data_19249 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19249 _Entry.Title ; NMR structure of the PAI subdomain of Sleeping Beauty transposase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-05-17 _Entry.Accession_date 2013-05-17 _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 Claire Eubanks . . . 19249 2 Jeff Schreifels . . . 19249 3 Elena Aronovich . . . 19249 4 Daniel Carlson . . . 19249 5 Perry Hacjkett . . . 19249 6 Irina Nesmelova . . . 19249 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' . 19249 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID protein . 19249 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19249 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 54 19249 '1H chemical shifts' 322 19249 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 . . 2014-02-05 2013-05-17 update BMRB 'update entry citation' 19249 1 . . 2013-12-16 2013-05-17 original author 'original release' 19249 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19249 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24243759 _Citation.Full_citation . _Citation.Title 'NMR structural analysis of Sleeping Beauty transposase binding to DNA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 23 _Citation.Journal_issue 1 _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 23 _Citation.Page_last 33 _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 Claire Carpentier . E. . 19249 1 2 Jeffrey Schreifels . M. . 19249 1 3 Elena Aronovich . L. . 19249 1 4 Daniel Carlson . F. . 19249 1 5 Perry Hackett . B. . 19249 1 6 Irina Nesmelova . V. . 19249 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19249 _Assembly.ID 1 _Assembly.Name 'PAI subdomain of Sleeping Beauty transposase' _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 'PAI subdomain of Sleeping Beauty transposase' 1 $entity A . yes native no no . . . 19249 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19249 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ASMGKSKEISQDLRKKIVDL HKSGSSLGAISKRLKVPRSS VQTIVRKYKHHGTTQHH ; _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 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6394.522 _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 2M8E . "Nmr Structure Of The Pai Subdomain Of Sleeping Beauty Transposase" . . . . . 100.00 57 100.00 100.00 4.24e-30 . . . . 19249 1 2 no EMBL CDQ61086 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 92.98 115 98.11 98.11 2.10e-26 . . . . 19249 1 3 no EMBL CDQ84631 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 92.98 1003 98.11 98.11 1.45e-23 . . . . 19249 1 4 no GB AFR53956 . "transposase [Cloning vector pT2/Gene-Trap]" . . . . . 92.98 340 100.00 100.00 4.25e-25 . . . . 19249 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 . ALA . 19249 1 2 . SER . 19249 1 3 . MET . 19249 1 4 . GLY . 19249 1 5 . LYS . 19249 1 6 . SER . 19249 1 7 . LYS . 19249 1 8 . GLU . 19249 1 9 . ILE . 19249 1 10 . SER . 19249 1 11 . GLN . 19249 1 12 . ASP . 19249 1 13 . LEU . 19249 1 14 . ARG . 19249 1 15 . LYS . 19249 1 16 . LYS . 19249 1 17 . ILE . 19249 1 18 . VAL . 19249 1 19 . ASP . 19249 1 20 . LEU . 19249 1 21 . HIS . 19249 1 22 . LYS . 19249 1 23 . SER . 19249 1 24 . GLY . 19249 1 25 . SER . 19249 1 26 . SER . 19249 1 27 . LEU . 19249 1 28 . GLY . 19249 1 29 . ALA . 19249 1 30 . ILE . 19249 1 31 . SER . 19249 1 32 . LYS . 19249 1 33 . ARG . 19249 1 34 . LEU . 19249 1 35 . LYS . 19249 1 36 . VAL . 19249 1 37 . PRO . 19249 1 38 . ARG . 19249 1 39 . SER . 19249 1 40 . SER . 19249 1 41 . VAL . 19249 1 42 . GLN . 19249 1 43 . THR . 19249 1 44 . ILE . 19249 1 45 . VAL . 19249 1 46 . ARG . 19249 1 47 . LYS . 19249 1 48 . TYR . 19249 1 49 . LYS . 19249 1 50 . HIS . 19249 1 51 . HIS . 19249 1 52 . GLY . 19249 1 53 . THR . 19249 1 54 . THR . 19249 1 55 . GLN . 19249 1 56 . HIS . 19249 1 57 . HIS . 