data_18618 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18618 _Entry.Title ; Structural model of BAD-1 repeat loop by NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-07-26 _Entry.Accession_date 2012-07-26 _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 '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.Entry_ID 1 Tristan Brandhorst . . . 18618 2 Bruce Klein . . . 18618 3 Marco Tonelli . . . 18618 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' . 18618 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID BAD-1 . 18618 PROTEIN . 18618 repeat . 18618 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18618 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 18618 '15N chemical shifts' 24 18618 '1H chemical shifts' 138 18618 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 . . 2014-02-19 2012-07-26 update BMRB 'update entry citation' 18618 1 . . 2013-07-29 2012-07-26 original author 'original release' 18618 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LWB 'BMRB Entry Tracking System' 18618 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18618 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23853587 _Citation.Full_citation . _Citation.Title 'Structure and function of a fungal adhesin that binds heparin and mimics thrombospondin-1 by blocking T cell activation and effector function.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS Pathog.' _Citation.Journal_name_full 'PLoS pathogens' _Citation.Journal_volume 9 _Citation.Journal_issue 7 _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 e1003464 _Citation.Page_last e1003464 _Citation.Year 2013 _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 'T. Tristan' Brandhorst . . . 18618 1 2 Rene Roy . . . 18618 1 3 Marcel Wuthrich . . . 18618 1 4 Som Nanjappa . . . 18618 1 5 Hanna Filutowicz . . . 18618 1 6 Kevin Galles . . . 18618 1 7 Marco Tonelli . . . 18618 1 8 Darrell McCaslin . R. . 18618 1 9 Kenneth Satyshur . . . 18618 1 10 Bruce Klein . . . 18618 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18618 _Assembly.ID 1 _Assembly.Name 'BAD-1 repeat loop' _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 'BAD-1 repeat loop' 1 $BAD1 A . yes native no no . . . 18618 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BAD1 _Entity.Sf_category entity _Entity.Sf_framecode BAD1 _Entity.Entry_ID 18618 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'BAD-1 repeat loop' _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 ; NCDWDKSHEKYDWELWDKWC ; _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 20 _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 2690.937 _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 2LWB . "Structural Model Of Bad-1 Repeat Loop By Nmr" . . . . . 100.00 20 100.00 100.00 4.77e-04 . . . . 18618 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 18 ASN . 18618 1 2 19 CYS . 18618 1 3 20 ASP . 18618 1 4 21 TRP . 18618 1 5 22 ASP . 18618 1 6 23 LYS . 18618 1 7 24 SER . 18618 1 8 25 HIS . 18618 1 9 26 GLU . 18618 1 10 27 LYS . 18618 1 11 28 TYR . 18618 1 12 29 ASP . 