14 14 ILE HG12 H 1 1.834 0.000 . . . . . A 14 ILE HG12 . 19660 1 130 . 1 1 14 14 ILE HG13 H 1 1.385 0.003 . . . . . A 14 ILE HG13 . 19660 1 131 . 1 1 14 14 ILE HG21 H 1 1.073 0.001 . . . . . A 14 ILE HG21 . 19660 1 132 . 1 1 14 14 ILE HG22 H 1 1.073 0.001 . . . . . A 14 ILE HG22 . 19660 1 133 . 1 1 14 14 ILE HG23 H 1 1.073 0.001 . . . . . A 14 ILE HG23 . 19660 1 134 . 1 1 14 14 ILE HD11 H 1 0.958 0.001 . . . . . A 14 ILE HD11 . 19660 1 135 . 1 1 14 14 ILE HD12 H 1 0.958 0.001 . . . . . A 14 ILE HD12 . 19660 1 136 . 1 1 14 14 ILE HD13 H 1 0.958 0.001 . . . . . A 14 ILE HD13 . 19660 1 137 . 1 1 14 14 ILE CA C 13 60.386 0.000 . . . . . A 14 ILE CA . 19660 1 138 . 1 1 14 14 ILE CG1 C 13 27.892 0.009 . . . . . A 14 ILE CG1 . 19660 1 139 . 1 1 14 14 ILE CG2 C 13 17.009 0.000 . . . . . A 14 ILE CG2 . 19660 1 140 . 1 1 14 14 ILE CD1 C 13 12.740 0.000 . . . . . A 14 ILE CD1 . 19660 1 141 . 1 1 14 14 ILE N N 15 127.700 0.034 . . . . . A 14 ILE N . 19660 1 142 . 1 1 15 15 PRO HA H 1 4.429 0.001 . . . . . A 15 PRO HA . 19660 1 143 . 1 1 15 15 PRO HB2 H 1 1.946 0.004 . . . . . A 15 PRO HB2 . 19660 1 144 . 1 1 15 15 PRO HB3 H 1 2.356 0.002 . . . . . A 15 PRO HB3 . 19660 1 145 . 1 1 15 15 PRO HG2 H 1 2.123 0.001 . . . . . A 15 PRO HG2 . 19660 1 146 . 1 1 15 15 PRO HG3 H 1 2.053 0.002 . . . . . A 15 PRO HG3 . 19660 1 147 . 1 1 15 15 PRO HD2 H 1 4.202 0.001 . . . . . A 15 PRO HD2 . 19660 1 148 . 1 1 15 15 PRO HD3 H 1 3.730 0.002 . . . . . A 15 PRO HD3 . 19660 1 149 . 1 1 15 15 PRO CA C 13 63.787 0.000 . . . . . A 15 PRO CA . 19660 1 150 . 1 1 15 15 PRO CB C 13 32.406 0.000 . . . . . A 15 PRO CB . 19660 1 151 . 1 1 15 15 PRO CG C 13 27.744 0.005 . . . . . A 15 PRO CG . 19660 1 152 . 1 1 15 15 PRO CD C 13 51.892 0.005 . . . . . A 15 PRO CD . 19660 1 153 . 1 1 16 16 GLY H H 1 8.752 0.001 . . . . . A 16 GLY H . 19660 1 154 . 1 1 16 16 GLY HA2 H 1 4.287 0.001 . . . . . A 16 GLY HA2 . 19660 1 155 . 1 1 16 16 GLY HA3 H 1 3.628 0.005 . . . . . A 16 GLY HA3 . 19660 1 156 . 1 1 16 16 GLY CA C 13 46.034 0.007 . . . . . A 16 GLY CA . 19660 1 157 . 1 1 16 16 GLY N N 15 111.774 0.000 . . . . . A 16 GLY N . 19660 1 158 . 1 1 17 17 ILE H H 1 7.527 0.002 . . . . . A 17 ILE H . 19660 1 159 . 1 1 17 17 ILE HA H 1 3.970 0.003 . . . . . A 17 ILE HA . 19660 1 160 . 1 1 17 17 ILE HB H 1 1.399 0.001 . . . . . A 17 ILE HB . 19660 1 161 . 1 1 17 17 ILE HG12 H 1 1.132 0.007 . . . . . A 17 ILE HG12 . 19660 1 162 . 1 1 17 17 ILE HG13 H 1 0.944 0.006 . . . . . A 17 ILE HG13 . 19660 1 163 . 1 1 17 17 ILE HG21 H 1 0.706 0.001 . . . . . A 17 ILE HG21 . 19660 1 164 . 1 1 17 17 ILE HG22 H 1 0.706 0.001 . . . . . A 17 ILE HG22 . 19660 1 165 . 1 1 17 17 ILE HG23 H 1 0.706 0.001 . . . . . A 17 ILE HG23 . 19660 1 166 . 1 1 17 17 ILE HD11 H 1 0.310 0.003 . . . . . A 17 ILE HD11 . 19660 1 167 . 1 1 17 17 ILE HD12 H 1 0.310 0.003 . . . . . A 17 ILE HD12 . 19660 1 168 . 1 1 17 17 ILE HD13 H 1 0.310 0.003 . . . . . A 17 ILE HD13 . 19660 1 169 . 1 1 17 17 ILE CA C 13 62.088 0.000 . . . . . A 17 ILE CA . 19660 1 170 . 1 1 17 17 ILE CB C 13 39.291 0.000 . . . . . A 17 ILE CB . 19660 1 171 . 1 1 17 17 ILE CG1 C 13 26.974 0.001 . . . . . A 17 ILE CG1 . 19660 1 172 . 1 1 17 17 ILE CG2 C 13 21.299 0.000 . . . . . A 17 ILE CG2 . 19660 1 173 . 1 1 17 17 ILE CD1 C 13 16.604 0.000 . . . . . A 17 ILE CD1 . 19660 1 174 . 1 1 17 17 ILE N N 15 118.758 0.023 . . . . . A 17 ILE N . 19660 1 175 . 1 1 18 18 TYR HA H 1 4.700 0.002 . . . . . A 18 TYR HA . 19660 1 176 . 1 1 18 18 TYR HB2 H 1 3.355 0.003 . . . . . A 18 TYR HB2 . 19660 1 177 . 1 1 18 18 TYR HB3 H 1 2.823 0.000 . . . . . A 18 TYR HB3 . 19660 1 178 . 1 1 18 18 TYR HD1 H 1 7.037 0.003 . . . . . A 18 TYR HD1 . 19660 1 179 . 1 1 18 18 TYR HD2 H 1 7.037 0.003 . . . . . A 18 TYR HD2 . 19660 1 180 . 1 1 18 18 TYR HE1 H 1 6.820 0.003 . . . . . A 18 TYR HE1 . 19660 1 181 . 1 1 18 18 TYR HE2 H 1 6.820 0.003 . . . . . A 18 TYR HE2 . 19660 1 182 . 1 1 18 18 TYR CA C 13 57.373 0.000 . . . . . A 18 TYR CA . 19660 1 183 . 1 1 18 18 TYR CB C 13 39.765 0.038 . . . . . A 18 TYR CB . 19660 1 184 . 1 1 18 18 TYR CD2 C 13 132.824 0.000 . . . . . A 18 TYR CD2 . 19660 1 185 . 1 1 18 18 TYR CE2 C 13 118.581 0.000 . . . . . A 18 TYR CE2 . 19660 1 186 . 1 1 19 19 ASN H H 1 8.512 0.007 . . . . . A 19 ASN H . 19660 1 187 . 1 1 19 19 ASN HA H 1 4.748 0.003 . . . . . A 19 ASN HA . 19660 1 188 . 1 1 19 19 ASN HB2 H 1 3.158 0.005 . . . . . A 19 ASN HB2 . 19660 1 189 . 1 1 19 19 ASN HB3 H 1 2.791 0.001 . . . . . A 19 ASN HB3 . 19660 1 190 . 1 1 19 19 ASN HD21 H 1 7.099 0.002 . . . . . A 19 ASN HD21 . 19660 1 191 . 1 1 19 19 ASN HD22 H 1 7.433 0.001 . . . . . A 19 ASN HD22 . 