19249 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 . ALA 1 1 19249 1 . SER 2 2 19249 1 . MET 3 3 19249 1 . GLY 4 4 19249 1 . LYS 5 5 19249 1 . SER 6 6 19249 1 . LYS 7 7 19249 1 . GLU 8 8 19249 1 . ILE 9 9 19249 1 . SER 10 10 19249 1 . GLN 11 11 19249 1 . ASP 12 12 19249 1 . LEU 13 13 19249 1 . ARG 14 14 19249 1 . LYS 15 15 19249 1 . LYS 16 16 19249 1 . ILE 17 17 19249 1 . VAL 18 18 19249 1 . ASP 19 19 19249 1 . LEU 20 20 19249 1 . HIS 21 21 19249 1 . LYS 22 22 19249 1 . SER 23 23 19249 1 . GLY 24 24 19249 1 . SER 25 25 19249 1 . SER 26 26 19249 1 . LEU 27 27 19249 1 . GLY 28 28 19249 1 . ALA 29 29 19249 1 . ILE 30 30 19249 1 . SER 31 31 19249 1 . LYS 32 32 19249 1 . ARG 33 33 19249 1 . LEU 34 34 19249 1 . LYS 35 35 19249 1 . VAL 36 36 19249 1 . PRO 37 37 19249 1 . ARG 38 38 19249 1 . SER 39 39 19249 1 . SER 40 40 19249 1 . VAL 41 41 19249 1 . GLN 42 42 19249 1 . THR 43 43 19249 1 . ILE 44 44 19249 1 . VAL 45 45 19249 1 . ARG 46 46 19249 1 . LYS 47 47 19249 1 . TYR 48 48 19249 1 . LYS 49 49 19249 1 . HIS 50 50 19249 1 . HIS 51 51 19249 1 . GLY 52 52 19249 1 . THR 53 53 19249 1 . THR 54 54 19249 1 . GLN 55 55 19249 1 . HIS 56 56 19249 1 . HIS 57 57 19249 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 19249 _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 $entity . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19249 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 19249 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21a(+) . . . . . . 19249 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19249 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 15N]' . . 1 $entity . . 0.15 . . mM . . . . 19249 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19249 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19249 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19249 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19249 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 15N]' . . 1 $entity . . 0.15 . . mM . . . . 19249 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19249 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19249 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19249 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19249 _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' 20 . mM 19249 1 pH 7 . pH 19249 1 pressure 1 . atm 19249 1 temperature 273 . K 19249 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19249 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19249 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19249 1 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 19249 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 19249 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 950 . . . 19249 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 19249 _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 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19249 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19249 1 3 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19249 1 4 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19249 1 5 '3D 1H-15N TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19249 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19249 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $X-PLOR_NIH _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 19249 _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 19249 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 19249 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 19249 _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' . . . 19249 1 2 '2D 1H-1H TOCSY' . . . 19249 1 5 '3D 1H-15N TOCSY' . . . 19249 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 ALA HA H 1 4.297 0.020 . 1 . . . A 1 ALA HA . 19249 1 2 . 1 1 1 1 ALA HB1 H 1 1.591 0.020 . 1 . . . A 1 ALA HB1 . 19249 1 3 . 1 1 1 1 ALA HB2 H 1 1.591 0.020 . 1 . . . A 1 ALA HB2 . 19249 1 4 . 1 1 1 1 ALA HB3 H 1 1.591 0.020 . 1 . . . A 1 ALA HB3 . 19249 1 5 . 1 1 1 1 ALA H H 1 8.295 0.020 . 1 . . . A 1 ALA H1 . 19249 1 6 . 1 1 1 1 ALA N N 15 123.470 0.3 . 1 . . . A 1 ALA N . 19249 1 7 . 1 1 2 2 SER H H 1 8.216 0.020 . 1 . . . A 2 SER H . 19249 1 8 . 1 1 2 2 SER HA H 1 4.148 0.020 . 1 . . . A 2 SER HA . 19249 1 9 . 1 1 2 2 SER N N 15 119.504 0.3 . 1 . . . A 2 SER N . 19249 1 10 . 1 1 3 3 MET H H 1 8.370 0.020 . 1 . . . A 3 MET H . 19249 1 11 . 1 1 3 3 MET HA H 1 4.293 0.020 . 1 . . . A 3 MET HA . 19249 1 12 . 1 1 3 3 MET HB2 H 1 2.204 0.020 . 2 . . . A 3 MET HB2 . 19249 1 13 . 1 1 3 3 MET HB3 H 1 1.901 0.020 . 2 . . . A 3 MET HB3 . 19249 1 14 . 1 1 3 3 MET HG2 H 1 1.552 0.020 . 1 . . . A 3 MET HG2 . 19249 1 15 . 1 1 3 3 MET HG3 H 1 1.552 0.020 . 1 . . . A 3 MET HG3 . 19249 1 16 . 1 1 3 3 MET N N 15 121.232 0.3 . 