data_25307 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25307 _Entry.Title ; solution structure of SATB1 homeodomain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-31 _Entry.Accession_date 2014-10-31 _Entry.Last_release_date 2015-11-02 _Entry.Original_release_date 2015-11-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Kazuhiko Yamasaki . . . . 25307 2 Tomoko Yamasaki . . . . 25307 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' . 25307 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID protein . 25307 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25307 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 73 25307 '1H chemical shifts' 82 25307 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 . . 2017-03-29 2014-10-31 update BMRB 'update entry citation' 25307 1 . . 2015-11-02 2014-10-31 original author 'original release' 25307 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MW8 'BMRB Entry Tracking System' 25307 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25307 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27462121 _Citation.Full_citation . _Citation.Title ; The combination of sequence-specific and nonspecific DNA-binding modes of transcription factor SATB1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full 'The Biochemical journal' _Citation.Journal_volume 473 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1470-8728 _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 3321 _Citation.Page_last 3339 _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kazuhiko Yamasaki . . . . 25307 1 2 Tomoko Yamasaki . . . . 25307 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25307 _Assembly.ID 1 _Assembly.Name 'SATB1 homeodomain' _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 'SATB1 homeodomain' 1 $SATB1 A . yes native no no . . . 25307 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SATB1 _Entity.Sf_category entity _Entity.Sf_framecode SATB1 _Entity.Entry_ID 25307 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SATB1 _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 ; GSHMNRQKTRPRTKISVEAL GILQSFIQDVGLYPDEEAIQ TLSAQLDLPKYTIIKFFQNQ RYYLKHHGKLK ; _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 71 _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 7903.208 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 637 GLY . 25307 1 2 638 SER . 25307 1 3 639 HIS . 25307 1 4 640 MET . 25307 1 5 641 ASN . 25307 1 6 642 ARG . 25307 1 7 643 GLN . 25307 1 8 644 LYS . 25307 1 9 645 THR . 25307 1 10 646 ARG . 25307 1 11 647 PRO . 25307 1 12 648 ARG . 25307 1 13 649 THR . 25307 1 14 650 LYS . 25307 1 15 651 ILE . 25307 1 16 652 SER . 25307 1 17 653 VAL . 25307 1 18 654 GLU . 25307 1 19 655 ALA . 25307 1 20 656 LEU . 25307 1 21 657 GLY . 25307 1 22 658 ILE . 25307 1 23 659 LEU . 25307 1 24 660 GLN . 25307 1 25 661 SER . 