data_26810 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26810 _Entry.Title ; Backbone Chemical Shift Assignment of LIN54 residues 586 to 646. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-05-31 _Entry.Accession_date 2016-05-31 _Entry.Last_release_date 2016-08-31 _Entry.Original_release_date 2016-08-31 _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 Aimee Marceau . H. . . 26810 2 Hsiau-Wei Lee . . . . 26810 3 Seth Rubin . M. . . 26810 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26810 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 176 26810 '15N chemical shifts' 62 26810 '1H chemical shifts' 65 26810 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 . . 2016-08-31 . original BMRB . 26810 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26810 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27465258 _Citation.Full_citation . _Citation.Title ; Structural basis for LIN54 recognition of CHR elements in cell cycle-regulated promoters ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Comm.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _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 12301 _Citation.Page_last 12301 _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 Aimee Marceau . H. . . 26810 1 2 Jessica Felthousen . G. . . 26810 1 3 Paul Goetsch . D. . . 26810 1 4 Audra Iness . N. . . 26810 1 5 Hsiau-Wei Lee . . . . 26810 1 6 Sarvind Tripathi . M. . . 26810 1 7 Susan Strome . . . . 26810 1 8 Larisa Litovchick . . . . 26810 1 9 Seth Rubin . M. . . 26810 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26810 _Assembly.ID 1 _Assembly.Name LIN54 _Assembly.BMRB_code . _Assembly.Number_of_components . _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 LIN54 1 $LIN54 A . yes native no no . . . 26810 1 2 'ZINC ION, 1' 2 $entity_ZN B . no native no no . . . 26810 1 3 'ZINC ION, 2' 2 $entity_ZN C . no native no no . . . 26810 1 4 'ZINC ION, 3' 2 $entity_ZN D . no native no no . . . 26810 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 5FD3 . . X-ray 2.4 dbd-c . 26810 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LIN54 _Entity.Sf_category entity _Entity.Sf_framecode LIN54 _Entity.Entry_ID 26810 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LIN54 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GEFGESDRRHSKGCNCKRSG CLKNYCECYEAKIMCSSICK CIGCKNFEESPERKTLMHLA D ; _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 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 . 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 1 586 GLY . 26810 1 2 587 GLU . 26810 1 3 588 PHE . 26810 1 4 589 GLY . 26810 1 5 590 GLU . 26810 1 6 591 SER . 26810 1 7 592 ASP . 26810 1 8 593 ARG . 26810 1 9 594 ARG . 26810 1 10 595 HIS . 26810 1 11 596 SER . 26810 1 12 597 LYS . 26810 1 13 598 GLY . 26810 1 14 599 CYS . 26810 1 15 600 ASN . 26810 1 16 601 CYS . 26810 1 17 602 LYS . 26810 1 18 603 ARG . 26810 1 19 604 SER . 26810 1 20 605 GLY . 26810 1 21 606 CYS . 26810 1 22 607 LEU . 26810 1 23 608 LYS . 26810 1 24 609 ASN . 26810 1 25 610 TYR . 26810 1 26 611 CYS . 26810 1 27 612 GLU . 26810 1 28 613 CYS . 26810 1 29 614 TYR . 26810 1 30 615 GLU . 26810 1 31 616 ALA . 26810 1 32 617 LYS . 26810 1 33 618 ILE . 26810 1 34 619 MET . 26810 1 35 620 CYS . 26810 1 36 621 SER . 26810 1 37 622 SER . 26810 1 38 623 ILE . 26810 1 39 624 CYS . 26810 1 40 625 LYS . 26810 1 41 626 CYS . 26810 1 42 627 ILE . 26810 1 43 628 GLY . 26810 1 44 629 CYS . 26810 1 45 630 LYS . 26810 1 46 631 ASN . 26810 1 47 632 PHE . 26810 1 48 633 GLU . 26810 1 49 634 GLU . 26810 1 50 635 SER . 26810 1 51 636 PRO . 26810 1 52 637 GLU . 26810 1 53 638 ARG . 26810 1 54 639 LYS . 26810 1 55 640 THR . 26810 1 56 641 LEU . 26810 1 57 642 MET . 26810 1 58 643 HIS . 26810 1 59 644 LEU . 