1 . . . A 3 MET N . 19249 1 17 . 1 1 4 4 GLY H H 1 8.509 0.020 . 1 . . . A 4 GLY H . 19249 1 18 . 1 1 4 4 GLY HA2 H 1 4.010 0.020 . 1 . . . A 4 GLY HA2 . 19249 1 19 . 1 1 4 4 GLY HA3 H 1 4.010 0.020 . 1 . . . A 4 GLY HA3 . 19249 1 20 . 1 1 4 4 GLY N N 15 110.044 0.3 . 1 . . . A 4 GLY N . 19249 1 21 . 1 1 5 5 LYS H H 1 8.301 0.020 . 1 . . . A 5 LYS H . 19249 1 22 . 1 1 5 5 LYS HA H 1 4.402 0.020 . 1 . . . A 5 LYS HA . 19249 1 23 . 1 1 5 5 LYS HB2 H 1 1.834 0.020 . 1 . . . A 5 LYS HB2 . 19249 1 24 . 1 1 5 5 LYS HB3 H 1 1.834 0.020 . 1 . . . A 5 LYS HB3 . 19249 1 25 . 1 1 5 5 LYS HG2 H 1 1.490 0.020 . 1 . . . A 5 LYS HG2 . 19249 1 26 . 1 1 5 5 LYS HG3 H 1 1.490 0.020 . 1 . . . A 5 LYS HG3 . 19249 1 27 . 1 1 5 5 LYS N N 15 121.232 0.3 . 1 . . . A 5 LYS N . 19249 1 28 . 1 1 6 6 SER H H 1 8.215 0.020 . 1 . . . A 6 SER H . 19249 1 29 . 1 1 6 6 SER HA H 1 4.305 0.020 . 1 . . . A 6 SER HA . 19249 1 30 . 1 1 6 6 SER N N 15 120.486 0.3 . 1 . . . A 6 SER N . 19249 1 31 . 1 1 7 7 LYS H H 1 8.504 0.020 . 1 . . . A 7 LYS H . 19249 1 32 . 1 1 7 7 LYS HA H 1 4.280 0.020 . 1 . . . A 7 LYS HA . 19249 1 33 . 1 1 7 7 LYS HB2 H 1 1.941 0.020 . 1 . . . A 7 LYS HB2 . 19249 1 34 . 1 1 7 7 LYS HB3 H 1 1.941 0.020 . 1 . . . A 7 LYS HB3 . 19249 1 35 . 1 1 7 7 LYS N N 15 123.967 0.3 . 1 . . . A 7 LYS N . 19249 1 36 . 1 1 8 8 GLU H H 1 8.386 0.020 . 1 . . . A 8 GLU H . 19249 1 37 . 1 1 8 8 GLU HA H 1 4.323 0.020 . 1 . . . A 8 GLU HA . 19249 1 38 . 1 1 8 8 GLU HB2 H 1 2.002 0.020 . 1 . . . A 8 GLU HB2 . 19249 1 39 . 1 1 8 8 GLU HB3 H 1 2.002 0.020 . 1 . . . A 8 GLU HB3 . 19249 1 40 . 1 1 8 8 GLU HG2 H 1 2.292 0.020 . 1 . . . A 8 GLU HG2 . 19249 1 41 . 1 1 8 8 GLU HG3 H 1 2.292 0.020 . 1 . . . A 8 GLU HG3 . 19249 1 42 . 1 1 8 8 GLU N N 15 122.475 0.3 . 1 . . . A 8 GLU N . 19249 1 43 . 1 1 9 9 ILE H H 1 8.434 0.020 . 1 . . . A 9 ILE H . 19249 1 44 . 1 1 9 9 ILE HA H 1 4.390 0.020 . 1 . . . A 9 ILE HA . 19249 1 45 . 1 1 9 9 ILE HB H 1 1.836 0.020 . 1 . . . A 9 ILE HB . 19249 1 46 . 1 1 9 9 ILE HG12 H 1 1.490 0.020 . 1 . . . A 9 ILE HG12 . 19249 1 47 . 1 1 9 9 ILE HG13 H 1 1.490 0.020 . 1 . . . A 9 ILE HG13 . 19249 1 48 . 1 1 9 9 ILE N N 15 123.504 0.3 . 1 . . . A 9 ILE N . 19249 1 49 . 1 1 10 10 SER H H 1 8.440 0.020 . 1 . . . A 10 SER H . 19249 1 50 . 1 1 10 10 SER HA H 1 4.454 0.020 . 1 . . . A 10 SER HA . 19249 1 51 . 1 1 10 10 SER HB2 H 1 3.929 0.020 . 1 . . . A 10 SER HB2 . 19249 1 52 . 1 1 10 10 SER HB3 H 1 3.929 0.020 . 1 . . . A 10 SER HB3 . 19249 1 53 . 1 1 10 10 SER N N 15 117.254 0.3 . 1 . . . A 10 SER N . 19249 1 54 . 1 1 11 11 GLN H H 1 9.073 0.020 . 1 . . . A 11 GLN H . 19249 1 55 . 1 1 11 11 GLN HA H 1 4.441 0.020 . 1 . . . A 11 GLN HA . 19249 1 56 . 1 1 11 11 GLN HB2 H 1 2.174 0.020 . 1 . . . A 11 GLN HB2 . 19249 1 57 . 1 1 11 11 GLN HB3 H 1 2.174 0.020 . 1 . . . A 11 GLN HB3 . 19249 1 58 . 1 1 11 11 GLN HG2 H 1 2.525 0.020 . 1 . . . A 11 GLN HG2 . 19249 1 59 . 1 1 11 11 GLN HG3 H 1 2.525 0.020 . 1 . . . A 11 GLN HG3 . 19249 1 60 . 1 1 11 11 GLN HE21 H 1 7.674 0.020 . 1 . . . A 11 GLN HE21 . 19249 1 61 . 1 1 11 11 GLN HE22 H 1 6.961 0.020 . 1 . . . A 11 GLN HE22 . 19249 1 62 . 1 1 11 11 GLN N N 15 121.678 0.3 . 1 . . . A 11 GLN N . 19249 1 63 . 1 1 12 12 ASP H H 1 8.509 0.020 . 1 . . . A 12 ASP H . 19249 1 64 . 1 1 12 12 ASP HA H 1 4.415 0.020 . 1 . . . A 12 ASP HA . 19249 1 65 . 1 1 12 12 ASP HB2 H 1 2.642 0.020 . 1 . . . A 12 ASP HB2 . 19249 1 66 . 1 1 12 12 ASP HB3 H 1 2.642 0.020 . 1 . . . A 12 ASP HB3 . 19249 1 67 . 1 1 12 12 ASP N N 15 118.249 0.3 . 1 . . . A 12 ASP N . 19249 1 68 . 1 1 13 13 LEU H H 1 7.739 0.020 . 1 . . . A 13 LEU H . 19249 1 69 . 1 1 13 13 LEU HA H 1 4.179 0.020 . 1 . . . A 13 LEU HA . 19249 1 70 . 1 1 13 13 LEU HB2 H 1 1.802 0.020 . 2 . . . A 13 LEU HB2 . 19249 1 71 . 1 1 13 13 LEU HB3 H 1 1.631 0.020 . 2 . . . A 13 LEU HB3 . 19249 1 72 . 1 1 13 13 LEU HD11 H 1 1.064 0.020 . 1 . . . A 13 LEU HD11 . 19249 1 73 . 1 1 13 13 LEU HD12 H 1 1.064 0.020 . 1 . . . A 13 LEU HD12 . 19249 1 74 . 1 1 13 13 LEU HD13 H 1 1.064 0.020 . 1 . . . A 13 LEU HD13 . 19249 1 75 . 1 1 13 13 LEU HD21 H 1 1.064 0.020 . 1 . . . A 13 LEU HD21 . 19249 1 76 . 1 1 13 13 LEU HD22 H 1 1.064 0.020 . 1 . . . A 13 LEU HD22 . 19249 1 77 . 1 1 13 13 LEU HD23 H 1 1.064 0.020 . 1 . . . A 13 LEU HD23 . 19249 1 78 . 1 1 13 13 LEU N N 15 122.227 0.3 . 