25307 1 26 662 PHE . 25307 1 27 663 ILE . 25307 1 28 664 GLN . 25307 1 29 665 ASP . 25307 1 30 666 VAL . 25307 1 31 667 GLY . 25307 1 32 668 LEU . 25307 1 33 669 TYR . 25307 1 34 670 PRO . 25307 1 35 671 ASP . 25307 1 36 672 GLU . 25307 1 37 673 GLU . 25307 1 38 674 ALA . 25307 1 39 675 ILE . 25307 1 40 676 GLN . 25307 1 41 677 THR . 25307 1 42 678 LEU . 25307 1 43 679 SER . 25307 1 44 680 ALA . 25307 1 45 681 GLN . 25307 1 46 682 LEU . 25307 1 47 683 ASP . 25307 1 48 684 LEU . 25307 1 49 685 PRO . 25307 1 50 686 LYS . 25307 1 51 687 TYR . 25307 1 52 688 THR . 25307 1 53 689 ILE . 25307 1 54 690 ILE . 25307 1 55 691 LYS . 25307 1 56 692 PHE . 25307 1 57 693 PHE . 25307 1 58 694 GLN . 25307 1 59 695 ASN . 25307 1 60 696 GLN . 25307 1 61 697 ARG . 25307 1 62 698 TYR . 25307 1 63 699 TYR . 25307 1 64 700 LEU . 25307 1 65 701 LYS . 25307 1 66 702 HIS . 25307 1 67 703 HIS . 25307 1 68 704 GLY . 25307 1 69 705 LYS . 25307 1 70 706 LEU . 25307 1 71 707 LYS . 25307 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 . GLY 1 1 25307 1 . SER 2 2 25307 1 . HIS 3 3 25307 1 . MET 4 4 25307 1 . ASN 5 5 25307 1 . ARG 6 6 25307 1 . GLN 7 7 25307 1 . LYS 8 8 25307 1 . THR 9 9 25307 1 . ARG 10 10 25307 1 . PRO 11 11 25307 1 . ARG 12 12 25307 1 . THR 13 13 25307 1 . LYS 14 14 25307 1 . ILE 15 15 25307 1 . SER 16 16 25307 1 . VAL 17 17 25307 1 . GLU 18 18 25307 1 . ALA 19 19 25307 1 . LEU 20 20 25307 1 . GLY 21 21 25307 1 . ILE 22 22 25307 1 . LEU 23 23 25307 1 . GLN 24 24 25307 1 . SER 25 25 25307 1 . PHE 26 26 25307 1 . ILE 27 27 25307 1 . GLN 28 28 25307 1 . ASP 29 29 25307 1 . VAL 30 30 25307 1 . GLY 31 31 25307 1 . LEU 32 32 25307 1 . TYR 33 33 25307 1 . PRO 34 34 25307 1 . ASP 35 35 25307 1 . GLU 36 36 25307 1 . GLU 37 37 25307 1 . ALA 38 38 25307 1 . ILE 39 39 25307 1 . GLN 40 40 25307 1 . THR 41 41 25307 1 . LEU 42 42 25307 1 . SER 43 43 25307 1 . ALA 44 44 25307 1 . GLN 45 45 25307 1 . LEU 46 46 25307 1 . ASP 47 47 25307 1 . LEU 48 48 25307 1 . PRO 49 49 25307 1 . LYS 50 50 25307 1 . TYR 51 51 25307 1 . THR 52 52 25307 1 . ILE 53 53 25307 1 . ILE 54 54 25307 1 . LYS 55 55 25307 1 . PHE 56 56 25307 1 . PHE 57 57 25307 1 . GLN 58 58 25307 1 . ASN 59 59 25307 1 . GLN 60 60 25307 1 . ARG 61 61 25307 1 . TYR 62 62 25307 1 . TYR 63 63 25307 1 . LEU 64 64 25307 1 . LYS 65 65 25307 1 . HIS 66 66 25307 1 . HIS 67 67 25307 1 . GLY 68 68 25307 1 . LYS 69 69 25307 1 . LEU 70 70 25307 1 . LYS 71 71 25307 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 25307 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SATB1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25307 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 25307 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SATB1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET15b . . . 25307 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25307 _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 'SATB1 homeodomain' [U-15N] . . 