data_50603 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50603 _Entry.Title ; Human Glucocorticoid Receptor DNA binding domain (DBD) assigned chemical shifts ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-30 _Entry.Accession_date 2020-11-30 _Entry.Last_release_date 2020-11-30 _Entry.Original_release_date 2020-11-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Assigned chemical shifts for residues 420-501 from the human glucocorticoid receptor' _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 Emily Grasso . M. . . 50603 2 Ananya Majumdar . . . . 50603 3 James Wrabl . O. . . 50603 4 Dominique Frueh . P. . . 50603 5 Vincent Hilser . J. . . 50603 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Hilser group' . 50603 2 . 'Frueh group' . 50603 3 . 'Biomolecular NMR Center' . 50603 4 . 'Johns Hopkins University' . 50603 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50603 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 238 50603 '15N chemical shifts' 82 50603 '1H chemical shifts' 82 50603 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 . . 2021-06-18 2020-11-30 update BMRB 'update entry citation' 50603 1 . . 2021-05-07 2020-11-30 original author 'original release' 50603 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50626 'assignments for the D3 translational isoform of GR (336-525)' 50603 BMRB 50627 'assignments for the D2 translational isoform of GR (331-525)' 50603 BMRB 50628 'assignments for the D1 translational isoform of GR (316-525)' 50603 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50603 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33901472 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conserved allosteric ensembles in a disordered protein using TROSY/Anti-TROSY R 2-filtered spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 120 _Citation.Journal_issue 12 _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 2498 _Citation.Page_last 2510 _Citation.Year 2021 _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 Emily Grasso . M. . . 50603 1 2 Ananya Majumdar . . . . 50603 1 3 James Wrabl . O. . . 50603 1 4 Dominique Frueh . P. . . 50603 1 5 Vincent Hilser . J. . . 50603 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50603 _Assembly.ID 1 _Assembly.Name 'DBD monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 protein 1 $entity_1 . . yes native no no . 'polypeptide chain' . 50603 1 2 'zinc 1' 2 $entity_ZN . . no native no no . structural 'first zinc finger spans residues 421-441' 50603 1 3 'zinc 2' 2 $entity_ZN . . no native no no . structural 'second zinc finger spans residues 457-476' 50603 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 1 . 1 CYS 7 7 SG . 2 . 2 ZN 1 1 ZN . . . 421 C SG . . . Zn1 Zn1 ZN 50603 1 2 'metal coordination' single . 1 . 1 CYS 10 10 SG . 2 . 2 ZN 1 1 ZN . . . 424 C SG . . . Zn1 Zn1 ZN 50603 1 3 'metal coordination' single . 1 . 1 CYS 24 24 SG . 2 . 2 ZN 1 1 ZN . . . 438 C SG . . . Zn1 Zn1 ZN 50603 1 4 'metal coordination' single . 1 . 1 CYS 27 27 SG . 2 . 2 ZN 1 1 ZN . . . 441 C SG . . . Zn1 Zn1 ZN 50603 1 5 'metal coordination' single . 1 . 1 CYS 43 43 SG . 3 . 2 ZN 1 1 ZN . . . 457 C SG . . . Zn2 Zn2 ZN 50603 1 6 'metal coordination' single . 1 . 1 CYS 49 49 SG . 3 . 2 ZN 1 1 ZN . . . 463 C SG . . . Zn2 Zn2 ZN 50603 1 7 'metal coordination' single . 1 . 1 CYS 59 59 SG . 3 . 2 ZN 1 1 ZN . . . 473 C SG . . . Zn2 Zn2 ZN 50603 1 8 'metal coordination' single . 1 . 1 CYS 62 62 SG . 3 . 2 ZN 1 1 ZN . . . 476 C SG . . . Zn2 Zn2 ZN 50603 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DNA binding' 50603 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50603 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSGSWLCLVCSDEASGCHYG VLTCGSCKVFFKRAVEGQHN YLCAGRNDCIIDKIRRKNCP ACRYRKCLQAGMNLEARKTK KKIKGIQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The initial 5 amino acids remain after thrombin cleavage; residue 420 is the initial L in the sequence. ; _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 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DNA binding' 50603 1 'stress response' 50603 1 'transcription factor' 50603 1 'zinc binding' 50603 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 415 GLY . 50603 1 2 416 SER . 50603 1 3 417 GLY . 50603 1 4 418 SER . 50603 1 5 419 TRP . 50603 1 6 420 LEU . 50603 1 7 421 CYS . 50603 1 8 422 LEU . 50603 1 9 423 VAL . 50603 1 10 424 CYS . 50603 1 11 425 SER . 50603 1 12 426 ASP . 50603 1 13 427 GLU . 50603 1 14 428 ALA . 