1 . . . A 13 LEU N . 19249 1 79 . 1 1 14 14 ARG H H 1 8.456 0.020 . 1 . . . A 14 ARG H . 19249 1 80 . 1 1 14 14 ARG HA H 1 3.768 0.020 . 1 . . . A 14 ARG HA . 19249 1 81 . 1 1 14 14 ARG HB2 H 1 1.918 0.020 . 2 . . . A 14 ARG HB2 . 19249 1 82 . 1 1 14 14 ARG HB3 H 1 1.759 0.020 . 2 . . . A 14 ARG HB3 . 19249 1 83 . 1 1 14 14 ARG HG2 H 1 1.625 0.020 . 1 . . . A 14 ARG HG2 . 19249 1 84 . 1 1 14 14 ARG HG3 H 1 1.625 0.020 . 1 . . . A 14 ARG HG3 . 19249 1 85 . 1 1 14 14 ARG N N 15 119.492 0.3 . 1 . . . A 14 ARG N . 19249 1 86 . 1 1 15 15 LYS H H 1 7.835 0.020 . 1 . . . A 15 LYS H . 19249 1 87 . 1 1 15 15 LYS HA H 1 3.942 0.020 . 1 . . . A 15 LYS HA . 19249 1 88 . 1 1 15 15 LYS HB2 H 1 1.959 0.020 . 1 . . . A 15 LYS HB2 . 19249 1 89 . 1 1 15 15 LYS HB3 H 1 1.959 0.020 . 1 . . . A 15 LYS HB3 . 19249 1 90 . 1 1 15 15 LYS HG2 H 1 1.538 0.020 . 1 . . . A 15 LYS HG2 . 19249 1 91 . 1 1 15 15 LYS HG3 H 1 1.538 0.020 . 1 . . . A 15 LYS HG3 . 19249 1 92 . 1 1 15 15 LYS N N 15 117.503 0.3 . 1 . . . A 15 LYS N . 19249 1 93 . 1 1 16 16 LYS H H 1 7.642 0.020 . 1 . . . A 16 LYS H . 19249 1 94 . 1 1 16 16 LYS HA H 1 4.139 0.020 . 1 . . . A 16 LYS HA . 19249 1 95 . 1 1 16 16 LYS HB2 H 1 1.985 0.020 . 1 . . . A 16 LYS HB2 . 19249 1 96 . 1 1 16 16 LYS HB3 H 1 1.985 0.020 . 1 . . . A 16 LYS HB3 . 19249 1 97 . 1 1 16 16 LYS HG2 H 1 1.502 0.020 . 1 . . . A 16 LYS HG2 . 19249 1 98 . 1 1 16 16 LYS HG3 H 1 1.502 0.020 . 1 . . . A 16 LYS HG3 . 19249 1 99 . 1 1 16 16 LYS HD2 H 1 1.683 0.020 . 1 . . . A 16 LYS HD2 . 19249 1 100 . 1 1 16 16 LYS HD3 H 1 1.683 0.020 . 1 . . . A 16 LYS HD3 . 19249 1 101 . 1 1 16 16 LYS N N 15 118.746 0.3 . 1 . . . A 16 LYS N . 19249 1 102 . 1 1 17 17 ILE H H 1 8.349 0.020 . 1 . . . A 17 ILE H . 19249 1 103 . 1 1 17 17 ILE HA H 1 3.430 0.020 . 1 . . . A 17 ILE HA . 19249 1 104 . 1 1 17 17 ILE HB H 1 2.064 0.020 . 1 . . . A 17 ILE HB . 19249 1 105 . 1 1 17 17 ILE HG12 H 1 1.886 0.020 . 2 . . . A 17 ILE HG12 . 19249 1 106 . 1 1 17 17 ILE HG13 H 1 1.672 0.020 . 2 . . . A 17 ILE HG13 . 19249 1 107 . 1 1 17 17 ILE HG21 H 1 0.874 0.020 . 1 . . . A 17 ILE HG21 . 19249 1 108 . 1 1 17 17 ILE HG22 H 1 0.874 0.020 . 1 . . . A 17 ILE HG22 . 19249 1 109 . 1 1 17 17 ILE HG23 H 1 0.874 0.020 . 1 . . . A 17 ILE HG23 . 19249 1 110 . 1 1 17 17 ILE HD11 H 1 0.779 0.020 . 1 . . . A 17 ILE HD11 . 19249 1 111 . 1 1 17 17 ILE HD12 H 1 0.779 0.020 . 1 . . . A 17 ILE HD12 . 19249 1 112 . 1 1 17 17 ILE HD13 H 1 0.779 0.020 . 1 . . . A 17 ILE HD13 . 19249 1 113 . 1 1 17 17 ILE N N 15 119.243 0.3 . 1 . . . A 17 ILE N . 19249 1 114 . 1 1 18 18 VAL H H 1 7.910 0.020 . 1 . . . A 18 VAL H . 19249 1 115 . 1 1 18 18 VAL HA H 1 3.286 0.020 . 1 . . . A 18 VAL HA . 19249 1 116 . 1 1 18 18 VAL HB H 1 1.999 0.020 . 1 . . . A 18 VAL HB . 19249 1 117 . 1 1 18 18 VAL HG11 H 1 0.818 0.020 . 2 . . . A 18 VAL HG11 . 19249 1 118 . 1 1 18 18 VAL HG12 H 1 0.818 0.020 . 2 . . . A 18 VAL HG12 . 19249 1 119 . 1 1 18 18 VAL HG13 H 1 0.818 0.020 . 2 . . . A 18 VAL HG13 . 19249 1 120 . 1 1 18 18 VAL HG21 H 1 0.512 0.020 . 2 . . . A 18 VAL HG21 . 19249 1 121 . 1 1 18 18 VAL HG22 H 1 0.512 0.020 . 2 . . . A 18 VAL HG22 . 19249 1 122 . 1 1 18 18 VAL HG23 H 1 0.512 0.020 . 2 . . . A 18 VAL HG23 . 19249 1 123 . 1 1 18 18 VAL N N 15 118.995 0.3 . 1 . . . A 18 VAL N . 19249 1 124 . 1 1 19 19 ASP H H 1 8.654 0.020 . 1 . . . A 19 ASP H . 19249 1 125 . 1 1 19 19 ASP HA H 1 4.362 0.020 . 1 . . . A 19 ASP HA . 19249 1 126 . 1 1 19 19 ASP HB2 H 1 2.802 0.020 . 1 . . . A 19 ASP HB2 . 19249 1 127 . 1 1 19 19 ASP HB3 H 1 2.802 0.020 . 1 . . . A 19 ASP HB3 . 19249 1 128 . 1 1 19 19 ASP N N 15 120.735 0.3 . 1 . . . A 19 ASP N . 19249 1 129 . 1 1 20 20 LEU H H 1 8.343 0.020 . 1 . . . A 20 LEU H . 19249 1 130 . 1 1 20 20 LEU HA H 1 4.139 0.020 . 1 . . . A 20 LEU HA . 19249 1 131 . 1 1 20 20 LEU HB2 H 1 2.012 0.020 . 1 . . . A 20 LEU HB2 . 19249 1 132 . 1 1 20 20 LEU HB3 H 1 2.012 0.020 . 1 . . . A 20 LEU HB3 . 19249 1 133 . 1 1 20 20 LEU HG H 1 1.314 0.020 . 1 . . . A 20 LEU HG . 19249 1 134 . 1 1 20 20 LEU HD11 H 1 0.983 0.020 . 1 . . . A 20 LEU HD11 . 19249 1 135 . 1 1 20 20 LEU HD12 H 1 0.983 0.020 . 1 . . . A 20 LEU HD12 . 19249 1 136 . 1 1 20 20 LEU HD13 H 1 0.983 0.020 . 1 . . . A 20 LEU HD13 . 19249 1 137 . 1 1 20 20 LEU HD21 H 1 0.983 0.020 . 1 . . . A 20 LEU HD21 . 19249 1 138 . 1 1 20 20 LEU HD22 H 1 0.983 0.020 . 