data_17433 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17433 _Entry.Title ; Structure of the Integrin beta3(A711P,K716A) Transmembrane Segment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-01-27 _Entry.Accession_date 2011-01-27 _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 Thomas Schmidt . . . 17433 2 Tobias Ulmer . S. . 17433 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' . 17433 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID integrin . 17433 'transmembrane segment' . 17433 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17433 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 118 17433 '15N chemical shifts' 38 17433 '1H chemical shifts' 38 17433 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 . . 2012-08-21 2011-01-27 update BMRB 'update entry citation' 17433 1 . . 2011-12-20 2011-01-27 original author 'original release' 17433 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L91 'BMRB Entry Tracking System' 17433 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17433 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22178926 _Citation.Full_citation . _Citation.Title 'Basic amino-acid side chains regulate transmembrane integrin signalling.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full Nature _Citation.Journal_volume 481 _Citation.Journal_issue 7380 _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 209 _Citation.Page_last 213 _Citation.Year 2012 _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 Chungho Kim . . . 17433 1 2 Thomas Schmidt . . . 17433 1 3 Eun-Gyung Cho . . . 17433 1 4 Feng Ye . . . 17433 1 5 Tobias Ulmer . S. . 17433 1 6 Mark Ginsberg . H. . 17433 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17433 _Assembly.ID 1 _Assembly.Name 'Integrin beta3' _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 Integrin_beta3 1 $Integrin_beta3 A . yes native no no . . . 17433 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Integrin_beta3 _Entity.Sf_category entity _Entity.Sf_framecode Integrin_beta3 _Entity.Entry_ID 17433 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Integrin_beta3 _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 ; PESPKGPDILVVLLSVMGAI LLIGLAPLLIWALLITIHDR KEF ; _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 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4680.770 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2L91 . "Structure Of The Integrin Beta3 (A711p,K716a) Transmembrane Segment" . . . . . 100.00 43 100.00 100.00 2.20e-19 . . . . 17433 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 1 685 PRO . 17433 1 2 686 GLU . 17433 1 3 687 SER . 17433 1 4 688 PRO . 17433 1 5 689 LYS . 17433 1 6 690 GLY . 17433 1 7 691 PRO . 17433 1 8 692 ASP . 17433 1 9 693 ILE . 17433 1 10 694 LEU . 17433 1 11 695 VAL . 17433 1 12 696 VAL . 17433 1 13 697 LEU . 17433 1 14 698 LEU . 17433 1 15 699 SER . 17433 1 16 700 VAL . 17433 1 17 701 MET . 17433 1 18 702 GLY . 17433 1 19 703 ALA . 