data_16589 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16589 _Entry.Title ; peptide_ptha ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-10-28 _Entry.Accession_date 2009-10-28 _Entry.Last_release_date 2011-05-19 _Entry.Original_release_date 2011-05-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details '1.5 repeat peptide of the PthA protein' _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 'Jorge Luiz' Neves . . . 16589 2 'Mauricio Luis' Sforca . . . 16589 3 'Mario Tyago' Murakami . . . 16589 4 'Ana Carolina de Mattos' Zeri . . . 16589 5 'Celso Eduardo' Benedetti . . . 16589 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 . 'not applicable' 'Brazilian Sincrotron Light Laboratory' . 16589 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '1.5 repeat units' . 16589 Ptha . 16589 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16589 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 295 16589 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-05-19 2009-10-28 original author . 16589 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KQ5 'BMRB Entry Tracking System' 16589 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16589 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20848643 _Citation.Full_citation . _Citation.Title 'The repeat domain of the type III effector protein PthA shows a TPR-like structure and undergoes conformational changes upon DNA interaction.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 78 _Citation.Journal_issue 16 _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 3386 _Citation.Page_last 3395 _Citation.Year 2010 _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 'Mario Tyago' Murakami . . . 16589 1 2 'Mauricio Luis' Sforca . . . 16589 1 3 'Jorge Luiz' Neves . . . 16589 1 4 'Joice Helena' Paiva . . . 16589 1 5 'Mariane Noronha' Domingues . . . 16589 1 6 'Andre Luiz Araujo' Pereira . . . 16589 1 7 'Ana Carolina de Mattos' Zeri . . . 16589 1 8 'Celso Eduardo' Benedetti . . . 16589 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16589 _Assembly.ID 1 _Assembly.Name PthA _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 PthA 1 $entity A . yes native no no . . . 16589 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16589 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pthA _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 ; EQVVAIASNIGGKQALETVQ RLLPVLCQAHGLTPEQVVAI ASHDGGKQALE ; _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 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 2KQ5 . "Solution Nmr Structure Of A Section Of The Repeat Domain Of The Type Iii Effector Protein Ptha" . . . . . 100.00 51 100.00 100.00 5.99e-26 . . . . 16589 1 2 no GB KHL51201 . "hypothetical protein XEU66b_23620, partial [Xanthomonas euvesicatoria]" . . . . . 76.47 74 97.44 100.00 1.26e-16 . . . . 16589 1 3 no GB KHL60368 . "hypothetical protein XEU83M_22465, partial [Xanthomonas euvesicatoria]" . . . . . 80.39 73 97.56 97.56 1.46e-16 . . . . 16589 1 4 no GB KHL63085 . "hypothetical protein XEU83M_20550, partial [Xanthomonas euvesicatoria]" . . . . . 72.55 349 100.00 100.00 9.05e-15 . . . . 16589 1 5 no GB KOR38772 . "hypothetical protein ADT27_22390, partial [Xanthomonas oryzae]" . . . . . 68.63 205 97.14 97.14 7.92e-13 . . . . 16589 1 6 no GB KOR47463 . "hypothetical protein ADT27_08560, partial [Xanthomonas oryzae]" . . . . . 52.94 84 100.00 100.00 1.65e-07 . . . . 16589 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 . GLU . 