1 $SATB1 . . 0.3 . . mM . . . . 25307 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25307 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25307 1 4 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 25307 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25307 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25307 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25307 _Sample.ID 2 _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 'SATB1 homeodomain' [U-15N] . . 1 $SATB1 . . . 0.7 1.2 mM . . . . 25307 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25307 2 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 25307 2 4 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 25307 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25307 2 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25307 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25307 _Sample.ID 3 _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 'SATB1 homeodomain' [U-15N] . . 1 $SATB1 . . . 0.7 1.2 mM . . . . 25307 3 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25307 3 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 25307 3 4 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 25307 3 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25307 3 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25307 3 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 25307 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 25307 1 pH 5.5 . pH 25307 1 pressure 1 . atm 25307 1 temperature 298 . K 25307 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25307 _Sample_condition_list.ID 2 _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' 0.25 . M 25307 2 pH 5.5 . pH 25307 2 pressure 1 . atm 25307 2 temperature 298 . K 25307 2 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25307 _Software.ID 1 _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' . . 25307 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25307 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 25307 _Software.ID 2 _Software.Name Felix _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 25307 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25307 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 25307 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25307 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25307 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 25307 _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 . 500 . . . 25307 1 2 spectrometer_2 Bruker DMX . 750 . . . 25307 1 3 spectrometer_3 Bruker DMX . 500 . . . 25307 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 25307 _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 . . . . . . . . . . . . . . . . 