17433 1 20 704 ILE . 17433 1 21 705 LEU . 17433 1 22 706 LEU . 17433 1 23 707 ILE . 17433 1 24 708 GLY . 17433 1 25 709 LEU . 17433 1 26 710 ALA . 17433 1 27 711 PRO . 17433 1 28 712 LEU . 17433 1 29 713 LEU . 17433 1 30 714 ILE . 17433 1 31 715 TRP . 17433 1 32 716 ALA . 17433 1 33 717 LEU . 17433 1 34 718 LEU . 17433 1 35 719 ILE . 17433 1 36 720 THR . 17433 1 37 721 ILE . 17433 1 38 722 HIS . 17433 1 39 723 ASP . 17433 1 40 724 ARG . 17433 1 41 725 LYS . 17433 1 42 726 GLU . 17433 1 43 727 PHE . 17433 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 . PRO 1 1 17433 1 . GLU 2 2 17433 1 . SER 3 3 17433 1 . PRO 4 4 17433 1 . LYS 5 5 17433 1 . GLY 6 6 17433 1 . PRO 7 7 17433 1 . ASP 8 8 17433 1 . ILE 9 9 17433 1 . LEU 10 10 17433 1 . VAL 11 11 17433 1 . VAL 12 12 17433 1 . LEU 13 13 17433 1 . LEU 14 14 17433 1 . SER 15 15 17433 1 . VAL 16 16 17433 1 . MET 17 17 17433 1 . GLY 18 18 17433 1 . ALA 19 19 17433 1 . ILE 20 20 17433 1 . LEU 21 21 17433 1 . LEU 22 22 17433 1 . ILE 23 23 17433 1 . GLY 24 24 17433 1 . LEU 25 25 17433 1 . ALA 26 26 17433 1 . PRO 27 27 17433 1 . LEU 28 28 17433 1 . LEU 29 29 17433 1 . ILE 30 30 17433 1 . TRP 31 31 17433 1 . ALA 32 32 17433 1 . LEU 33 33 17433 1 . LEU 34 34 17433 1 . ILE 35 35 17433 1 . THR 36 36 17433 1 . ILE 37 37 17433 1 . HIS 38 38 17433 1 . ASP 39 39 17433 1 . ARG 40 40 17433 1 . LYS 41 41 17433 1 . GLU 42 42 17433 1 . PHE 43 43 17433 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 17433 _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 $Integrin_beta3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17433 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 17433 _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 $Integrin_beta3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET44 . . . . . . 17433 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17433 _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 '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $Integrin_beta3 . . 0.5 . . mM . . . . 17433 1 2 DHPC 'natural abundance' . . . . . . 350 . . mM . . . . 17433 1 3 POPC 'natural abundance' . . . . . . 105 . . mM . . . . 17433 1 4 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 17433 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17433 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17433 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 17433 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.025 . M 17433 1 pH 7.4 . pH 17433 1 pressure 1 . atm 17433 1 temperature 308.2 . K 17433 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17433 _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' . . 17433 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17433 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 17433 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 17433 _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 . 700 . . . 