19660 1 192 . 1 1 19 19 ASN C C 13 174.728 0.000 . . . . . A 19 ASN C . 19660 1 193 . 1 1 19 19 ASN CA C 13 52.796 0.000 . . . . . A 19 ASN CA . 19660 1 194 . 1 1 19 19 ASN CB C 13 39.389 0.030 . . . . . A 19 ASN CB . 19660 1 195 . 1 1 19 19 ASN N N 15 118.488 0.038 . . . . . A 19 ASN N . 19660 1 196 . 1 1 19 19 ASN ND2 N 15 110.698 0.059 . . . . . A 19 ASN ND2 . 19660 1 197 . 1 1 20 20 VAL H H 1 8.064 0.002 . . . . . A 20 VAL H . 19660 1 198 . 1 1 20 20 VAL HA H 1 4.687 0.002 . . . . . A 20 VAL HA . 19660 1 199 . 1 1 20 20 VAL HB H 1 2.091 0.001 . . . . . A 20 VAL HB . 19660 1 200 . 1 1 20 20 VAL HG11 H 1 0.773 0.002 . . . . . A 20 VAL HG11 . 19660 1 201 . 1 1 20 20 VAL HG12 H 1 0.773 0.002 . . . . . A 20 VAL HG12 . 19660 1 202 . 1 1 20 20 VAL HG13 H 1 0.773 0.002 . . . . . A 20 VAL HG13 . 19660 1 203 . 1 1 20 20 VAL HG21 H 1 0.508 0.001 . . . . . A 20 VAL HG21 . 19660 1 204 . 1 1 20 20 VAL HG22 H 1 0.508 0.001 . . . . . A 20 VAL HG22 . 19660 1 205 . 1 1 20 20 VAL HG23 H 1 0.508 0.001 . . . . . A 20 VAL HG23 . 19660 1 206 . 1 1 20 20 VAL C C 13 173.641 0.000 . . . . . A 20 VAL C . 19660 1 207 . 1 1 20 20 VAL CA C 13 60.122 0.000 . . . . . A 20 VAL CA . 19660 1 208 . 1 1 20 20 VAL CB C 13 36.941 0.000 . . . . . A 20 VAL CB . 19660 1 209 . 1 1 20 20 VAL CG1 C 13 22.864 0.000 . . . . . A 20 VAL CG1 . 19660 1 210 . 1 1 20 20 VAL CG2 C 13 18.653 0.000 . . . . . A 20 VAL CG2 . 19660 1 211 . 1 1 20 20 VAL N N 15 114.324 0.038 . . . . . A 20 VAL N . 19660 1 212 . 1 1 21 21 CYS H H 1 9.308 0.002 . . . . . A 21 CYS H . 19660 1 213 . 1 1 21 21 CYS HA H 1 5.531 0.005 . . . . . A 21 CYS HA . 19660 1 214 . 1 1 21 21 CYS HB2 H 1 3.115 0.004 . . . . . A 21 CYS HB2 . 19660 1 215 . 1 1 21 21 CYS HB3 H 1 2.848 0.003 . . . . . A 21 CYS HB3 . 19660 1 216 . 1 1 21 21 CYS C C 13 169.343 0.000 . . . . . A 21 CYS C . 19660 1 217 . 1 1 21 21 CYS CA C 13 52.500 0.000 . . . . . A 21 CYS CA . 19660 1 218 . 1 1 21 21 CYS CB C 13 38.420 0.012 . . . . . A 21 CYS CB . 19660 1 219 . 1 1 21 21 CYS N N 15 117.375 0.027 . . . . . A 21 CYS N . 19660 1 220 . 1 1 22 22 VAL H H 1 9.168 0.003 . . . . . A 22 VAL H . 19660 1 221 . 1 1 22 22 VAL HA H 1 5.479 0.001 . . . . . A 22 VAL HA . 19660 1 222 . 1 1 22 22 VAL HB H 1 2.071 0.003 . . . . . A 22 VAL HB . 19660 1 223 . 1 1 22 22 VAL HG11 H 1 0.982 0.003 . . . . . A 22 VAL HG11 . 19660 1 224 . 1 1 22 22 VAL HG12 H 1 0.982 0.003 . . . . . A 22 VAL HG12 . 19660 1 225 . 1 1 22 22 VAL HG13 H 1 0.982 0.003 . . . . . A 22 VAL HG13 . 19660 1 226 . 1 1 22 22 VAL HG21 H 1 0.982 0.003 . . . . . A 22 VAL HG21 . 19660 1 227 . 1 1 22 22 VAL HG22 H 1 0.982 0.003 . . . . . A 22 VAL HG22 . 19660 1 228 . 1 1 22 22 VAL HG23 H 1 0.982 0.003 . . . . . A 22 VAL HG23 . 19660 1 229 . 1 1 22 22 VAL CA C 13 60.604 0.000 . . . . . A 22 VAL CA . 19660 1 230 . 1 1 22 22 VAL CB C 13 36.237 0.000 . . . . . A 22 VAL CB . 19660 1 231 . 1 1 22 22 VAL CG1 C 13 21.367 0.000 . . . . . A 22 VAL CG1 . 19660 1 232 . 1 1 22 22 VAL N N 15 118.966 0.038 . . . . . A 22 VAL N . 19660 1 233 . 1 1 23 23 HIS H H 1 9.214 0.005 . . . . . A 23 HIS H . 19660 1 234 . 1 1 23 23 HIS HA H 1 5.515 0.003 . . . . . A 23 HIS HA . 19660 1 235 . 1 1 23 23 HIS HB2 H 1 3.394 0.004 . . . . . A 23 HIS HB2 . 19660 1 236 . 1 1 23 23 HIS HB3 H 1 3.039 0.003 . . . . . A 23 HIS HB3 . 19660 1 237 . 1 1 23 23 HIS HD2 H 1 7.029 0.003 . . . . . A 23 HIS HD2 . 19660 1 238 . 1 1 23 23 HIS HE1 H 1 7.855 0.006 . . . . . A 23 HIS HE1 . 19660 1 239 . 1 1 23 23 HIS CA C 13 54.238 0.000 . . . . . A 23 HIS CA . 19660 1 240 . 1 1 23 23 HIS CB C 13 34.402 0.005 . . . . . A 23 HIS CB . 19660 1 241 . 1 1 23 23 HIS CD2 C 13 116.552 0.000 . . . . . A 23 HIS CD2 . 19660 1 242 . 1 1 23 23 HIS CE1 C 13 138.624 0.000 . . . . . A 23 HIS CE1 . 19660 1 243 . 1 1 23 23 HIS N N 15 127.041 0.026 . . . . . A 23 HIS N . 19660 1 244 . 1 1 24 24 TYR H H 1 8.967 0.003 . . . . . A 24 TYR H . 19660 1 245 . 1 1 24 24 TYR HA H 1 4.623 0.001 . . . . . A 24 TYR HA . 19660 1 246 . 1 1 24 24 TYR HB2 H 1 2.068 0.005 . . . . . A 24 TYR HB2 . 19660 1 247 . 1 1 24 24 TYR HB3 H 1 1.533 0.003 . . . . . A 24 TYR HB3 . 19660 1 248 . 1 1 24 24 TYR HD1 H 1 6.664 0.000 . . . . . A 24 TYR HD1 . 19660 1 249 . 1 1 24 24 TYR HD2 H 1 6.664 0.000 . . . . . A 24 TYR HD2 . 19660 1 250 . 1 1 24 24 TYR HE1 H 1 6.655 0.000 . . . . . A 24 TYR HE1 . 19660 1 251 . 1 1 24 24 TYR HE2 H 1 6.655 0.000 . . . . . A 24 TYR HE2 . 19660 1 252 . 1 1 24 24 TYR CA C 13 56.650 0.000 . . . . . A 24 TYR CA . 19660 1 253 . 1 1 24 24 TYR CB C 13 41.048 0.017 . . . . . A 24 TYR CB . 19660 1 254 . 1 1 24 24 TYR CD2 C 13 133.577 0.000 . . . . . A 24 TYR CD2 . 