16589 1 2 . GLN . 16589 1 3 . VAL . 16589 1 4 . VAL . 16589 1 5 . ALA . 16589 1 6 . ILE . 16589 1 7 . ALA . 16589 1 8 . SER . 16589 1 9 . ASN . 16589 1 10 . ILE . 16589 1 11 . GLY . 16589 1 12 . GLY . 16589 1 13 . LYS . 16589 1 14 . GLN . 16589 1 15 . ALA . 16589 1 16 . LEU . 16589 1 17 . GLU . 16589 1 18 . THR . 16589 1 19 . VAL . 16589 1 20 . GLN . 16589 1 21 . ARG . 16589 1 22 . LEU . 16589 1 23 . LEU . 16589 1 24 . PRO . 16589 1 25 . VAL . 16589 1 26 . LEU . 16589 1 27 . CYS . 16589 1 28 . GLN . 16589 1 29 . ALA . 16589 1 30 . HIS . 16589 1 31 . GLY . 16589 1 32 . LEU . 16589 1 33 . THR . 16589 1 34 . PRO . 16589 1 35 . GLU . 16589 1 36 . GLN . 16589 1 37 . VAL . 16589 1 38 . VAL . 16589 1 39 . ALA . 16589 1 40 . ILE . 16589 1 41 . ALA . 16589 1 42 . SER . 16589 1 43 . HIS . 16589 1 44 . ASP . 16589 1 45 . GLY . 16589 1 46 . GLY . 16589 1 47 . LYS . 16589 1 48 . GLN . 16589 1 49 . ALA . 16589 1 50 . LEU . 16589 1 51 . GLU . 16589 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 . GLU 1 1 16589 1 . GLN 2 2 16589 1 . VAL 3 3 16589 1 . VAL 4 4 16589 1 . ALA 5 5 16589 1 . ILE 6 6 16589 1 . ALA 7 7 16589 1 . SER 8 8 16589 1 . ASN 9 9 16589 1 . ILE 10 10 16589 1 . GLY 11 11 16589 1 . GLY 12 12 16589 1 . LYS 13 13 16589 1 . GLN 14 14 16589 1 . ALA 15 15 16589 1 . LEU 16 16 16589 1 . GLU 17 17 16589 1 . THR 18 18 16589 1 . VAL 19 19 16589 1 . GLN 20 20 16589 1 . ARG 21 21 16589 1 . LEU 22 22 16589 1 . LEU 23 23 16589 1 . PRO 24 24 16589 1 . VAL 25 25 16589 1 . LEU 26 26 16589 1 . CYS 27 27 16589 1 . GLN 28 28 16589 1 . ALA 29 29 16589 1 . HIS 30 30 16589 1 . GLY 31 31 16589 1 . LEU 32 32 16589 1 . THR 33 33 16589 1 . PRO 34 34 16589 1 . GLU 35 35 16589 1 . GLN 36 36 16589 1 . VAL 37 37 16589 1 . VAL 38 38 16589 1 . ALA 39 39 16589 1 . ILE 40 40 16589 1 . ALA 41 41 16589 1 . SER 42 42 16589 1 . HIS 43 43 16589 1 . ASP 44 44 16589 1 . GLY 45 45 16589 1 . GLY 46 46 16589 1 . LYS 47 47 16589 1 . GLN 48 48 16589 1 . ALA 49 49 16589 1 . LEU 50 50 16589 1 . GLU 51 51 16589 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 16589 _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 . 562 organism . 'Xanthomonas axonopodis pv citri' 'Xanthomonas axonopodis pv citri' . . Eubacteria . Xanthomonas citri 306 . . . . . . . . . . . . . . . . . . . . 16589 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 16589 _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 . 'obtained from a vendor' 'Xanthomonas axonopodis pv citri' . . . Xanthomonas citri 306 . . . . . . . . . . . . . . . . . . . . . . 16589 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16589 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 1.0 . . mM . . . . 16589 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16589 1 3 SDS 'natural abundance' . . . . . . 70 . . mM . . . . 16589 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16589 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16589 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16589 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 16589 _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 5 . pH 16589 1 pressure 1 . atm 16589 1 temperature 293 . K 16589 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16589 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16589 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16589 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16589 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16589 