26810 1 60 645 ALA . 26810 1 61 646 ASP . 26810 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 26810 1 . GLU 2 2 26810 1 . PHE 3 3 26810 1 . GLY 4 4 26810 1 . GLU 5 5 26810 1 . SER 6 6 26810 1 . ASP 7 7 26810 1 . ARG 8 8 26810 1 . ARG 9 9 26810 1 . HIS 10 10 26810 1 . SER 11 11 26810 1 . LYS 12 12 26810 1 . GLY 13 13 26810 1 . CYS 14 14 26810 1 . ASN 15 15 26810 1 . CYS 16 16 26810 1 . LYS 17 17 26810 1 . ARG 18 18 26810 1 . SER 19 19 26810 1 . GLY 20 20 26810 1 . CYS 21 21 26810 1 . LEU 22 22 26810 1 . LYS 23 23 26810 1 . ASN 24 24 26810 1 . TYR 25 25 26810 1 . CYS 26 26 26810 1 . GLU 27 27 26810 1 . CYS 28 28 26810 1 . TYR 29 29 26810 1 . GLU 30 30 26810 1 . ALA 31 31 26810 1 . LYS 32 32 26810 1 . ILE 33 33 26810 1 . MET 34 34 26810 1 . CYS 35 35 26810 1 . SER 36 36 26810 1 . SER 37 37 26810 1 . ILE 38 38 26810 1 . CYS 39 39 26810 1 . LYS 40 40 26810 1 . CYS 41 41 26810 1 . ILE 42 42 26810 1 . GLY 43 43 26810 1 . CYS 44 44 26810 1 . LYS 45 45 26810 1 . ASN 46 46 26810 1 . PHE 47 47 26810 1 . GLU 48 48 26810 1 . GLU 49 49 26810 1 . SER 50 50 26810 1 . PRO 51 51 26810 1 . GLU 52 52 26810 1 . ARG 53 53 26810 1 . LYS 54 54 26810 1 . THR 55 55 26810 1 . LEU 56 56 26810 1 . MET 57 57 26810 1 . HIS 58 58 26810 1 . LEU 59 59 26810 1 . ALA 60 60 26810 1 . ASP 61 61 26810 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 26810 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 26810 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 26810 2 ZN 'Three letter code' 26810 2 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 1 ZN $chem_comp_ZN 26810 2 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 26810 _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 $LIN54 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26810 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 26810 _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 $LIN54 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pGEV . . . 26810 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 26810 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 26810 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 26810 ZN [Zn++] SMILES CACTVS 3.341 26810 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 26810 ZN [Zn+2] SMILES ACDLabs 10.04 26810 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 26810 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26810 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 26810 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26810 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 26810 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26810 _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 LIN54 '[U-100% 13C; U-100% 15N]' . . 1 $LIN54 . . 0.4 . . mM . . . . 26810 1 2 MES 'natural abundance' . . . . . . 35 . . mM . . . . 26810 1 3 'sodium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 26810 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 26810 _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' 75 . mM 26810 1 pH 6 . pH 26810 1 pressure 1 . atm 26810 1 temperature 293 . K 26810 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 26810 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 26810 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26810 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26810 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26810 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26810 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26810 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26810 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26810 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 26810 _Software.ID 4 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 26810 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26810 4 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 26810 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'With a 5 mm Cold Probe' _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 26810 _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 'With a 5 mm Cold Probe' . . 