18618 1 13 30 TRP . 18618 1 14 31 GLU . 18618 1 15 32 LEU . 18618 1 16 33 TRP . 18618 1 17 34 ASP . 18618 1 18 35 LYS . 18618 1 19 36 TRP . 18618 1 20 37 CYS . 18618 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASN 1 1 18618 1 . CYS 2 2 18618 1 . ASP 3 3 18618 1 . TRP 4 4 18618 1 . ASP 5 5 18618 1 . LYS 6 6 18618 1 . SER 7 7 18618 1 . HIS 8 8 18618 1 . GLU 9 9 18618 1 . LYS 10 10 18618 1 . TYR 11 11 18618 1 . ASP 12 12 18618 1 . TRP 13 13 18618 1 . GLU 14 14 18618 1 . LEU 15 15 18618 1 . TRP 16 16 18618 1 . ASP 17 17 18618 1 . LYS 18 18 18618 1 . TRP 19 19 18618 1 . CYS 20 20 18618 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 18618 _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 $BAD1 . 5039 organism . 'Blastomycoides dermatitidis' ascomycetes . . Eukaryota Fungi Ajellomyces dermatitidis 26199 . . . . . . . . . . . . . . . . . . . . 18618 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 18618 _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 $BAD1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pQETR4 . . . . . . 18618 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_TR4 _Sample.Sf_category sample _Sample.Sf_framecode TR4 _Sample.Entry_ID 18618 _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 TR4 '[U-100% 13C; U-100% 15N]' . . 1 $BAD1 . . 0.1 . . mM . . . . 18618 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 18618 1 3 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 18618 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18618 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18618 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 18618 _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 8.0 . pH 18618 1 pressure 1 . atm 18618 1 temperature 298 . K 18618 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18618 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18618 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18618 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18618 _Software.ID 2 _Software.Name CYANA _Software.Version 'CYANA 3.0_intel' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18618 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18618 2 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 18618 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18618 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _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 18618 _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 VNMRS . 900 . . . 18618 1 2 spectrometer_2 Varian VNMRS . 600 . . . 18618 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 18618 _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 $TR4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18618 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $TR4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18618 1 3 '3D HNCACB' no . . . . . . . . . . 