25307 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25307 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25307 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25307 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25307 1 6 '2D DQF-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25307 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25307 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 25307 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25307 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25307 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 25307 _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' . . . 25307 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 5 5 ASN H H 1 8.61 0.01 . 1 . . . A 641 ASN H . 25307 1 2 . 1 1 5 5 ASN HD21 H 1 6.98 0.01 . 2 . . . A 641 ASN HD21 . 25307 1 3 . 1 1 5 5 ASN HD22 H 1 7.66 0.01 . 2 . . . A 641 ASN HD22 . 25307 1 4 . 1 1 5 5 ASN N N 15 120.60 0.10 . 1 . . . A 641 ASN N . 25307 1 5 . 1 1 5 5 ASN ND2 N 15 113.10 0.10 . 1 . . . A 641 ASN ND2 . 25307 1 6 . 1 1 6 6 ARG H H 1 8.39 0.01 . 1 . . . A 642 ARG H . 25307 1 7 . 1 1 6 6 ARG N N 15 121.90 0.10 . 1 . . . A 642 ARG N . 25307 1 8 . 1 1 7 7 GLN H H 1 8.41 0.01 . 1 . . . A 643 GLN H . 25307 1 9 . 1 1 7 7 GLN HE21 H 1 6.89 0.01 . 2 . . . A 643 GLN HE21 . 25307 1 10 . 1 1 7 7 GLN HE22 H 1 7.55 0.01 . 2 . . . A 643 GLN HE22 . 25307 1 11 . 1 1 7 7 GLN N N 15 121.30 0.10 . 1 . . . A 643 GLN N . 25307 1 12 . 1 1 7 7 GLN NE2 N 15 112.70 0.10 . 1 . . . A 643 GLN NE2 . 25307 1 13 . 1 1 8 8 LYS H H 1 8.40 0.01 . 1 . . . A 644 LYS H . 25307 1 14 . 1 1 8 8 LYS N N 15 122.90 0.10 . 1 . . . A 644 LYS N . 25307 1 15 . 1 1 9 9 THR H H 1 8.16 0.01 . 1 . . . A 645 THR H . 25307 1 16 . 1 1 9 9 THR N N 15 115.80 0.10 . 1 . . . A 645 THR N . 25307 1 17 . 1 1 10 10 ARG H H 1 8.41 0.01 . 1 . . . A 646 ARG H . 25307 1 18 . 1 1 10 10 ARG N N 15 124.90 0.10 . 1 . . . A 646 ARG N . 25307 1 19 . 1 1 12 12 ARG H H 1 8.60 0.01 . 1 . . . A 648 ARG H . 25307 1 20 . 1 1 12 12 ARG N N 15 122.20 0.10 . 1 . . . A 648 ARG N . 25307 1 21 . 1 1 13 13 THR H H 1 8.25 0.01 . 1 . . . A 649 THR H . 25307 1 22 . 1 1 13 13 THR N N 15 114.70 0.10 . 1 . . . A 649 THR N . 25307 1 23 . 1 1 14 14 LYS H H 1 8.12 0.01 . 1 . . . A 650 LYS H . 25307 1 24 . 1 1 14 14 LYS N N 15 124.30 0.10 . 1 . . . A 650 LYS N . 25307 1 25 . 1 1 15 15 ILE H H 1 8.30 0.01 . 1 . . . A 651 ILE H . 25307 1 26 . 1 1 15 15 ILE N N 15 124.10 0.10 . 1 . . . A 651 ILE N . 25307 1 27 . 1 1 16 16 SER H H 1 8.73 0.01 . 1 . . . A 652 SER H . 25307 1 28 . 1 1 16 16 SER N N 15 124.80 0.10 . 1 . . . A 652 SER N . 25307 1 29 . 1 1 17 17 VAL H H 1 8.64 0.01 . 1 . . . A 653 VAL H . 25307 1 30 . 1 1 17 17 VAL N N 15 120.10 0.10 . 1 . . . A 653 VAL N . 25307 1 31 . 1 1 18 18 GLU H H 1 8.71 0.01 . 1 . . . A 654 GLU H . 25307 1 32 . 1 1 18 18 GLU N N 15 121.30 0.10 . 1 . . . A 654 GLU N . 25307 1 33 . 