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16589 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 16589 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 16589 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 16589 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 16589 _Experiment_list.ID 1 _Experiment_list.Details collection 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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16589 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16589 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16589 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 16589 _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 hydrogen' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 16589 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 16589 _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-1H TOCSY' . . . 16589 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLN H H 1 8.787 . . 1 . . . . 2 GLN HN . 16589 1 2 . 1 1 2 2 GLN HA H 1 4.562 . . 1 . . . . 2 GLN HA . 16589 1 3 . 1 1 2 2 GLN HB2 H 1 2.050 . . 2 . . . . 2 GLN HB1 . 16589 1 4 . 1 1 2 2 GLN HB3 H 1 2.251 . . 2 . . . . 2 GLN HB2 . 16589 1 5 . 1 1 2 2 GLN HE21 H 1 6.830 . . 2 . . . . 2 GLN HE21 . 16589 1 6 . 1 1 2 2 GLN HE22 H 1 7.460 . . 2 . . . . 2 GLN HE22 . 16589 1 7 . 1 1 2 2 GLN HG2 H 1 2.420 . . 2 . . . . 2 GLN HG2 . 16589 1 8 . 1 1 3 3 VAL H H 1 8.266 . . 1 . . . . 3 VAL HN . 16589 1 9 . 1 1 3 3 VAL HA H 1 3.853 . . 1 . . . . 3 VAL HA . 16589 1 10 . 1 1 3 3 VAL HB H 1 2.030 . . 1 . . . . 3 VAL HB . 16589 1 11 . 1 1 3 3 VAL HG11 H 1 0.983 . . 2 . . . . 3 VAL HG11 . 16589 1 12 . 1 1 3 3 VAL HG12 H 1 0.983 . . 2 . . . . 3 VAL HG11 . 16589 1 13 . 1 1 3 3 VAL HG13 H 1 0.983 . . 2 . . . . 3 VAL HG11 . 16589 1 14 . 1 1 3 3 VAL HG21 H 1 1.083 . . 2 . . . . 3 VAL HG21 . 16589 1 15 . 1 1 3 3 VAL HG22 H 1 1.083 . . 2 . . . . 3 VAL HG21 . 16589 1 16 . 1 1 3 3 VAL HG23 H 1 1.083 . . 2 . . . . 3 VAL HG21 . 16589 1 17 . 1 1 4 4 VAL H H 1 7.962 . . 1 . . . . 4 VAL HN . 16589 1 18 . 1 1 4 4 VAL HA H 1 3.845 . . 1 . . . . 4 VAL HA . 16589 1 19 . 1 1 4 4 VAL HB H 1 2.134 . . 1 . . . . 4 VAL HB . 16589 1 20 . 1 1 4 4 VAL HG11 H 1 0.968 . . 2 . . . . 4 VAL HG11 . 16589 1 21 . 1 1 4 4 VAL HG12 H 1 0.968 . . 2 . . . . 4 VAL HG11 . 16589 1 22 . 1 1 4 4 VAL HG13 H 1 0.968 . . 2 . . . . 4 VAL HG11 . 16589 1 23 . 1 1 4 4 VAL HG21 H 1 1.065 . . 2 . . . . 4 VAL HG21 . 16589 1 24 . 1 1 4 4 VAL HG22 H 1 1.065 . . 2 . . . . 4 VAL HG21 . 16589 1 25 . 1 1 4 4 VAL HG23 H 1 1.065 . . 2 . . . . 4 VAL HG21 . 16589 1 26 . 1 1 5 5 ALA H H 1 7.829 . . 1 . . . . 5 ALA HN . 16589 1 27 . 1 1 5 5 ALA HA H 1 4.221 . . 1 . . . . 5 ALA HA . 16589 1 28 . 1 1 5 5 ALA HB1 H 1 1.463 . . 1 . . . . 5 ALA HB1 . 16589 1 29 . 1 1 5 5 ALA HB2 H 1 1.463 . . 1 . . . . 5 ALA HB1 . 16589 1 30 . 1 1 5 5 ALA HB3 H 1 1.463 . . 1 . . . . 5 ALA HB1 . 16589 1 31 . 1 1 6 6 ILE H H 1 7.863 . . 1 . . . . 6 ILE HN . 16589 1 32 . 1 1 6 6 ILE HA H 1 4.127 . . 1 . . . . 6 ILE HA . 16589 1 33 . 1 1 6 6 ILE HB H 1 1.936 . . 1 . . . . 6 ILE HB . 16589 1 34 . 1 1 6 6 ILE HD11 H 1 0.980 . . 1 . . . . 6 ILE HD11 . 16589 1 35 . 1 1 6 6 ILE HD12 H 1 0.980 . . 1 . . . . 6 ILE HD11 . 16589 1 36 . 1 1 6 6 ILE HD13 H 1 0.980 . . 1 . . . . 6 ILE HD11 . 16589 1 37 . 1 1 6 6 ILE HG12 H 1 1.181 . . 1 . . . . 6 ILE HG12 . 16589 1 38 . 1 1 7 7 ALA H H 1 8.221 . . 1 . . . . 7 ALA HN . 16589 1 39 . 1 1 7 7 ALA HA H 1 4.118 . . 1 . . . . 7 ALA HA . 16589 1 40 . 1 1 7 7 ALA HB1 H 1 1.469 . . 1 . . . . 