1 $TR4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18618 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $TR4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18618 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $TR4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18618 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $TR4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18618 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $TR4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18618 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $TR4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18618 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $TR4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18618 1 10 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $TR4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18618 1 11 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $TR4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18618 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 18618 _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 water protons . . . . ppm 4.76 internal indirect 0.251449530 . . . . . . . . . 18618 1 H 1 water protons . . . . ppm 4.76 internal direct 1.0 . . . . . . . . . 18618 1 N 15 water protons . . . . ppm 4.76 internal indirect 0.101329118 . . . . . . . . . 18618 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 18618 _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' . . . 18618 1 2 '2D 1H-13C HSQC' . . . 18618 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 ASN HA H 1 4.032 0.007 . . . . . A 18 ASN HA . 18618 1 2 . 1 1 1 1 ASN HB2 H 1 0.971 0.009 . . . . . A 18 ASN HB2 . 18618 1 3 . 1 1 1 1 ASN HB3 H 1 -0.165 0.010 . . . . . A 18 ASN HB3 . 18618 1 4 . 1 1 1 1 ASN HD21 H 1 6.304 0.007 . . . . . A 18 ASN HD21 . 18618 1 5 . 1 1 1 1 ASN HD22 H 1 6.682 0.003 . . . . . A 18 ASN HD22 . 18618 1 6 . 1 1 1 1 ASN CA C 13 50.487 0.042 . . . . . A 18 ASN CA . 18618 1 7 . 1 1 1 1 ASN CB C 13 37.241 0.019 . . . . . A 18 ASN CB . 18618 1 8 . 1 1 1 1 ASN ND2 N 15 111.762 6.632 . . . . . A 18 ASN ND2 . 18618 1 9 . 1 1 2 2 CYS H H 1 8.794 0.015 . . . . . A 19 CYS H . 18618 1 10 . 1 1 2 2 CYS HA H 1 4.750 0.015 . . . . . A 19 CYS HA . 18618 1 11 . 1 1 2 2 CYS HB2 H 1 3.315 0.011 . . . . . A 19 CYS HB2 . 18618 1 12 . 1 1 2 2 CYS HB3 H 1 2.770 0.009 . . . . . A 19 CYS HB3 . 18618 1 13 . 1 1 2 2 CYS CA C 13 56.054 0.000 . . . . . A 19 CYS CA . 18618 1 14 . 1 1 2 2 CYS CB C 13 37.659 0.109 . . . . . A 19 CYS CB . 18618 1 15 . 1 1 2 2 CYS N N 15 124.898 0.003 . . . . . A 19 CYS N . 18618 1 16 . 1 1 3 3 ASP H H 1 8.435 0.011 . . . . . A 20 ASP H . 18618 1 17 . 1 1 3 3 ASP HA H 1 4.588 0.010 . . . . . A 20 ASP HA . 18618 1 18 . 1 1 3 3 ASP HB2 H 1 2.603 0.006 . . . . . A 20 ASP HB2 . 18618 1 19 . 1 1 3 3 ASP HB3 H 1 2.349 0.012 . . . . . A 20 ASP HB3 . 18618 1 20 . 1 1 3 3 ASP CA C 13 55.101 0.002 . . . . . A 20 ASP CA . 18618 1 21 . 1 1 3 3 ASP CB C 13 40.490 0.020 . . . . . A 20 ASP CB . 18618 1 22 . 1 1 3 3 ASP N N 15 118.071 0.036 . . . . . A 20 ASP N . 18618 1 23 . 1 1 4 4 TRP H H 1 6.884 0.011 . . . . . A 21 TRP H . 18618 1 24 . 1 1 4 4 TRP HA H 1 4.670 0.009 . . . . . A 21 TRP HA . 18618 1 25 . 1 1 4 4 TRP HB2 H 1 2.828 0.129 . . . . . A 21 TRP HB2 . 