26810 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 26810 _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 . . . . . . . . . . . . . . . . 26810 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26810 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26810 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26810 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 26810 _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 C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251 . . . . . 26810 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 26810 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101 . . . . . 26810 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 26810 _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' . . . 26810 1 2 '3D CBCA(CO)NH' . . . 26810 1 3 '3D HNCACB' . . . 26810 1 4 '3D HNCO' . . . 26810 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY C C 13 170.170 0.000 . . . . . . 586 G C . 26810 1 2 . 1 1 1 1 GLY CA C 13 43.325 0.040 . . . . . . 586 G CA . 26810 1 3 . 1 1 2 2 GLU H H 1 8.640 0.003 . . . . . . 587 E H . 26810 1 4 . 1 1 2 2 GLU C C 13 176.243 0.000 . . . . . . 587 E C . 26810 1 5 . 1 1 2 2 GLU CA C 13 56.565 0.022 . . . . . . 587 E CA . 26810 1 6 . 1 1 2 2 GLU CB C 13 30.457 0.047 . . . . . . 587 E CB . 26810 1 7 . 1 1 2 2 GLU N N 15 120.606 0.012 . . . . . . 587 E N . 26810 1 8 . 1 1 3 3 PHE H H 1 8.510 0.001 . . . . . . 588 F H . 26810 1 9 . 1 1 3 3 PHE C C 13 176.353 0.000 . . . . . . 588 F C . 26810 1 10 . 1 1 3 3 PHE CA C 13 57.831 0.023 . . . . . . 588 F CA . 26810 1 11 . 1 1 3 3 PHE CB C 13 39.395 0.038 . . . . . . 588 F CB . 26810 1 12 . 1 1 3 3 PHE N N 15 120.734 0.011 . . . . . . 588 F N . 26810 1 13 . 1 1 4 4 GLY H H 1 8.377 0.001 . . . . . . 589 G H . 26810 1 14 . 1 1 4 4 GLY C C 13 174.317 0.000 . . . . . . 589 G C . 26810 1 15 . 1 1 4 4 GLY CA C 13 45.278 0.035 . . . . . . 589 G CA . 26810 1 16 . 1 1 4 4 GLY N N 15 110.884 0.014 . . . . . . 589 G N . 26810 1 17 . 1 1 5 5 GLU H H 1 8.318 0.001 . . . . . . 590 E H . 26810 1 18 . 1 1 5 5 GLU C C 13 177.032 0.000 . . . . . . 590 E C . 26810 1 19 . 1 1 5 5 GLU CA C 13 56.973 0.019 . . . . . . 590 E CA . 26810 1 20 . 1 1 5 5 GLU CB C 13 30.164 0.047 . . . . . . 590 E CB . 26810 1 21 . 1 1 5 5 GLU N N 15 120.856 0.013 . . . . . . 590 E N . 26810 1 22 . 1 1 6 6 SER H H 1 8.396 0.001 . . . . . . 591 S H . 26810 1 23 . 1 1 6 6 SER C C 13 174.434 0.000 . . . . . . 591 S C . 26810 1 24 . 1 1 6 6 SER CA C 13 58.861 0.006 . . . . . . 591 S CA . 26810 1 25 . 1 1 6 6 SER CB C 13 63.632 0.023 . . . . . . 591 S CB . 26810 1 26 . 1 1 6 6 SER N N 15 116.164 0.013 . . . . . . 591 S N . 26810 1 27 . 1 1 7 7 ASP H H 1 8.252 0.001 . . . . . . 592 D H . 26810 1 28 . 1 1 7 7 ASP C C 13 176.424 0.000 . . . . . . 592 D C . 26810 1 29 . 1 1 7 7 ASP CA C 13 54.432 0.038 . . . . . . 592 D CA . 26810 1 30 . 1 1 7 7 ASP CB C 13 41.123 0.043 . . . . . . 592 D CB . 26810 1 31 . 1 1 7 7 ASP N N 15 121.989 0.011 . . . . . . 592 D N . 26810 1 32 . 1 1 8 8 ARG H H 1 8.184 0.001 . . . . . . 593 R H . 26810 1 33 . 1 1 8 8 ARG C C 13 176.532 0.000 . . . . . . 593 R C . 26810 1 34 . 1 1 8 8 ARG CA C 13 56.330 0.036 . . . . . . 593 R CA . 26810 1 35 . 1 1 8 8 ARG CB C 13 30.367 0.055 . . . . . . 593 R CB . 26810 1 36 . 1 1 8 8 ARG N N 15 121.219 0.028 . . . . . . 593 R N . 26810 1 37 . 1 1 9 9 ARG H H 1 8.208 0.001 . . . . . . 594 R H . 26810 1 38 . 