1 1 19 19 ALA H H 1 7.98 0.01 . 1 . . . A 655 ALA H . 25307 1 34 . 1 1 19 19 ALA N N 15 123.70 0.10 . 1 . . . A 655 ALA N . 25307 1 35 . 1 1 20 20 LEU H H 1 8.56 0.01 . 1 . . . A 656 LEU H . 25307 1 36 . 1 1 20 20 LEU N N 15 118.90 0.10 . 1 . . . A 656 LEU N . 25307 1 37 . 1 1 21 21 GLY H H 1 7.81 0.01 . 1 . . . A 657 GLY H . 25307 1 38 . 1 1 21 21 GLY N N 15 105.50 0.10 . 1 . . . A 657 GLY N . 25307 1 39 . 1 1 22 22 ILE H H 1 7.43 0.01 . 1 . . . A 658 ILE H . 25307 1 40 . 1 1 22 22 ILE N N 15 124.20 0.10 . 1 . . . A 658 ILE N . 25307 1 41 . 1 1 23 23 LEU H H 1 8.37 0.01 . 1 . . . A 659 LEU H . 25307 1 42 . 1 1 23 23 LEU N N 15 122.60 0.10 . 1 . . . A 659 LEU N . 25307 1 43 . 1 1 24 24 GLN H H 1 8.85 0.01 . 1 . . . A 660 GLN H . 25307 1 44 . 1 1 24 24 GLN HE21 H 1 6.73 0.01 . 2 . . . A 660 GLN HE21 . 25307 1 45 . 1 1 24 24 GLN HE22 H 1 7.31 0.01 . 2 . . . A 660 GLN HE22 . 25307 1 46 . 1 1 24 24 GLN N N 15 117.70 0.10 . 1 . . . A 660 GLN N . 25307 1 47 . 1 1 24 24 GLN NE2 N 15 110.10 0.10 . 1 . . . A 660 GLN NE2 . 25307 1 48 . 1 1 25 25 SER H H 1 8.07 0.01 . 1 . . . A 661 SER H . 25307 1 49 . 1 1 25 25 SER N N 15 116.80 0.10 . 1 . . . A 661 SER N . 25307 1 50 . 1 1 26 26 PHE H H 1 8.14 0.01 . 1 . . . A 662 PHE H . 25307 1 51 . 1 1 26 26 PHE N N 15 123.80 0.10 . 1 . . . A 662 PHE N . 25307 1 52 . 1 1 27 27 ILE H H 1 8.41 0.01 . 1 . . . A 663 ILE H . 25307 1 53 . 1 1 27 27 ILE N N 15 120.80 0.10 . 1 . . . A 663 ILE N . 25307 1 54 . 1 1 28 28 GLN H H 1 7.75 0.01 . 1 . . . A 664 GLN H . 25307 1 55 . 1 1 28 28 GLN HE21 H 1 6.85 0.01 . 2 . . . A 664 GLN HE21 . 25307 1 56 . 1 1 28 28 GLN HE22 H 1 7.60 0.01 . 2 . . . A 664 GLN HE22 . 25307 1 57 . 1 1 28 28 GLN N N 15 117.50 0.10 . 1 . . . A 664 GLN N . 25307 1 58 . 1 1 28 28 GLN NE2 N 15 112.20 0.10 . 1 . . . A 664 GLN NE2 . 25307 1 59 . 1 1 29 29 ASP H H 1 8.15 0.01 . 1 . . . A 665 ASP H . 25307 1 60 . 1 1 29 29 ASP N N 15 117.60 0.10 . 1 . . . A 665 ASP N . 25307 1 61 . 1 1 30 30 VAL H H 1 8.48 0.01 . 1 . . . A 666 VAL H . 25307 1 62 . 1 1 30 30 VAL N N 15 120.30 0.10 . 1 . . . A 666 VAL N . 25307 1 63 . 1 1 31 31 GLY H H 1 7.88 0.01 . 1 . . . A 667 GLY H . 25307 1 64 . 1 1 31 31 GLY N N 15 109.70 0.10 . 1 . . . A 667 GLY N . 25307 1 65 . 1 1 32 32 LEU H H 1 8.05 0.01 . 1 . . . A 668 LEU H . 25307 1 66 . 1 1 32 32 LEU N N 15 114.10 0.10 . 1 . . . A 668 LEU N . 25307 1 67 . 1 1 33 33 TYR H H 1 8.45 0.01 . 1 . . . A 669 TYR H . 25307 1 68 . 1 1 33 33 TYR N N 15 117.50 0.10 . 1 . . . A 669 TYR N . 25307 1 69 . 1 1 35 35 ASP H H 1 8.32 0.01 . 1 . . . A 671 ASP H . 25307 1 70 . 1 1 35 35 ASP N N 15 121.40 0.10 . 1 . . . A 671 ASP N . 25307 1 71 . 1 1 36 36 GLU H H 1 8.46 0.01 . 1 . . . A 672 GLU H . 25307 1 72 . 1 1 36 36 GLU N N 15 118.10 0.10 . 1 . . . A 672 GLU N . 25307 1 73 . 1 1 37 37 GLU H H 1 8.23 0.01 . 1 . . . A 673 GLU H . 25307 1 74 . 1 1 37 37 GLU N N 15 119.90 0.10 . 