18618 1 26 . 1 1 4 4 TRP HB3 H 1 3.315 0.138 . . . . . A 21 TRP HB3 . 18618 1 27 . 1 1 4 4 TRP HD1 H 1 6.506 0.010 . . . . . A 21 TRP HD1 . 18618 1 28 . 1 1 4 4 TRP HE1 H 1 9.795 0.009 . . . . . A 21 TRP HE1 . 18618 1 29 . 1 1 4 4 TRP HZ2 H 1 7.317 0.011 . . . . . A 21 TRP HZ2 . 18618 1 30 . 1 1 4 4 TRP HH2 H 1 6.976 0.024 . . . . . A 21 TRP HH2 . 18618 1 31 . 1 1 4 4 TRP CA C 13 56.089 0.034 . . . . . A 21 TRP CA . 18618 1 32 . 1 1 4 4 TRP CB C 13 27.413 0.046 . . . . . A 21 TRP CB . 18618 1 33 . 1 1 4 4 TRP CD1 C 13 124.092 0.007 . . . . . A 21 TRP CD1 . 18618 1 34 . 1 1 4 4 TRP CZ2 C 13 114.219 0.031 . . . . . A 21 TRP CZ2 . 18618 1 35 . 1 1 4 4 TRP CH2 C 13 124.823 0.077 . . . . . A 21 TRP CH2 . 18618 1 36 . 1 1 4 4 TRP N N 15 120.298 0.026 . . . . . A 21 TRP N . 18618 1 37 . 1 1 4 4 TRP NE1 N 15 128.368 0.009 . . . . . A 21 TRP NE1 . 18618 1 38 . 1 1 5 5 ASP H H 1 8.794 0.015 . . . . . A 22 ASP H . 18618 1 39 . 1 1 5 5 ASP HA H 1 4.619 0.012 . . . . . A 22 ASP HA . 18618 1 40 . 1 1 5 5 ASP HB2 H 1 2.989 0.009 . . . . . A 22 ASP HB2 . 18618 1 41 . 1 1 5 5 ASP HB3 H 1 2.672 0.009 . . . . . A 22 ASP HB3 . 18618 1 42 . 1 1 5 5 ASP CA C 13 52.747 0.030 . . . . . A 22 ASP CA . 18618 1 43 . 1 1 5 5 ASP CB C 13 42.388 0.086 . . . . . A 22 ASP CB . 18618 1 44 . 1 1 5 5 ASP N N 15 125.460 0.010 . . . . . A 22 ASP N . 18618 1 45 . 1 1 6 6 LYS H H 1 7.652 0.011 . . . . . A 23 LYS H . 18618 1 46 . 1 1 6 6 LYS HA H 1 2.446 0.017 . . . . . A 23 LYS HA . 18618 1 47 . 1 1 6 6 LYS HB2 H 1 1.241 0.022 . . . . . A 23 LYS HB2 . 18618 1 48 . 1 1 6 6 LYS HB3 H 1 1.324 0.024 . . . . . A 23 LYS HB3 . 18618 1 49 . 1 1 6 6 LYS HG2 H 1 0.876 0.022 . . . . . A 23 LYS HG2 . 18618 1 50 . 1 1 6 6 LYS HG3 H 1 0.961 0.025 . . . . . A 23 LYS HG3 . 18618 1 51 . 1 1 6 6 LYS HD2 H 1 1.402 0.017 . . . . . A 23 LYS HD2 . 18618 1 52 . 1 1 6 6 LYS HD3 H 1 1.402 0.017 . . . . . A 23 LYS HD3 . 18618 1 53 . 1 1 6 6 LYS HE2 H 1 2.777 0.005 . . . . . A 23 LYS HE2 . 18618 1 54 . 1 1 6 6 LYS HE3 H 1 2.777 0.005 . . . . . A 23 LYS HE3 . 18618 1 55 . 1 1 6 6 LYS CA C 13 57.967 0.030 . . . . . A 23 LYS CA . 18618 1 56 . 1 1 6 6 LYS CB C 13 31.862 0.025 . . . . . A 23 LYS CB . 18618 1 57 . 1 1 6 6 LYS CG C 13 24.648 0.037 . . . . . A 23 LYS CG . 18618 1 58 . 1 1 6 6 LYS CD C 13 29.305 0.000 . . . . . A 23 LYS CD . 18618 1 59 . 1 1 6 6 LYS CE C 13 41.945 0.000 . . . . . A 23 LYS CE . 18618 1 60 . 1 1 6 6 LYS N N 15 115.382 0.008 . . . . . A 23 LYS N . 18618 1 61 . 1 1 7 7 SER H H 1 8.057 0.014 . . . . . A 24 SER H . 18618 1 62 . 1 1 7 7 SER HA H 1 4.325 0.007 . . . . . A 24 SER HA . 18618 1 63 . 1 1 7 7 SER HB2 H 1 3.925 0.008 . . . . . A 24 SER HB2 . 18618 1 64 . 1 1 7 7 SER HB3 H 1 3.784 0.003 . . . . . A 24 SER HB3 . 18618 1 65 . 1 1 7 7 SER CA C 13 58.666 0.000 . . . . . A 24 SER CA . 18618 1 66 . 1 1 7 7 SER CB C 13 64.023 0.019 . . . . . A 24 SER CB . 18618 1 67 . 1 1 7 7 SER N N 15 114.012 0.044 . . . . . A 24 SER N . 18618 1 68 . 1 1 8 8 HIS H H 1 8.268 0.016 . . . . . A 25 HIS H . 18618 1 69 . 1 1 8 8 HIS HA H 1 4.071 0.007 . . . . . A 25 HIS HA . 