19660 1 255 . 1 1 24 24 TYR CE2 C 13 117.480 0.000 . . . . . A 24 TYR CE2 . 19660 1 256 . 1 1 24 24 TYR N N 15 132.376 0.043 . . . . . A 24 TYR N . 19660 1 257 . 1 1 25 25 LYS H H 1 8.028 0.004 . . . . . A 25 LYS H . 19660 1 258 . 1 1 25 25 LYS HA H 1 4.829 0.004 . . . . . A 25 LYS HA . 19660 1 259 . 1 1 25 25 LYS HB2 H 1 1.557 0.002 . . . . . A 25 LYS HB2 . 19660 1 260 . 1 1 25 25 LYS HB3 H 1 1.199 0.002 . . . . . A 25 LYS HB3 . 19660 1 261 . 1 1 25 25 LYS HG2 H 1 1.204 0.000 . . . . . A 25 LYS HG2 . 19660 1 262 . 1 1 25 25 LYS HG3 H 1 1.157 0.000 . . . . . A 25 LYS HG3 . 19660 1 263 . 1 1 25 25 LYS HD2 H 1 1.625 0.002 . . . . . A 25 LYS HD2 . 19660 1 264 . 1 1 25 25 LYS HD3 H 1 1.449 0.002 . . . . . A 25 LYS HD3 . 19660 1 265 . 1 1 25 25 LYS HE2 H 1 2.898 0.003 . . . . . A 25 LYS HE2 . 19660 1 266 . 1 1 25 25 LYS HE3 H 1 2.855 0.003 . . . . . A 25 LYS HE3 . 19660 1 267 . 1 1 25 25 LYS C C 13 173.479 0.000 . . . . . A 25 LYS C . 19660 1 268 . 1 1 25 25 LYS CA C 13 56.248 0.000 . . . . . A 25 LYS CA . 19660 1 269 . 1 1 25 25 LYS CB C 13 36.269 0.001 . . . . . A 25 LYS CB . 19660 1 270 . 1 1 25 25 LYS CG C 13 25.350 0.010 . . . . . A 25 LYS CG . 19660 1 271 . 1 1 25 25 LYS CD C 13 29.550 0.005 . . . . . A 25 LYS CD . 19660 1 272 . 1 1 25 25 LYS CE C 13 42.325 0.001 . . . . . A 25 LYS CE . 19660 1 273 . 1 1 26 26 SER H H 1 9.314 0.004 . . . . . A 26 SER H . 19660 1 274 . 1 1 26 26 SER HA H 1 4.959 0.004 . . . . . A 26 SER HA . 19660 1 275 . 1 1 26 26 SER HB2 H 1 4.439 0.006 . . . . . A 26 SER HB2 . 19660 1 276 . 1 1 26 26 SER HB3 H 1 3.841 0.004 . . . . . A 26 SER HB3 . 19660 1 277 . 1 1 26 26 SER C C 13 174.081 0.000 . . . . . A 26 SER C . 19660 1 278 . 1 1 26 26 SER CA C 13 56.012 0.000 . . . . . A 26 SER CA . 19660 1 279 . 1 1 26 26 SER CB C 13 66.581 0.011 . . . . . A 26 SER CB . 19660 1 280 . 1 1 26 26 SER N N 15 125.633 0.048 . . . . . A 26 SER N . 19660 1 281 . 1 1 27 27 GLU H H 1 8.848 0.002 . . . . . A 27 GLU H . 19660 1 282 . 1 1 27 27 GLU HA H 1 4.076 0.001 . . . . . A 27 GLU HA . 19660 1 283 . 1 1 27 27 GLU HB2 H 1 2.044 0.003 . . . . . A 27 GLU HB2 . 19660 1 284 . 1 1 27 27 GLU HB3 H 1 2.044 0.003 . . . . . A 27 GLU HB3 . 19660 1 285 . 1 1 27 27 GLU HG2 H 1 2.332 0.003 . . . . . A 27 GLU HG2 . 19660 1 286 . 1 1 27 27 GLU HG3 H 1 2.332 0.003 . . . . . A 27 GLU HG3 . 19660 1 287 . 1 1 27 27 GLU CA C 13 59.149 0.000 . . . . . A 27 GLU CA . 19660 1 288 . 1 1 27 27 GLU CB C 13 29.512 0.000 . . . . . A 27 GLU CB . 19660 1 289 . 1 1 27 27 GLU CG C 13 34.073 0.000 . . . . . A 27 GLU CG . 19660 1 290 . 1 1 27 27 GLU N N 15 118.790 0.026 . . . . . A 27 GLU N . 19660 1 291 . 1 1 28 28 ASP H H 1 8.145 0.002 . . . . . A 28 ASP H . 19660 1 292 . 1 1 28 28 ASP HA H 1 4.818 0.003 . . . . . A 28 ASP HA . 19660 1 293 . 1 1 28 28 ASP HB2 H 1 2.746 0.003 . . . . . A 28 ASP HB2 . 19660 1 294 . 1 1 28 28 ASP HB3 H 1 2.586 0.005 . . . . . A 28 ASP HB3 . 19660 1 295 . 1 1 28 28 ASP C C 13 175.500 0.000 . . . . . A 28 ASP C . 19660 1 296 . 1 1 28 28 ASP CA C 13 54.565 0.000 . . . . . A 28 ASP CA . 19660 1 297 . 1 1 28 28 ASP CB C 13 43.282 0.000 . . . . . A 28 ASP CB . 19660 1 298 . 1 1 28 28 ASP N N 15 114.555 0.013 . . . . . A 28 ASP N . 19660 1 299 . 1 1 29 29 GLU H H 1 7.774 0.002 . . . . . A 29 GLU H . 19660 1 300 . 1 1 29 29 GLU HA H 1 4.785 0.008 . . . . . A 29 GLU HA . 19660 1 301 . 1 1 29 29 GLU HB2 H 1 2.094 0.006 . . . . . A 29 GLU HB2 . 19660 1 302 . 1 1 29 29 GLU HB3 H 1 2.094 0.006 . . . . . A 29 GLU HB3 . 19660 1 303 . 1 1 29 29 GLU HG2 H 1 2.244 0.003 . . . . . A 29 GLU HG2 . 19660 1 304 . 1 1 29 29 GLU HG3 H 1 2.244 0.003 . . . . . A 29 GLU HG3 . 19660 1 305 . 1 1 29 29 GLU C C 13 173.282 0.000 . . . . . A 29 GLU C . 19660 1 306 . 1 1 29 29 GLU CA C 13 55.671 0.000 . . . . . A 29 GLU CA . 19660 1 307 . 1 1 29 29 GLU CB C 13 33.870 0.000 . . . . . A 29 GLU CB . 19660 1 308 . 1 1 29 29 GLU CG C 13 36.154 0.000 . . . . . A 29 GLU CG . 19660 1 309 . 1 1 29 29 GLU N N 15 119.483 0.019 . . . . . A 29 GLU N . 19660 1 310 . 1 1 30 30 GLU H H 1 8.419 0.003 . . . . . A 30 GLU H . 19660 1 311 . 1 1 30 30 GLU HA H 1 5.483 0.002 . . . . . A 30 GLU HA . 19660 1 312 . 1 1 30 30 GLU HB2 H 1 1.980 0.004 . . . . . A 30 GLU HB2 . 19660 1 313 . 1 1 30 30 GLU HB3 H 1 2.147 0.003 . . . . . A 30 GLU HB3 . 19660 1 314 . 1 1 30 30 GLU HG2 H 1 2.828 0.003 . . . . . A 30 GLU HG2 . 19660 1 315 . 1 1 30 30 GLU HG3 H 1 2.308 0.004 . . . . . A 30 GLU HG3 . 19660 1 316 . 1 1 30 30 GLU C C 13 174.486 0.000 . . . . . A 30 GLU C . 19660 1 317 . 1 1 30 30 GLU CA C 13 55.052 0.000 . . . . . A 30 GLU CA . 19660 1 318 . 