50603 1 15 429 SER . 50603 1 16 430 GLY . 50603 1 17 431 CYS . 50603 1 18 432 HIS . 50603 1 19 433 TYR . 50603 1 20 434 GLY . 50603 1 21 435 VAL . 50603 1 22 436 LEU . 50603 1 23 437 THR . 50603 1 24 438 CYS . 50603 1 25 439 GLY . 50603 1 26 440 SER . 50603 1 27 441 CYS . 50603 1 28 442 LYS . 50603 1 29 443 VAL . 50603 1 30 444 PHE . 50603 1 31 445 PHE . 50603 1 32 446 LYS . 50603 1 33 447 ARG . 50603 1 34 448 ALA . 50603 1 35 449 VAL . 50603 1 36 450 GLU . 50603 1 37 451 GLY . 50603 1 38 452 GLN . 50603 1 39 453 HIS . 50603 1 40 454 ASN . 50603 1 41 455 TYR . 50603 1 42 456 LEU . 50603 1 43 457 CYS . 50603 1 44 458 ALA . 50603 1 45 459 GLY . 50603 1 46 460 ARG . 50603 1 47 461 ASN . 50603 1 48 462 ASP . 50603 1 49 463 CYS . 50603 1 50 464 ILE . 50603 1 51 465 ILE . 50603 1 52 466 ASP . 50603 1 53 467 LYS . 50603 1 54 468 ILE . 50603 1 55 469 ARG . 50603 1 56 470 ARG . 50603 1 57 471 LYS . 50603 1 58 472 ASN . 50603 1 59 473 CYS . 50603 1 60 474 PRO . 50603 1 61 475 ALA . 50603 1 62 476 CYS . 50603 1 63 477 ARG . 50603 1 64 478 TYR . 50603 1 65 479 ARG . 50603 1 66 480 LYS . 50603 1 67 481 CYS . 50603 1 68 482 LEU . 50603 1 69 483 GLN . 50603 1 70 484 ALA . 50603 1 71 485 GLY . 50603 1 72 486 MET . 50603 1 73 487 ASN . 50603 1 74 488 LEU . 50603 1 75 489 GLU . 50603 1 76 490 ALA . 50603 1 77 491 ARG . 50603 1 78 492 LYS . 50603 1 79 493 THR . 50603 1 80 494 LYS . 50603 1 81 495 LYS . 50603 1 82 496 LYS . 50603 1 83 497 ILE . 50603 1 84 498 LYS . 50603 1 85 499 GLY . 50603 1 86 500 ILE . 50603 1 87 501 GLN . 50603 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 50603 1 . SER 2 2 50603 1 . GLY 3 3 50603 1 . SER 4 4 50603 1 . TRP 5 5 50603 1 . LEU 6 6 50603 1 . CYS 7 7 50603 1 . LEU 8 8 50603 1 . VAL 9 9 50603 1 . CYS 10 10 50603 1 . SER 11 11 50603 1 . ASP 12 12 50603 1 . GLU 13 13 50603 1 . ALA 14 14 50603 1 . SER 15 15 50603 1 . GLY 16 16 50603 1 . CYS 17 17 50603 1 . HIS 18 18 50603 1 . TYR 19 19 50603 1 . GLY 20 20 50603 1 . VAL 21 21 50603 1 . LEU 22 22 50603 1 . THR 23 23 50603 1 . CYS 24 24 50603 1 . GLY 25 25 50603 1 . SER 26 26 50603 1 . CYS 27 27 50603 1 . LYS 28 28 50603 1 . VAL 29 29 50603 1 . PHE 30 30 50603 1 . PHE 31 31 50603 1 . LYS 32 32 50603 1 . ARG 33 33 50603 1 . ALA 34 34 50603 1 . VAL 35 35 50603 1 . GLU 36 36 50603 1 . GLY 37 37 50603 1 . GLN 38 38 50603 1 . HIS 39 39 50603 1 . ASN 40 40 50603 1 . TYR 41 41 50603 1 . LEU 42 42 50603 1 . CYS 43 43 50603 1 . ALA 44 44 50603 1 . GLY 45 45 50603 1 . ARG 46 46 50603 1 . ASN 47 47 50603 1 . ASP 48 48 50603 1 . CYS 49 49 50603 1 . ILE 50 50 50603 1 . ILE 51 51 50603 1 . ASP 52 52 50603 1 . LYS 53 53 50603 1 . ILE 54 54 50603 1 . ARG 55 55 50603 1 . ARG 56 56 50603 1 . LYS 57 57 50603 1 . ASN 58 58 50603 1 . CYS 59 59 50603 1 . PRO 60 60 50603 1 . ALA 61 61 50603 1 . CYS 62 62 50603 1 . ARG 63 63 50603 1 . TYR 64 64 50603 1 . ARG 65 65 50603 1 . LYS 66 66 50603 1 . CYS 67 67 50603 1 . LEU 68 68 50603 1 . GLN 69 69 50603 1 . ALA 70 70 50603 1 . GLY 71 71 50603 1 . MET 72 72 50603 1 . ASN 73 73 50603 1 . LEU 74 74 50603 1 . GLU 75 75 50603 1 . ALA 76 76 50603 1 . ARG 77 77 50603 1 . LYS 78 78 50603 1 . THR 79 79 50603 1 . LYS 80 80 50603 1 . LYS 81 81 50603 1 . LYS 82 82 50603 1 . ILE 83 83 50603 1 . LYS 84 84 50603 1 . GLY 85 85 50603 1 . ILE 86 86 50603 1 . GLN 87 87 50603 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 50603 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _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 2 _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 50603 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 50603 2 ZN 'Three letter code' 50603 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 50603 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50603 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50603 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50603 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pj411 . . . 50603 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 50603 _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.Atom_nomenclature_source . _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 50603 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 50603 ZN [Zn++] SMILES CACTVS 3.341 50603 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 50603 ZN [Zn+2] SMILES ACDLabs 10.04 50603 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 50603 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50603 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 50603 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50603 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 . 