7 ALA HB1 . 16589 1 41 . 1 1 7 7 ALA HB2 H 1 1.469 . . 1 . . . . 7 ALA HB1 . 16589 1 42 . 1 1 7 7 ALA HB3 H 1 1.469 . . 1 . . . . 7 ALA HB1 . 16589 1 43 . 1 1 8 8 SER H H 1 8.167 . . 1 . . . . 8 SER HN . 16589 1 44 . 1 1 8 8 SER HA H 1 4.288 . . 1 . . . . 8 SER HA . 16589 1 45 . 1 1 8 8 SER HB2 H 1 3.927 . . 2 . . . . 8 SER HB1 . 16589 1 46 . 1 1 8 8 SER HB3 H 1 3.975 . . 2 . . . . 8 SER HB2 . 16589 1 47 . 1 1 9 9 ASN H H 1 7.974 . . 1 . . . . 9 ASN HN . 16589 1 48 . 1 1 9 9 ASN HA H 1 4.761 . . 1 . . . . 9 ASN HA . 16589 1 49 . 1 1 9 9 ASN HB2 H 1 2.840 . . 2 . . . . 9 ASN HB1 . 16589 1 50 . 1 1 9 9 ASN HB3 H 1 2.940 . . 2 . . . . 9 ASN HB2 . 16589 1 51 . 1 1 9 9 ASN HD21 H 1 7.610 . . 2 . . . . 9 ASN HD21 . 16589 1 52 . 1 1 9 9 ASN HD22 H 1 6.920 . . 2 . . . . 9 ASN HD22 . 16589 1 53 . 1 1 10 10 ILE H H 1 7.703 . . 1 . . . . 10 ILE HN . 16589 1 54 . 1 1 10 10 ILE HA H 1 4.170 . . 1 . . . . 10 ILE HA . 16589 1 55 . 1 1 10 10 ILE HB H 1 1.983 . . 1 . . . . 10 ILE HB . 16589 1 56 . 1 1 10 10 ILE HD11 H 1 0.980 . . 1 . . . . 10 ILE HD11 . 16589 1 57 . 1 1 10 10 ILE HD12 H 1 0.980 . . 1 . . . . 10 ILE HD11 . 16589 1 58 . 1 1 10 10 ILE HD13 H 1 0.980 . . 1 . . . . 10 ILE HD11 . 16589 1 59 . 1 1 10 10 ILE HG12 H 1 1.295 . . 1 . . . . 10 ILE HG12 . 16589 1 60 . 1 1 10 10 ILE HG21 H 1 0.880 . . 1 . . . . 10 ILE HG21 . 16589 1 61 . 1 1 10 10 ILE HG22 H 1 0.880 . . 1 . . . . 10 ILE HG21 . 16589 1 62 . 1 1 10 10 ILE HG23 H 1 0.880 . . 1 . . . . 10 ILE HG21 . 16589 1 63 . 1 1 11 11 GLY H H 1 8.349 . . 1 . . . . 11 GLY HN . 16589 1 64 . 1 1 11 11 GLY HA2 H 1 3.870 . . 2 . . . . 11 GLY HA1 . 16589 1 65 . 1 1 12 12 GLY H H 1 8.360 . . 1 . . . . 12 GLY HN . 16589 1 66 . 1 1 12 12 GLY HA2 H 1 3.944 . . 2 . . . . 12 GLY HA1 . 16589 1 67 . 1 1 13 13 LYS H H 1 8.163 . . 1 . . . . 13 LYS HN . 16589 1 68 . 1 1 13 13 LYS HA H 1 4.141 . . 1 . . . . 13 LYS HA . 16589 1 69 . 1 1 13 13 LYS HB2 H 1 1.861 . . 2 . . . . 13 LYS HB2 . 16589 1 70 . 1 1 13 13 LYS HD2 H 1 1.711 . . 2 . . . . 13 LYS HD2 . 16589 1 71 . 1 1 13 13 LYS HE2 H 1 3.000 . . 2 . . . . 13 LYS HE2 . 16589 1 72 . 1 1 13 13 LYS HG2 H 1 1.461 . . 2 . . . . 13 LYS HG2 . 16589 1 73 . 1 1 13 13 LYS HZ1 H 1 7.500 . . 1 . . . . 13 LYS HZ1 . 16589 1 74 . 1 1 13 13 LYS HZ2 H 1 7.500 . . 1 . . . . 13 LYS HZ1 . 16589 1 75 . 1 1 13 13 LYS HZ3 H 1 7.500 . . 1 . . . . 13 LYS HZ1 . 16589 1 76 . 1 1 14 14 GLN H H 1 7.984 . . 1 . . . . 14 GLN HN . 16589 1 77 . 1 1 14 14 GLN HA H 1 4.096 . . 1 . . . . 14 GLN HA . 16589 1 78 . 1 1 14 14 GLN HB2 H 1 2.120 . . 2 . . . . 14 GLN HB1 . 16589 1 79 . 1 1 15 15 ALA H H 1 7.977 . . 1 . . . . 15 ALA HN . 16589 1 80 . 1 1 15 15 ALA HA H 1 4.264 . . 1 . . . . 15 ALA HA . 16589 1 81 . 1 1 15 15 ALA HB1 H 1 1.422 . . 1 . . . . 15 ALA HB1 . 16589 1 82 . 1 1 15 15 ALA HB2 H 1 1.422 . . 1 . . . . 15 ALA HB1 . 16589 1 83 . 1 1 15 15 ALA HB3 H 1 1.422 . . 1 . . . . 15 ALA HB1 . 16589 1 84 . 1 1 16 16 LEU H H 1 8.093 . . 1 . . . . 16 LEU HN . 16589 1 85 . 1 1 16 16 LEU HA H 1 4.239 . . 1 . . . . 16 LEU HA . 16589 1 86 . 1 1 16 16 LEU HB2 H 1 1.860 . . 2 . . . . 16 LEU HB2 . 16589 1 87 . 1 1 16 16 LEU HD11 H 1 0.938 . . 2 . . . . 16 LEU HD11 . 16589 1 88 . 1 1 16 16 LEU HD12 H 1 0.938 . . 2 . . . . 16 LEU HD11 . 16589 1 89 . 1 1 16 16 LEU HD13 H 1 0.938 . . 2 . . . . 16 LEU HD11 . 16589 1 90 . 1 1 16 16 LEU HD21 H 1 1.006 . . 2 . . . . 16 LEU HD21 . 16589 1 91 . 1 1 16 16 LEU HD22 H 1 1.006 . . 2 . . . . 16 LEU HD21 . 16589 1 92 . 1 1 16 16 LEU HD23 H 1 1.006 . . 2 . . . . 