1 1 9 9 ARG C C 13 176.241 0.000 . . . . . . 594 R C . 26810 1 39 . 1 1 9 9 ARG CA C 13 56.447 0.030 . . . . . . 594 R CA . 26810 1 40 . 1 1 9 9 ARG CB C 13 30.469 0.022 . . . . . . 594 R CB . 26810 1 41 . 1 1 9 9 ARG N N 15 120.693 0.015 . . . . . . 594 R N . 26810 1 42 . 1 1 10 10 HIS H H 1 8.370 0.001 . . . . . . 595 H H . 26810 1 43 . 1 1 10 10 HIS C C 13 174.430 0.000 . . . . . . 595 H C . 26810 1 44 . 1 1 10 10 HIS CA C 13 55.400 0.033 . . . . . . 595 H CA . 26810 1 45 . 1 1 10 10 HIS CB C 13 29.468 0.056 . . . . . . 595 H CB . 26810 1 46 . 1 1 10 10 HIS N N 15 118.972 0.012 . . . . . . 595 H N . 26810 1 47 . 1 1 11 11 SER H H 1 8.217 0.001 . . . . . . 596 S H . 26810 1 48 . 1 1 11 11 SER C C 13 174.008 0.000 . . . . . . 596 S C . 26810 1 49 . 1 1 11 11 SER CA C 13 58.190 0.003 . . . . . . 596 S CA . 26810 1 50 . 1 1 11 11 SER CB C 13 63.937 0.025 . . . . . . 596 S CB . 26810 1 51 . 1 1 11 11 SER N N 15 116.718 0.012 . . . . . . 596 S N . 26810 1 52 . 1 1 12 12 LYS H H 1 8.324 0.000 . . . . . . 597 K H . 26810 1 53 . 1 1 12 12 LYS C C 13 176.000 0.000 . . . . . . 597 K C . 26810 1 54 . 1 1 12 12 LYS CA C 13 56.078 0.025 . . . . . . 597 K CA . 26810 1 55 . 1 1 12 12 LYS CB C 13 33.546 0.053 . . . . . . 597 K CB . 26810 1 56 . 1 1 12 12 LYS N N 15 122.553 0.011 . . . . . . 597 K N . 26810 1 57 . 1 1 13 13 GLY H H 1 8.132 0.000 . . . . . . 598 G H . 26810 1 58 . 1 1 13 13 GLY C C 13 172.564 0.000 . . . . . . 598 G C . 26810 1 59 . 1 1 13 13 GLY CA C 13 45.268 0.039 . . . . . . 598 G CA . 26810 1 60 . 1 1 13 13 GLY N N 15 109.877 0.015 . . . . . . 598 G N . 26810 1 61 . 1 1 14 14 CYS H H 1 8.466 0.000 . . . . . . 599 C H . 26810 1 62 . 1 1 14 14 CYS C C 13 174.185 0.000 . . . . . . 599 C C . 26810 1 63 . 1 1 14 14 CYS CA C 13 57.047 0.026 . . . . . . 599 C CA . 26810 1 64 . 1 1 14 14 CYS CB C 13 34.830 0.050 . . . . . . 599 C CB . 26810 1 65 . 1 1 14 14 CYS N N 15 121.708 0.013 . . . . . . 599 C N . 26810 1 66 . 1 1 15 15 ASN H H 1 9.154 0.001 . . . . . . 600 N H . 26810 1 67 . 1 1 15 15 ASN HD21 H 1 7.588 0.000 . . . . . . 600 N HD21 . 26810 1 68 . 1 1 15 15 ASN HD22 H 1 6.729 0.000 . . . . . . 600 N HD22 . 26810 1 69 . 1 1 15 15 ASN C C 13 175.354 0.000 . . . . . . 600 N C . 26810 1 70 . 1 1 15 15 ASN CA C 13 52.436 0.029 . . . . . . 600 N CA . 26810 1 71 . 1 1 15 15 ASN CB C 13 39.798 0.050 . . . . . . 600 N CB . 26810 1 72 . 1 1 15 15 ASN N N 15 117.843 0.012 . . . . . . 600 N N . 26810 1 73 . 1 1 15 15 ASN ND2 N 15 112.311 0.118 . . . . . . 600 N ND2 . 26810 1 74 . 1 1 16 16 CYS H H 1 7.527 0.001 . . . . . . 601 C H . 26810 1 75 . 1 1 16 16 CYS C C 13 175.359 0.000 . . . . . . 601 C C . 26810 1 76 . 1 1 16 16 CYS CA C 13 60.879 0.014 . . . . . . 601 C CA . 26810 1 77 . 1 1 16 16 CYS CB C 13 32.412 0.054 . . . . . . 601 C CB . 26810 1 78 . 1 1 16 16 CYS N N 15 120.209 0.013 . . . . . . 601 C N . 26810 1 79 . 1 1 17 17 LYS H H 1 8.829 0.001 . . . . . . 602 K H . 26810 1 80 . 1 1 17 17 LYS C C 13 175.772 0.000 . . . . . . 602 K C . 26810 1 81 . 1 1 17 17 LYS CA C 13 55.094 0.058 . . . . . . 602 K CA . 26810 1 82 . 1 1 17 17 LYS CB C 13 32.452 0.048 . . . . . . 602 K CB . 26810 1 83 . 1 1 17 17 LYS N N 15 122.560 0.013 . . . . . . 602 K N . 26810 1 84 . 1 1 18 18 ARG H H 1 7.963 0.001 . . . . . . 603 R H . 26810 1 85 . 1 1 18 18 ARG C C 13 175.505 0.000 . . . . . . 603 R C . 26810 1 86 . 1 1 18 18 ARG CA C 13 57.064 0.016 . . . . . . 603 R CA . 26810 1 87 . 1 1 18 18 ARG CB C 13 29.735 0.049 . . . . . . 603 R CB . 26810 1 88 . 1 1 18 18 ARG N N 15 116.586 0.068 . . . . . . 603 R N . 26810 1 89 . 1 1 19 19 SER H H 1 7.991 0.001 . . . . . . 604 S H . 26810 1 90 . 1 1 19 19 SER C C 13 176.329 0.000 . . . . . . 604 S C . 26810 1 91 . 1 1 19 19 SER CA C 13 59.185 0.007 . . . . . . 604 S CA . 