50603 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50603 _Sample.ID 1 _Sample.Name 'GR DBD' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 165 uM DBD, 10% D2O, 20 mM Na2HPO4, pH 7.0, 100 mM NaCl, 5 mM TCEP; samples were thoroughly purged of oxygen under nitrogen and argon, stored in Shigemi tubes to minimize oxidation of zinc fingers. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DBD monomer' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 165 . . uM . . . . 50603 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50603 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50603 1 4 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 50603 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50603 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50603 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 50603 _Sample_condition_list.ID 1 _Sample_condition_list.Name GR_conditions _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' 0.16 . M 50603 1 pH 7.0 . pH 50603 1 pressure 1 . atm 50603 1 temperature 293 . K 50603 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50603 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50603 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50603 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50603 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50603 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50603 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50603 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'JHU Biomolecular NMR Facility 600 MHz magnet' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50603 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50603 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50603 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50603 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50603 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50603 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name dbd_reference _Chem_shift_reference.Details ; We use methanol as an external reference to calibrate the temperature of our spectrometers, which we then correct for during our experiments, according to the methods in (1), which is based on the work of (2,3). 1. J. Cavanagh, W.J. Fairbrother, A.G. Palmer, M. Rance, N. J. Skelton. (1995) Protein NMR Spectroscopy. Elsevier Academic Press. 2. A.J. Hartel, P.P. Lankhorst, C. Altona. Eur. J. Biochem. 129, 343-357 (1982). 3. L.P.M. Orbons, G.A. van der Marel, J.H. van Boom, C. Altona. Eur. J. Biochem. 170, 225-239 (1987). ; 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 methanol protons . . . . ppm 0 external indirect . . . . . . 50603 1 H 1 methanol protons . . . . ppm 0 external direct 1 . . . . . 50603 1 N 15 methanol protons . . . . ppm 0 external indirect . . . . . . 50603 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50603 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name dbd_assigned_shifts _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 $chem_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 TROSY' . . . 50603 1 2 '3D HNCO' . . . 50603 1 3 '3D HNCA' . . . 50603 1 4 '3D HNCACB' . . . 50603 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID '2H isotope effect' . . . . 50603 1 'TROSY offset' 'amide nitrogens' . . . 50603 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50603 1 2 $software_2 . . 50603 1 3 $software_3 . . 50603 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 3 3 GLY C C 13 173.781 0.00 . . . . . . . 417 GLY C . 50603 1 2 . 1 . 1 3 3 GLY CA C 13 44.650 0.14 . . . . . . . 417 GLY CA . 50603 1 3 . 1 . 1 4 4 SER H H 1 7.950 0.02 . . . . . . . 418 SER H . 50603 1 4 . 1 . 1 4 4 SER C C 13 173.720 0.00 . . . . . . . 418 SER C . 50603 1 5 . 1 . 1 4 4 SER CA C 13 57.623 0.06 . . . . . . . 418 SER CA . 50603 1 6 . 1 . 1 4 4 SER CB C 13 62.945 0.04 . . . . . . . 418 SER CB . 50603 1 7 . 1 . 1 4 4 SER N N 15 115.904 0.06 . . . . . . . 418 SER N . 50603 1 8 . 1 . 1 5 5 TRP H H 1 8.451 0.03 . . . . . . . 419 TRP H . 50603 1 9 . 1 . 1 5 5 TRP C C 13 175.033 0.00 . . . . . . . 419 TRP C . 50603 1 10 . 1 . 1 5 5 TRP CA C 13 55.589 0.08 . . . . . . . 419 TRP CA . 50603 1 11 . 1 . 1 5 5 TRP CB C 13 29.117 0.03 . . . . . . . 419 TRP CB . 50603 1 12 . 1 . 1 5 5 TRP N N 15 125.093 0.04 . . . . . . . 419 TRP N . 50603 1 13 . 1 . 