18618 1 70 . 1 1 8 8 HIS HB2 H 1 3.078 0.011 . . . . . A 25 HIS HB2 . 18618 1 71 . 1 1 8 8 HIS HB3 H 1 3.248 0.009 . . . . . A 25 HIS HB3 . 18618 1 72 . 1 1 8 8 HIS HD2 H 1 7.002 0.012 . . . . . A 25 HIS HD2 . 18618 1 73 . 1 1 8 8 HIS HE1 H 1 6.665 0.007 . . . . . A 25 HIS HE1 . 18618 1 74 . 1 1 8 8 HIS CA C 13 58.698 0.118 . . . . . A 25 HIS CA . 18618 1 75 . 1 1 8 8 HIS CB C 13 33.018 0.054 . . . . . A 25 HIS CB . 18618 1 76 . 1 1 8 8 HIS CD2 C 13 117.798 0.017 . . . . . A 25 HIS CD2 . 18618 1 77 . 1 1 8 8 HIS CE1 C 13 136.721 0.040 . . . . . A 25 HIS CE1 . 18618 1 78 . 1 1 8 8 HIS N N 15 127.020 0.017 . . . . . A 25 HIS N . 18618 1 79 . 1 1 9 9 GLU H H 1 8.558 0.008 . . . . . A 26 GLU H . 18618 1 80 . 1 1 9 9 GLU HA H 1 4.067 0.007 . . . . . A 26 GLU HA . 18618 1 81 . 1 1 9 9 GLU HB2 H 1 1.916 0.013 . . . . . A 26 GLU HB2 . 18618 1 82 . 1 1 9 9 GLU HB3 H 1 1.839 0.014 . . . . . A 26 GLU HB3 . 18618 1 83 . 1 1 9 9 GLU HG2 H 1 2.031 0.018 . . . . . A 26 GLU HG2 . 18618 1 84 . 1 1 9 9 GLU HG3 H 1 2.104 0.023 . . . . . A 26 GLU HG3 . 18618 1 85 . 1 1 9 9 GLU CA C 13 59.223 0.077 . . . . . A 26 GLU CA . 18618 1 86 . 1 1 9 9 GLU CB C 13 29.406 0.030 . . . . . A 26 GLU CB . 18618 1 87 . 1 1 9 9 GLU CG C 13 35.827 0.015 . . . . . A 26 GLU CG . 18618 1 88 . 1 1 9 9 GLU N N 15 128.902 0.000 . . . . . A 26 GLU N . 18618 1 89 . 1 1 10 10 LYS H H 1 11.247 0.009 . . . . . A 27 LYS H . 18618 1 90 . 1 1 10 10 LYS HA H 1 4.247 0.006 . . . . . A 27 LYS HA . 18618 1 91 . 1 1 10 10 LYS HB2 H 1 0.219 0.008 . . . . . A 27 LYS HB2 . 18618 1 92 . 1 1 10 10 LYS HB3 H 1 1.309 0.011 . . . . . A 27 LYS HB3 . 18618 1 93 . 1 1 10 10 LYS HG2 H 1 1.095 0.008 . . . . . A 27 LYS HG2 . 18618 1 94 . 1 1 10 10 LYS HG3 H 1 1.095 0.008 . . . . . A 27 LYS HG3 . 18618 1 95 . 1 1 10 10 LYS HD2 H 1 1.401 0.005 . . . . . A 27 LYS HD2 . 18618 1 96 . 1 1 10 10 LYS HD3 H 1 1.401 0.005 . . . . . A 27 LYS HD3 . 18618 1 97 . 1 1 10 10 LYS HE2 H 1 2.894 0.013 . . . . . A 27 LYS HE2 . 18618 1 98 . 1 1 10 10 LYS HE3 H 1 2.894 0.013 . . . . . A 27 LYS HE3 . 18618 1 99 . 1 1 10 10 LYS CA C 13 55.477 0.078 . . . . . A 27 LYS CA . 18618 1 100 . 1 1 10 10 LYS CB C 13 31.022 0.048 . . . . . A 27 LYS CB . 18618 1 101 . 1 1 10 10 LYS CG C 13 25.628 0.012 . . . . . A 27 LYS CG . 18618 1 102 . 1 1 10 10 LYS CD C 13 28.779 0.030 . . . . . A 27 LYS CD . 18618 1 103 . 1 1 10 10 LYS CE C 13 42.055 0.016 . . . . . A 27 LYS CE . 18618 1 104 . 1 1 10 10 LYS N N 15 122.691 0.016 . . . . . A 27 LYS N . 18618 1 105 . 1 1 11 11 TYR H H 1 7.573 0.007 . . . . . A 28 TYR H . 18618 1 106 . 1 1 11 11 TYR HA H 1 4.570 0.008 . . . . . A 28 TYR HA . 18618 1 107 . 1 1 11 11 TYR HB2 H 1 2.907 0.122 . . . . . A 28 TYR HB2 . 18618 1 108 . 1 1 11 11 TYR HB3 H 1 3.422 0.120 . . . . . A 28 TYR HB3 . 18618 1 109 . 1 1 11 11 TYR HD1 H 1 6.997 0.010 . . . . . A 28 TYR HD1 . 18618 1 110 . 1 1 11 11 TYR HD2 H 1 6.997 0.010 . . . . . A 28 TYR HD2 . 18618 1 111 . 1 1 11 11 TYR HE1 H 1 6.517 0.010 . . . . . A 28 TYR HE1 . 18618 1 112 . 1 1 11 11 TYR HE2 H 1 6.517 0.010 . . . . . A 28 TYR HE2 . 