1 1 30 30 GLU CB C 13 32.853 0.010 . . . . . A 30 GLU CB . 19660 1 319 . 1 1 30 30 GLU CG C 13 36.616 0.047 . . . . . A 30 GLU CG . 19660 1 320 . 1 1 30 30 GLU N N 15 122.376 0.027 . . . . . A 30 GLU N . 19660 1 321 . 1 1 31 31 TYR H H 1 9.089 0.001 . . . . . A 31 TYR H . 19660 1 322 . 1 1 31 31 TYR HA H 1 4.990 0.001 . . . . . A 31 TYR HA . 19660 1 323 . 1 1 31 31 TYR HB2 H 1 3.232 0.002 . . . . . A 31 TYR HB2 . 19660 1 324 . 1 1 31 31 TYR HB3 H 1 3.090 0.002 . . . . . A 31 TYR HB3 . 19660 1 325 . 1 1 31 31 TYR HD1 H 1 6.688 0.000 . . . . . A 31 TYR HD1 . 19660 1 326 . 1 1 31 31 TYR HD2 H 1 6.688 0.000 . . . . . A 31 TYR HD2 . 19660 1 327 . 1 1 31 31 TYR HE1 H 1 6.262 0.003 . . . . . A 31 TYR HE1 . 19660 1 328 . 1 1 31 31 TYR HE2 H 1 6.262 0.003 . . . . . A 31 TYR HE2 . 19660 1 329 . 1 1 31 31 TYR C C 13 173.240 0.000 . . . . . A 31 TYR C . 19660 1 330 . 1 1 31 31 TYR CA C 13 57.358 0.000 . . . . . A 31 TYR CA . 19660 1 331 . 1 1 31 31 TYR CB C 13 40.759 0.002 . . . . . A 31 TYR CB . 19660 1 332 . 1 1 31 31 TYR CD2 C 13 133.509 0.000 . . . . . A 31 TYR CD2 . 19660 1 333 . 1 1 31 31 TYR CE2 C 13 118.697 0.000 . . . . . A 31 TYR CE2 . 19660 1 334 . 1 1 31 31 TYR N N 15 119.914 0.026 . . . . . A 31 TYR N . 19660 1 335 . 1 1 32 32 LYS H H 1 8.643 0.003 . . . . . A 32 LYS H . 19660 1 336 . 1 1 32 32 LYS HA H 1 5.456 0.003 . . . . . A 32 LYS HA . 19660 1 337 . 1 1 32 32 LYS HB2 H 1 1.742 0.004 . . . . . A 32 LYS HB2 . 19660 1 338 . 1 1 32 32 LYS HB3 H 1 1.288 0.006 . . . . . A 32 LYS HB3 . 19660 1 339 . 1 1 32 32 LYS CA C 13 55.934 0.000 . . . . . A 32 LYS CA . 19660 1 340 . 1 1 32 32 LYS CB C 13 37.342 0.039 . . . . . A 32 LYS CB . 19660 1 341 . 1 1 32 32 LYS N N 15 121.363 0.034 . . . . . A 32 LYS N . 19660 1 342 . 1 1 33 33 SER H H 1 8.151 0.002 . . . . . A 33 SER H . 19660 1 343 . 1 1 33 33 SER HA H 1 4.599 0.003 . . . . . A 33 SER HA . 19660 1 344 . 1 1 33 33 SER HB2 H 1 4.183 0.004 . . . . . A 33 SER HB2 . 19660 1 345 . 1 1 33 33 SER HB3 H 1 3.884 0.005 . . . . . A 33 SER HB3 . 19660 1 346 . 1 1 33 33 SER C C 13 174.210 0.000 . . . . . A 33 SER C . 19660 1 347 . 1 1 33 33 SER CA C 13 58.123 0.000 . . . . . A 33 SER CA . 19660 1 348 . 1 1 33 33 SER CB C 13 66.263 0.004 . . . . . A 33 SER CB . 19660 1 349 . 1 1 33 33 SER N N 15 113.477 0.038 . . . . . A 33 SER N . 19660 1 350 . 1 1 34 34 CYS H H 1 8.652 0.002 . . . . . A 34 CYS H . 19660 1 351 . 1 1 34 34 CYS HA H 1 5.294 0.002 . . . . . A 34 CYS HA . 19660 1 352 . 1 1 34 34 CYS HB2 H 1 2.757 0.004 . . . . . A 34 CYS HB2 . 19660 1 353 . 1 1 34 34 CYS HB3 H 1 2.398 0.005 . . . . . A 34 CYS HB3 . 19660 1 354 . 1 1 34 34 CYS C C 13 175.636 0.000 . . . . . A 34 CYS C . 19660 1 355 . 1 1 34 34 CYS CA C 13 58.728 0.000 . . . . . A 34 CYS CA . 19660 1 356 . 1 1 34 34 CYS CB C 13 45.514 0.000 . . . . . A 34 CYS CB . 19660 1 357 . 1 1 34 34 CYS N N 15 118.998 0.037 . . . . . A 34 CYS N . 19660 1 358 . 1 1 35 35 GLY H H 1 9.451 0.002 . . . . . A 35 GLY H . 19660 1 359 . 1 1 35 35 GLY HA2 H 1 3.769 0.007 . . . . . A 35 GLY HA2 . 19660 1 360 . 1 1 35 35 GLY HA3 H 1 4.567 0.004 . . . . . A 35 GLY HA3 . 19660 1 361 . 1 1 35 35 GLY CA C 13 45.922 0.004 . . . . . A 35 GLY CA . 19660 1 362 . 1 1 35 35 GLY N N 15 112.013 0.028 . . . . . A 35 GLY N . 19660 1 363 . 1 1 36 36 ILE H H 1 8.576 0.003 . . . . . A 36 ILE H . 19660 1 364 . 1 1 36 36 ILE HA H 1 4.851 0.005 . . . . . A 36 ILE HA . 19660 1 365 . 1 1 36 36 ILE HB H 1 1.833 0.002 . . . . . A 36 ILE HB . 19660 1 366 . 1 1 36 36 ILE HG12 H 1 1.397 0.002 . . . . . A 36 ILE HG12 . 19660 1 367 . 1 1 36 36 ILE HG13 H 1 1.091 0.003 . . . . . A 36 ILE HG13 . 19660 1 368 . 1 1 36 36 ILE HG21 H 1 1.015 0.002 . . . . . A 36 ILE HG21 . 19660 1 369 . 1 1 36 36 ILE HG22 H 1 1.015 0.002 . . . . . A 36 ILE HG22 . 19660 1 370 . 1 1 36 36 ILE HG23 H 1 1.015 0.002 . . . . . A 36 ILE HG23 . 19660 1 371 . 1 1 36 36 ILE HD11 H 1 0.766 0.002 . . . . . A 36 ILE HD11 . 19660 1 372 . 1 1 36 36 ILE HD12 H 1 0.766 0.002 . . . . . A 36 ILE HD12 . 19660 1 373 . 1 1 36 36 ILE HD13 H 1 0.766 0.002 . . . . . A 36 ILE HD13 . 19660 1 374 . 1 1 36 36 ILE CA C 13 59.877 0.000 . . . . . A 36 ILE CA . 19660 1 375 . 1 1 36 36 ILE CG1 C 13 27.233 0.020 . . . . . A 36 ILE CG1 . 19660 1 376 . 1 1 36 36 ILE CG2 C 13 18.690 0.000 . . . . . A 36 ILE CG2 . 19660 1 377 . 1 1 36 36 ILE CD1 C 13 13.689 0.000 . . . . . A 36 ILE CD1 . 19660 1 378 . 1 1 36 36 ILE N N 15 118.738 0.031 . . . . . A 36 ILE N . 19660 1 379 . 1 1 37 37 GLN HA H 1 3.947 0.000 . . . . . A 37 GLN HA . 19660 1 380 . 1 1 37 37 GLN HB2 H 1 2.127 0.003 . . . . . A 37 GLN HB2 . 19660 1 381 . 1 1 37 37 GLN HB3 H 1 2.028 0.000 . . . . . A 37 GLN HB3 . 