26810 1 92 . 1 1 19 19 SER CB C 13 63.633 0.016 . . . . . . 604 S CB . 26810 1 93 . 1 1 19 19 SER N N 15 111.455 0.013 . . . . . . 604 S N . 26810 1 94 . 1 1 20 20 GLY H H 1 9.023 0.001 . . . . . . 605 G H . 26810 1 95 . 1 1 20 20 GLY C C 13 173.722 0.000 . . . . . . 605 G C . 26810 1 96 . 1 1 20 20 GLY CA C 13 46.488 0.030 . . . . . . 605 G CA . 26810 1 97 . 1 1 20 20 GLY N N 15 113.797 0.014 . . . . . . 605 G N . 26810 1 98 . 1 1 21 21 CYS H H 1 8.272 0.001 . . . . . . 606 C H . 26810 1 99 . 1 1 21 21 CYS C C 13 171.559 0.000 . . . . . . 606 C C . 26810 1 100 . 1 1 21 21 CYS CA C 13 60.959 0.008 . . . . . . 606 C CA . 26810 1 101 . 1 1 21 21 CYS CB C 13 30.677 0.044 . . . . . . 606 C CB . 26810 1 102 . 1 1 21 21 CYS N N 15 111.056 0.018 . . . . . . 606 C N . 26810 1 103 . 1 1 22 22 LEU H H 1 6.859 0.001 . . . . . . 607 L H . 26810 1 104 . 1 1 22 22 LEU C C 13 175.437 0.000 . . . . . . 607 L C . 26810 1 105 . 1 1 22 22 LEU CA C 13 52.110 0.031 . . . . . . 607 L CA . 26810 1 106 . 1 1 22 22 LEU CB C 13 41.825 0.047 . . . . . . 607 L CB . 26810 1 107 . 1 1 22 22 LEU N N 15 112.954 0.012 . . . . . . 607 L N . 26810 1 108 . 1 1 23 23 LYS H H 1 6.346 0.001 . . . . . . 608 K H . 26810 1 109 . 1 1 23 23 LYS C C 13 176.311 0.000 . . . . . . 608 K C . 26810 1 110 . 1 1 23 23 LYS CA C 13 53.584 0.029 . . . . . . 608 K CA . 26810 1 111 . 1 1 23 23 LYS CB C 13 36.748 0.050 . . . . . . 608 K CB . 26810 1 112 . 1 1 23 23 LYS N N 15 113.440 0.012 . . . . . . 608 K N . 26810 1 113 . 1 1 24 24 ASN H H 1 8.593 0.001 . . . . . . 609 N H . 26810 1 114 . 1 1 24 24 ASN HD21 H 1 7.524 0.000 . . . . . . 609 N HD21 . 26810 1 115 . 1 1 24 24 ASN HD22 H 1 6.770 0.000 . . . . . . 609 N HD22 . 26810 1 116 . 1 1 24 24 ASN C C 13 174.000 0.000 . . . . . . 609 N C . 26810 1 117 . 1 1 24 24 ASN CA C 13 55.450 0.051 . . . . . . 609 N CA . 26810 1 118 . 1 1 24 24 ASN CB C 13 37.432 0.016 . . . . . . 609 N CB . 26810 1 119 . 1 1 24 24 ASN N N 15 117.623 0.014 . . . . . . 609 N N . 26810 1 120 . 1 1 24 24 ASN ND2 N 15 110.466 0.125 . . . . . . 609 N ND2 . 26810 1 121 . 1 1 25 25 TYR H H 1 6.600 0.001 . . . . . . 610 Y H . 26810 1 122 . 1 1 25 25 TYR C C 13 175.192 0.000 . . . . . . 610 Y C . 26810 1 123 . 1 1 25 25 TYR CA C 13 57.903 0.021 . . . . . . 610 Y CA . 26810 1 124 . 1 1 25 25 TYR CB C 13 37.404 0.055 . . . . . . 610 Y CB . 26810 1 125 . 1 1 25 25 TYR N N 15 114.361 0.014 . . . . . . 610 Y N . 26810 1 126 . 1 1 26 26 CYS H H 1 7.970 0.001 . . . . . . 611 C H . 26810 1 127 . 1 1 26 26 CYS C C 13 175.236 0.000 . . . . . . 611 C C . 26810 1 128 . 1 1 26 26 CYS CA C 13 59.817 0.001 . . . . . . 611 C CA . 26810 1 129 . 1 1 26 26 CYS CB C 13 30.643 0.045 . . . . . . 611 C CB . 26810 1 130 . 1 1 26 26 CYS N N 15 123.090 0.014 . . . . . . 611 C N . 26810 1 131 . 1 1 27 27 GLU H H 1 9.906 0.002 . . . . . . 612 E H . 26810 1 132 . 1 1 27 27 GLU C C 13 178.830 0.000 . . . . . . 612 E C . 26810 1 133 . 1 1 27 27 GLU CA C 13 60.781 0.021 . . . . . . 612 E CA . 26810 1 134 . 1 1 27 27 GLU CB C 13 29.553 0.062 . . . . . . 612 E CB . 26810 1 135 . 1 1 27 27 GLU N N 15 130.419 0.007 . . . . . . 612 E N . 26810 1 136 . 1 1 28 28 CYS H H 1 8.484 0.001 . . . . . . 613 C H . 26810 1 137 . 1 1 28 28 CYS C C 13 176.072 0.000 . . . . . . 613 C C . 26810 1 138 . 1 1 28 28 CYS CA C 13 62.543 0.022 . . . . . . 613 C CA . 26810 1 139 . 1 1 28 28 CYS CB C 13 29.149 0.072 . . . . . . 613 C CB . 26810 1 140 . 1 1 28 28 CYS N N 15 124.837 0.011 . . . . . . 613 C N . 26810 1 141 . 1 1 29 29 TYR H H 1 8.054 0.000 . . . . . . 614 Y H . 26810 1 142 . 1 1 29 29 TYR C C 13 181.252 0.000 . . . . . . 614 Y C . 26810 1 143 . 1 1 29 29 TYR CA C 13 62.398 0.038 . . . . . . 614 Y CA . 26810 1 144 . 1 1 29 29 TYR CB C 13 37.715 0.041 . . . . . . 614 Y CB . 