18618 1 113 . 1 1 11 11 TYR CA C 13 59.960 0.051 . . . . . A 28 TYR CA . 18618 1 114 . 1 1 11 11 TYR CB C 13 39.100 0.007 . . . . . A 28 TYR CB . 18618 1 115 . 1 1 11 11 TYR CD2 C 13 134.104 0.018 . . . . . A 28 TYR CD2 . 18618 1 116 . 1 1 11 11 TYR CE2 C 13 117.316 0.033 . . . . . A 28 TYR CE2 . 18618 1 117 . 1 1 11 11 TYR N N 15 119.707 0.018 . . . . . A 28 TYR N . 18618 1 118 . 1 1 12 12 ASP H H 1 7.729 0.007 . . . . . A 29 ASP H . 18618 1 119 . 1 1 12 12 ASP HA H 1 4.699 0.013 . . . . . A 29 ASP HA . 18618 1 120 . 1 1 12 12 ASP HB2 H 1 2.528 0.036 . . . . . A 29 ASP HB2 . 18618 1 121 . 1 1 12 12 ASP HB3 H 1 2.666 0.039 . . . . . A 29 ASP HB3 . 18618 1 122 . 1 1 12 12 ASP CA C 13 53.258 0.052 . . . . . A 29 ASP CA . 18618 1 123 . 1 1 12 12 ASP CB C 13 44.163 0.000 . . . . . A 29 ASP CB . 18618 1 124 . 1 1 12 12 ASP N N 15 128.693 0.009 . . . . . A 29 ASP N . 18618 1 125 . 1 1 13 13 TRP H H 1 8.855 0.022 . . . . . A 30 TRP H . 18618 1 126 . 1 1 13 13 TRP HA H 1 4.068 0.006 . . . . . A 30 TRP HA . 18618 1 127 . 1 1 13 13 TRP HB2 H 1 3.314 0.005 . . . . . A 30 TRP HB2 . 18618 1 128 . 1 1 13 13 TRP HB3 H 1 3.585 0.007 . . . . . A 30 TRP HB3 . 18618 1 129 . 1 1 13 13 TRP HD1 H 1 7.456 0.007 . . . . . A 30 TRP HD1 . 18618 1 130 . 1 1 13 13 TRP HE1 H 1 10.204 0.006 . . . . . A 30 TRP HE1 . 18618 1 131 . 1 1 13 13 TRP HE3 H 1 7.622 0.006 . . . . . A 30 TRP HE3 . 18618 1 132 . 1 1 13 13 TRP HZ2 H 1 7.472 0.003 . . . . . A 30 TRP HZ2 . 18618 1 133 . 1 1 13 13 TRP HZ3 H 1 7.088 0.007 . . . . . A 30 TRP HZ3 . 18618 1 134 . 1 1 13 13 TRP HH2 H 1 7.175 0.005 . . . . . A 30 TRP HH2 . 18618 1 135 . 1 1 13 13 TRP CA C 13 61.008 0.025 . . . . . A 30 TRP CA . 18618 1 136 . 1 1 13 13 TRP CB C 13 28.562 0.037 . . . . . A 30 TRP CB . 18618 1 137 . 1 1 13 13 TRP CD1 C 13 127.441 0.011 . . . . . A 30 TRP CD1 . 18618 1 138 . 1 1 13 13 TRP CE3 C 13 120.935 0.023 . . . . . A 30 TRP CE3 . 18618 1 139 . 1 1 13 13 TRP CZ2 C 13 114.514 0.032 . . . . . A 30 TRP CZ2 . 18618 1 140 . 1 1 13 13 TRP CZ3 C 13 122.074 0.020 . . . . . A 30 TRP CZ3 . 18618 1 141 . 1 1 13 13 TRP CH2 C 13 124.576 0.015 . . . . . A 30 TRP CH2 . 18618 1 142 . 1 1 13 13 TRP N N 15 127.111 0.039 . . . . . A 30 TRP N . 18618 1 143 . 1 1 13 13 TRP NE1 N 15 129.384 0.010 . . . . . A 30 TRP NE1 . 18618 1 144 . 1 1 14 14 GLU H H 1 7.656 0.014 . . . . . A 31 GLU H . 18618 1 145 . 1 1 14 14 GLU HA H 1 3.394 0.010 . . . . . A 31 GLU HA . 18618 1 146 . 1 1 14 14 GLU HB2 H 1 1.691 0.008 . . . . . A 31 GLU HB2 . 18618 1 147 . 1 1 14 14 GLU HB3 H 1 1.691 0.008 . . . . . A 31 GLU HB3 . 18618 1 148 . 1 1 14 14 GLU HG2 H 1 1.697 0.008 . . . . . A 31 GLU HG2 . 18618 1 149 . 1 1 14 14 GLU HG3 H 1 1.697 0.008 . . . . . A 31 GLU HG3 . 18618 1 150 . 1 1 14 14 GLU CA C 13 59.581 0.012 . . . . . A 31 GLU CA . 18618 1 151 . 1 1 14 14 GLU CB C 13 29.219 0.016 . . . . . A 31 GLU CB . 18618 1 152 . 1 1 14 14 GLU CG C 13 36.550 0.019 . . . . . A 31 GLU CG . 18618 1 153 . 1 1 14 14 GLU N N 15 118.852 0.014 . . . . . A 31 GLU N . 18618 1 154 . 1 1 15 15 LEU H H 1 7.324 0.009 . . . . . A 32 LEU H . 18618 1 155 . 