19660 1 382 . 1 1 37 37 GLN HG2 H 1 2.345 0.004 . . . . . A 37 GLN HG2 . 19660 1 383 . 1 1 37 37 GLN HG3 H 1 2.267 0.005 . . . . . A 37 GLN HG3 . 19660 1 384 . 1 1 37 37 GLN HE21 H 1 6.808 0.005 . . . . . A 37 GLN HE21 . 19660 1 385 . 1 1 37 37 GLN HE22 H 1 7.479 0.004 . . . . . A 37 GLN HE22 . 19660 1 386 . 1 1 37 37 GLN CB C 13 28.265 0.008 . . . . . A 37 GLN CB . 19660 1 387 . 1 1 37 37 GLN CG C 13 33.310 0.004 . . . . . A 37 GLN CG . 19660 1 388 . 1 1 37 37 GLN CD C 13 179.344 0.000 . . . . . A 37 GLN CD . 19660 1 389 . 1 1 37 37 GLN NE2 N 15 112.126 0.041 . . . . . A 37 GLN NE2 . 19660 1 390 . 1 1 38 38 GLU H H 1 9.140 0.001 . . . . . A 38 GLU H . 19660 1 391 . 1 1 38 38 GLU HA H 1 4.054 0.001 . . . . . A 38 GLU HA . 19660 1 392 . 1 1 38 38 GLU HB2 H 1 2.029 0.000 . . . . . A 38 GLU HB2 . 19660 1 393 . 1 1 38 38 GLU HB3 H 1 2.029 0.000 . . . . . A 38 GLU HB3 . 19660 1 394 . 1 1 38 38 GLU HG2 H 1 2.431 0.005 . . . . . A 38 GLU HG2 . 19660 1 395 . 1 1 38 38 GLU HG3 H 1 2.431 0.005 . . . . . A 38 GLU HG3 . 19660 1 396 . 1 1 38 38 GLU C C 13 177.610 0.000 . . . . . A 38 GLU C . 19660 1 397 . 1 1 38 38 GLU CA C 13 59.831 0.000 . . . . . A 38 GLU CA . 19660 1 398 . 1 1 38 38 GLU CG C 13 37.447 0.039 . . . . . A 38 GLU CG . 19660 1 399 . 1 1 38 38 GLU N N 15 117.838 0.033 . . . . . A 38 GLU N . 19660 1 400 . 1 1 39 39 GLU H H 1 7.933 0.001 . . . . . A 39 GLU H . 19660 1 401 . 1 1 39 39 GLU HA H 1 4.362 0.002 . . . . . A 39 GLU HA . 19660 1 402 . 1 1 39 39 GLU HB2 H 1 2.216 0.001 . . . . . A 39 GLU HB2 . 19660 1 403 . 1 1 39 39 GLU HB3 H 1 2.216 0.001 . . . . . A 39 GLU HB3 . 19660 1 404 . 1 1 39 39 GLU HG2 H 1 2.361 0.002 . . . . . A 39 GLU HG2 . 19660 1 405 . 1 1 39 39 GLU HG3 H 1 2.361 0.002 . . . . . A 39 GLU HG3 . 19660 1 406 . 1 1 39 39 GLU C C 13 177.387 0.000 . . . . . A 39 GLU C . 19660 1 407 . 1 1 39 39 GLU CA C 13 57.157 0.000 . . . . . A 39 GLU CA . 19660 1 408 . 1 1 39 39 GLU CB C 13 29.808 0.000 . . . . . A 39 GLU CB . 19660 1 409 . 1 1 39 39 GLU N N 15 117.727 0.028 . . . . . A 39 GLU N . 19660 1 410 . 1 1 40 40 CYS H H 1 7.745 0.003 . . . . . A 40 CYS H . 19660 1 411 . 1 1 40 40 CYS HA H 1 4.372 0.004 . . . . . A 40 CYS HA . 19660 1 412 . 1 1 40 40 CYS HB2 H 1 3.458 0.004 . . . . . A 40 CYS HB2 . 19660 1 413 . 1 1 40 40 CYS HB3 H 1 3.233 0.002 . . . . . A 40 CYS HB3 . 19660 1 414 . 1 1 40 40 CYS C C 13 174.430 0.000 . . . . . A 40 CYS C . 19660 1 415 . 1 1 40 40 CYS CA C 13 58.787 0.000 . . . . . A 40 CYS CA . 19660 1 416 . 1 1 40 40 CYS CB C 13 44.304 0.000 . . . . . A 40 CYS CB . 19660 1 417 . 1 1 40 40 CYS N N 15 117.847 0.022 . . . . . A 40 CYS N . 19660 1 418 . 1 1 41 41 GLU H H 1 7.680 0.002 . . . . . A 41 GLU H . 19660 1 419 . 1 1 41 41 GLU HA H 1 4.338 0.002 . . . . . A 41 GLU HA . 19660 1 420 . 1 1 41 41 GLU HB2 H 1 1.926 0.002 . . . . . A 41 GLU HB2 . 19660 1 421 . 1 1 41 41 GLU HB3 H 1 2.062 0.003 . . . . . A 41 GLU HB3 . 19660 1 422 . 1 1 41 41 GLU HG2 H 1 2.226 0.007 . . . . . A 41 GLU HG2 . 19660 1 423 . 1 1 41 41 GLU HG3 H 1 2.301 0.001 . . . . . A 41 GLU HG3 . 19660 1 424 . 1 1 41 41 GLU CA C 13 56.224 0.000 . . . . . A 41 GLU CA . 19660 1 425 . 1 1 41 41 GLU CB C 13 31.100 0.004 . . . . . A 41 GLU CB . 19660 1 426 . 1 1 41 41 GLU N N 15 120.521 0.023 . . . . . A 41 GLU N . 19660 1 427 . 1 1 42 42 ASP H H 1 8.254 0.003 . . . . . A 42 ASP H . 19660 1 428 . 1 1 42 42 ASP HA H 1 4.592 0.002 . . . . . A 42 ASP HA . 19660 1 429 . 1 1 42 42 ASP HB2 H 1 2.770 0.002 . . . . . A 42 ASP HB2 . 19660 1 430 . 1 1 42 42 ASP HB3 H 1 2.606 0.003 . . . . . A 42 ASP HB3 . 19660 1 431 . 1 1 42 42 ASP CA C 13 54.574 0.000 . . . . . A 42 ASP CA . 19660 1 432 . 1 1 42 42 ASP CB C 13 41.194 0.002 . . . . . A 42 ASP CB . 19660 1 433 . 1 1 42 42 ASP N N 15 121.236 0.029 . . . . . A 42 ASP N . 19660 1 434 . 1 1 43 43 ALA H H 1 8.104 0.005 . . . . . A 43 ALA H . 19660 1 435 . 1 1 43 43 ALA HA H 1 4.480 0.002 . . . . . A 43 ALA HA . 19660 1 436 . 1 1 43 43 ALA HB1 H 1 1.395 0.005 . . . . . A 43 ALA HB1 . 19660 1 437 . 1 1 43 43 ALA HB2 H 1 1.395 0.005 . . . . . A 43 ALA HB2 . 19660 1 438 . 1 1 43 43 ALA HB3 H 1 1.395 0.005 . . . . . A 43 ALA HB3 . 19660 1 439 . 1 1 43 43 ALA CA C 13 51.986 0.000 . . . . . A 43 ALA CA . 19660 1 440 . 1 1 43 43 ALA CB C 13 20.651 0.000 . . . . . A 43 ALA CB . 19660 1 441 . 1 1 43 43 ALA N N 15 124.610 0.015 . . . . . A 43 ALA N . 19660 1 442 . 1 1 44 44 GLU H H 1 8.565 0.002 . . . . . A 44 GLU H . 19660 1 443 . 1 1 44 44 GLU HA H 1 4.227 0.004 . . . . . A 44 GLU HA . 19660 1 444 . 1 1 44 44 GLU HB2 H 1 2.027 0.000 . . . . . A 44 GLU HB2 . 19660 1 445 . 