26810 1 145 . 1 1 29 29 TYR N N 15 124.420 0.012 . . . . . . 614 Y N . 26810 1 146 . 1 1 30 30 GLU H H 1 9.097 0.001 . . . . . . 615 E H . 26810 1 147 . 1 1 30 30 GLU C C 13 177.206 0.000 . . . . . . 615 E C . 26810 1 148 . 1 1 30 30 GLU CA C 13 59.371 0.013 . . . . . . 615 E CA . 26810 1 149 . 1 1 30 30 GLU CB C 13 29.242 0.049 . . . . . . 615 E CB . 26810 1 150 . 1 1 30 30 GLU N N 15 120.517 0.010 . . . . . . 615 E N . 26810 1 151 . 1 1 31 31 ALA H H 1 7.152 0.000 . . . . . . 616 A H . 26810 1 152 . 1 1 31 31 ALA C C 13 175.454 0.000 . . . . . . 616 A C . 26810 1 153 . 1 1 31 31 ALA CA C 13 51.873 0.008 . . . . . . 616 A CA . 26810 1 154 . 1 1 31 31 ALA CB C 13 18.779 0.054 . . . . . . 616 A CB . 26810 1 155 . 1 1 31 31 ALA N N 15 119.572 0.013 . . . . . . 616 A N . 26810 1 156 . 1 1 32 32 LYS H H 1 7.893 0.001 . . . . . . 617 K H . 26810 1 157 . 1 1 32 32 LYS C C 13 175.858 0.000 . . . . . . 617 K C . 26810 1 158 . 1 1 32 32 LYS CA C 13 56.305 0.025 . . . . . . 617 K CA . 26810 1 159 . 1 1 32 32 LYS CB C 13 28.455 0.042 . . . . . . 617 K CB . 26810 1 160 . 1 1 32 32 LYS N N 15 114.376 0.013 . . . . . . 617 K N . 26810 1 161 . 1 1 33 33 ILE H H 1 7.799 0.001 . . . . . . 618 I H . 26810 1 162 . 1 1 33 33 ILE C C 13 175.563 0.000 . . . . . . 618 I C . 26810 1 163 . 1 1 33 33 ILE CA C 13 59.190 0.026 . . . . . . 618 I CA . 26810 1 164 . 1 1 33 33 ILE CB C 13 41.648 0.030 . . . . . . 618 I CB . 26810 1 165 . 1 1 33 33 ILE N N 15 113.645 0.014 . . . . . . 618 I N . 26810 1 166 . 1 1 34 34 MET H H 1 8.153 0.001 . . . . . . 619 M H . 26810 1 167 . 1 1 34 34 MET C C 13 178.431 0.000 . . . . . . 619 M C . 26810 1 168 . 1 1 34 34 MET CA C 13 54.939 0.043 . . . . . . 619 M CA . 26810 1 169 . 1 1 34 34 MET CB C 13 33.814 0.110 . . . . . . 619 M CB . 26810 1 170 . 1 1 34 34 MET N N 15 119.444 0.013 . . . . . . 619 M N . 26810 1 171 . 1 1 35 35 CYS H H 1 8.103 0.000 . . . . . . 620 C H . 26810 1 172 . 1 1 35 35 CYS C C 13 174.209 0.000 . . . . . . 620 C C . 26810 1 173 . 1 1 35 35 CYS CA C 13 61.458 0.022 . . . . . . 620 C CA . 26810 1 174 . 1 1 35 35 CYS CB C 13 33.686 0.055 . . . . . . 620 C CB . 26810 1 175 . 1 1 35 35 CYS N N 15 120.945 0.014 . . . . . . 620 C N . 26810 1 176 . 1 1 36 36 SER H H 1 9.388 0.001 . . . . . . 621 S H . 26810 1 177 . 1 1 36 36 SER C C 13 176.222 0.000 . . . . . . 621 S C . 26810 1 178 . 1 1 36 36 SER CA C 13 57.795 0.009 . . . . . . 621 S CA . 26810 1 179 . 1 1 36 36 SER CB C 13 66.904 0.020 . . . . . . 621 S CB . 26810 1 180 . 1 1 36 36 SER N N 15 119.467 0.010 . . . . . . 621 S N . 26810 1 181 . 1 1 37 37 SER H H 1 8.820 0.001 . . . . . . 622 S H . 26810 1 182 . 1 1 37 37 SER C C 13 174.854 0.000 . . . . . . 622 S C . 26810 1 183 . 1 1 37 37 SER CA C 13 61.035 0.052 . . . . . . 622 S CA . 26810 1 184 . 1 1 37 37 SER CB C 13 62.840 0.010 . . . . . . 622 S CB . 26810 1 185 . 1 1 37 37 SER N N 15 115.822 0.014 . . . . . . 622 S N . 26810 1 186 . 1 1 38 38 ILE H H 1 7.345 0.001 . . . . . . 623 I H . 26810 1 187 . 1 1 38 38 ILE C C 13 177.188 0.000 . . . . . . 623 I C . 26810 1 188 . 1 1 38 38 ILE CA C 13 61.491 0.018 . . . . . . 623 I CA . 26810 1 189 . 1 1 38 38 ILE CB C 13 38.222 0.036 . . . . . . 623 I CB . 26810 1 190 . 1 1 38 38 ILE N N 15 114.973 0.013 . . . . . . 623 I N . 26810 1 191 . 1 1 39 39 CYS H H 1 7.807 0.001 . . . . . . 624 C H . 26810 1 192 . 1 1 39 39 CYS C C 13 176.075 0.000 . . . . . . 624 C C . 26810 1 193 . 1 1 39 39 CYS CA C 13 62.828 0.027 . . . . . . 624 C CA . 26810 1 194 . 1 1 39 39 CYS CB C 13 32.085 0.053 . . . . . . 624 C CB . 26810 1 195 . 1 1 39 39 CYS N N 15 123.747 0.011 . . . . . . 624 C N . 26810 1 196 . 1 1 40 40 LYS H H 1 8.728 0.001 . . . . . . 625 K H . 26810 1 197 . 1 1 40 40 LYS C C 13 175.578 0.000 . . . . . . 625 K C . 26810 1 198 . 