1 6 6 LEU H H 1 7.913 0.03 . . . . . . . 420 LEU H . 50603 1 14 . 1 . 1 6 6 LEU C C 13 175.687 0.00 . . . . . . . 420 LEU C . 50603 1 15 . 1 . 1 6 6 LEU CA C 13 53.028 0.11 . . . . . . . 420 LEU CA . 50603 1 16 . 1 . 1 6 6 LEU CB C 13 42.827 0.06 . . . . . . . 420 LEU CB . 50603 1 17 . 1 . 1 6 6 LEU N N 15 122.843 0.03 . . . . . . . 420 LEU N . 50603 1 18 . 1 . 1 7 7 CYS H H 1 9.283 0.02 . . . . . . . 421 CYS H . 50603 1 19 . 1 . 1 7 7 CYS C C 13 178.210 0.00 . . . . . . . 421 CYS C . 50603 1 20 . 1 . 1 7 7 CYS CA C 13 58.712 0.07 . . . . . . . 421 CYS CA . 50603 1 21 . 1 . 1 7 7 CYS CB C 13 29.810 0.03 . . . . . . . 421 CYS CB . 50603 1 22 . 1 . 1 7 7 CYS N N 15 122.022 0.02 . . . . . . . 421 CYS N . 50603 1 23 . 1 . 1 8 8 LEU H H 1 8.727 0.03 . . . . . . . 422 LEU H . 50603 1 24 . 1 . 1 8 8 LEU C C 13 176.582 0.00 . . . . . . . 422 LEU C . 50603 1 25 . 1 . 1 8 8 LEU CA C 13 56.840 0.07 . . . . . . . 422 LEU CA . 50603 1 26 . 1 . 1 8 8 LEU CB C 13 40.657 0.12 . . . . . . . 422 LEU CB . 50603 1 27 . 1 . 1 8 8 LEU N N 15 133.002 0.02 . . . . . . . 422 LEU N . 50603 1 28 . 1 . 1 9 9 VAL H H 1 9.002 0.03 . . . . . . . 423 VAL H . 50603 1 29 . 1 . 1 9 9 VAL C C 13 176.131 0.00 . . . . . . . 423 VAL C . 50603 1 30 . 1 . 1 9 9 VAL CA C 13 65.248 0.05 . . . . . . . 423 VAL CA . 50603 1 31 . 1 . 1 9 9 VAL CB C 13 31.100 0.00 . . . . . . . 423 VAL CB . 50603 1 32 . 1 . 1 9 9 VAL N N 15 122.292 0.03 . . . . . . . 423 VAL N . 50603 1 33 . 1 . 1 10 10 CYS H H 1 8.441 0.03 . . . . . . . 424 CYS H . 50603 1 34 . 1 . 1 10 10 CYS C C 13 175.453 0.00 . . . . . . . 424 CYS C . 50603 1 35 . 1 . 1 10 10 CYS CA C 13 57.966 0.06 . . . . . . . 424 CYS CA . 50603 1 36 . 1 . 1 10 10 CYS CB C 13 33.142 0.24 . . . . . . . 424 CYS CB . 50603 1 37 . 1 . 1 10 10 CYS N N 15 118.266 0.02 . . . . . . . 424 CYS N . 50603 1 38 . 1 . 1 11 11 SER H H 1 7.755 0.03 . . . . . . . 425 SER H . 50603 1 39 . 1 . 1 11 11 SER CA C 13 60.938 0.05 . . . . . . . 425 SER CA . 50603 1 40 . 1 . 1 11 11 SER CB C 13 62.404 0.00 . . . . . . . 425 SER CB . 50603 1 41 . 1 . 1 11 11 SER N N 15 113.153 0.02 . . . . . . . 425 SER N . 50603 1 42 . 1 . 1 12 12 ASP H H 1 8.692 0.03 . . . . . . . 426 ASP H . 50603 1 43 . 1 . 1 12 12 ASP C C 13 174.518 0.00 . . . . . . . 426 ASP C . 50603 1 44 . 1 . 1 12 12 ASP CA C 13 53.051 0.13 . . . . . . . 426 ASP CA . 50603 1 45 . 1 . 1 12 12 ASP CB C 13 41.813 0.01 . . . . . . . 426 ASP CB . 50603 1 46 . 1 . 1 12 12 ASP N N 15 120.779 0.02 . . . . . . . 426 ASP N . 50603 1 47 . 1 . 1 13 13 GLU H H 1 8.816 0.02 . . . . . . . 427 GLU H . 50603 1 48 . 1 . 1 13 13 GLU CA C 13 57.351 0.06 . . . . . . . 427 GLU CA . 50603 1 49 . 1 . 1 13 13 GLU CB C 13 29.080 0.01 . . . . . . . 427 GLU CB . 50603 1 50 . 1 . 1 13 13 GLU N N 15 122.407 0.03 . . . . . . . 427 GLU N . 50603 1 51 . 1 . 1 14 14 ALA H H 1 8.361 0.01 . . . . . . . 428 ALA H . 50603 1 52 . 1 . 1 14 14 ALA C C 13 176.425 0.00 . . . . . . . 428 ALA C . 50603 1 53 . 1 . 1 14 14 ALA CA C 13 51.320 0.06 . . . . . . . 428 ALA CA . 50603 1 54 . 1 . 1 14 14 ALA CB C 13 18.188 0.01 . . . . . . . 428 ALA CB . 50603 1 55 . 1 . 1 14 14 ALA N N 15 126.479 0.02 . . . . . . . 428 ALA N . 50603 1 56 . 1 . 1 15 15 SER H H 1 9.015 0.03 . . . . . . . 429 SER H . 50603 1 57 . 1 . 1 15 15 SER C C 13 174.960 0.00 . . . . . . . 429 SER C . 50603 1 58 . 1 . 1 15 15 SER CA C 13 57.045 0.02 . . . . . . . 429 SER CA . 50603 1 59 . 1 . 1 15 15 SER CB C 13 64.282 0.00 . . . . . . . 429 SER CB . 50603 1 60 . 1 . 1 15 15 SER N N 15 113.895 0.02 . . . . . . . 429 SER N . 50603 1 61 . 1 . 1 16 16 GLY H H 1 7.555 0.03 . . . . . . . 430 GLY H . 50603 1 62 . 1 . 1 16 16 GLY C C 13 169.513 0.00 . . . . . . . 430 GLY C . 50603 1 63 . 1 . 1 16 16 GLY CA C 13 44.056 0.02 . . . . . . . 430 GLY CA . 50603 1 64 . 1 . 1 16 16 GLY N N 15 109.241 0.02 . . . . . . . 430 GLY N . 50603 1 65 . 1 . 1 17 17 CYS H H 1 8.094 0.01 . . . . . . . 431 CYS H . 50603 1 66 . 1 . 1 17 17 CYS C C 13 173.806 0.00 . . . . . . . 431 CYS C . 50603 1 67 . 1 . 1 17 17 CYS CA C 13 57.232 0.10 . . . . . . . 431 CYS CA . 50603 1 68 . 1 . 1 17 17 CYS N N 15 119.601 0.03 . . . . . . . 431 CYS N . 50603 1 69 . 1 . 1 18 18 HIS H H 1 8.679 0.03 . . . . . . . 432 HIS H . 50603 1 70 . 1 . 1 18 18 HIS C C 13 174.098 0.00 . . . . . . . 432 HIS C . 50603 1 71 . 1 . 1 18 18 HIS CA C 13 54.634 0.08 . . . . . . . 432 HIS CA . 50603 1 72 . 1 . 1 18 18 HIS CB C 13 30.816 0.00 . . . . . . . 432 HIS CB . 50603 1 73 . 1 . 1 18 18 HIS N N 15 127.257 0.04 . . . . . . . 432 HIS N . 