17433 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 17433 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17433 1 2 'triple resonance' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17433 1 3 'quant j correlation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17433 1 4 'quant j correlation' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17433 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 17433 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.684 internal indirect 0.10132900 . . . . . . . . . 17433 1 H 1 water protons . . . . ppm 4.684 internal direct 1 . . . . . . . . . 17433 1 N 15 water protons . . . . ppm 4.684 internal indirect 0.25144954 . . . . . . . . . 17433 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 17433 _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 2 'triple resonance' . . . 17433 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 GLU C C 13 176.100 0.300 . 1 . . . A 686 GLU C . 17433 1 2 . 1 1 2 2 GLU CA C 13 56.024 0.300 . 1 . . . A 686 GLU CA . 17433 1 3 . 1 1 3 3 SER H H 1 8.517 0.020 . 1 . . . A 687 SER H . 17433 1 4 . 1 1 3 3 SER CA C 13 56.220 0.300 . 1 . . . A 687 SER CA . 17433 1 5 . 1 1 3 3 SER CB C 13 62.812 0.300 . 1 . . . A 687 SER CB . 17433 1 6 . 1 1 3 3 SER N N 15 119.350 0.300 . 1 . . . A 687 SER N . 17433 1 7 . 1 1 4 4 PRO C C 13 176.631 0.300 . 1 . . . A 688 PRO C . 17433 1 8 . 1 1 4 4 PRO CA C 13 62.752 0.300 . 1 . . . A 688 PRO CA . 17433 1 9 . 1 1 4 4 PRO CB C 13 31.148 0.300 . 1 . . . A 688 PRO CB . 17433 1 10 . 1 1 5 5 LYS H H 1 8.535 0.020 . 1 . . . A 689 LYS H . 17433 1 11 . 1 1 5 5 LYS C C 13 176.936 0.300 . 1 . . . A 689 LYS C . 17433 1 12 . 1 1 5 5 LYS CA C 13 55.425 0.300 . 1 . . . A 689 LYS CA . 17433 1 13 . 1 1 5 5 LYS CB C 13 32.556 0.300 . 1 . . . A 689 LYS CB . 17433 1 14 . 1 1 5 5 LYS N N 15 122.094 0.300 . 1 . . . A 689 LYS N . 17433 1 15 . 1 1 6 6 GLY H H 1 8.406 0.020 . 1 . . . A 690 GLY H . 17433 1 16 . 1 1 6 6 GLY CA C 13 44.928 0.300 . 1 . . . A 690 GLY CA . 17433 1 17 . 1 1 6 6 GLY N N 15 109.838 0.300 . 1 . . . A 690 GLY N . 17433 1 18 . 1 1 7 7 PRO C C 13 176.445 0.300 . 1 . . . A 691 PRO C . 17433 1 19 . 1 1 7 7 PRO CA C 13 63.041 0.300 . 1 . . . A 691 PRO CA . 17433 1 20 . 1 1 7 7 PRO CB C 13 30.991 0.300 . 1 . . . A 691 PRO CB . 17433 1 21 . 1 1 8 8 ASP H H 1 8.195 0.020 . 1 . . . A 692 ASP H . 17433 1 22 . 1 1 8 8 ASP C C 13 177.560 0.300 . 1 . . . A 692 ASP C . 17433 1 23 . 1 1 8 8 ASP CA C 13 54.780 0.300 . 1 . . . A 692 ASP CA . 17433 1 24 . 1 1 8 8 ASP CB C 13 40.745 0.300 . 1 . . . A 692 ASP CB . 17433 1 25 . 1 1 8 8 ASP N N 15 120.384 0.300 . 1 . . . A 692 ASP N . 17433 1 26 . 1 1 9 9 ILE H H 1 8.348 0.020 . 1 . . . A 693 ILE H . 17433 1 27 . 1 1 9 9 ILE C C 13 177.042 0.300 . 1 . . . A 693 ILE C . 17433 1 28 . 1 1 9 9 ILE CA C 13 63.000 0.300 . 1 . . . A 693 ILE CA . 17433 1 29 . 1 1 9 9 ILE CB C 13 36.781 0.300 . 1 . . . A 693 ILE CB . 17433 1 30 . 1 1 9 9 ILE N N 15 122.217 0.300 . 1 . . . A 693 ILE N . 17433 1 31 . 1 1 10 10 LEU H H 1 8.265 0.020 . 