16 LEU HD21 . 16589 1 93 . 1 1 16 16 LEU HG H 1 1.860 . . 1 . . . . 16 LEU HG . 16589 1 94 . 1 1 17 17 GLU H H 1 8.233 . . 1 . . . . 17 GLU HN . 16589 1 95 . 1 1 17 17 GLU HA H 1 4.178 . . 1 . . . . 17 GLU HA . 16589 1 96 . 1 1 17 17 GLU HB2 H 1 2.068 . . 2 . . . . 17 GLU HB1 . 16589 1 97 . 1 1 17 17 GLU HB3 H 1 2.126 . . 2 . . . . 17 GLU HB2 . 16589 1 98 . 1 1 17 17 GLU HG2 H 1 2.389 . . 2 . . . . 17 GLU HG2 . 16589 1 99 . 1 1 18 18 THR H H 1 8.031 . . 1 . . . . 18 THR HN . 16589 1 100 . 1 1 18 18 THR HA H 1 4.283 . . 1 . . . . 18 THR HA . 16589 1 101 . 1 1 18 18 THR HB H 1 4.255 . . 1 . . . . 18 THR HB . 16589 1 102 . 1 1 18 18 THR HG21 H 1 1.424 . . 1 . . . . 18 THR HG21 . 16589 1 103 . 1 1 18 18 THR HG22 H 1 1.424 . . 1 . . . . 18 THR HG21 . 16589 1 104 . 1 1 18 18 THR HG23 H 1 1.424 . . 1 . . . . 18 THR HG21 . 16589 1 105 . 1 1 19 19 VAL H H 1 7.959 . . 1 . . . . 19 VAL HN . 16589 1 106 . 1 1 19 19 VAL HA H 1 3.783 . . 1 . . . . 19 VAL HA . 16589 1 107 . 1 1 19 19 VAL HB H 1 1.985 . . 1 . . . . 19 VAL HB . 16589 1 108 . 1 1 19 19 VAL HG11 H 1 0.967 . . 2 . . . . 19 VAL HG11 . 16589 1 109 . 1 1 19 19 VAL HG12 H 1 0.967 . . 2 . . . . 19 VAL HG11 . 16589 1 110 . 1 1 19 19 VAL HG13 H 1 0.967 . . 2 . . . . 19 VAL HG11 . 16589 1 111 . 1 1 19 19 VAL HG21 H 1 1.011 . . 2 . . . . 19 VAL HG21 . 16589 1 112 . 1 1 19 19 VAL HG22 H 1 1.011 . . 2 . . . . 19 VAL HG21 . 16589 1 113 . 1 1 19 19 VAL HG23 H 1 1.011 . . 2 . . . . 19 VAL HG21 . 16589 1 114 . 1 1 20 20 GLN H H 1 8.268 . . 1 . . . . 20 GLN HN . 16589 1 115 . 1 1 20 20 GLN HA H 1 3.958 . . 1 . . . . 20 GLN HA . 16589 1 116 . 1 1 20 20 GLN HB2 H 1 2.210 . . 2 . . . . 20 GLN HB2 . 16589 1 117 . 1 1 20 20 GLN HG2 H 1 2.388 . . 2 . . . . 20 GLN HG2 . 16589 1 118 . 1 1 21 21 ARG H H 1 7.691 . . 1 . . . . 21 ARG HN . 16589 1 119 . 1 1 21 21 ARG HA H 1 4.226 . . 1 . . . . 21 ARG HA . 16589 1 120 . 1 1 21 21 ARG HB2 H 1 1.797 . . 2 . . . . 21 ARG HB1 . 16589 1 121 . 1 1 21 21 ARG HB3 H 1 1.985 . . 2 . . . . 21 ARG HB2 . 16589 1 122 . 1 1 21 21 ARG HD2 H 1 3.330 . . 2 . . . . 21 ARG HD1 . 16589 1 123 . 1 1 21 21 ARG HD3 H 1 3.237 . . 2 . . . . 21 ARG HD2 . 16589 1 124 . 1 1 21 21 ARG HE H 1 7.328 . . 1 . . . . 21 ARG HE . 16589 1 125 . 1 1 21 21 ARG HG2 H 1 1.692 . . 2 . . . . 21 ARG HG2 . 16589 1 126 . 1 1 22 22 LEU H H 1 7.890 . . 1 . . . . 22 LEU HN . 16589 1 127 . 1 1 22 22 LEU HA H 1 4.664 . . 1 . . . . 22 LEU HA . 16589 1 128 . 1 1 22 22 LEU HB2 H 1 1.952 . . 2 . . . . 22 LEU HB1 . 16589 1 129 . 1 1 22 22 LEU HB3 H 1 1.967 . . 2 . . . . 22 LEU HB2 . 16589 1 130 . 1 1 22 22 LEU HG H 1 1.520 . . 1 . . . . 22 LEU HG . 16589 1 131 . 1 1 23 23 LEU H H 1 7.800 . . 1 . . . . 23 LEU HN . 16589 1 132 . 1 1 23 23 LEU HA H 1 4.738 . . 1 . . . . 23 LEU HA . 16589 1 133 . 1 1 23 23 LEU HB2 H 1 1.740 . . 2 . . . . 23 LEU HB1 . 16589 1 134 . 1 1 23 23 LEU HB3 H 1 1.630 . . 2 . . . . 23 LEU HB2 . 16589 1 135 . 1 1 23 23 LEU HD11 H 1 0.886 . . 2 . . . . 23 LEU HD11 . 16589 1 136 . 1 1 23 23 LEU HD12 H 1 0.886 . . 2 . . . . 23 LEU HD11 . 16589 1 137 . 1 1 23 23 LEU HD13 H 1 0.886 . . 2 . . . . 23 LEU HD11 . 16589 1 138 . 1 1 23 23 LEU HD21 H 1 0.945 . . 2 . . . . 23 LEU HD21 . 16589 1 139 . 1 1 23 23 LEU HD22 H 1 0.945 . . 2 . . . . 23 LEU HD21 . 16589 1 140 . 1 1 23 23 LEU HD23 H 1 0.945 . . 2 . . . . 23 LEU HD21 . 16589 1 141 . 1 1 23 23 LEU HG H 1 1.470 . . 1 . . . . 23 LEU HG . 16589 1 142 . 1 1 24 24 PRO HA H 1 3.960 . . 1 . . . . 24 PRO HA . 16589 1 143 . 1 1 24 24 PRO HB2 H 1 2.305 . . 2 . . . . 