50603 1 74 . 1 . 1 19 19 TYR H H 1 8.867 0.03 . . . . . . . 433 TYR H . 50603 1 75 . 1 . 1 19 19 TYR C C 13 175.371 0.00 . . . . . . . 433 TYR C . 50603 1 76 . 1 . 1 19 19 TYR CA C 13 58.088 0.08 . . . . . . . 433 TYR CA . 50603 1 77 . 1 . 1 19 19 TYR CB C 13 33.876 0.00 . . . . . . . 433 TYR CB . 50603 1 78 . 1 . 1 19 19 TYR N N 15 119.799 0.01 . . . . . . . 433 TYR N . 50603 1 79 . 1 . 1 20 20 GLY H H 1 8.216 0.03 . . . . . . . 434 GLY H . 50603 1 80 . 1 . 1 20 20 GLY C C 13 174.739 0.00 . . . . . . . 434 GLY C . 50603 1 81 . 1 . 1 20 20 GLY CA C 13 44.182 0.06 . . . . . . . 434 GLY CA . 50603 1 82 . 1 . 1 20 20 GLY N N 15 101.867 0.02 . . . . . . . 434 GLY N . 50603 1 83 . 1 . 1 21 21 VAL H H 1 7.506 0.03 . . . . . . . 435 VAL H . 50603 1 84 . 1 . 1 21 21 VAL C C 13 174.386 0.00 . . . . . . . 435 VAL C . 50603 1 85 . 1 . 1 21 21 VAL CA C 13 60.067 0.06 . . . . . . . 435 VAL CA . 50603 1 86 . 1 . 1 21 21 VAL CB C 13 35.490 0.05 . . . . . . . 435 VAL CB . 50603 1 87 . 1 . 1 21 21 VAL N N 15 119.573 0.04 . . . . . . . 435 VAL N . 50603 1 88 . 1 . 1 22 22 LEU H H 1 8.226 0.03 . . . . . . . 436 LEU H . 50603 1 89 . 1 . 1 22 22 LEU C C 13 174.991 0.00 . . . . . . . 436 LEU C . 50603 1 90 . 1 . 1 22 22 LEU CA C 13 55.596 0.07 . . . . . . . 436 LEU CA . 50603 1 91 . 1 . 1 22 22 LEU CB C 13 40.468 0.00 . . . . . . . 436 LEU CB . 50603 1 92 . 1 . 1 22 22 LEU N N 15 128.702 0.02 . . . . . . . 436 LEU N . 50603 1 93 . 1 . 1 23 23 THR H H 1 8.456 0.02 . . . . . . . 437 THR H . 50603 1 94 . 1 . 1 23 23 THR C C 13 175.399 0.00 . . . . . . . 437 THR C . 50603 1 95 . 1 . 1 23 23 THR CA C 13 58.982 0.03 . . . . . . . 437 THR CA . 50603 1 96 . 1 . 1 23 23 THR CB C 13 74.160 0.00 . . . . . . . 437 THR CB . 50603 1 97 . 1 . 1 23 23 THR N N 15 116.895 0.04 . . . . . . . 437 THR N . 50603 1 98 . 1 . 1 24 24 CYS H H 1 9.207 0.03 . . . . . . . 438 CYS H . 50603 1 99 . 1 . 1 24 24 CYS C C 13 176.504 0.00 . . . . . . . 438 CYS C . 50603 1 100 . 1 . 1 24 24 CYS CA C 13 57.235 0.07 . . . . . . . 438 CYS CA . 50603 1 101 . 1 . 1 24 24 CYS CB C 13 32.280 0.00 . . . . . . . 438 CYS CB . 50603 1 102 . 1 . 1 24 24 CYS N N 15 118.211 0.02 . . . . . . . 438 CYS N . 50603 1 103 . 1 . 1 25 25 GLY H H 1 9.017 0.03 . . . . . . . 439 GLY H . 50603 1 104 . 1 . 1 25 25 GLY C C 13 175.667 0.00 . . . . . . . 439 GLY C . 50603 1 105 . 1 . 1 25 25 GLY CA C 13 46.584 0.02 . . . . . . . 439 GLY CA . 50603 1 106 . 1 . 1 25 25 GLY N N 15 108.540 0.04 . . . . . . . 439 GLY N . 50603 1 107 . 1 . 1 26 26 SER H H 1 8.027 0.03 . . . . . . . 440 SER H . 50603 1 108 . 1 . 1 26 26 SER C C 13 179.325 0.00 . . . . . . . 440 SER C . 50603 1 109 . 1 . 1 26 26 SER CA C 13 60.807 0.08 . . . . . . . 440 SER CA . 50603 1 110 . 1 . 1 26 26 SER CB C 13 62.066 0.00 . . . . . . . 440 SER CB . 50603 1 111 . 1 . 1 26 26 SER N N 15 117.549 0.01 . . . . . . . 440 SER N . 50603 1 112 . 1 . 1 27 27 CYS H H 1 9.562 0.03 . . . . . . . 441 CYS H . 50603 1 113 . 1 . 1 27 27 CYS C C 13 176.943 0.00 . . . . . . . 441 CYS C . 50603 1 114 . 1 . 1 27 27 CYS CA C 13 64.907 0.13 . . . . . . . 441 CYS CA . 50603 1 115 . 1 . 1 27 27 CYS CB C 13 28.049 0.02 . . . . . . . 441 CYS CB . 50603 1 116 . 1 . 1 27 27 CYS N N 15 126.100 0.04 . . . . . . . 441 CYS N . 50603 1 117 . 1 . 1 28 28 LYS H H 1 7.721 0.04 . . . . . . . 442 LYS H . 50603 1 118 . 1 . 1 28 28 LYS C C 13 177.318 0.00 . . . . . . . 442 LYS C . 50603 1 119 . 1 . 1 28 28 LYS CA C 13 60.505 0.10 . . . . . . . 442 LYS CA . 50603 1 120 . 1 . 1 28 28 LYS CB C 13 31.089 0.00 . . . . . . . 442 LYS CB . 50603 1 121 . 1 . 1 28 28 LYS N N 15 120.116 0.05 . . . . . . . 442 LYS N . 50603 1 122 . 1 . 1 29 29 VAL H H 1 7.493 0.02 . . . . . . . 443 VAL H . 50603 1 123 . 1 . 1 29 29 VAL C C 13 177.927 0.00 . . . . . . . 443 VAL C . 50603 1 124 . 1 . 1 29 29 VAL CA C 13 65.418 0.04 . . . . . . . 443 VAL CA . 50603 1 125 . 1 . 1 29 29 VAL CB C 13 31.211 0.06 . . . . . . . 443 VAL CB . 50603 1 126 . 1 . 1 29 29 VAL N N 15 117.362 0.04 . . . . . . . 443 VAL N . 50603 1 127 . 1 . 1 30 30 PHE H H 1 8.343 0.03 . . . . . . . 444 PHE H . 50603 1 128 . 1 . 1 30 30 PHE C C 13 177.038 0.00 . . . . . . . 444 PHE C . 50603 1 129 . 1 . 1 30 30 PHE CA C 13 60.802 0.02 . . . . . . . 444 PHE CA . 50603 1 130 . 1 . 1 30 30 PHE CB C 13 38.589 0.00 . . . . . . . 444 PHE CB . 50603 1 131 . 1 . 1 30 30 PHE N N 15 121.196 0.01 . . . . . . . 444 PHE N . 50603 1 132 . 1 . 1 31 31 PHE H H 1 8.650 0.03 . . . . . . . 445 PHE H . 50603 1 133 . 1 . 1 31 31 PHE C C 13 175.631 0.00 . . . . . . . 