1 1 40 40 LYS CA C 13 54.302 0.033 . . . . . . 625 K CA . 26810 1 199 . 1 1 40 40 LYS CB C 13 31.861 0.083 . . . . . . 625 K CB . 26810 1 200 . 1 1 40 40 LYS N N 15 122.462 0.011 . . . . . . 625 K N . 26810 1 201 . 1 1 41 41 CYS H H 1 7.456 0.000 . . . . . . 626 C H . 26810 1 202 . 1 1 41 41 CYS C C 13 174.992 0.000 . . . . . . 626 C C . 26810 1 203 . 1 1 41 41 CYS CA C 13 55.191 0.036 . . . . . . 626 C CA . 26810 1 204 . 1 1 41 41 CYS CB C 13 33.851 0.054 . . . . . . 626 C CB . 26810 1 205 . 1 1 41 41 CYS N N 15 119.301 0.012 . . . . . . 626 C N . 26810 1 206 . 1 1 42 42 ILE H H 1 8.050 0.001 . . . . . . 627 I H . 26810 1 207 . 1 1 42 42 ILE C C 13 177.067 0.000 . . . . . . 627 I C . 26810 1 208 . 1 1 42 42 ILE CA C 13 59.504 0.022 . . . . . . 627 I CA . 26810 1 209 . 1 1 42 42 ILE CB C 13 41.343 0.032 . . . . . . 627 I CB . 26810 1 210 . 1 1 42 42 ILE N N 15 116.697 0.013 . . . . . . 627 I N . 26810 1 211 . 1 1 43 43 GLY H H 1 8.963 0.001 . . . . . . 628 G H . 26810 1 212 . 1 1 43 43 GLY C C 13 174.088 0.000 . . . . . . 628 G C . 26810 1 213 . 1 1 43 43 GLY CA C 13 46.391 0.038 . . . . . . 628 G CA . 26810 1 214 . 1 1 43 43 GLY N N 15 117.760 0.010 . . . . . . 628 G N . 26810 1 215 . 1 1 44 44 CYS H H 1 7.926 0.001 . . . . . . 629 C H . 26810 1 216 . 1 1 44 44 CYS C C 13 177.702 0.000 . . . . . . 629 C C . 26810 1 217 . 1 1 44 44 CYS CA C 13 63.207 0.030 . . . . . . 629 C CA . 26810 1 218 . 1 1 44 44 CYS CB C 13 33.421 0.058 . . . . . . 629 C CB . 26810 1 219 . 1 1 44 44 CYS N N 15 120.838 0.015 . . . . . . 629 C N . 26810 1 220 . 1 1 45 45 LYS H H 1 8.708 0.001 . . . . . . 630 K H . 26810 1 221 . 1 1 45 45 LYS C C 13 175.683 0.000 . . . . . . 630 K C . 26810 1 222 . 1 1 45 45 LYS CA C 13 55.420 0.035 . . . . . . 630 K CA . 26810 1 223 . 1 1 45 45 LYS CB C 13 33.665 0.045 . . . . . . 630 K CB . 26810 1 224 . 1 1 45 45 LYS N N 15 126.191 0.011 . . . . . . 630 K N . 26810 1 225 . 1 1 46 46 ASN H H 1 10.204 0.001 . . . . . . 631 N H . 26810 1 226 . 1 1 46 46 ASN HD21 H 1 7.394 0.001 . . . . . . 631 N HD21 . 26810 1 227 . 1 1 46 46 ASN HD22 H 1 7.015 0.000 . . . . . . 631 N HD22 . 26810 1 228 . 1 1 46 46 ASN C C 13 172.487 0.000 . . . . . . 631 N C . 26810 1 229 . 1 1 46 46 ASN CA C 13 52.132 0.042 . . . . . . 631 N CA . 26810 1 230 . 1 1 46 46 ASN CB C 13 39.551 0.046 . . . . . . 631 N CB . 26810 1 231 . 1 1 46 46 ASN N N 15 129.684 0.009 . . . . . . 631 N N . 26810 1 232 . 1 1 46 46 ASN ND2 N 15 109.924 0.158 . . . . . . 631 N ND2 . 26810 1 233 . 1 1 47 47 PHE H H 1 6.834 0.001 . . . . . . 632 F H . 26810 1 234 . 1 1 47 47 PHE C C 13 176.228 0.000 . . . . . . 632 F C . 26810 1 235 . 1 1 47 47 PHE CA C 13 55.516 0.042 . . . . . . 632 F CA . 26810 1 236 . 1 1 47 47 PHE CB C 13 40.880 0.043 . . . . . . 632 F CB . 26810 1 237 . 1 1 47 47 PHE N N 15 114.082 0.022 . . . . . . 632 F N . 26810 1 238 . 1 1 48 48 GLU H H 1 8.961 0.001 . . . . . . 633 E H . 26810 1 239 . 1 1 48 48 GLU C C 13 177.579 0.000 . . . . . . 633 E C . 26810 1 240 . 1 1 48 48 GLU CA C 13 59.653 0.009 . . . . . . 633 E CA . 26810 1 241 . 1 1 48 48 GLU CB C 13 30.026 0.044 . . . . . . 633 E CB . 26810 1 242 . 1 1 48 48 GLU N N 15 123.758 0.011 . . . . . . 633 E N . 26810 1 243 . 1 1 49 49 GLU H H 1 8.763 0.001 . . . . . . 634 E H . 26810 1 244 . 1 1 49 49 GLU C C 13 175.546 0.000 . . . . . . 634 E C . 26810 1 245 . 1 1 49 49 GLU CA C 13 56.343 0.026 . . . . . . 634 E CA . 26810 1 246 . 1 1 49 49 GLU CB C 13 28.794 0.047 . . . . . . 634 E CB . 26810 1 247 . 1 1 49 49 GLU N N 15 117.935 0.017 . . . . . . 634 E N . 26810 1 248 . 1 1 50 50 SER H H 1 7.135 0.001 . . . . . . 635 S H . 26810 1 249 . 1 1 50 50 SER CA C 13 54.492 0.000 . . . . . . 635 S CA . 26810 1 250 . 1 1 50 50 SER CB C 13 63.958 0.000 . . . . . . 635 S CB . 26810 1 251 . 