1 . . . A 694 LEU H . 17433 1 32 . 1 1 10 10 LEU C C 13 178.565 0.300 . 1 . . . A 694 LEU C . 17433 1 33 . 1 1 10 10 LEU CA C 13 57.889 0.300 . 1 . . . A 694 LEU CA . 17433 1 34 . 1 1 10 10 LEU CB C 13 40.171 0.300 . 1 . . . A 694 LEU CB . 17433 1 35 . 1 1 10 10 LEU N N 15 121.322 0.300 . 1 . . . A 694 LEU N . 17433 1 36 . 1 1 11 11 VAL H H 1 7.749 0.020 . 1 . . . A 695 VAL H . 17433 1 37 . 1 1 11 11 VAL C C 13 179.193 0.300 . 1 . . . A 695 VAL C . 17433 1 38 . 1 1 11 11 VAL CA C 13 66.426 0.300 . 1 . . . A 695 VAL CA . 17433 1 39 . 1 1 11 11 VAL CB C 13 30.422 0.300 . 1 . . . A 695 VAL CB . 17433 1 40 . 1 1 11 11 VAL N N 15 118.276 0.300 . 1 . . . A 695 VAL N . 17433 1 41 . 1 1 12 12 VAL H H 1 7.960 0.020 . 1 . . . A 696 VAL H . 17433 1 42 . 1 1 12 12 VAL C C 13 177.546 0.300 . 1 . . . A 696 VAL C . 17433 1 43 . 1 1 12 12 VAL CA C 13 66.735 0.300 . 1 . . . A 696 VAL CA . 17433 1 44 . 1 1 12 12 VAL CB C 13 30.261 0.300 . 1 . . . A 696 VAL CB . 17433 1 45 . 1 1 12 12 VAL N N 15 121.999 0.300 . 1 . . . A 696 VAL N . 17433 1 46 . 1 1 13 13 LEU H H 1 8.546 0.020 . 1 . . . A 697 LEU H . 17433 1 47 . 1 1 13 13 LEU C C 13 178.874 0.300 . 1 . . . A 697 LEU C . 17433 1 48 . 1 1 13 13 LEU CA C 13 58.096 0.300 . 1 . . . A 697 LEU CA . 17433 1 49 . 1 1 13 13 LEU CB C 13 40.609 0.300 . 1 . . . A 697 LEU CB . 17433 1 50 . 1 1 13 13 LEU N N 15 119.281 0.300 . 1 . . . A 697 LEU N . 17433 1 51 . 1 1 14 14 LEU H H 1 8.602 0.020 . 1 . . . A 698 LEU H . 17433 1 52 . 1 1 14 14 LEU C C 13 178.874 0.300 . 1 . . . A 698 LEU C . 17433 1 53 . 1 1 14 14 LEU CA C 13 57.750 0.300 . 1 . . . A 698 LEU CA . 17433 1 54 . 1 1 14 14 LEU CB C 13 40.640 0.300 . 1 . . . A 698 LEU CB . 17433 1 55 . 1 1 14 14 LEU N N 15 117.805 0.300 . 1 . . . A 698 LEU N . 17433 1 56 . 1 1 15 15 SER H H 1 8.074 0.020 . 1 . . . A 699 SER H . 17433 1 57 . 1 1 15 15 SER C C 13 175.556 0.300 . 1 . . . A 699 SER C . 17433 1 58 . 1 1 15 15 SER CA C 13 62.961 0.300 . 1 . . . A 699 SER CA . 17433 1 59 . 1 1 15 15 SER CB C 13 62.342 0.300 . 1 . . . A 699 SER CB . 17433 1 60 . 1 1 15 15 SER N N 15 116.088 0.300 . 1 . . . A 699 SER N . 17433 1 61 . 1 1 16 16 VAL H H 1 8.236 0.020 . 1 . . . A 700 VAL H . 17433 1 62 . 1 1 16 16 VAL C C 13 177.507 0.300 . 1 . . . A 700 VAL C . 17433 1 63 . 1 1 16 16 VAL CA C 13 66.312 0.300 . 1 . . . A 700 VAL CA . 17433 1 64 . 1 1 16 16 VAL CB C 13 30.365 0.300 . 1 . . . A 700 VAL CB . 17433 1 65 . 1 1 16 16 VAL N N 15 121.463 0.300 . 1 . . . A 700 VAL N . 17433 1 66 . 1 1 17 17 MET H H 1 8.323 0.020 . 1 . . . A 701 MET H . 17433 1 67 . 1 1 17 17 MET C C 13 178.042 0.300 . 1 . . . A 701 MET C . 17433 1 68 . 1 1 17 17 MET CA C 13 58.651 0.300 . 1 . . . A 701 MET CA . 17433 1 69 . 1 1 17 17 MET CB C 13 31.565 0.300 . 1 . . . A 701 MET CB . 17433 1 70 . 1 1 17 17 MET N N 15 117.540 0.300 . 1 . . . A 701 MET N . 17433 1 71 . 1 1 18 18 GLY H H 1 8.718 0.020 . 1 . . . A 702 GLY H . 17433 1 72 . 1 1 18 18 GLY C C 13 174.016 0.300 . 