1 . . . A 673 GLU N . 25307 1 75 . 1 1 38 38 ALA H H 1 8.35 0.01 . 1 . . . A 674 ALA H . 25307 1 76 . 1 1 38 38 ALA N N 15 124.70 0.10 . 1 . . . A 674 ALA N . 25307 1 77 . 1 1 39 39 ILE H H 1 8.22 0.01 . 1 . . . A 675 ILE H . 25307 1 78 . 1 1 39 39 ILE N N 15 118.10 0.10 . 1 . . . A 675 ILE N . 25307 1 79 . 1 1 40 40 GLN H H 1 8.17 0.01 . 1 . . . A 676 GLN H . 25307 1 80 . 1 1 40 40 GLN HE21 H 1 6.91 0.01 . 2 . . . A 676 GLN HE21 . 25307 1 81 . 1 1 40 40 GLN HE22 H 1 7.62 0.01 . 2 . . . A 676 GLN HE22 . 25307 1 82 . 1 1 40 40 GLN N N 15 120.10 0.10 . 1 . . . A 676 GLN N . 25307 1 83 . 1 1 40 40 GLN NE2 N 15 112.20 0.10 . 1 . . . A 676 GLN NE2 . 25307 1 84 . 1 1 41 41 THR H H 1 8.53 0.01 . 1 . . . A 677 THR H . 25307 1 85 . 1 1 41 41 THR N N 15 118.60 0.10 . 1 . . . A 677 THR N . 25307 1 86 . 1 1 42 42 LEU H H 1 8.48 0.01 . 1 . . . A 678 LEU H . 25307 1 87 . 1 1 42 42 LEU N N 15 122.80 0.10 . 1 . . . A 678 LEU N . 25307 1 88 . 1 1 43 43 SER H H 1 8.32 0.01 . 1 . . . A 679 SER H . 25307 1 89 . 1 1 43 43 SER N N 15 113.50 0.10 . 1 . . . A 679 SER N . 25307 1 90 . 1 1 44 44 ALA H H 1 7.86 0.01 . 1 . . . A 680 ALA H . 25307 1 91 . 1 1 44 44 ALA N N 15 121.50 0.10 . 1 . . . A 680 ALA N . 25307 1 92 . 1 1 45 45 GLN H H 1 8.45 0.01 . 1 . . . A 681 GLN H . 25307 1 93 . 1 1 45 45 GLN HE21 H 1 6.64 0.01 . 2 . . . A 681 GLN HE21 . 25307 1 94 . 1 1 45 45 GLN HE22 H 1 7.31 0.01 . 2 . . . A 681 GLN HE22 . 25307 1 95 . 1 1 45 45 GLN N N 15 118.10 0.10 . 1 . . . A 681 GLN N . 25307 1 96 . 1 1 45 45 GLN NE2 N 15 108.90 0.10 . 1 . . . A 681 GLN NE2 . 25307 1 97 . 1 1 46 46 LEU H H 1 8.15 0.01 . 1 . . . A 682 LEU H . 25307 1 98 . 1 1 46 46 LEU N N 15 114.80 0.10 . 1 . . . A 682 LEU N . 25307 1 99 . 1 1 47 47 ASP H H 1 7.83 0.01 . 1 . . . A 683 ASP H . 25307 1 100 . 1 1 47 47 ASP N N 15 119.60 0.10 . 1 . . . A 683 ASP N . 25307 1 101 . 1 1 48 48 LEU H H 1 7.66 0.01 . 1 . . . A 684 LEU H . 25307 1 102 . 1 1 48 48 LEU N N 15 117.10 0.10 . 1 . . . A 684 LEU N . 25307 1 103 . 1 1 50 50 LYS H H 1 8.96 0.01 . 1 . . . A 686 LYS H . 25307 1 104 . 1 1 50 50 LYS N N 15 123.60 0.10 . 1 . . . A 686 LYS N . 25307 1 105 . 1 1 51 51 TYR H H 1 8.15 0.01 . 1 . . . A 687 TYR H . 25307 1 106 . 1 1 51 51 TYR N N 15 114.20 0.10 . 1 . . . A 687 TYR N . 25307 1 107 . 1 1 52 52 THR H H 1 6.97 0.01 . 1 . . . A 688 THR H . 25307 1 108 . 1 1 52 52 THR N N 15 118.50 0.10 . 1 . . . A 688 THR N . 25307 1 109 . 1 1 53 53 ILE H H 1 7.28 0.01 . 1 . . . A 689 ILE H . 25307 1 110 . 1 1 53 53 ILE N N 15 122.10 0.10 . 1 . . . A 689 ILE N . 25307 1 111 . 1 1 54 54 ILE H H 1 8.63 0.01 . 1 . . . A 690 ILE H . 25307 1 112 . 1 1 54 54 ILE N N 15 120.40 0.10 . 1 . . . A 690 ILE N . 25307 1 113 . 1 1 55 55 LYS H H 1 8.01 0.01 . 1 . . . A 691 LYS H . 25307 1 114 . 1 1 55 55 LYS N N 15 119.60 0.10 . 1 . . . A 691 LYS N . 25307 1 115 . 1 1 56 56 PHE H H 1 7.82 0.01 . 