1 . . . A 20 LEU HD22 . 19249 1 139 . 1 1 20 20 LEU HD23 H 1 0.983 0.020 . 1 . . . A 20 LEU HD23 . 19249 1 140 . 1 1 20 20 LEU N N 15 120.780 0.3 . 1 . . . A 20 LEU N . 19249 1 141 . 1 1 21 21 HIS H H 1 8.670 0.020 . 1 . . . A 21 HIS H . 19249 1 142 . 1 1 21 21 HIS HA H 1 4.415 0.020 . 1 . . . A 21 HIS HA . 19249 1 143 . 1 1 21 21 HIS HB2 H 1 3.346 0.020 . 2 . . . A 21 HIS HB2 . 19249 1 144 . 1 1 21 21 HIS HB3 H 1 2.949 0.020 . 2 . . . A 21 HIS HB3 . 19249 1 145 . 1 1 21 21 HIS HD2 H 1 6.728 0.020 . 1 . . . A 21 HIS HD2 . 19249 1 146 . 1 1 21 21 HIS N N 15 122.724 0.3 . 1 . . . A 21 HIS N . 19249 1 147 . 1 1 22 22 LYS H H 1 9.097 0.020 . 1 . . . A 22 LYS H . 19249 1 148 . 1 1 22 22 LYS HA H 1 3.837 0.020 . 1 . . . A 22 LYS HA . 19249 1 149 . 1 1 22 22 LYS HB2 H 1 1.934 0.020 . 1 . . . A 22 LYS HB2 . 19249 1 150 . 1 1 22 22 LYS HB3 H 1 1.934 0.020 . 1 . . . A 22 LYS HB3 . 19249 1 151 . 1 1 22 22 LYS HG2 H 1 1.523 0.020 . 1 . . . A 22 LYS HG2 . 19249 1 152 . 1 1 22 22 LYS HG3 H 1 1.523 0.020 . 1 . . . A 22 LYS HG3 . 19249 1 153 . 1 1 22 22 LYS HD2 H 1 1.721 0.020 . 1 . . . A 22 LYS HD2 . 19249 1 154 . 1 1 22 22 LYS HD3 H 1 1.721 0.020 . 1 . . . A 22 LYS HD3 . 19249 1 155 . 1 1 22 22 LYS N N 15 121.277 0.3 . 1 . . . A 22 LYS N . 19249 1 156 . 1 1 23 23 SER H H 1 7.658 0.020 . 1 . . . A 23 SER H . 19249 1 157 . 1 1 23 23 SER HA H 1 4.507 0.020 . 1 . . . A 23 SER HA . 19249 1 158 . 1 1 23 23 SER HB2 H 1 4.192 0.020 . 2 . . . A 23 SER HB2 . 19249 1 159 . 1 1 23 23 SER HB3 H 1 3.982 0.020 . 2 . . . A 23 SER HB3 . 19249 1 160 . 1 1 23 23 SER N N 15 111.785 0.3 . 1 . . . A 23 SER N . 19249 1 161 . 1 1 24 24 GLY H H 1 7.669 0.020 . 1 . . . A 24 GLY H . 19249 1 162 . 1 1 24 24 GLY HA2 H 1 4.416 0.020 . 2 . . . A 24 GLY HA2 . 19249 1 163 . 1 1 24 24 GLY HA3 H 1 3.680 0.020 . 2 . . . A 24 GLY HA3 . 19249 1 164 . 1 1 24 24 GLY N N 15 108.056 0.3 . 1 . . . A 24 GLY N . 19249 1 165 . 1 1 25 25 SER H H 1 7.947 0.020 . 1 . . . A 25 SER H . 19249 1 166 . 1 1 25 25 SER HA H 1 4.520 0.020 . 1 . . . A 25 SER HA . 19249 1 167 . 1 1 25 25 SER HB2 H 1 3.745 0.020 . 2 . . . A 25 SER HB2 . 19249 1 168 . 1 1 25 25 SER HB3 H 1 3.469 0.020 . 2 . . . A 25 SER HB3 . 19249 1 169 . 1 1 25 25 SER N N 15 117.752 0.3 . 1 . . . A 25 SER N . 19249 1 170 . 1 1 26 26 SER H H 1 8.749 0.020 . 1 . . . A 26 SER H . 19249 1 171 . 1 1 26 26 SER N N 15 119.954 0.3 . 1 . . . A 26 SER N . 19249 1 172 . 1 1 27 27 LEU H H 1 8.761 0.020 . 1 . . . A 27 LEU H . 19249 1 173 . 1 1 27 27 LEU HA H 1 4.540 0.020 . 1 . . . A 27 LEU HA . 19249 1 174 . 1 1 27 27 LEU N N 15 121.232 0.3 . 1 . . . A 27 LEU N . 19249 1 175 . 1 1 28 28 GLY H H 1 8.843 0.020 . 1 . . . A 28 GLY H . 19249 1 176 . 1 1 28 28 GLY HA2 H 1 4.029 0.020 . 2 . . . A 28 GLY HA2 . 19249 1 177 . 1 1 28 28 GLY HA3 H 1 3.717 0.020 . 2 . . . A 28 GLY HA3 . 19249 1 178 . 1 1 28 28 GLY N N 15 105.556 0.3 . 1 . . . A 28 GLY N . 19249 1 179 . 1 1 29 29 ALA H H 1 7.996 0.020 . 1 . . . A 29 ALA H . 19249 1 180 . 1 1 29 29 ALA HA H 1 4.201 0.020 . 1 . . . A 29 ALA HA . 19249 1 181 . 1 1 29 29 ALA HB1 H 1 1.577 0.020 . 1 . . . A 29 ALA HB1 . 19249 1 182 . 1 1 29 29 ALA HB2 H 1 1.577 0.020 . 1 . . . A 29 ALA HB2 . 19249 1 183 . 1 1 29 29 ALA HB3 H 1 1.577 0.020 . 1 . . . A 29 ALA HB3 . 19249 1 184 . 1 1 29 29 ALA N N 15 125.956 0.3 . 1 . . . A 29 ALA N . 19249 1 185 . 1 1 30 30 ILE H H 1 8.439 0.020 . 1 . . . A 30 ILE H . 19249 1 186 . 1 1 30 30 ILE HA H 1 3.467 0.020 . 1 . . . A 30 ILE HA . 19249 1 187 . 1 1 30 30 ILE HB H 1 2.060 0.020 . 1 . . . A 30 ILE HB . 19249 1 188 . 1 1 30 30 ILE HG12 H 1 1.925 0.020 . 1 . . . A 30 ILE HG12 . 19249 1 189 . 1 1 30 30 ILE HG21 H 1 0.906 0.020 . 1 . . . A 30 ILE HG21 . 19249 1 190 . 1 1 30 30 ILE HG22 H 1 0.906 0.020 . 1 . . . A 30 ILE HG22 . 19249 1 191 . 1 1 30 30 ILE HG23 H 1 0.906 0.020 . 1 . . . A 30 ILE HG23 . 19249 1 192 . 1 1 30 30 ILE HD11 H 1 0.803 0.020 . 1 . . . A 30 ILE HD11 . 19249 1 193 . 1 1 30 30 ILE HD12 H 1 0.803 0.020 . 1 . . . A 30 ILE HD12 . 19249 1 194 . 1 1 30 30 ILE HD13 H 1 0.803 0.020 . 1 . . . A 30 ILE HD13 . 19249 1 195 . 1 1 30 30 ILE N N 15 119.787 0.3 . 1 . . . A 30 ILE N . 19249 1 196 . 1 1 31 31 SER H H 1 8.017 0.020 . 1 . . . A 31 SER H . 19249 1 197 . 1 1 31 31 SER HA H 1 4.271 0.020 . 1 . . . A 31 SER HA . 19249 1 198 . 1 1 31 31 SER HB2 H 1 4.097 0.020 . 