1 . . . A 702 GLY C . 17433 1 73 . 1 1 18 18 GLY CA C 13 46.847 0.300 . 1 . . . A 702 GLY CA . 17433 1 74 . 1 1 18 18 GLY N N 15 106.057 0.300 . 1 . . . A 702 GLY N . 17433 1 75 . 1 1 19 19 ALA H H 1 8.174 0.020 . 1 . . . A 703 ALA H . 17433 1 76 . 1 1 19 19 ALA C C 13 178.635 0.300 . 1 . . . A 703 ALA C . 17433 1 77 . 1 1 19 19 ALA CA C 13 55.187 0.300 . 1 . . . A 703 ALA CA . 17433 1 78 . 1 1 19 19 ALA CB C 13 17.274 0.300 . 1 . . . A 703 ALA CB . 17433 1 79 . 1 1 19 19 ALA N N 15 123.020 0.300 . 1 . . . A 703 ALA N . 17433 1 80 . 1 1 20 20 ILE H H 1 8.052 0.020 . 1 . . . A 704 ILE H . 17433 1 81 . 1 1 20 20 ILE C C 13 177.347 0.300 . 1 . . . A 704 ILE C . 17433 1 82 . 1 1 20 20 ILE CA C 13 64.904 0.300 . 1 . . . A 704 ILE CA . 17433 1 83 . 1 1 20 20 ILE CB C 13 36.468 0.300 . 1 . . . A 704 ILE CB . 17433 1 84 . 1 1 20 20 ILE N N 15 116.521 0.300 . 1 . . . A 704 ILE N . 17433 1 85 . 1 1 21 21 LEU H H 1 8.041 0.020 . 1 . . . A 705 LEU H . 17433 1 86 . 1 1 21 21 LEU C C 13 177.911 0.300 . 1 . . . A 705 LEU C . 17433 1 87 . 1 1 21 21 LEU CA C 13 57.654 0.300 . 1 . . . A 705 LEU CA . 17433 1 88 . 1 1 21 21 LEU CB C 13 40.662 0.300 . 1 . . . A 705 LEU CB . 17433 1 89 . 1 1 21 21 LEU N N 15 118.701 0.300 . 1 . . . A 705 LEU N . 17433 1 90 . 1 1 22 22 LEU H H 1 8.061 0.020 . 1 . . . A 706 LEU H . 17433 1 91 . 1 1 22 22 LEU C C 13 177.688 0.300 . 1 . . . A 706 LEU C . 17433 1 92 . 1 1 22 22 LEU CA C 13 57.904 0.300 . 1 . . . A 706 LEU CA . 17433 1 93 . 1 1 22 22 LEU CB C 13 40.901 0.300 . 1 . . . A 706 LEU CB . 17433 1 94 . 1 1 22 22 LEU N N 15 117.558 0.300 . 1 . . . A 706 LEU N . 17433 1 95 . 1 1 23 23 ILE H H 1 8.038 0.020 . 1 . . . A 707 ILE H . 17433 1 96 . 1 1 23 23 ILE C C 13 176.104 0.300 . 1 . . . A 707 ILE C . 17433 1 97 . 1 1 23 23 ILE CA C 13 64.090 0.300 . 1 . . . A 707 ILE CA . 17433 1 98 . 1 1 23 23 ILE CB C 13 36.495 0.300 . 1 . . . A 707 ILE CB . 17433 1 99 . 1 1 23 23 ILE N N 15 116.495 0.300 . 1 . . . A 707 ILE N . 17433 1 100 . 1 1 24 24 GLY H H 1 8.046 0.020 . 1 . . . A 708 GLY H . 17433 1 101 . 1 1 24 24 GLY C C 13 173.500 0.300 . 1 . . . A 708 GLY C . 17433 1 102 . 1 1 24 24 GLY CA C 13 46.134 0.300 . 1 . . . A 708 GLY CA . 17433 1 103 . 1 1 24 24 GLY N N 15 103.089 0.300 . 1 . . . A 708 GLY N . 17433 1 104 . 1 1 25 25 LEU H H 1 7.990 0.020 . 1 . . . A 709 LEU H . 17433 1 105 . 1 1 25 25 LEU C C 13 178.993 0.300 . 1 . . . A 709 LEU C . 17433 1 106 . 1 1 25 25 LEU CA C 13 55.672 0.300 . 1 . . . A 709 LEU CA . 17433 1 107 . 1 1 25 25 LEU CB C 13 41.626 0.300 . 1 . . . A 709 LEU CB . 17433 1 108 . 1 1 25 25 LEU N N 15 115.722 0.300 . 1 . . . A 709 LEU N . 17433 1 109 . 1 1 26 26 ALA H H 1 8.227 0.020 . 1 . . . A 710 ALA H . 17433 1 110 . 1 1 26 26 ALA CA C 13 56.791 0.300 . 1 . . . A 710 ALA CA . 17433 1 111 . 1 1 26 26 ALA CB C 13 15.391 0.300 . 1 . . . A 710 ALA CB . 17433 1 112 . 1 1 26 26 ALA N N 15 121.053 0.300 . 1 . . . A 710 ALA N . 17433 1 113 . 1 1 27 27 PRO C C 13 177.492 0.300 . 1 . . . A 711 PRO C . 