1 1 44 44 GLU HB3 H 1 2.027 0.000 . . . . . A 44 GLU HB3 . 19660 1 446 . 1 1 44 44 GLU HG2 H 1 2.269 0.000 . . . . . A 44 GLU HG2 . 19660 1 447 . 1 1 44 44 GLU HG3 H 1 2.269 0.000 . . . . . A 44 GLU HG3 . 19660 1 448 . 1 1 44 44 GLU CA C 13 57.213 0.000 . . . . . A 44 GLU CA . 19660 1 449 . 1 1 44 44 GLU N N 15 121.280 0.025 . . . . . A 44 GLU N . 19660 1 450 . 1 1 45 45 GLY H H 1 8.749 0.003 . . . . . A 45 GLY H . 19660 1 451 . 1 1 45 45 GLY HA2 H 1 4.072 0.005 . . . . . A 45 GLY HA2 . 19660 1 452 . 1 1 45 45 GLY HA3 H 1 3.814 0.002 . . . . . A 45 GLY HA3 . 19660 1 453 . 1 1 45 45 GLY CA C 13 45.797 0.020 . . . . . A 45 GLY CA . 19660 1 454 . 1 1 45 45 GLY N N 15 111.878 0.024 . . . . . A 45 GLY N . 19660 1 455 . 1 1 46 46 ALA H H 1 7.818 0.003 . . . . . A 46 ALA H . 19660 1 456 . 1 1 46 46 ALA HA H 1 4.556 0.004 . . . . . A 46 ALA HA . 19660 1 457 . 1 1 46 46 ALA HB1 H 1 0.851 0.001 . . . . . A 46 ALA HB1 . 19660 1 458 . 1 1 46 46 ALA HB2 H 1 0.851 0.001 . . . . . A 46 ALA HB2 . 19660 1 459 . 1 1 46 46 ALA HB3 H 1 0.851 0.001 . . . . . A 46 ALA HB3 . 19660 1 460 . 1 1 46 46 ALA CA C 13 51.249 0.000 . . . . . A 46 ALA CA . 19660 1 461 . 1 1 46 46 ALA CB C 13 21.348 0.000 . . . . . A 46 ALA CB . 19660 1 462 . 1 1 46 46 ALA N N 15 122.249 0.028 . . . . . A 46 ALA N . 19660 1 463 . 1 1 47 47 THR H H 1 8.387 0.003 . . . . . A 47 THR H . 19660 1 464 . 1 1 47 47 THR HA H 1 4.305 0.002 . . . . . A 47 THR HA . 19660 1 465 . 1 1 47 47 THR HB H 1 3.830 0.003 . . . . . A 47 THR HB . 19660 1 466 . 1 1 47 47 THR HG21 H 1 1.044 0.006 . . . . . A 47 THR HG21 . 19660 1 467 . 1 1 47 47 THR HG22 H 1 1.044 0.006 . . . . . A 47 THR HG22 . 19660 1 468 . 1 1 47 47 THR HG23 H 1 1.044 0.006 . . . . . A 47 THR HG23 . 19660 1 469 . 1 1 47 47 THR CA C 13 61.924 0.000 . . . . . A 47 THR CA . 19660 1 470 . 1 1 47 47 THR N N 15 116.571 0.035 . . . . . A 47 THR N . 19660 1 471 . 1 1 48 48 VAL H H 1 8.695 0.004 . . . . . A 48 VAL H . 19660 1 472 . 1 1 48 48 VAL HA H 1 4.633 0.005 . . . . . A 48 VAL HA . 19660 1 473 . 1 1 48 48 VAL HB H 1 1.970 0.001 . . . . . A 48 VAL HB . 19660 1 474 . 1 1 48 48 VAL HG11 H 1 0.965 0.004 . . . . . A 48 VAL HG11 . 19660 1 475 . 1 1 48 48 VAL HG12 H 1 0.965 0.004 . . . . . A 48 VAL HG12 . 19660 1 476 . 1 1 48 48 VAL HG13 H 1 0.965 0.004 . . . . . A 48 VAL HG13 . 19660 1 477 . 1 1 48 48 VAL HG21 H 1 0.837 0.002 . . . . . A 48 VAL HG21 . 19660 1 478 . 1 1 48 48 VAL HG22 H 1 0.837 0.002 . . . . . A 48 VAL HG22 . 19660 1 479 . 1 1 48 48 VAL HG23 H 1 0.837 0.002 . . . . . A 48 VAL HG23 . 19660 1 480 . 1 1 48 48 VAL CB C 13 34.335 0.000 . . . . . A 48 VAL CB . 19660 1 481 . 1 1 48 48 VAL CG1 C 13 22.270 0.000 . . . . . A 48 VAL CG1 . 19660 1 482 . 1 1 48 48 VAL CG2 C 13 22.117 0.000 . . . . . A 48 VAL CG2 . 19660 1 483 . 1 1 48 48 VAL N N 15 127.683 0.034 . . . . . A 48 VAL N . 19660 1 484 . 1 1 49 49 LEU H H 1 8.594 0.004 . . . . . A 49 LEU H . 19660 1 485 . 1 1 49 49 LEU HA H 1 4.722 0.003 . . . . . A 49 LEU HA . 19660 1 486 . 1 1 49 49 LEU HB2 H 1 1.747 0.000 . . . . . A 49 LEU HB2 . 19660 1 487 . 1 1 49 49 LEU HB3 H 1 1.707 0.009 . . . . . A 49 LEU HB3 . 19660 1 488 . 1 1 49 49 LEU HG H 1 1.481 0.002 . . . . . A 49 LEU HG . 19660 1 489 . 1 1 49 49 LEU HD11 H 1 0.933 0.001 . . . . . A 49 LEU HD11 . 19660 1 490 . 1 1 49 49 LEU HD12 H 1 0.933 0.001 . . . . . A 49 LEU HD12 . 19660 1 491 . 1 1 49 49 LEU HD13 H 1 0.933 0.001 . . . . . A 49 LEU HD13 . 19660 1 492 . 1 1 49 49 LEU HD21 H 1 0.933 0.001 . . . . . A 49 LEU HD21 . 19660 1 493 . 1 1 49 49 LEU HD22 H 1 0.933 0.001 . . . . . A 49 LEU HD22 . 19660 1 494 . 1 1 49 49 LEU HD23 H 1 0.933 0.001 . . . . . A 49 LEU HD23 . 19660 1 495 . 1 1 49 49 LEU CA C 13 53.810 0.000 . . . . . A 49 LEU CA . 19660 1 496 . 1 1 49 49 LEU CB C 13 44.590 0.010 . . . . . A 49 LEU CB . 19660 1 497 . 1 1 49 49 LEU CG C 13 27.602 0.000 . . . . . A 49 LEU CG . 19660 1 498 . 1 1 49 49 LEU CD1 C 13 24.979 0.000 . . . . . A 49 LEU CD1 . 19660 1 499 . 1 1 49 49 LEU CD2 C 13 24.980 0.000 . . . . . A 49 LEU CD2 . 19660 1 500 . 1 1 49 49 LEU N N 15 129.662 0.052 . . . . . A 49 LEU N . 19660 1 501 . 1 1 50 50 CYS H H 1 8.910 0.003 . . . . . A 50 CYS H . 19660 1 502 . 1 1 50 50 CYS HA H 1 5.739 0.003 . . . . . A 50 CYS HA . 19660 1 503 . 1 1 50 50 CYS HB2 H 1 3.357 0.005 . . . . . A 50 CYS HB2 . 19660 1 504 . 1 1 50 50 CYS HB3 H 1 2.861 0.012 . . . . . A 50 CYS HB3 . 19660 1 505 . 1 1 50 50 CYS CA C 13 54.289 0.000 . . . . . A 50 CYS CA . 19660 1 506 . 1 1 50 50 CYS CB C 13 46.424 0.022 . . . . . A 50 CYS CB . 19660 1 507 . 1 1 50 50 CYS N N 15 123.551 0.036 . . . . . A 50 CYS N . 19660 1 508 . 1 1 51 51 CYS H H 1 9.281 0.004 . . . . . A 51 CYS H . 