1 . . . A 31 SER HB2 . 19249 1 199 . 1 1 31 31 SER HB3 H 1 4.097 0.020 . 1 . . . A 31 SER HB3 . 19249 1 200 . 1 1 31 31 SER N N 15 112.282 0.3 . 1 . . . A 31 SER N . 19249 1 201 . 1 1 32 32 LYS H H 1 8.022 0.020 . 1 . . . A 32 LYS H . 19249 1 202 . 1 1 32 32 LYS HA H 1 4.152 0.020 . 1 . . . A 32 LYS HA . 19249 1 203 . 1 1 32 32 LYS HB2 H 1 1.933 0.020 . 1 . . . A 32 LYS HB2 . 19249 1 204 . 1 1 32 32 LYS HB3 H 1 1.933 0.020 . 1 . . . A 32 LYS HB3 . 19249 1 205 . 1 1 32 32 LYS HG2 H 1 1.677 0.020 . 1 . . . A 32 LYS HG2 . 19249 1 206 . 1 1 32 32 LYS HG3 H 1 1.677 0.020 . 1 . . . A 32 LYS HG3 . 19249 1 207 . 1 1 32 32 LYS N N 15 118.497 0.3 . 1 . . . A 32 LYS N . 19249 1 208 . 1 1 33 33 ARG H H 1 8.226 0.020 . 1 . . . A 33 ARG H . 19249 1 209 . 1 1 33 33 ARG HA H 1 4.126 0.020 . 1 . . . A 33 ARG HA . 19249 1 210 . 1 1 33 33 ARG HB2 H 1 1.841 0.020 . 1 . . . A 33 ARG HB2 . 19249 1 211 . 1 1 33 33 ARG HB3 H 1 1.841 0.020 . 1 . . . A 33 ARG HB3 . 19249 1 212 . 1 1 33 33 ARG N N 15 118.746 0.3 . 1 . . . A 33 ARG N . 19249 1 213 . 1 1 34 34 LEU H H 1 8.199 0.020 . 1 . . . A 34 LEU H . 19249 1 214 . 1 1 34 34 LEU HA H 1 4.403 0.020 . 1 . . . A 34 LEU HA . 19249 1 215 . 1 1 34 34 LEU HB2 H 1 1.642 0.020 . 1 . . . A 34 LEU HB2 . 19249 1 216 . 1 1 34 34 LEU HB3 H 1 1.642 0.020 . 1 . . . A 34 LEU HB3 . 19249 1 217 . 1 1 34 34 LEU HD11 H 1 0.810 0.020 . 1 . . . A 34 LEU HD11 . 19249 1 218 . 1 1 34 34 LEU HD12 H 1 0.810 0.020 . 1 . . . A 34 LEU HD12 . 19249 1 219 . 1 1 34 34 LEU HD13 H 1 0.810 0.020 . 1 . . . A 34 LEU HD13 . 19249 1 220 . 1 1 34 34 LEU HD21 H 1 0.810 0.020 . 1 . . . A 34 LEU HD21 . 19249 1 221 . 1 1 34 34 LEU HD22 H 1 0.810 0.020 . 1 . . . A 34 LEU HD22 . 19249 1 222 . 1 1 34 34 LEU HD23 H 1 0.810 0.020 . 1 . . . A 34 LEU HD23 . 19249 1 223 . 1 1 34 34 LEU N N 15 113.774 0.3 . 1 . . . A 34 LEU N . 19249 1 224 . 1 1 35 35 LYS H H 1 7.776 0.020 . 1 . . . A 35 LYS H . 19249 1 225 . 1 1 35 35 LYS HA H 1 3.995 0.020 . 1 . . . A 35 LYS HA . 19249 1 226 . 1 1 35 35 LYS HB2 H 1 2.175 0.020 . 1 . . . A 35 LYS HB2 . 19249 1 227 . 1 1 35 35 LYS HB3 H 1 2.175 0.020 . 1 . . . A 35 LYS HB3 . 19249 1 228 . 1 1 35 35 LYS HG2 H 1 1.393 0.020 . 1 . . . A 35 LYS HG2 . 19249 1 229 . 1 1 35 35 LYS HG3 H 1 1.393 0.020 . 1 . . . A 35 LYS HG3 . 19249 1 230 . 1 1 35 35 LYS HD2 H 1 1.891 0.020 . 1 . . . A 35 LYS HD2 . 19249 1 231 . 1 1 35 35 LYS HD3 H 1 1.891 0.020 . 1 . . . A 35 LYS HD3 . 19249 1 232 . 1 1 35 35 LYS HE2 H 1 3.087 0.020 . 1 . . . A 35 LYS HE2 . 19249 1 233 . 1 1 35 35 LYS HE3 H 1 3.087 0.020 . 1 . . . A 35 LYS HE3 . 19249 1 234 . 1 1 35 35 LYS N N 15 116.757 0.3 . 1 . . . A 35 LYS N . 19249 1 235 . 1 1 36 36 VAL H H 1 7.621 0.020 . 1 . . . A 36 VAL H . 19249 1 236 . 1 1 36 36 VAL HB H 1 1.788 0.020 . 1 . . . A 36 VAL HB . 19249 1 237 . 1 1 36 36 VAL HG11 H 1 0.992 0.020 . 2 . . . A 36 VAL HG11 . 19249 1 238 . 1 1 36 36 VAL HG12 H 1 0.992 0.020 . 2 . . . A 36 VAL HG12 . 19249 1 239 . 1 1 36 36 VAL HG13 H 1 0.992 0.020 . 2 . . . A 36 VAL HG13 . 19249 1 240 . 1 1 36 36 VAL HG21 H 1 0.847 0.020 . 2 . . . A 36 VAL HG21 . 19249 1 241 . 1 1 36 36 VAL HG22 H 1 0.847 0.020 . 2 . . . A 36 VAL HG22 . 19249 1 242 . 1 1 36 36 VAL HG23 H 1 0.847 0.020 . 2 . . . A 36 VAL HG23 . 19249 1 243 . 1 1 36 36 VAL N N 15 115.514 0.3 . 1 . . . A 36 VAL N . 19249 1 244 . 1 1 37 37 PRO HA H 1 3.986 0.020 . 1 . . . A 37 PRO HA . 19249 1 245 . 1 1 37 37 PRO HB2 H 1 2.552 0.020 . 2 . . . A 37 PRO HB2 . 19249 1 246 . 1 1 37 37 PRO HB3 H 1 1.982 0.020 . 2 . . . A 37 PRO HB3 . 19249 1 247 . 1 1 37 37 PRO HG2 H 1 2.059 0.020 . 1 . . . A 37 PRO HG2 . 19249 1 248 . 1 1 37 37 PRO HG3 H 1 2.059 0.020 . 1 . . . A 37 PRO HG3 . 19249 1 249 . 1 1 37 37 PRO HD2 H 1 3.597 0.020 . 1 . . . A 37 PRO HD2 . 19249 1 250 . 1 1 37 37 PRO HD3 H 1 3.597 0.020 . 1 . . . A 37 PRO HD3 . 19249 1 251 . 1 1 38 38 ARG H H 1 9.180 0.020 . 1 . . . A 38 ARG H . 19249 1 252 . 1 1 38 38 ARG HA H 1 4.425 0.020 . 1 . . . A 38 ARG HA . 19249 1 253 . 1 1 38 38 ARG HB2 H 1 1.973 0.020 . 1 . . . A 38 ARG HB2 . 19249 1 254 . 1 1 38 38 ARG HB3 H 1 1.973 0.020 . 1 . . . A 38 ARG HB3 . 19249 1 255 . 1 1 38 38 ARG N N 15 127.231 0.3 . 1 . . . A 38 ARG N . 19249 1 256 . 1 1 39 39 SER H H 1 8.895 0.020 . 1 . . . A 39 SER H . 19249 1 257 . 1 1 39 39 SER HA H 1 4.226 0.020 . 1 . . . A 39 SER HA . 