445 PHE C . 50603 1 134 . 1 . 1 31 31 PHE CA C 13 61.939 0.04 . . . . . . . 445 PHE CA . 50603 1 135 . 1 . 1 31 31 PHE CB C 13 38.935 0.00 . . . . . . . 445 PHE CB . 50603 1 136 . 1 . 1 31 31 PHE N N 15 121.379 0.02 . . . . . . . 445 PHE N . 50603 1 137 . 1 . 1 32 32 LYS H H 1 7.756 0.03 . . . . . . . 446 LYS H . 50603 1 138 . 1 . 1 32 32 LYS C C 13 177.986 0.00 . . . . . . . 446 LYS C . 50603 1 139 . 1 . 1 32 32 LYS CA C 13 59.294 0.07 . . . . . . . 446 LYS CA . 50603 1 140 . 1 . 1 32 32 LYS CB C 13 31.891 0.04 . . . . . . . 446 LYS CB . 50603 1 141 . 1 . 1 32 32 LYS N N 15 118.234 0.02 . . . . . . . 446 LYS N . 50603 1 142 . 1 . 1 33 33 ARG H H 1 7.805 0.02 . . . . . . . 447 ARG H . 50603 1 143 . 1 . 1 33 33 ARG C C 13 179.236 0.00 . . . . . . . 447 ARG C . 50603 1 144 . 1 . 1 33 33 ARG CA C 13 58.244 0.09 . . . . . . . 447 ARG CA . 50603 1 145 . 1 . 1 33 33 ARG CB C 13 29.039 0.00 . . . . . . . 447 ARG CB . 50603 1 146 . 1 . 1 33 33 ARG N N 15 115.922 0.04 . . . . . . . 447 ARG N . 50603 1 147 . 1 . 1 34 34 ALA H H 1 7.748 0.03 . . . . . . . 448 ALA H . 50603 1 148 . 1 . 1 34 34 ALA C C 13 179.761 0.00 . . . . . . . 448 ALA C . 50603 1 149 . 1 . 1 34 34 ALA CA C 13 53.886 0.08 . . . . . . . 448 ALA CA . 50603 1 150 . 1 . 1 34 34 ALA CB C 13 17.562 0.05 . . . . . . . 448 ALA CB . 50603 1 151 . 1 . 1 34 34 ALA N N 15 123.344 0.04 . . . . . . . 448 ALA N . 50603 1 152 . 1 . 1 35 35 VAL H H 1 7.859 0.03 . . . . . . . 449 VAL H . 50603 1 153 . 1 . 1 35 35 VAL C C 13 179.951 0.00 . . . . . . . 449 VAL C . 50603 1 154 . 1 . 1 35 35 VAL CA C 13 64.584 0.04 . . . . . . . 449 VAL CA . 50603 1 155 . 1 . 1 35 35 VAL CB C 13 30.944 0.00 . . . . . . . 449 VAL CB . 50603 1 156 . 1 . 1 35 35 VAL N N 15 116.902 0.02 . . . . . . . 449 VAL N . 50603 1 157 . 1 . 1 36 36 GLU H H 1 8.127 0.03 . . . . . . . 450 GLU H . 50603 1 158 . 1 . 1 36 36 GLU C C 13 178.385 0.00 . . . . . . . 450 GLU C . 50603 1 159 . 1 . 1 36 36 GLU CA C 13 58.255 0.10 . . . . . . . 450 GLU CA . 50603 1 160 . 1 . 1 36 36 GLU CB C 13 28.409 0.00 . . . . . . . 450 GLU CB . 50603 1 161 . 1 . 1 36 36 GLU N N 15 120.189 0.04 . . . . . . . 450 GLU N . 50603 1 162 . 1 . 1 37 37 GLY H H 1 7.506 0.03 . . . . . . . 451 GLY H . 50603 1 163 . 1 . 1 37 37 GLY C C 13 173.012 0.00 . . . . . . . 451 GLY C . 50603 1 164 . 1 . 1 37 37 GLY CA C 13 44.266 0.03 . . . . . . . 451 GLY CA . 50603 1 165 . 1 . 1 37 37 GLY N N 15 105.391 0.04 . . . . . . . 451 GLY N . 50603 1 166 . 1 . 1 38 38 GLN H H 1 7.509 0.02 . . . . . . . 452 GLN H . 50603 1 167 . 1 . 1 38 38 GLN C C 13 175.363 0.00 . . . . . . . 452 GLN C . 50603 1 168 . 1 . 1 38 38 GLN CA C 13 55.343 0.09 . . . . . . . 452 GLN CA . 50603 1 169 . 1 . 1 38 38 GLN CB C 13 25.938 0.06 . . . . . . . 452 GLN CB . 50603 1 170 . 1 . 1 38 38 GLN N N 15 117.534 0.02 . . . . . . . 452 GLN N . 50603 1 171 . 1 . 1 39 39 HIS H H 1 7.686 0.03 . . . . . . . 453 HIS H . 50603 1 172 . 1 . 1 39 39 HIS CA C 13 55.390 0.00 . . . . . . . 453 HIS CA . 50603 1 173 . 1 . 1 39 39 HIS CB C 13 29.877 0.00 . . . . . . . 453 HIS CB . 50603 1 174 . 1 . 1 39 39 HIS N N 15 117.584 0.02 . . . . . . . 453 HIS N . 50603 1 175 . 1 . 1 40 40 ASN C C 13 173.920 0.00 . . . . . . . 454 ASN C . 50603 1 176 . 1 . 1 40 40 ASN CA C 13 51.702 0.00 . . . . . . . 454 ASN CA . 50603 1 177 . 1 . 1 41 41 TYR H H 1 8.029 0.03 . . . . . . . 455 TYR H . 50603 1 178 . 1 . 1 41 41 TYR C C 13 175.576 0.00 . . . . . . . 455 TYR C . 50603 1 179 . 1 . 1 41 41 TYR CA C 13 55.725 0.09 . . . . . . . 455 TYR CA . 50603 1 180 . 1 . 1 41 41 TYR CB C 13 38.561 0.05 . . . . . . . 455 TYR CB . 50603 1 181 . 1 . 1 41 41 TYR N N 15 121.797 0.04 . . . . . . . 455 TYR N . 50603 1 182 . 1 . 1 42 42 LEU H H 1 8.739 0.02 . . . . . . . 456 LEU H . 50603 1 183 . 1 . 1 42 42 LEU C C 13 176.323 0.00 . . . . . . . 456 LEU C . 50603 1 184 . 1 . 1 42 42 LEU CA C 13 53.275 0.07 . . . . . . . 456 LEU CA . 50603 1 185 . 1 . 1 42 42 LEU CB C 13 43.690 0.01 . . . . . . . 456 LEU CB . 50603 1 186 . 1 . 1 42 42 LEU N N 15 123.661 0.03 . . . . . . . 456 LEU N . 50603 1 187 . 1 . 1 43 43 CYS H H 1 8.971 0.02 . . . . . . . 457 CYS H . 50603 1 188 . 1 . 1 43 43 CYS C C 13 176.108 0.00 . . . . . . . 457 CYS C . 50603 1 189 . 1 . 1 43 43 CYS CA C 13 59.503 0.07 . . . . . . . 457 CYS CA . 50603 1 190 . 1 . 1 43 43 CYS CB C 13 29.523 0.02 . . . . . . . 457 CYS CB . 50603 1 191 . 1 . 1 43 43 CYS N N 15 130.485 0.03 . . . . . . . 457 CYS N . 50603 1 192 . 1 . 1 44 44 ALA H H 1 9.419 0.03 . . . . . . . 458 ALA H . 