1 1 15 15 LEU HA H 1 3.784 0.019 . . . . . A 32 LEU HA . 18618 1 156 . 1 1 15 15 LEU HB2 H 1 0.512 0.153 . . . . . A 32 LEU HB2 . 18618 1 157 . 1 1 15 15 LEU HB3 H 1 0.880 0.115 . . . . . A 32 LEU HB3 . 18618 1 158 . 1 1 15 15 LEU HG H 1 1.450 0.020 . . . . . A 32 LEU HG . 18618 1 159 . 1 1 15 15 LEU HD11 H 1 0.796 0.011 . . . . . A 32 LEU HD11 . 18618 1 160 . 1 1 15 15 LEU HD12 H 1 0.796 0.011 . . . . . A 32 LEU HD12 . 18618 1 161 . 1 1 15 15 LEU HD13 H 1 0.796 0.011 . . . . . A 32 LEU HD13 . 18618 1 162 . 1 1 15 15 LEU HD21 H 1 0.965 0.004 . . . . . A 32 LEU HD21 . 18618 1 163 . 1 1 15 15 LEU HD22 H 1 0.965 0.004 . . . . . A 32 LEU HD22 . 18618 1 164 . 1 1 15 15 LEU HD23 H 1 0.965 0.004 . . . . . A 32 LEU HD23 . 18618 1 165 . 1 1 15 15 LEU CA C 13 56.938 0.000 . . . . . A 32 LEU CA . 18618 1 166 . 1 1 15 15 LEU CB C 13 40.090 0.070 . . . . . A 32 LEU CB . 18618 1 167 . 1 1 15 15 LEU CG C 13 26.963 0.000 . . . . . A 32 LEU CG . 18618 1 168 . 1 1 15 15 LEU CD1 C 13 23.063 0.038 . . . . . A 32 LEU CD1 . 18618 1 169 . 1 1 15 15 LEU CD2 C 13 26.200 0.051 . . . . . A 32 LEU CD2 . 18618 1 170 . 1 1 15 15 LEU N N 15 119.787 0.034 . . . . . A 32 LEU N . 18618 1 171 . 1 1 16 16 TRP H H 1 8.484 0.013 . . . . . A 33 TRP H . 18618 1 172 . 1 1 16 16 TRP HA H 1 3.763 0.011 . . . . . A 33 TRP HA . 18618 1 173 . 1 1 16 16 TRP HB2 H 1 3.307 0.011 . . . . . A 33 TRP HB2 . 18618 1 174 . 1 1 16 16 TRP HB3 H 1 3.174 0.010 . . . . . A 33 TRP HB3 . 18618 1 175 . 1 1 16 16 TRP HD1 H 1 8.175 0.011 . . . . . A 33 TRP HD1 . 18618 1 176 . 1 1 16 16 TRP HE1 H 1 10.519 0.015 . . . . . A 33 TRP HE1 . 18618 1 177 . 1 1 16 16 TRP HE3 H 1 7.303 0.011 . . . . . A 33 TRP HE3 . 18618 1 178 . 1 1 16 16 TRP HZ2 H 1 7.533 0.008 . . . . . A 33 TRP HZ2 . 18618 1 179 . 1 1 16 16 TRP HZ3 H 1 7.279 0.003 . . . . . A 33 TRP HZ3 . 18618 1 180 . 1 1 16 16 TRP HH2 H 1 7.310 0.006 . . . . . A 33 TRP HH2 . 18618 1 181 . 1 1 16 16 TRP CA C 13 63.058 0.023 . . . . . A 33 TRP CA . 18618 1 182 . 1 1 16 16 TRP CB C 13 28.503 0.054 . . . . . A 33 TRP CB . 18618 1 183 . 1 1 16 16 TRP CD1 C 13 128.522 0.001 . . . . . A 33 TRP CD1 . 18618 1 184 . 1 1 16 16 TRP CE3 C 13 120.682 0.041 . . . . . A 33 TRP CE3 . 18618 1 185 . 1 1 16 16 TRP CZ2 C 13 114.495 0.004 . . . . . A 33 TRP CZ2 . 18618 1 186 . 1 1 16 16 TRP CZ3 C 13 122.128 0.024 . . . . . A 33 TRP CZ3 . 18618 1 187 . 1 1 16 16 TRP CH2 C 13 124.382 0.024 . . . . . A 33 TRP CH2 . 18618 1 188 . 1 1 16 16 TRP N N 15 121.918 0.013 . . . . . A 33 TRP N . 18618 1 189 . 1 1 16 16 TRP NE1 N 15 130.237 0.007 . . . . . A 33 TRP NE1 . 18618 1 190 . 1 1 17 17 ASP H H 1 8.490 0.014 . . . . . A 34 ASP H . 18618 1 191 . 1 1 17 17 ASP HA H 1 3.935 0.014 . . . . . A 34 ASP HA . 18618 1 192 . 1 1 17 17 ASP HB2 H 1 2.250 0.018 . . . . . A 34 ASP HB2 . 18618 1 193 . 1 1 17 17 ASP HB3 H 1 2.250 0.018 . . . . . A 34 ASP HB3 . 18618 1 194 . 1 1 17 17 ASP CA C 13 57.449 0.043 . . . . . A 34 ASP CA . 18618 1 195 . 1 1 17 17 ASP CB C 13 41.800 0.069 . . . . . A 34 ASP CB . 18618 1 196 . 1 1 17 17 ASP N N 15 118.799 0.011 . . . . . A 34 ASP N . 18618 1 197 . 