19249 1 258 . 1 1 39 39 SER HB2 H 1 3.976 0.020 . 1 . . . A 39 SER HB2 . 19249 1 259 . 1 1 39 39 SER HB3 H 1 3.976 0.020 . 1 . . . A 39 SER HB3 . 19249 1 260 . 1 1 39 39 SER N N 15 112.531 0.3 . 1 . . . A 39 SER N . 19249 1 261 . 1 1 40 40 SER H H 1 7.284 0.020 . 1 . . . A 40 SER H . 19249 1 262 . 1 1 40 40 SER HA H 1 4.481 0.020 . 1 . . . A 40 SER HA . 19249 1 263 . 1 1 40 40 SER HB2 H 1 4.008 0.020 . 2 . . . A 40 SER HB2 . 19249 1 264 . 1 1 40 40 SER HB3 H 1 3.837 0.020 . 2 . . . A 40 SER HB3 . 19249 1 265 . 1 1 40 40 SER N N 15 118.995 0.3 . 1 . . . A 40 SER N . 19249 1 266 . 1 1 41 41 VAL H H 1 7.717 0.020 . 1 . . . A 41 VAL H . 19249 1 267 . 1 1 41 41 VAL HA H 1 3.411 0.020 . 1 . . . A 41 VAL HA . 19249 1 268 . 1 1 41 41 VAL HB H 1 2.294 0.020 . 1 . . . A 41 VAL HB . 19249 1 269 . 1 1 41 41 VAL HG11 H 1 1.039 0.020 . 2 . . . A 41 VAL HG11 . 19249 1 270 . 1 1 41 41 VAL HG12 H 1 1.039 0.020 . 2 . . . A 41 VAL HG12 . 19249 1 271 . 1 1 41 41 VAL HG13 H 1 1.039 0.020 . 2 . . . A 41 VAL HG13 . 19249 1 272 . 1 1 41 41 VAL HG21 H 1 0.902 0.020 . 2 . . . A 41 VAL HG21 . 19249 1 273 . 1 1 41 41 VAL HG22 H 1 0.902 0.020 . 2 . . . A 41 VAL HG22 . 19249 1 274 . 1 1 41 41 VAL HG23 H 1 0.902 0.020 . 2 . . . A 41 VAL HG23 . 19249 1 275 . 1 1 41 41 VAL N N 15 121.729 0.3 . 1 . . . A 41 VAL N . 19249 1 276 . 1 1 42 42 GLN H H 1 8.718 0.020 . 1 . . . A 42 GLN H . 19249 1 277 . 1 1 42 42 GLN HA H 1 3.885 0.020 . 1 . . . A 42 GLN HA . 19249 1 278 . 1 1 42 42 GLN HB2 H 1 2.135 0.020 . 1 . . . A 42 GLN HB2 . 19249 1 279 . 1 1 42 42 GLN HB3 H 1 2.135 0.020 . 1 . . . A 42 GLN HB3 . 19249 1 280 . 1 1 42 42 GLN HG2 H 1 2.301 0.020 . 1 . . . A 42 GLN HG2 . 19249 1 281 . 1 1 42 42 GLN HG3 H 1 2.301 0.020 . 1 . . . A 42 GLN HG3 . 19249 1 282 . 1 1 42 42 GLN HE21 H 1 7.532 0.020 . 1 . . . A 42 GLN HE21 . 19249 1 283 . 1 1 42 42 GLN HE22 H 1 6.945 0.020 . 1 . . . A 42 GLN HE22 . 19249 1 284 . 1 1 42 42 GLN N N 15 117.503 0.3 . 1 . . . A 42 GLN N . 19249 1 285 . 1 1 43 43 THR H H 1 7.819 0.020 . 1 . . . A 43 THR H . 19249 1 286 . 1 1 43 43 THR HA H 1 4.353 0.020 . 1 . . . A 43 THR HA . 19249 1 287 . 1 1 43 43 THR HB H 1 3.950 0.020 . 1 . . . A 43 THR HB . 19249 1 288 . 1 1 43 43 THR HG21 H 1 1.299 0.020 . 1 . . . A 43 THR HG21 . 19249 1 289 . 1 1 43 43 THR HG22 H 1 1.299 0.020 . 1 . . . A 43 THR HG22 . 19249 1 290 . 1 1 43 43 THR HG23 H 1 1.299 0.020 . 1 . . . A 43 THR HG23 . 19249 1 291 . 1 1 43 43 THR N N 15 115.265 0.3 . 1 . . . A 43 THR N . 19249 1 292 . 1 1 44 44 ILE H H 1 7.761 0.020 . 1 . . . A 44 ILE H . 19249 1 293 . 1 1 44 44 ILE HA H 1 3.758 0.020 . 1 . . . A 44 ILE HA . 19249 1 294 . 1 1 44 44 ILE HB H 1 2.038 0.020 . 1 . . . A 44 ILE HB . 19249 1 295 . 1 1 44 44 ILE HG12 H 1 1.664 0.020 . 2 . . . A 44 ILE HG12 . 19249 1 296 . 1 1 44 44 ILE HG13 H 1 1.393 0.020 . 2 . . . A 44 ILE HG13 . 19249 1 297 . 1 1 44 44 ILE HD11 H 1 0.937 0.020 . 1 . . . A 44 ILE HD11 . 19249 1 298 . 1 1 44 44 ILE HD12 H 1 0.937 0.020 . 1 . . . A 44 ILE HD12 . 19249 1 299 . 1 1 44 44 ILE HD13 H 1 0.937 0.020 . 1 . . . A 44 ILE HD13 . 19249 1 300 . 1 1 44 44 ILE N N 15 121.978 0.3 . 1 . . . A 44 ILE N . 19249 1 301 . 1 1 45 45 VAL H H 1 8.447 0.020 . 1 . . . A 45 VAL H . 19249 1 302 . 1 1 45 45 VAL HA H 1 3.499 0.020 . 1 . . . A 45 VAL HA . 19249 1 303 . 1 1 45 45 VAL HB H 1 1.865 0.020 . 1 . . . A 45 VAL HB . 19249 1 304 . 1 1 45 45 VAL HG11 H 1 0.671 0.020 . 2 . . . A 45 VAL HG11 . 19249 1 305 . 1 1 45 45 VAL HG12 H 1 0.671 0.020 . 2 . . . A 45 VAL HG12 . 19249 1 306 . 1 1 45 45 VAL HG13 H 1 0.671 0.020 . 2 . . . A 45 VAL HG13 . 19249 1 307 . 1 1 45 45 VAL HG21 H 1 0.397 0.020 . 2 . . . A 45 VAL HG21 . 19249 1 308 . 1 1 45 45 VAL HG22 H 1 0.397 0.020 . 2 . . . A 45 VAL HG22 . 19249 1 309 . 1 1 45 45 VAL HG23 H 1 0.397 0.020 . 2 . . . A 45 VAL HG23 . 19249 1 310 . 1 1 45 45 VAL N N 15 118.992 0.3 . 1 . . . A 45 VAL N . 19249 1 311 . 1 1 46 46 ARG H H 1 8.247 0.020 . 1 . . . A 46 ARG H . 19249 1 312 . 1 1 46 46 ARG HA H 1 4.014 0.020 . 1 . . . A 46 ARG HA . 19249 1 313 . 1 1 46 46 ARG HB2 H 1 1.958 0.020 . 1 . . . A 46 ARG HB2 . 19249 1 314 . 1 1 46 46 ARG HB3 H 1 1.958 0.020 . 1 . . . A 46 ARG HB3 . 19249 1 315 . 1 1 46 46 ARG HG2 H 1 1.800 0.020 . 1 . . . A 46 ARG HG2 . 19249 1 316 . 1 1 46 46 ARG HG3 H 1 1.800 0.020 . 1 . . . A 46 ARG HG3 . 19249 1 317 . 