50603 1 193 . 1 . 1 44 44 ALA C C 13 177.462 0.00 . . . . . . . 458 ALA C . 50603 1 194 . 1 . 1 44 44 ALA CA C 13 52.820 0.10 . . . . . . . 458 ALA CA . 50603 1 195 . 1 . 1 44 44 ALA CB C 13 17.963 0.05 . . . . . . . 458 ALA CB . 50603 1 196 . 1 . 1 44 44 ALA N N 15 133.839 0.01 . . . . . . . 458 ALA N . 50603 1 197 . 1 . 1 45 45 GLY H H 1 9.776 0.03 . . . . . . . 459 GLY H . 50603 1 198 . 1 . 1 45 45 GLY C C 13 173.941 0.00 . . . . . . . 459 GLY C . 50603 1 199 . 1 . 1 45 45 GLY CA C 13 44.311 0.03 . . . . . . . 459 GLY CA . 50603 1 200 . 1 . 1 45 45 GLY N N 15 116.106 0.01 . . . . . . . 459 GLY N . 50603 1 201 . 1 . 1 46 46 ARG H H 1 8.747 0.03 . . . . . . . 460 ARG H . 50603 1 202 . 1 . 1 46 46 ARG C C 13 175.182 0.00 . . . . . . . 460 ARG C . 50603 1 203 . 1 . 1 46 46 ARG CA C 13 53.905 0.06 . . . . . . . 460 ARG CA . 50603 1 204 . 1 . 1 46 46 ARG CB C 13 28.417 0.13 . . . . . . . 460 ARG CB . 50603 1 205 . 1 . 1 46 46 ARG N N 15 127.392 0.04 . . . . . . . 460 ARG N . 50603 1 206 . 1 . 1 47 47 ASN H H 1 9.192 0.03 . . . . . . . 461 ASN H . 50603 1 207 . 1 . 1 47 47 ASN C C 13 174.521 0.00 . . . . . . . 461 ASN C . 50603 1 208 . 1 . 1 47 47 ASN CA C 13 54.727 0.09 . . . . . . . 461 ASN CA . 50603 1 209 . 1 . 1 47 47 ASN CB C 13 35.849 0.07 . . . . . . . 461 ASN CB . 50603 1 210 . 1 . 1 47 47 ASN N N 15 118.943 0.01 . . . . . . . 461 ASN N . 50603 1 211 . 1 . 1 48 48 ASP H H 1 8.097 0.03 . . . . . . . 462 ASP H . 50603 1 212 . 1 . 1 48 48 ASP C C 13 176.003 0.00 . . . . . . . 462 ASP C . 50603 1 213 . 1 . 1 48 48 ASP CA C 13 52.368 0.04 . . . . . . . 462 ASP CA . 50603 1 214 . 1 . 1 48 48 ASP CB C 13 39.950 0.06 . . . . . . . 462 ASP CB . 50603 1 215 . 1 . 1 48 48 ASP N N 15 116.909 0.02 . . . . . . . 462 ASP N . 50603 1 216 . 1 . 1 49 49 CYS H H 1 8.328 0.03 . . . . . . . 463 CYS H . 50603 1 217 . 1 . 1 49 49 CYS C C 13 175.685 0.00 . . . . . . . 463 CYS C . 50603 1 218 . 1 . 1 49 49 CYS CA C 13 60.919 0.08 . . . . . . . 463 CYS CA . 50603 1 219 . 1 . 1 49 49 CYS CB C 13 29.110 0.02 . . . . . . . 463 CYS CB . 50603 1 220 . 1 . 1 49 49 CYS N N 15 124.516 0.06 . . . . . . . 463 CYS N . 50603 1 221 . 1 . 1 50 50 ILE H H 1 8.249 0.03 . . . . . . . 464 ILE H . 50603 1 222 . 1 . 1 50 50 ILE C C 13 174.981 0.00 . . . . . . . 464 ILE C . 50603 1 223 . 1 . 1 50 50 ILE CA C 13 60.782 0.04 . . . . . . . 464 ILE CA . 50603 1 224 . 1 . 1 50 50 ILE CB C 13 36.685 0.01 . . . . . . . 464 ILE CB . 50603 1 225 . 1 . 1 50 50 ILE N N 15 123.313 0.04 . . . . . . . 464 ILE N . 50603 1 226 . 1 . 1 51 51 ILE H H 1 8.490 0.03 . . . . . . . 465 ILE H . 50603 1 227 . 1 . 1 51 51 ILE C C 13 172.948 0.00 . . . . . . . 465 ILE C . 50603 1 228 . 1 . 1 51 51 ILE CA C 13 57.139 0.02 . . . . . . . 465 ILE CA . 50603 1 229 . 1 . 1 51 51 ILE CB C 13 34.180 0.00 . . . . . . . 465 ILE CB . 50603 1 230 . 1 . 1 51 51 ILE N N 15 128.481 0.03 . . . . . . . 465 ILE N . 50603 1 231 . 1 . 1 52 52 ASP H H 1 6.501 0.03 . . . . . . . 466 ASP H . 50603 1 232 . 1 . 1 52 52 ASP C C 13 177.038 0.00 . . . . . . . 466 ASP C . 50603 1 233 . 1 . 1 52 52 ASP CA C 13 51.541 0.03 . . . . . . . 466 ASP CA . 50603 1 234 . 1 . 1 52 52 ASP CB C 13 40.751 0.02 . . . . . . . 466 ASP CB . 50603 1 235 . 1 . 1 52 52 ASP N N 15 125.264 0.02 . . . . . . . 466 ASP N . 50603 1 236 . 1 . 1 53 53 LYS H H 1 8.448 0.03 . . . . . . . 467 LYS H . 50603 1 237 . 1 . 1 53 53 LYS C C 13 176.758 0.00 . . . . . . . 467 LYS C . 50603 1 238 . 1 . 1 53 53 LYS CA C 13 59.902 0.04 . . . . . . . 467 LYS CA . 50603 1 239 . 1 . 1 53 53 LYS CB C 13 31.524 0.00 . . . . . . . 467 LYS CB . 50603 1 240 . 1 . 1 53 53 LYS N N 15 119.168 0.03 . . . . . . . 467 LYS N . 50603 1 241 . 1 . 1 54 54 ILE H H 1 7.453 0.03 . . . . . . . 468 ILE H . 50603 1 242 . 1 . 1 54 54 ILE C C 13 178.729 0.00 . . . . . . . 468 ILE C . 50603 1 243 . 1 . 1 54 54 ILE CA C 13 61.917 0.07 . . . . . . . 468 ILE CA . 50603 1 244 . 1 . 1 54 54 ILE CB C 13 37.371 0.00 . . . . . . . 468 ILE CB . 50603 1 245 . 1 . 1 54 54 ILE N N 15 115.367 0.02 . . . . . . . 468 ILE N . 50603 1 246 . 1 . 1 55 55 ARG H H 1 8.467 0.02 . . . . . . . 469 ARG H . 50603 1 247 . 1 . 1 55 55 ARG C C 13 178.673 0.00 . . . . . . . 469 ARG C . 50603 1 248 . 1 . 1 55 55 ARG CA C 13 56.930 0.03 . . . . . . . 469 ARG CA . 50603 1 249 . 1 . 1 55 55 ARG CB C 13 30.095 0.00 . . . . . . . 469 ARG CB . 50603 1 250 . 1 . 1 55 55 ARG N N 15 118.968 0.03 . . . . . . . 469 ARG N . 50603 1 251 . 1 . 1 56 56 ARG H H 1 8.189 0.04 . . . . . . . 470 ARG H . 50603 1 252 . 