17433 1 114 . 1 1 27 27 PRO CA C 13 65.842 0.300 . 1 . . . A 711 PRO CA . 17433 1 115 . 1 1 27 27 PRO CB C 13 30.360 0.300 . 1 . . . A 711 PRO CB . 17433 1 116 . 1 1 28 28 LEU H H 1 7.017 0.020 . 1 . . . A 712 LEU H . 17433 1 117 . 1 1 28 28 LEU C C 13 178.157 0.300 . 1 . . . A 712 LEU C . 17433 1 118 . 1 1 28 28 LEU CA C 13 57.445 0.300 . 1 . . . A 712 LEU CA . 17433 1 119 . 1 1 28 28 LEU CB C 13 40.640 0.300 . 1 . . . A 712 LEU CB . 17433 1 120 . 1 1 28 28 LEU N N 15 115.323 0.300 . 1 . . . A 712 LEU N . 17433 1 121 . 1 1 29 29 LEU H H 1 8.094 0.020 . 1 . . . A 713 LEU H . 17433 1 122 . 1 1 29 29 LEU C C 13 178.343 0.300 . 1 . . . A 713 LEU C . 17433 1 123 . 1 1 29 29 LEU CA C 13 57.367 0.300 . 1 . . . A 713 LEU CA . 17433 1 124 . 1 1 29 29 LEU CB C 13 40.588 0.300 . 1 . . . A 713 LEU CB . 17433 1 125 . 1 1 29 29 LEU N N 15 118.529 0.300 . 1 . . . A 713 LEU N . 17433 1 126 . 1 1 30 30 ILE H H 1 8.206 0.020 . 1 . . . A 714 ILE H . 17433 1 127 . 1 1 30 30 ILE C C 13 177.042 0.300 . 1 . . . A 714 ILE C . 17433 1 128 . 1 1 30 30 ILE CA C 13 64.645 0.300 . 1 . . . A 714 ILE CA . 17433 1 129 . 1 1 30 30 ILE CB C 13 36.207 0.300 . 1 . . . A 714 ILE CB . 17433 1 130 . 1 1 30 30 ILE N N 15 117.799 0.300 . 1 . . . A 714 ILE N . 17433 1 131 . 1 1 31 31 TRP H H 1 8.304 0.020 . 1 . . . A 715 TRP H . 17433 1 132 . 1 1 31 31 TRP C C 13 176.909 0.300 . 1 . . . A 715 TRP C . 17433 1 133 . 1 1 31 31 TRP CA C 13 60.392 0.300 . 1 . . . A 715 TRP CA . 17433 1 134 . 1 1 31 31 TRP CB C 13 28.540 0.300 . 1 . . . A 715 TRP CB . 17433 1 135 . 1 1 31 31 TRP N N 15 121.089 0.300 . 1 . . . A 715 TRP N . 17433 1 136 . 1 1 32 32 ALA H H 1 8.326 0.020 . 1 . . . A 716 ALA H . 17433 1 137 . 1 1 32 32 ALA C C 13 179.962 0.300 . 1 . . . A 716 ALA C . 17433 1 138 . 1 1 32 32 ALA CA C 13 54.552 0.300 . 1 . . . A 716 ALA CA . 17433 1 139 . 1 1 32 32 ALA CB C 13 17.190 0.300 . 1 . . . A 716 ALA CB . 17433 1 140 . 1 1 32 32 ALA N N 15 118.580 0.300 . 1 . . . A 716 ALA N . 17433 1 141 . 1 1 33 33 LEU H H 1 8.203 0.020 . 1 . . . A 717 LEU H . 17433 1 142 . 1 1 33 33 LEU C C 13 178.290 0.300 . 1 . . . A 717 LEU C . 17433 1 143 . 1 1 33 33 LEU CA C 13 57.471 0.300 . 1 . . . A 717 LEU CA . 17433 1 144 . 1 1 33 33 LEU CB C 13 40.849 0.300 . 1 . . . A 717 LEU CB . 17433 1 145 . 1 1 33 33 LEU N N 15 118.999 0.300 . 1 . . . A 717 LEU N . 17433 1 146 . 1 1 34 34 LEU H H 1 8.377 0.020 . 1 . . . A 718 LEU H . 17433 1 147 . 1 1 34 34 LEU C C 13 179.405 0.300 . 1 . . . A 718 LEU C . 17433 1 148 . 1 1 34 34 LEU CA C 13 57.620 0.300 . 1 . . . A 718 LEU CA . 17433 1 149 . 1 1 34 34 LEU CB C 13 40.536 0.300 . 1 . . . A 718 LEU CB . 17433 1 150 . 1 1 34 34 LEU N N 15 119.549 0.300 . 1 . . . A 718 LEU N . 17433 1 151 . 1 1 35 35 ILE H H 1 8.109 0.020 . 1 . . . A 719 ILE H . 17433 1 152 . 1 1 35 35 ILE C C 13 177.878 0.300 . 1 . . . A 719 ILE C . 17433 1 153 . 1 1 35 35 ILE CA C 13 63.209 0.300 . 1 . . . A 719 ILE CA . 17433 1 154 . 1 1 35 35 ILE CB C 13 36.468 0.300 . 