1 1 46 46 ARG N N 15 119.492 0.3 . 1 . . . A 46 ARG N . 19249 1 318 . 1 1 47 47 LYS H H 1 7.878 0.020 . 1 . . . A 47 LYS H . 19249 1 319 . 1 1 47 47 LYS HB2 H 1 1.894 0.020 . 1 . . . A 47 LYS HB2 . 19249 1 320 . 1 1 47 47 LYS HB3 H 1 1.894 0.020 . 1 . . . A 47 LYS HB3 . 19249 1 321 . 1 1 47 47 LYS HG2 H 1 1.559 0.020 . 1 . . . A 47 LYS HG2 . 19249 1 322 . 1 1 47 47 LYS HG3 H 1 1.559 0.020 . 1 . . . A 47 LYS HG3 . 19249 1 323 . 1 1 47 47 LYS N N 15 118.000 0.3 . 1 . . . A 47 LYS N . 19249 1 324 . 1 1 48 48 TYR H H 1 7.942 0.020 . 1 . . . A 48 TYR H . 19249 1 325 . 1 1 48 48 TYR HA H 1 4.435 0.020 . 1 . . . A 48 TYR HA . 19249 1 326 . 1 1 48 48 TYR HB2 H 1 3.121 0.020 . 1 . . . A 48 TYR HB2 . 19249 1 327 . 1 1 48 48 TYR HB3 H 1 3.121 0.020 . 1 . . . A 48 TYR HB3 . 19249 1 328 . 1 1 48 48 TYR HD1 H 1 7.172 0.020 . 1 . . . A 48 TYR HD1 . 19249 1 329 . 1 1 48 48 TYR HD2 H 1 7.172 0.020 . 1 . . . A 48 TYR HD2 . 19249 1 330 . 1 1 48 48 TYR HE1 H 1 6.891 0.020 . 1 . . . A 48 TYR HE1 . 19249 1 331 . 1 1 48 48 TYR HE2 H 1 6.891 0.020 . 1 . . . A 48 TYR HE2 . 19249 1 332 . 1 1 48 48 TYR N N 15 119.989 0.3 . 1 . . . A 48 TYR N . 19249 1 333 . 1 1 49 49 LYS H H 1 8.135 0.020 . 1 . . . A 49 LYS H . 19249 1 334 . 1 1 49 49 LYS HA H 1 3.982 0.020 . 1 . . . A 49 LYS HA . 19249 1 335 . 1 1 49 49 LYS HB2 H 1 1.775 0.020 . 1 . . . A 49 LYS HB2 . 19249 1 336 . 1 1 49 49 LYS HB3 H 1 1.775 0.020 . 1 . . . A 49 LYS HB3 . 19249 1 337 . 1 1 49 49 LYS HG2 H 1 1.365 0.020 . 1 . . . A 49 LYS HG2 . 19249 1 338 . 1 1 49 49 LYS HG3 H 1 1.365 0.020 . 1 . . . A 49 LYS HG3 . 19249 1 339 . 1 1 49 49 LYS HD2 H 1 1.495 0.020 . 1 . . . A 49 LYS HD2 . 19249 1 340 . 1 1 49 49 LYS HD3 H 1 1.495 0.020 . 1 . . . A 49 LYS HD3 . 19249 1 341 . 1 1 49 49 LYS N N 15 120.735 0.3 . 1 . . . A 49 LYS N . 19249 1 342 . 1 1 50 50 HIS H H 1 8.081 0.020 . 1 . . . A 50 HIS H . 19249 1 343 . 1 1 50 50 HIS HA H 1 4.573 0.020 . 1 . . . A 50 HIS HA . 19249 1 344 . 1 1 50 50 HIS HB2 H 1 3.141 0.020 . 1 . . . A 50 HIS HB2 . 19249 1 345 . 1 1 50 50 HIS HB3 H 1 3.141 0.020 . 1 . . . A 50 HIS HB3 . 19249 1 346 . 1 1 50 50 HIS N N 15 118.000 0.3 . 1 . . . A 50 HIS N . 19249 1 347 . 1 1 51 51 HIS H H 1 8.361 0.020 . 1 . . . A 51 HIS H . 19249 1 348 . 1 1 51 51 HIS HA H 1 4.614 0.020 . 1 . . . A 51 HIS HA . 19249 1 349 . 1 1 51 51 HIS HB2 H 1 3.064 0.020 . 1 . . . A 51 HIS HB2 . 19249 1 350 . 1 1 51 51 HIS HB3 H 1 3.064 0.020 . 1 . . . A 51 HIS HB3 . 19249 1 351 . 1 1 51 51 HIS N N 15 119.870 0.3 . 1 . . . A 51 HIS N . 19249 1 352 . 1 1 52 52 GLY H H 1 8.429 0.020 . 1 . . . A 52 GLY H . 19249 1 353 . 1 1 52 52 GLY HA2 H 1 3.979 0.020 . 1 . . . A 52 GLY HA2 . 19249 1 354 . 1 1 52 52 GLY HA3 H 1 3.979 0.020 . 1 . . . A 52 GLY HA3 . 19249 1 355 . 1 1 52 52 GLY N N 15 109.796 0.3 . 1 . . . A 52 GLY N . 19249 1 356 . 1 1 53 53 THR H H 1 8.151 0.020 . 1 . . . A 53 THR H . 19249 1 357 . 1 1 53 53 THR HA H 1 4.507 0.020 . 1 . . . A 53 THR HA . 19249 1 358 . 1 1 53 53 THR HB H 1 4.317 0.020 . 1 . . . A 53 THR HB . 19249 1 359 . 1 1 53 53 THR HG21 H 1 1.236 0.020 . 1 . . . A 53 THR HG21 . 19249 1 360 . 1 1 53 53 THR HG22 H 1 1.236 0.020 . 1 . . . A 53 THR HG22 . 19249 1 361 . 1 1 53 53 THR HG23 H 1 1.236 0.020 . 1 . . . A 53 THR HG23 . 19249 1 362 . 1 1 53 53 THR N N 15 113.525 0.3 . 1 . . . A 53 THR N . 19249 1 363 . 1 1 54 54 THR H H 1 8.295 0.020 . 1 . . . A 54 THR H . 19249 1 364 . 1 1 54 54 THR HA H 1 4.395 0.020 . 1 . . . A 54 THR HA . 19249 1 365 . 1 1 54 54 THR HB H 1 4.244 0.020 . 1 . . . A 54 THR HB . 19249 1 366 . 1 1 54 54 THR HG21 H 1 1.289 0.020 . 1 . . . A 54 THR HG21 . 19249 1 367 . 1 1 54 54 THR HG22 H 1 1.289 0.020 . 1 . . . A 54 THR HG22 . 19249 1 368 . 1 1 54 54 THR HG23 H 1 1.289 0.020 . 1 . . . A 54 THR HG23 . 19249 1 369 . 1 1 54 54 THR N N 15 116.508 0.3 . 1 . . . A 54 THR N . 19249 1 370 . 1 1 55 55 GLN H H 1 8.472 0.020 . 1 . . . A 55 GLN H . 19249 1 371 . 1 1 55 55 GLN HA H 1 4.362 0.020 . 1 . . . A 55 GLN HA . 19249 1 372 . 1 1 55 55 GLN HB2 H 1 2.015 0.020 . 1 . . . A 55 GLN HB2 . 19249 1 373 . 1 1 55 55 GLN HB3 H 1 2.015 0.020 . 1 . . . A 55 GLN HB3 . 19249 1 374 . 1 1 55 55 GLN HG2 H 1 2.375 0.020 . 1 . . . A 55 GLN HG2 . 19249 1 375 . 1 1 55 55 GLN HG3 H 1 2.375 0.020 . 1 . . . A 55 GLN HG3 . 19249 1 376 . 1 1 55 55 GLN N N 15 122.972 0.3 . 1 . . . A 55 GLN N . 19249 1 stop_ save_