1 . . . A 692 PHE H . 25307 1 116 . 1 1 56 56 PHE N N 15 120.30 0.10 . 1 . . . A 692 PHE N . 25307 1 117 . 1 1 57 57 PHE H H 1 8.11 0.01 . 1 . . . A 693 PHE H . 25307 1 118 . 1 1 57 57 PHE N N 15 118.20 0.10 . 1 . . . A 693 PHE N . 25307 1 119 . 1 1 58 58 GLN H H 1 8.55 0.01 . 1 . . . A 694 GLN H . 25307 1 120 . 1 1 58 58 GLN HE21 H 1 6.85 0.01 . 2 . . . A 694 GLN HE21 . 25307 1 121 . 1 1 58 58 GLN HE22 H 1 7.48 0.01 . 2 . . . A 694 GLN HE22 . 25307 1 122 . 1 1 58 58 GLN N N 15 119.30 0.10 . 1 . . . A 694 GLN N . 25307 1 123 . 1 1 58 58 GLN NE2 N 15 111.30 0.10 . 1 . . . A 694 GLN NE2 . 25307 1 124 . 1 1 59 59 ASN H H 1 8.56 0.01 . 1 . . . A 695 ASN H . 25307 1 125 . 1 1 59 59 ASN HD21 H 1 6.89 0.01 . 2 . . . A 695 ASN HD21 . 25307 1 126 . 1 1 59 59 ASN HD22 H 1 7.63 0.01 . 2 . . . A 695 ASN HD22 . 25307 1 127 . 1 1 59 59 ASN N N 15 118.90 0.10 . 1 . . . A 695 ASN N . 25307 1 128 . 1 1 59 59 ASN ND2 N 15 112.00 0.10 . 1 . . . A 695 ASN ND2 . 25307 1 129 . 1 1 60 60 GLN H H 1 8.02 0.01 . 1 . . . A 696 GLN H . 25307 1 130 . 1 1 60 60 GLN HE21 H 1 6.52 0.01 . 2 . . . A 696 GLN HE21 . 25307 1 131 . 1 1 60 60 GLN HE22 H 1 6.73 0.01 . 2 . . . A 696 GLN HE22 . 25307 1 132 . 1 1 60 60 GLN N N 15 119.70 0.10 . 1 . . . A 696 GLN N . 25307 1 133 . 1 1 60 60 GLN NE2 N 15 113.10 0.10 . 1 . . . A 696 GLN NE2 . 25307 1 134 . 1 1 61 61 ARG H H 1 8.24 0.01 . 1 . . . A 697 ARG H . 25307 1 135 . 1 1 61 61 ARG N N 15 118.30 0.10 . 1 . . . A 697 ARG N . 25307 1 136 . 1 1 62 62 TYR H H 1 7.93 0.01 . 1 . . . A 698 TYR H . 25307 1 137 . 1 1 62 62 TYR N N 15 120.30 0.10 . 1 . . . A 698 TYR N . 25307 1 138 . 1 1 63 63 TYR H H 1 8.29 0.01 . 1 . . . A 699 TYR H . 25307 1 139 . 1 1 63 63 TYR N N 15 120.10 0.10 . 1 . . . A 699 TYR N . 25307 1 140 . 1 1 64 64 LEU H H 1 8.10 0.01 . 1 . . . A 700 LEU H . 25307 1 141 . 1 1 64 64 LEU N N 15 119.80 0.10 . 1 . . . A 700 LEU N . 25307 1 142 . 1 1 65 65 LYS H H 1 7.75 0.01 . 1 . . . A 701 LYS H . 25307 1 143 . 1 1 65 65 LYS N N 15 118.60 0.10 . 1 . . . A 701 LYS N . 25307 1 144 . 1 1 66 66 HIS H H 1 7.81 0.01 . 1 . . . A 702 HIS H . 25307 1 145 . 1 1 66 66 HIS N N 15 115.70 0.10 . 1 . . . A 702 HIS N . 25307 1 146 . 1 1 67 67 HIS H H 1 8.15 0.01 . 1 . . . A 703 HIS H . 25307 1 147 . 1 1 67 67 HIS N N 15 117.80 0.10 . 1 . . . A 703 HIS N . 25307 1 148 . 1 1 68 68 GLY H H 1 8.27 0.01 . 1 . . . A 704 GLY H . 25307 1 149 . 1 1 68 68 GLY N N 15 109.30 0.10 . 1 . . . A 704 GLY N . 25307 1 150 . 1 1 69 69 LYS H H 1 8.06 0.01 . 1 . . . A 705 LYS H . 25307 1 151 . 1 1 69 69 LYS N N 15 119.80 0.10 . 1 . . . A 705 LYS N . 25307 1 152 . 1 1 70 70 LEU H H 1 8.25 0.01 . 1 . . . A 706 LEU H . 25307 1 153 . 1 1 70 70 LEU N N 15 123.00 0.10 . 1 . . . A 706 LEU N . 25307 1 154 . 1 1 71 71 LYS H H 1 7.83 0.01 . 1 . . . A 707 LYS H . 25307 1 155 . 1 1 71 71 LYS N N 15 126.60 0.10 . 1 . . . A 707 LYS N . 25307 1 stop_ save_