19660 1 509 . 1 1 51 51 CYS HA H 1 5.369 0.002 . . . . . A 51 CYS HA . 19660 1 510 . 1 1 51 51 CYS HB2 H 1 3.193 0.008 . . . . . A 51 CYS HB2 . 19660 1 511 . 1 1 51 51 CYS HB3 H 1 3.552 0.002 . . . . . A 51 CYS HB3 . 19660 1 512 . 1 1 51 51 CYS CA C 13 51.599 0.000 . . . . . A 51 CYS CA . 19660 1 513 . 1 1 51 51 CYS CB C 13 45.504 0.000 . . . . . A 51 CYS CB . 19660 1 514 . 1 1 51 51 CYS N N 15 119.604 0.037 . . . . . A 51 CYS N . 19660 1 515 . 1 1 52 52 PRO HA H 1 4.978 0.002 . . . . . A 52 PRO HA . 19660 1 516 . 1 1 52 52 PRO HB2 H 1 2.061 0.005 . . . . . A 52 PRO HB2 . 19660 1 517 . 1 1 52 52 PRO HB3 H 1 2.364 0.003 . . . . . A 52 PRO HB3 . 19660 1 518 . 1 1 52 52 PRO HG2 H 1 2.197 0.003 . . . . . A 52 PRO HG2 . 19660 1 519 . 1 1 52 52 PRO HG3 H 1 1.962 0.003 . . . . . A 52 PRO HG3 . 19660 1 520 . 1 1 52 52 PRO HD2 H 1 3.932 0.002 . . . . . A 52 PRO HD2 . 19660 1 521 . 1 1 52 52 PRO HD3 H 1 3.834 0.002 . . . . . A 52 PRO HD3 . 19660 1 522 . 1 1 52 52 PRO C C 13 175.082 0.000 . . . . . A 52 PRO C . 19660 1 523 . 1 1 52 52 PRO CA C 13 64.434 0.000 . . . . . A 52 PRO CA . 19660 1 524 . 1 1 52 52 PRO CB C 13 32.434 0.005 . . . . . A 52 PRO CB . 19660 1 525 . 1 1 52 52 PRO CG C 13 26.671 0.010 . . . . . A 52 PRO CG . 19660 1 526 . 1 1 52 52 PRO CD C 13 49.987 0.001 . . . . . A 52 PRO CD . 19660 1 527 . 1 1 53 53 GLU H H 1 7.232 0.002 . . . . . A 53 GLU H . 19660 1 528 . 1 1 53 53 GLU HA H 1 4.551 0.002 . . . . . A 53 GLU HA . 19660 1 529 . 1 1 53 53 GLU HB2 H 1 1.865 0.006 . . . . . A 53 GLU HB2 . 19660 1 530 . 1 1 53 53 GLU HB3 H 1 2.030 0.005 . . . . . A 53 GLU HB3 . 19660 1 531 . 1 1 53 53 GLU HG2 H 1 2.313 0.005 . . . . . A 53 GLU HG2 . 19660 1 532 . 1 1 53 53 GLU HG3 H 1 2.214 0.005 . . . . . A 53 GLU HG3 . 19660 1 533 . 1 1 53 53 GLU C C 13 174.317 0.000 . . . . . A 53 GLU C . 19660 1 534 . 1 1 53 53 GLU CA C 13 55.705 0.000 . . . . . A 53 GLU CA . 19660 1 535 . 1 1 53 53 GLU CB C 13 32.075 0.002 . . . . . A 53 GLU CB . 19660 1 536 . 1 1 53 53 GLU N N 15 121.348 0.020 . . . . . A 53 GLU N . 19660 1 537 . 1 1 54 54 ASP H H 1 8.230 0.002 . . . . . A 54 ASP H . 19660 1 538 . 1 1 54 54 ASP HA H 1 4.870 0.006 . . . . . A 54 ASP HA . 19660 1 539 . 1 1 54 54 ASP HB2 H 1 2.495 0.002 . . . . . A 54 ASP HB2 . 19660 1 540 . 1 1 54 54 ASP HB3 H 1 2.438 0.001 . . . . . A 54 ASP HB3 . 19660 1 541 . 1 1 54 54 ASP C C 13 177.950 0.000 . . . . . A 54 ASP C . 19660 1 542 . 1 1 54 54 ASP CA C 13 55.550 0.000 . . . . . A 54 ASP CA . 19660 1 543 . 1 1 54 54 ASP CB C 13 41.587 0.003 . . . . . A 54 ASP CB . 19660 1 544 . 1 1 54 54 ASP N N 15 118.893 0.045 . . . . . A 54 ASP N . 19660 1 545 . 1 1 55 55 LEU H H 1 9.462 0.001 . . . . . A 55 LEU H . 19660 1 546 . 1 1 55 55 LEU HA H 1 3.690 0.003 . . . . . A 55 LEU HA . 19660 1 547 . 1 1 55 55 LEU HB2 H 1 2.049 0.002 . . . . . A 55 LEU HB2 . 19660 1 548 . 1 1 55 55 LEU HB3 H 1 1.592 0.003 . . . . . A 55 LEU HB3 . 19660 1 549 . 1 1 55 55 LEU HG H 1 1.315 0.003 . . . . . A 55 LEU HG . 19660 1 550 . 1 1 55 55 LEU HD11 H 1 0.877 0.007 . . . . . A 55 LEU HD11 . 19660 1 551 . 1 1 55 55 LEU HD12 H 1 0.877 0.007 . . . . . A 55 LEU HD12 . 19660 1 552 . 1 1 55 55 LEU HD13 H 1 0.877 0.007 . . . . . A 55 LEU HD13 . 19660 1 553 . 1 1 55 55 LEU HD21 H 1 0.580 0.002 . . . . . A 55 LEU HD21 . 19660 1 554 . 1 1 55 55 LEU HD22 H 1 0.580 0.002 . . . . . A 55 LEU HD22 . 19660 1 555 . 1 1 55 55 LEU HD23 H 1 0.580 0.002 . . . . . A 55 LEU HD23 . 19660 1 556 . 1 1 55 55 LEU C C 13 176.734 0.000 . . . . . A 55 LEU C . 19660 1 557 . 1 1 55 55 LEU CA C 13 55.646 0.000 . . . . . A 55 LEU CA . 19660 1 558 . 1 1 55 55 LEU CB C 13 37.694 0.005 . . . . . A 55 LEU CB . 19660 1 559 . 1 1 55 55 LEU CG C 13 27.132 0.000 . . . . . A 55 LEU CG . 19660 1 560 . 1 1 55 55 LEU CD1 C 13 24.656 0.000 . . . . . A 55 LEU CD1 . 19660 1 561 . 1 1 55 55 LEU CD2 C 13 22.268 0.000 . . . . . A 55 LEU CD2 . 19660 1 562 . 1 1 55 55 LEU N N 15 113.945 0.034 . . . . . A 55 LEU N . 19660 1 563 . 1 1 56 56 CYS H H 1 7.647 0.001 . . . . . A 56 CYS H . 19660 1 564 . 1 1 56 56 CYS HA H 1 4.514 0.002 . . . . . A 56 CYS HA . 19660 1 565 . 1 1 56 56 CYS HB2 H 1 3.449 0.002 . . . . . A 56 CYS HB2 . 19660 1 566 . 1 1 56 56 CYS HB3 H 1 3.202 0.002 . . . . . A 56 CYS HB3 . 19660 1 567 . 1 1 56 56 CYS CA C 13 56.921 0.000 . . . . . A 56 CYS CA . 19660 1 568 . 1 1 56 56 CYS CB C 13 46.728 0.000 . . . . . A 56 CYS CB . 19660 1 569 . 1 1 56 56 CYS N N 15 112.784 0.025 . . . . . A 56 CYS N . 19660 1 570 . 1 1 57 57 ASN H H 1 8.907 0.002 . . . . . A 57 ASN H . 19660 1 571 . 1 1 57 57 ASN HA H 1 4.325 0.004 . . . . . A 57 ASN HA . 19660 1 572 . 