24 PRO HB2 . 16589 1 144 . 1 1 24 24 PRO HD2 H 1 3.589 . . 2 . . . . 24 PRO HD1 . 16589 1 145 . 1 1 24 24 PRO HD3 H 1 3.698 . . 2 . . . . 24 PRO HD2 . 16589 1 146 . 1 1 24 24 PRO HG2 H 1 2.141 . . 2 . . . . 24 PRO HG2 . 16589 1 147 . 1 1 25 25 VAL H H 1 7.109 . . 1 . . . . 25 VAL HN . 16589 1 148 . 1 1 25 25 VAL HA H 1 3.826 . . 1 . . . . 25 VAL HA . 16589 1 149 . 1 1 25 25 VAL HB H 1 2.354 . . 1 . . . . 25 VAL HB . 16589 1 150 . 1 1 25 25 VAL HG11 H 1 1.015 . . 2 . . . . 25 VAL HG11 . 16589 1 151 . 1 1 25 25 VAL HG12 H 1 1.015 . . 2 . . . . 25 VAL HG11 . 16589 1 152 . 1 1 25 25 VAL HG13 H 1 1.015 . . 2 . . . . 25 VAL HG11 . 16589 1 153 . 1 1 25 25 VAL HG21 H 1 1.130 . . 2 . . . . 25 VAL HG21 . 16589 1 154 . 1 1 25 25 VAL HG22 H 1 1.130 . . 2 . . . . 25 VAL HG21 . 16589 1 155 . 1 1 25 25 VAL HG23 H 1 1.130 . . 2 . . . . 25 VAL HG21 . 16589 1 156 . 1 1 26 26 LEU H H 1 8.059 . . 1 . . . . 26 LEU HN . 16589 1 157 . 1 1 26 26 LEU HA H 1 4.208 . . 1 . . . . 26 LEU HA . 16589 1 158 . 1 1 26 26 LEU HB2 H 1 1.700 . . 2 . . . . 26 LEU HB2 . 16589 1 159 . 1 1 26 26 LEU HD11 H 1 0.962 . . 2 . . . . 26 LEU HD11 . 16589 1 160 . 1 1 26 26 LEU HD12 H 1 0.962 . . 2 . . . . 26 LEU HD11 . 16589 1 161 . 1 1 26 26 LEU HD13 H 1 0.962 . . 2 . . . . 26 LEU HD11 . 16589 1 162 . 1 1 26 26 LEU HD21 H 1 0.930 . . 2 . . . . 26 LEU HD21 . 16589 1 163 . 1 1 26 26 LEU HD22 H 1 0.930 . . 2 . . . . 26 LEU HD21 . 16589 1 164 . 1 1 26 26 LEU HD23 H 1 0.930 . . 2 . . . . 26 LEU HD21 . 16589 1 165 . 1 1 26 26 LEU HG H 1 1.609 . . 1 . . . . 26 LEU HG . 16589 1 166 . 1 1 27 27 CYS H H 1 7.830 . . 1 . . . . 27 CYS HN . 16589 1 167 . 1 1 27 27 CYS HA H 1 4.390 . . 1 . . . . 27 CYS HA . 16589 1 168 . 1 1 27 27 CYS HB2 H 1 3.235 . . 2 . . . . 27 CYS HB1 . 16589 1 169 . 1 1 27 27 CYS HB3 H 1 3.350 . . 2 . . . . 27 CYS HB2 . 16589 1 170 . 1 1 28 28 GLN H H 1 8.066 . . 1 . . . . 28 GLN HN . 16589 1 171 . 1 1 28 28 GLN HA H 1 4.297 . . 1 . . . . 28 GLN HA . 16589 1 172 . 1 1 28 28 GLN HB2 H 1 2.140 . . 2 . . . . 28 GLN HB2 . 16589 1 173 . 1 1 28 28 GLN HE21 H 1 6.828 . . 2 . . . . 28 GLN HE21 . 16589 1 174 . 1 1 28 28 GLN HE22 H 1 7.523 . . 2 . . . . 28 GLN HE22 . 16589 1 175 . 1 1 28 28 GLN HG2 H 1 2.405 . . 2 . . . . 28 GLN HG2 . 16589 1 176 . 1 1 29 29 ALA H H 1 8.042 . . 1 . . . . 29 ALA HN . 16589 1 177 . 1 1 29 29 ALA HA H 1 4.193 . . 1 . . . . 29 ALA HA . 16589 1 178 . 1 1 29 29 ALA HB1 H 1 1.435 . . 1 . . . . 29 ALA HB1 . 16589 1 179 . 1 1 29 29 ALA HB2 H 1 1.435 . . 1 . . . . 29 ALA HB1 . 16589 1 180 . 1 1 29 29 ALA HB3 H 1 1.435 . . 1 . . . . 29 ALA HB1 . 16589 1 181 . 1 1 30 30 HIS H H 1 7.784 . . 1 . . . . 30 HIS HN . 16589 1 182 . 1 1 30 30 HIS HA H 1 4.660 . . 1 . . . . 30 HIS HA . 16589 1 183 . 1 1 30 30 HIS HB2 H 1 3.056 . . 2 . . . . 30 HIS HB1 . 16589 1 184 . 1 1 30 30 HIS HB3 H 1 3.503 . . 2 . . . . 30 HIS HB2 . 16589 1 185 . 1 1 30 30 HIS HD2 H 1 7.549 . . 1 . . . . 30 HIS HD2 . 16589 1 186 . 1 1 30 30 HIS HE2 H 1 8.762 . . 1 . . . . 30 HIS HE2 . 16589 1 187 . 1 1 31 31 GLY H H 1 7.919 . . 1 . . . . 31 GLY HN . 16589 1 188 . 1 1 31 31 GLY HA2 H 1 4.121 . . 2 . . . . 31 GLY HA1 . 16589 1 189 . 1 1 32 32 LEU H H 1 7.861 . . 1 . . . . 32 LEU HN . 16589 1 190 . 1 1 32 32 LEU HA H 1 4.589 . . 1 . . . . 32 LEU HA . 16589 1 191 . 1 1 33 33 THR H H 1 7.871 . . 1 . . . . 33 THR HN . 16589 1 192 . 1 1 33 33 THR HA H 1 4.381 . . 1 . . . . 33 THR HA . 16589 1 193 . 1 1 33 33 THR HB H 1 4.334 . . 1 . . . . 33 THR HB . 16589 1 194 . 1 1 33 33 THR HG21 H 1 1.248 . . 