1 1 50 50 SER N N 15 116.787 0.013 . . . . . . 635 S N . 26810 1 252 . 1 1 51 51 PRO C C 13 178.960 0.000 . . . . . . 636 P C . 26810 1 253 . 1 1 51 51 PRO CA C 13 64.974 0.036 . . . . . . 636 P CA . 26810 1 254 . 1 1 51 51 PRO CB C 13 32.023 0.051 . . . . . . 636 P CB . 26810 1 255 . 1 1 52 52 GLU H H 1 8.646 0.000 . . . . . . 637 E H . 26810 1 256 . 1 1 52 52 GLU C C 13 178.258 0.000 . . . . . . 637 E C . 26810 1 257 . 1 1 52 52 GLU CA C 13 59.471 0.014 . . . . . . 637 E CA . 26810 1 258 . 1 1 52 52 GLU CB C 13 29.700 0.044 . . . . . . 637 E CB . 26810 1 259 . 1 1 52 52 GLU N N 15 118.001 0.012 . . . . . . 637 E N . 26810 1 260 . 1 1 53 53 ARG H H 1 7.532 0.001 . . . . . . 638 R H . 26810 1 261 . 1 1 53 53 ARG C C 13 177.922 0.000 . . . . . . 638 R C . 26810 1 262 . 1 1 53 53 ARG CA C 13 58.534 0.026 . . . . . . 638 R CA . 26810 1 263 . 1 1 53 53 ARG CB C 13 30.132 0.036 . . . . . . 638 R CB . 26810 1 264 . 1 1 53 53 ARG N N 15 119.941 0.015 . . . . . . 638 R N . 26810 1 265 . 1 1 54 54 LYS H H 1 7.960 0.001 . . . . . . 639 K H . 26810 1 266 . 1 1 54 54 LYS C C 13 178.669 0.000 . . . . . . 639 K C . 26810 1 267 . 1 1 54 54 LYS CA C 13 59.427 0.018 . . . . . . 639 K CA . 26810 1 268 . 1 1 54 54 LYS CB C 13 32.524 0.044 . . . . . . 639 K CB . 26810 1 269 . 1 1 54 54 LYS N N 15 118.791 0.014 . . . . . . 639 K N . 26810 1 270 . 1 1 55 55 THR H H 1 8.088 0.001 . . . . . . 640 T H . 26810 1 271 . 1 1 55 55 THR C C 13 175.914 0.000 . . . . . . 640 T C . 26810 1 272 . 1 1 55 55 THR CA C 13 64.854 0.017 . . . . . . 640 T CA . 26810 1 273 . 1 1 55 55 THR CB C 13 69.153 0.002 . . . . . . 640 T CB . 26810 1 274 . 1 1 55 55 THR N N 15 114.587 0.013 . . . . . . 640 T N . 26810 1 275 . 1 1 56 56 LEU H H 1 7.610 0.001 . . . . . . 641 L H . 26810 1 276 . 1 1 56 56 LEU C C 13 178.129 0.000 . . . . . . 641 L C . 26810 1 277 . 1 1 56 56 LEU CA C 13 56.537 0.042 . . . . . . 641 L CA . 26810 1 278 . 1 1 56 56 LEU CB C 13 42.327 0.049 . . . . . . 641 L CB . 26810 1 279 . 1 1 56 56 LEU N N 15 122.343 0.015 . . . . . . 641 L N . 26810 1 280 . 1 1 57 57 MET H H 1 7.878 0.000 . . . . . . 642 M H . 26810 1 281 . 1 1 57 57 MET C C 13 176.124 0.000 . . . . . . 642 M C . 26810 1 282 . 1 1 57 57 MET CA C 13 55.972 0.072 . . . . . . 642 M CA . 26810 1 283 . 1 1 57 57 MET CB C 13 32.605 0.114 . . . . . . 642 M CB . 26810 1 284 . 1 1 57 57 MET N N 15 117.501 0.013 . . . . . . 642 M N . 26810 1 285 . 1 1 58 58 HIS H H 1 7.989 0.001 . . . . . . 643 H H . 26810 1 286 . 1 1 58 58 HIS C C 13 174.428 0.000 . . . . . . 643 H C . 26810 1 287 . 1 1 58 58 HIS CA C 13 55.774 0.051 . . . . . . 643 H CA . 26810 1 288 . 1 1 58 58 HIS CB C 13 28.285 0.049 . . . . . . 643 H CB . 26810 1 289 . 1 1 58 58 HIS N N 15 117.409 0.016 . . . . . . 643 H N . 26810 1 290 . 1 1 59 59 LEU H H 1 8.097 0.001 . . . . . . 644 L H . 26810 1 291 . 1 1 59 59 LEU C C 13 176.816 0.000 . . . . . . 644 L C . 26810 1 292 . 1 1 59 59 LEU CA C 13 55.327 0.074 . . . . . . 644 L CA . 26810 1 293 . 1 1 59 59 LEU CB C 13 42.431 0.045 . . . . . . 644 L CB . 26810 1 294 . 1 1 59 59 LEU N N 15 122.313 0.013 . . . . . . 644 L N . 26810 1 295 . 1 1 60 60 ALA H H 1 8.142 0.001 . . . . . . 645 A H . 26810 1 296 . 1 1 60 60 ALA C C 13 176.290 0.000 . . . . . . 645 A C . 26810 1 297 . 1 1 60 60 ALA CA C 13 52.123 0.012 . . . . . . 645 A CA . 26810 1 298 . 1 1 60 60 ALA CB C 13 19.598 0.055 . . . . . . 645 A CB . 26810 1 299 . 1 1 60 60 ALA N N 15 124.250 0.009 . . . . . . 645 A N . 26810 1 300 . 1 1 61 61 ASP H H 1 7.807 0.000 . . . . . . 646 D H . 26810 1 301 . 1 1 61 61 ASP CA C 13 55.927 0.000 . . . . . . 646 D CA . 26810 1 302 . 1 1 61 61 ASP CB C 13 42.008 0.000 . . . . . . 646 D CB . 26810 1 303 . 1 1 61 61 ASP N N 15 125.201 0.009 . . . . . . 646 D N . 26810 1 stop_ save_