1 1 57 57 ASN HB2 H 1 2.675 0.003 . . . . . A 57 ASN HB2 . 19660 1 573 . 1 1 57 57 ASN HB3 H 1 2.387 0.006 . . . . . A 57 ASN HB3 . 19660 1 574 . 1 1 57 57 ASN HD21 H 1 7.440 0.002 . . . . . A 57 ASN HD21 . 19660 1 575 . 1 1 57 57 ASN HD22 H 1 7.630 0.001 . . . . . A 57 ASN HD22 . 19660 1 576 . 1 1 57 57 ASN CA C 13 54.549 0.000 . . . . . A 57 ASN CA . 19660 1 577 . 1 1 57 57 ASN CB C 13 38.921 0.002 . . . . . A 57 ASN CB . 19660 1 578 . 1 1 57 57 ASN N N 15 125.466 0.031 . . . . . A 57 ASN N . 19660 1 579 . 1 1 57 57 ASN ND2 N 15 115.294 0.040 . . . . . A 57 ASN ND2 . 19660 1 stop_ save_ ######################## # Kinetic parameters # ######################## ############################# # Hydrogen exchange rates # ############################# save_H_exch_rate_list_1 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rate_list_1 _H_exch_rate_list.Entry_ID 19660 _H_exch_rate_list.ID 1 _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units hr _H_exch_rate_list.Details 'Half life in hours' _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 1 '2D 1H-15N HSQC' . . . 19660 1 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 1 1 LEU H H 1 0.057762267 . . . . . . . . 19660 1 2 . 1 1 2 2 GLN H H 1 0.057762267 . . . . . . . . 19660 1 3 . 1 1 3 3 CYS H H 1 0.700123178 . . . . . . . . 19660 1 4 . 1 1 4 4 ASN H H 1 0.057762267 . . . . . . . . 19660 1 5 . 1 1 5 5 THR H H 1 0.924521353 . . . . . . . . 19660 1 6 . 1 1 6 6 LEU H H 1 0.057762267 . . . . . . . . 19660 1 7 . 1 1 7 7 ASP H H 1 0.057762267 . . . . . . . . 19660 1 8 . 1 1 8 8 GLY H H 1 0.057762267 . . . . . . . . 19660 1 9 . 1 1 9 9 GLY H H 1 0.057762267 . . . . . . . . 19660 1 10 . 1 1 10 10 THR H H 1 0.057762267 . . . . . . . . 19660 1 11 . 1 1 11 11 GLU H H 1 1.128475193 . . . . . . . . 19660 1 12 . 1 1 12 12 GLU H H 1 0.057762267 . . . . . . . . 19660 1 13 . 1 1 13 13 CYS H H 1 2.913538081 . . . . . . . . 19660 1 14 . 1 1 14 14 ILE H H 1 0.057762267 . . . . . . . . 19660 1 15 . 1 1 15 15 PRO H H 1 0.03465736 . . . . . . . . 19660 1 16 . 1 1 16 16 GLY H H 1 0.057762267 . . . . . . . . 19660 1 17 . 1 1 17 17 ILE H H 1 0.057762267 . . . . . . . . 19660 1 18 . 1 1 18 18 TYR H H 1 0.057762267 . . . . . . . . 19660 1 19 . 1 1 19 19 ASN H H 1 0.057762267 . . . . . . . . 19660 1 20 . 1 1 20 20 VAL H H 1 6.591760357 . . . . . . . . 19660 1 21 . 1 1 21 21 CYS H H 1 6.406511552 . . . . . . . . 19660 1 22 . 1 1 22 22 VAL H H 1 8.823289352 . . . . . . . . 19660 1 23 . 1 1 23 23 HIS H H 1 0.3465736 . . . . . . . . 19660 1 24 . 1 1 24 24 TYR H H 1 0.962994774 . . . . . . . . 19660 1 25 . 1 1 25 25 LYS H H 1 0.057762267 . . . . . . . . 19660 1 26 . 1 1 26 26 SER H H 1 0.3465736 . . . . . . . . 19660 1 27 . 1 1 27 27 GLU H H 1 0.057762267 . . . . . . . . 19660 1 28 . 1 1 28 28 ASP H H 1 0.057762267 . . . . . . . . 19660 1 29 . 1 1 29 29 GLU H H 1 0.057762267 . . . . . . . . 19660 1 30 . 1 1 30 30 GLU H H 1 0.057762267 . . . . . . . . 19660 1 31 . 1 1 31 31 TYR H H 1 2.244338563 . . . . . . . . 19660 1 32 . 1 1 32 32 LYS H H 1 0.057762267 . . . . . . . . 19660 1 33 . 1 1 33 33 SER H H 1 1.369231773 . . . . . . . . 19660 1 34 . 1 1 34 34 CYS H H 1 0.057762267 . . . . . . . . 19660 1 35 . 1 1 35 35 GLY H H 1 2.275582025 . . . . . . . . 19660 1 36 . 1 1 36 36 ILE H H 1 0.057762267 . . . . . . . . 19660 1 37 . 1 1 37 37 GLN H H 1 0.057762267 . . . . . . . . 19660 1 38 . 1 1 38 38 GLU H H 1 0.057762267 . . . . . . . . 19660 1 39 . 1 1 39 39 GLU H H 1 0.057762267 . . . . . . . . 19660 1 40 . 1 1 40 40 CYS H H 1 0.057762267 . . . . . . . . 19660 1 41 . 1 1 41 41 GLU H H 1 0.057762267 . . . . . . . . 19660 1 42 . 1 1 42 42 ASP H H 1 0.057762267 . . . . . . . . 19660 1 43 . 1 1 43 43 ALA H H 1 0.057762267 . . . . . . . . 19660 1 44 . 1 1 44 44 GLU H H 1 0.057762267 . . . . . . . . 19660 1 45 . 1 1 45 45 GLY H H 1 0.057762267 . . . . . . . . 19660 1 46 . 1 1 46 46 ALA H H 1 0.057762267 . . . . . . . . 19660 1 47 . 1 1 47 47 THR H H 1 0.057762267 . . . . . . . . 19660 1 48 . 1 1 48 48 VAL H H 1 0.057762267 . . . . . . . . 19660 1 49 . 1 1 49 49 LEU H H 1 0.3465736 . . . . . . . . 19660 1 50 . 1 1 50 50 CYS H H 1 0.057762267 . . . . . . . . 19660 1 51 . 1 1 51 51 CYS H H 1 1.202920898 . . . . . . . . 19660 1 52 . 1 1 52 52 PRO H H 1 0.03465736 . . . . . . . . 19660 1 53 . 1 1 53 53 GLU H H 1 3.436491117 . . . . . . . . 19660 1 54 . 1 1 54 54 ASP H H 1 0.057762267 . . . . . . . . 19660 1 55 . 1 1 55 55 LEU H H 1 38.9336359 . . . . . . . . 19660 1 56 . 1 1 56 56 CYS H H 1 1.083960547 . . . . . . . . 19660 1 57 . 1 1 57 57 ASN H H 1 1.544389576 . . . . . . . . 19660 1 stop_ save_