1 . . . . 33 THR HG21 . 16589 1 195 . 1 1 33 33 THR HG22 H 1 1.248 . . 1 . . . . 33 THR HG21 . 16589 1 196 . 1 1 33 33 THR HG23 H 1 1.248 . . 1 . . . . 33 THR HG21 . 16589 1 197 . 1 1 34 34 PRO HA H 1 3.760 . . 1 . . . . 34 PRO HA . 16589 1 198 . 1 1 34 34 PRO HB2 H 1 2.350 . . 2 . . . . 34 PRO HB2 . 16589 1 199 . 1 1 34 34 PRO HD2 H 1 3.535 . . 2 . . . . 34 PRO HD1 . 16589 1 200 . 1 1 34 34 PRO HD3 H 1 3.631 . . 2 . . . . 34 PRO HD2 . 16589 1 201 . 1 1 34 34 PRO HG2 H 1 2.179 . . 2 . . . . 34 PRO HG2 . 16589 1 202 . 1 1 35 35 GLU H H 1 8.233 . . 1 . . . . 35 GLU HN . 16589 1 203 . 1 1 35 35 GLU HA H 1 4.211 . . 1 . . . . 35 GLU HA . 16589 1 204 . 1 1 35 35 GLU HB2 H 1 2.067 . . 2 . . . . 35 GLU HB1 . 16589 1 205 . 1 1 35 35 GLU HB3 H 1 2.126 . . 2 . . . . 35 GLU HB2 . 16589 1 206 . 1 1 35 35 GLU HG2 H 1 2.391 . . 2 . . . . 35 GLU HG2 . 16589 1 207 . 1 1 36 36 GLN H H 1 8.761 . . 1 . . . . 36 GLN HN . 16589 1 208 . 1 1 36 36 GLN HA H 1 4.540 . . 1 . . . . 36 GLN HA . 16589 1 209 . 1 1 36 36 GLN HB2 H 1 2.016 . . 2 . . . . 36 GLN HB1 . 16589 1 210 . 1 1 36 36 GLN HB3 H 1 2.185 . . 2 . . . . 36 GLN HB2 . 16589 1 211 . 1 1 36 36 GLN HG2 H 1 2.373 . . 2 . . . . 36 GLN HG2 . 16589 1 212 . 1 1 37 37 VAL H H 1 8.275 . . 1 . . . . 37 VAL HN . 16589 1 213 . 1 1 37 37 VAL HA H 1 3.800 . . 1 . . . . 37 VAL HA . 16589 1 214 . 1 1 37 37 VAL HB H 1 2.210 . . 1 . . . . 37 VAL HB . 16589 1 215 . 1 1 37 37 VAL HG11 H 1 1.081 . . 2 . . . . 37 VAL HG11 . 16589 1 216 . 1 1 37 37 VAL HG12 H 1 1.081 . . 2 . . . . 37 VAL HG11 . 16589 1 217 . 1 1 37 37 VAL HG13 H 1 1.081 . . 2 . . . . 37 VAL HG11 . 16589 1 218 . 1 1 37 37 VAL HG21 H 1 0.986 . . 2 . . . . 37 VAL HG21 . 16589 1 219 . 1 1 37 37 VAL HG22 H 1 0.986 . . 2 . . . . 37 VAL HG21 . 16589 1 220 . 1 1 37 37 VAL HG23 H 1 0.986 . . 2 . . . . 37 VAL HG21 . 16589 1 221 . 1 1 38 38 VAL H H 1 7.888 . . 1 . . . . 38 VAL HN . 16589 1 222 . 1 1 38 38 VAL HA H 1 3.928 . . 1 . . . . 38 VAL HA . 16589 1 223 . 1 1 38 38 VAL HG11 H 1 0.891 . . 2 . . . . 38 VAL HG11 . 16589 1 224 . 1 1 38 38 VAL HG12 H 1 0.891 . . 2 . . . . 38 VAL HG11 . 16589 1 225 . 1 1 38 38 VAL HG13 H 1 0.891 . . 2 . . . . 38 VAL HG11 . 16589 1 226 . 1 1 38 38 VAL HG21 H 1 0.948 . . 2 . . . . 38 VAL HG21 . 16589 1 227 . 1 1 38 38 VAL HG22 H 1 0.948 . . 2 . . . . 38 VAL HG21 . 16589 1 228 . 1 1 38 38 VAL HG23 H 1 0.948 . . 2 . . . . 38 VAL HG21 . 16589 1 229 . 1 1 39 39 ALA H H 1 8.019 . . 1 . . . . 39 ALA HN . 16589 1 230 . 1 1 39 39 ALA HA H 1 4.234 . . 1 . . . . 39 ALA HA . 16589 1 231 . 1 1 39 39 ALA HB1 H 1 1.423 . . 1 . . . . 39 ALA HB1 . 16589 1 232 . 1 1 39 39 ALA HB2 H 1 1.423 . . 1 . . . . 39 ALA HB1 . 16589 1 233 . 1 1 39 39 ALA HB3 H 1 1.423 . . 1 . . . . 39 ALA HB1 . 16589 1 234 . 1 1 40 40 ILE H H 1 7.861 . . 1 . . . . 40 ILE HN . 16589 1 235 . 1 1 40 40 ILE HA H 1 4.133 . . 1 . . . . 40 ILE HA . 16589 1 236 . 1 1 40 40 ILE HB H 1 1.733 . . 1 . . . . 40 ILE HB . 16589 1 237 . 1 1 40 40 ILE HD11 H 1 0.892 . . 1 . . . . 40 ILE HD11 . 16589 1 238 . 1 1 40 40 ILE HD12 H 1 0.892 . . 1 . . . . 40 ILE HD11 . 16589 1 239 . 1 1 40 40 ILE HD13 H 1 0.892 . . 1 . . . . 40 ILE HD11 . 16589 1 240 . 1 1 40 40 ILE HG12 H 1 1.132 . . 1 . . . . 40 ILE HG11 . 16589 1 241 . 1 1 40 40 ILE HG13 H 1 1.632 . . 1 . . . . 40 ILE HG12 . 16589 1 242 . 1 1 40 40 ILE HG21 H 1 0.945 . . 1 . . . . 40 ILE HG21 . 16589 1 243 . 1 1 40 40 ILE HG22 H 1 0.945 . . 1 . . . . 40 ILE HG21 . 16589 1 244 . 1 1 40 40 ILE HG23 H 1 0.945 . . 1 . . . . 40 ILE HG21 . 16589 1 245 . 