1 . . . A 719 ILE CB . 17433 1 155 . 1 1 35 35 ILE N N 15 117.025 0.300 . 1 . . . A 719 ILE N . 17433 1 156 . 1 1 36 36 THR H H 1 7.556 0.020 . 1 . . . A 720 THR H . 17433 1 157 . 1 1 36 36 THR C C 13 176.206 0.300 . 1 . . . A 720 THR C . 17433 1 158 . 1 1 36 36 THR CA C 13 65.347 0.300 . 1 . . . A 720 THR CA . 17433 1 159 . 1 1 36 36 THR CB C 13 68.388 0.300 . 1 . . . A 720 THR CB . 17433 1 160 . 1 1 36 36 THR N N 15 115.255 0.300 . 1 . . . A 720 THR N . 17433 1 161 . 1 1 37 37 ILE H H 1 7.887 0.020 . 1 . . . A 721 ILE H . 17433 1 162 . 1 1 37 37 ILE C C 13 176.850 0.300 . 1 . . . A 721 ILE C . 17433 1 163 . 1 1 37 37 ILE CA C 13 62.948 0.300 . 1 . . . A 721 ILE CA . 17433 1 164 . 1 1 37 37 ILE CB C 13 37.250 0.300 . 1 . . . A 721 ILE CB . 17433 1 165 . 1 1 37 37 ILE N N 15 119.085 0.300 . 1 . . . A 721 ILE N . 17433 1 166 . 1 1 38 38 HIS H H 1 7.934 0.020 . 1 . . . A 722 HIS H . 17433 1 167 . 1 1 38 38 HIS C C 13 175.224 0.300 . 1 . . . A 722 HIS C . 17433 1 168 . 1 1 38 38 HIS CA C 13 57.237 0.300 . 1 . . . A 722 HIS CA . 17433 1 169 . 1 1 38 38 HIS CB C 13 29.218 0.300 . 1 . . . A 722 HIS CB . 17433 1 170 . 1 1 38 38 HIS N N 15 119.940 0.300 . 1 . . . A 722 HIS N . 17433 1 171 . 1 1 39 39 ASP H H 1 8.095 0.020 . 1 . . . A 723 ASP H . 17433 1 172 . 1 1 39 39 ASP C C 13 176.100 0.300 . 1 . . . A 723 ASP C . 17433 1 173 . 1 1 39 39 ASP CA C 13 54.394 0.300 . 1 . . . A 723 ASP CA . 17433 1 174 . 1 1 39 39 ASP CB C 13 40.515 0.300 . 1 . . . A 723 ASP CB . 17433 1 175 . 1 1 39 39 ASP N N 15 120.384 0.300 . 1 . . . A 723 ASP N . 17433 1 176 . 1 1 40 40 ARG H H 1 7.870 0.020 . 1 . . . A 724 ARG H . 17433 1 177 . 1 1 40 40 ARG C C 13 176.073 0.300 . 1 . . . A 724 ARG C . 17433 1 178 . 1 1 40 40 ARG CA C 13 55.698 0.300 . 1 . . . A 724 ARG CA . 17433 1 179 . 1 1 40 40 ARG CB C 13 29.461 0.300 . 1 . . . A 724 ARG CB . 17433 1 180 . 1 1 40 40 ARG N N 15 120.714 0.300 . 1 . . . A 724 ARG N . 17433 1 181 . 1 1 41 41 LYS H H 1 8.173 0.020 . 1 . . . A 725 LYS H . 17433 1 182 . 1 1 41 41 LYS C C 13 176.179 0.300 . 1 . . . A 725 LYS C . 17433 1 183 . 1 1 41 41 LYS CA C 13 55.855 0.300 . 1 . . . A 725 LYS CA . 17433 1 184 . 1 1 41 41 LYS CB C 13 31.774 0.300 . 1 . . . A 725 LYS CB . 17433 1 185 . 1 1 41 41 LYS N N 15 122.182 0.300 . 1 . . . A 725 LYS N . 17433 1 186 . 1 1 42 42 GLU H H 1 8.179 0.020 . 1 . . . A 726 GLU H . 17433 1 187 . 1 1 42 42 GLU C C 13 175.051 0.300 . 1 . . . A 726 GLU C . 17433 1 188 . 1 1 42 42 GLU CA C 13 55.933 0.300 . 1 . . . A 726 GLU CA . 17433 1 189 . 1 1 42 42 GLU CB C 13 29.687 0.300 . 1 . . . A 726 GLU CB . 17433 1 190 . 1 1 42 42 GLU N N 15 121.489 0.300 . 1 . . . A 726 GLU N . 17433 1 191 . 1 1 43 43 PHE H H 1 7.664 0.020 . 1 . . . A 727 PHE H . 17433 1 192 . 1 1 43 43 PHE CA C 13 58.642 0.300 . 1 . . . A 727 PHE CA . 17433 1 193 . 1 1 43 43 PHE CB C 13 39.701 0.300 . 1 . . . A 727 PHE CB . 17433 1 194 . 1 1 43 43 PHE N N 15 125.302 0.300 . 1 . . . A 727 PHE N . 17433 1 stop_ save_