1 1 18 18 LYS H H 1 7.118 0.019 . . . . . A 35 LYS H . 18618 1 198 . 1 1 18 18 LYS HA H 1 3.660 0.005 . . . . . A 35 LYS HA . 18618 1 199 . 1 1 18 18 LYS HB2 H 1 1.157 0.069 . . . . . A 35 LYS HB2 . 18618 1 200 . 1 1 18 18 LYS HB3 H 1 1.423 0.068 . . . . . A 35 LYS HB3 . 18618 1 201 . 1 1 18 18 LYS HG2 H 1 0.025 0.110 . . . . . A 35 LYS HG2 . 18618 1 202 . 1 1 18 18 LYS HG3 H 1 0.475 0.090 . . . . . A 35 LYS HG3 . 18618 1 203 . 1 1 18 18 LYS HD2 H 1 1.134 0.012 . . . . . A 35 LYS HD2 . 18618 1 204 . 1 1 18 18 LYS HD3 H 1 1.063 0.007 . . . . . A 35 LYS HD3 . 18618 1 205 . 1 1 18 18 LYS HE2 H 1 2.458 0.013 . . . . . A 35 LYS HE2 . 18618 1 206 . 1 1 18 18 LYS HE3 H 1 2.302 0.016 . . . . . A 35 LYS HE3 . 18618 1 207 . 1 1 18 18 LYS CA C 13 58.532 0.014 . . . . . A 35 LYS CA . 18618 1 208 . 1 1 18 18 LYS CB C 13 33.250 0.037 . . . . . A 35 LYS CB . 18618 1 209 . 1 1 18 18 LYS CG C 13 24.009 0.020 . . . . . A 35 LYS CG . 18618 1 210 . 1 1 18 18 LYS CD C 13 29.017 0.008 . . . . . A 35 LYS CD . 18618 1 211 . 1 1 18 18 LYS CE C 13 41.826 0.027 . . . . . A 35 LYS CE . 18618 1 212 . 1 1 18 18 LYS N N 15 116.716 0.000 . . . . . A 35 LYS N . 18618 1 213 . 1 1 19 19 TRP H H 1 8.044 0.006 . . . . . A 36 TRP H . 18618 1 214 . 1 1 19 19 TRP HA H 1 4.567 0.013 . . . . . A 36 TRP HA . 18618 1 215 . 1 1 19 19 TRP HB2 H 1 2.925 0.006 . . . . . A 36 TRP HB2 . 18618 1 216 . 1 1 19 19 TRP HB3 H 1 2.925 0.006 . . . . . A 36 TRP HB3 . 18618 1 217 . 1 1 19 19 TRP HD1 H 1 7.047 0.024 . . . . . A 36 TRP HD1 . 18618 1 218 . 1 1 19 19 TRP HE1 H 1 10.217 0.012 . . . . . A 36 TRP HE1 . 18618 1 219 . 1 1 19 19 TRP HE3 H 1 6.880 0.006 . . . . . A 36 TRP HE3 . 18618 1 220 . 1 1 19 19 TRP HZ2 H 1 7.326 0.007 . . . . . A 36 TRP HZ2 . 18618 1 221 . 1 1 19 19 TRP HZ3 H 1 6.853 0.013 . . . . . A 36 TRP HZ3 . 18618 1 222 . 1 1 19 19 TRP HH2 H 1 7.104 0.010 . . . . . A 36 TRP HH2 . 18618 1 223 . 1 1 19 19 TRP CA C 13 57.561 0.031 . . . . . A 36 TRP CA . 18618 1 224 . 1 1 19 19 TRP CB C 13 32.350 0.056 . . . . . A 36 TRP CB . 18618 1 225 . 1 1 19 19 TRP CD1 C 13 127.234 0.000 . . . . . A 36 TRP CD1 . 18618 1 226 . 1 1 19 19 TRP CE3 C 13 121.355 0.094 . . . . . A 36 TRP CE3 . 18618 1 227 . 1 1 19 19 TRP CZ2 C 13 114.198 0.071 . . . . . A 36 TRP CZ2 . 18618 1 228 . 1 1 19 19 TRP CZ3 C 13 121.955 0.052 . . . . . A 36 TRP CZ3 . 18618 1 229 . 1 1 19 19 TRP CH2 C 13 124.559 0.024 . . . . . A 36 TRP CH2 . 18618 1 230 . 1 1 19 19 TRP N N 15 114.592 0.034 . . . . . A 36 TRP N . 18618 1 231 . 1 1 19 19 TRP NE1 N 15 127.278 0.014 . . . . . A 36 TRP NE1 . 18618 1 232 . 1 1 20 20 CYS H H 1 8.263 0.007 . . . . . A 37 CYS H . 18618 1 233 . 1 1 20 20 CYS HA H 1 4.577 0.007 . . . . . A 37 CYS HA . 18618 1 234 . 1 1 20 20 CYS HB2 H 1 2.601 0.008 . . . . . A 37 CYS HB2 . 18618 1 235 . 1 1 20 20 CYS HB3 H 1 1.237 0.038 . . . . . A 37 CYS HB3 . 18618 1 236 . 1 1 20 20 CYS CA C 13 53.694 0.024 . . . . . A 37 CYS CA . 18618 1 237 . 1 1 20 20 CYS CB C 13 39.088 0.046 . . . . . A 37 CYS CB . 18618 1 238 . 1 1 20 20 CYS N N 15 114.667 0.032 . . . . . A 37 CYS N . 18618 1 stop_ save_