1 1 41 41 ALA H H 1 8.221 . . 1 . . . . 41 ALA HN . 16589 1 246 . 1 1 41 41 ALA HA H 1 4.118 . . 1 . . . . 41 ALA HA . 16589 1 247 . 1 1 41 41 ALA HB1 H 1 1.469 . . 1 . . . . 41 ALA HB1 . 16589 1 248 . 1 1 41 41 ALA HB2 H 1 1.469 . . 1 . . . . 41 ALA HB1 . 16589 1 249 . 1 1 41 41 ALA HB3 H 1 1.469 . . 1 . . . . 41 ALA HB1 . 16589 1 250 . 1 1 42 42 SER H H 1 8.542 . . 1 . . . . 42 SER HN . 16589 1 251 . 1 1 42 42 SER HA H 1 4.351 . . 1 . . . . 42 SER HA . 16589 1 252 . 1 1 42 42 SER HB2 H 1 3.866 . . 2 . . . . 42 SER HB1 . 16589 1 253 . 1 1 42 42 SER HB3 H 1 3.894 . . 2 . . . . 42 SER HB2 . 16589 1 254 . 1 1 43 43 HIS H H 1 8.021 . . 1 . . . . 43 HIS HN . 16589 1 255 . 1 1 43 43 HIS HA H 1 4.658 . . 1 . . . . 43 HIS HA . 16589 1 256 . 1 1 43 43 HIS HB2 H 1 3.314 . . 2 . . . . 43 HIS HB1 . 16589 1 257 . 1 1 43 43 HIS HB3 H 1 3.444 . . 2 . . . . 43 HIS HB2 . 16589 1 258 . 1 1 43 43 HIS HD2 H 1 7.439 . . 1 . . . . 43 HIS HD2 . 16589 1 259 . 1 1 43 43 HIS HE2 H 1 8.649 . . 1 . . . . 43 HIS HE2 . 16589 1 260 . 1 1 44 44 ASP H H 1 8.305 . . 1 . . . . 44 ASP HN . 16589 1 261 . 1 1 44 44 ASP HA H 1 4.759 . . 1 . . . . 44 ASP HA . 16589 1 262 . 1 1 44 44 ASP HB2 H 1 2.932 . . 2 . . . . 44 ASP HB1 . 16589 1 263 . 1 1 44 44 ASP HB3 H 1 3.007 . . 2 . . . . 44 ASP HB2 . 16589 1 264 . 1 1 45 45 GLY H H 1 8.266 . . 1 . . . . 45 GLY HN . 16589 1 265 . 1 1 45 45 GLY HA2 H 1 3.857 . . 2 . . . . 45 GLY HA1 . 16589 1 266 . 1 1 46 46 GLY H H 1 8.244 . . 1 . . . . 46 GLY HN . 16589 1 267 . 1 1 46 46 GLY HA2 H 1 3.975 . . 2 . . . . 46 GLY HA1 . 16589 1 268 . 1 1 47 47 LYS H H 1 8.166 . . 1 . . . . 47 LYS HN . 16589 1 269 . 1 1 47 47 LYS HA H 1 4.150 . . 1 . . . . 47 LYS HA . 16589 1 270 . 1 1 47 47 LYS HB2 H 1 1.861 . . 2 . . . . 47 LYS HB2 . 16589 1 271 . 1 1 47 47 LYS HD2 H 1 1.791 . . 2 . . . . 47 LYS HD2 . 16589 1 272 . 1 1 47 47 LYS HE2 H 1 3.000 . . 2 . . . . 47 LYS HE2 . 16589 1 273 . 1 1 47 47 LYS HG2 H 1 1.461 . . 2 . . . . 47 LYS HG2 . 16589 1 274 . 1 1 47 47 LYS HZ1 H 1 7.500 . . 1 . . . . 47 LYS HZ1 . 16589 1 275 . 1 1 47 47 LYS HZ2 H 1 7.500 . . 1 . . . . 47 LYS HZ1 . 16589 1 276 . 1 1 47 47 LYS HZ3 H 1 7.500 . . 1 . . . . 47 LYS HZ1 . 16589 1 277 . 1 1 48 48 GLN H H 1 8.311 . . 1 . . . . 48 GLN HN . 16589 1 278 . 1 1 48 48 GLN HA H 1 4.146 . . 1 . . . . 48 GLN HA . 16589 1 279 . 1 1 49 49 ALA H H 1 7.930 . . 1 . . . . 49 ALA HN . 16589 1 280 . 1 1 49 49 ALA HA H 1 4.265 . . 1 . . . . 49 ALA HA . 16589 1 281 . 1 1 49 49 ALA HB1 H 1 1.440 . . 1 . . . . 49 ALA HB1 . 16589 1 282 . 1 1 49 49 ALA HB2 H 1 1.440 . . 1 . . . . 49 ALA HB1 . 16589 1 283 . 1 1 49 49 ALA HB3 H 1 1.440 . . 1 . . . . 49 ALA HB1 . 16589 1 284 . 1 1 50 50 LEU H H 1 7.810 . . 1 . . . . 50 LEU HN . 16589 1 285 . 1 1 50 50 LEU HA H 1 4.324 . . 1 . . . . 50 LEU HA . 16589 1 286 . 1 1 50 50 LEU HB2 H 1 1.734 . . 2 . . . . 50 LEU HB2 . 16589 1 287 . 1 1 50 50 LEU HD11 H 1 0.942 . . 2 . . . . 50 LEU HD11 . 16589 1 288 . 1 1 50 50 LEU HD12 H 1 0.942 . . 2 . . . . 50 LEU HD11 . 16589 1 289 . 1 1 50 50 LEU HD13 H 1 0.942 . . 2 . . . . 50 LEU HD11 . 16589 1 290 . 1 1 50 50 LEU HD21 H 1 0.887 . . 2 . . . . 50 LEU HD21 . 16589 1 291 . 1 1 50 50 LEU HD22 H 1 0.887 . . 2 . . . . 50 LEU HD21 . 16589 1 292 . 1 1 50 50 LEU HD23 H 1 0.887 . . 2 . . . . 50 LEU HD21 . 16589 1 293 . 1 1 50 50 LEU HG H 1 1.631 . . 1 . . . . 50 LEU HG . 16589 1 294 . 1 1 51 51 GLU H H 1 7.871 . . 1 . . . . 51 GLU HN . 16589 1 295 . 1 1 51 51 GLU HA H 1 4.350 . . 1 . . . . 51 GLU HA . 16589 1 stop_ save_