1 . 1 56 56 ARG C C 13 175.436 0.00 . . . . . . . 470 ARG C . 50603 1 253 . 1 . 1 56 56 ARG CA C 13 58.698 0.07 . . . . . . . 470 ARG CA . 50603 1 254 . 1 . 1 56 56 ARG CB C 13 27.426 0.07 . . . . . . . 470 ARG CB . 50603 1 255 . 1 . 1 56 56 ARG N N 15 119.031 0.01 . . . . . . . 470 ARG N . 50603 1 256 . 1 . 1 57 57 LYS H H 1 7.649 0.03 . . . . . . . 471 LYS H . 50603 1 257 . 1 . 1 57 57 LYS C C 13 177.092 0.00 . . . . . . . 471 LYS C . 50603 1 258 . 1 . 1 57 57 LYS CA C 13 56.855 0.06 . . . . . . . 471 LYS CA . 50603 1 259 . 1 . 1 57 57 LYS CB C 13 31.269 0.04 . . . . . . . 471 LYS CB . 50603 1 260 . 1 . 1 57 57 LYS N N 15 116.824 0.02 . . . . . . . 471 LYS N . 50603 1 261 . 1 . 1 58 58 ASN H H 1 7.902 0.03 . . . . . . . 472 ASN H . 50603 1 262 . 1 . 1 58 58 ASN C C 13 175.564 0.00 . . . . . . . 472 ASN C . 50603 1 263 . 1 . 1 58 58 ASN CA C 13 54.687 0.09 . . . . . . . 472 ASN CA . 50603 1 264 . 1 . 1 58 58 ASN CB C 13 37.686 0.00 . . . . . . . 472 ASN CB . 50603 1 265 . 1 . 1 58 58 ASN N N 15 116.714 0.03 . . . . . . . 472 ASN N . 50603 1 266 . 1 . 1 59 59 CYS H H 1 6.700 0.03 . . . . . . . 473 CYS H . 50603 1 267 . 1 . 1 59 59 CYS CA C 13 56.864 0.05 . . . . . . . 473 CYS CA . 50603 1 268 . 1 . 1 59 59 CYS CB C 13 30.036 0.00 . . . . . . . 473 CYS CB . 50603 1 269 . 1 . 1 59 59 CYS N N 15 116.548 0.06 . . . . . . . 473 CYS N . 50603 1 270 . 1 . 1 60 60 PRO C C 13 177.630 0.00 . . . . . . . 474 PRO C . 50603 1 271 . 1 . 1 60 60 PRO CA C 13 64.114 0.16 . . . . . . . 474 PRO CA . 50603 1 272 . 1 . 1 61 61 ALA H H 1 7.905 0.03 . . . . . . . 475 ALA H . 50603 1 273 . 1 . 1 61 61 ALA C C 13 180.643 0.00 . . . . . . . 475 ALA C . 50603 1 274 . 1 . 1 61 61 ALA CA C 13 55.634 0.06 . . . . . . . 475 ALA CA . 50603 1 275 . 1 . 1 61 61 ALA CB C 13 18.602 0.06 . . . . . . . 475 ALA CB . 50603 1 276 . 1 . 1 61 61 ALA N N 15 120.423 0.02 . . . . . . . 475 ALA N . 50603 1 277 . 1 . 1 62 62 CYS H H 1 9.644 0.03 . . . . . . . 476 CYS H . 50603 1 278 . 1 . 1 62 62 CYS C C 13 178.278 0.00 . . . . . . . 476 CYS C . 50603 1 279 . 1 . 1 62 62 CYS CA C 13 64.492 0.06 . . . . . . . 476 CYS CA . 50603 1 280 . 1 . 1 62 62 CYS CB C 13 29.028 0.00 . . . . . . . 476 CYS CB . 50603 1 281 . 1 . 1 62 62 CYS N N 15 123.383 0.02 . . . . . . . 476 CYS N . 50603 1 282 . 1 . 1 63 63 ARG H H 1 8.425 0.03 . . . . . . . 477 ARG H . 50603 1 283 . 1 . 1 63 63 ARG C C 13 177.900 0.00 . . . . . . . 477 ARG C . 50603 1 284 . 1 . 1 63 63 ARG CA C 13 59.636 0.05 . . . . . . . 477 ARG CA . 50603 1 285 . 1 . 1 63 63 ARG CB C 13 29.580 0.00 . . . . . . . 477 ARG CB . 50603 1 286 . 1 . 1 63 63 ARG N N 15 122.524 0.03 . . . . . . . 477 ARG N . 50603 1 287 . 1 . 1 64 64 TYR H H 1 9.274 0.03 . . . . . . . 478 TYR H . 50603 1 288 . 1 . 1 64 64 TYR C C 13 177.024 0.00 . . . . . . . 478 TYR C . 50603 1 289 . 1 . 1 64 64 TYR CA C 13 61.412 0.13 . . . . . . . 478 TYR CA . 50603 1 290 . 1 . 1 64 64 TYR CB C 13 37.461 0.00 . . . . . . . 478 TYR CB . 50603 1 291 . 1 . 1 64 64 TYR N N 15 121.474 0.04 . . . . . . . 478 TYR N . 50603 1 292 . 1 . 1 65 65 ARG H H 1 8.295 0.02 . . . . . . . 479 ARG H . 50603 1 293 . 1 . 1 65 65 ARG C C 13 178.924 0.00 . . . . . . . 479 ARG C . 50603 1 294 . 1 . 1 65 65 ARG CA C 13 59.344 0.12 . . . . . . . 479 ARG CA . 50603 1 295 . 1 . 1 65 65 ARG CB C 13 28.657 0.09 . . . . . . . 479 ARG CB . 50603 1 296 . 1 . 1 65 65 ARG N N 15 119.354 0.06 . . . . . . . 479 ARG N . 50603 1 297 . 1 . 1 66 66 LYS H H 1 8.056 0.04 . . . . . . . 480 LYS H . 50603 1 298 . 1 . 1 66 66 LYS C C 13 179.402 0.00 . . . . . . . 480 LYS C . 50603 1 299 . 1 . 1 66 66 LYS CA C 13 59.136 0.10 . . . . . . . 480 LYS CA . 50603 1 300 . 1 . 1 66 66 LYS CB C 13 31.461 0.00 . . . . . . . 480 LYS CB . 50603 1 301 . 1 . 1 66 66 LYS N N 15 120.304 0.02 . . . . . . . 480 LYS N . 50603 1 302 . 1 . 1 67 67 CYS H H 1 8.405 0.03 . . . . . . . 481 CYS H . 50603 1 303 . 1 . 1 67 67 CYS C C 13 176.984 0.00 . . . . . . . 481 CYS C . 50603 1 304 . 1 . 1 67 67 CYS CA C 13 63.296 0.06 . . . . . . . 481 CYS CA . 50603 1 305 . 1 . 1 67 67 CYS CB C 13 27.815 0.00 . . . . . . . 481 CYS CB . 50603 1 306 . 1 . 1 67 67 CYS N N 15 119.859 0.08 . . . . . . . 481 CYS N . 50603 1 307 . 1 . 1 68 68 LEU H H 1 7.899 0.02 . . . . . . . 482 LEU H . 50603 1 308 . 1 . 1 68 68 LEU C C 13 182.328 0.00 . . . . . . . 482 LEU C . 50603 1 309 . 1 . 1 68 68 LEU CA C 13 57.127 0.02 . . . . . . . 482 LEU CA . 50603 1 310 . 1 . 1 68 68 LEU CB C 13 40.291 0.00 . . . . . . . 482 LEU CB . 50603 1 311 . 1 . 1 68 68 LEU N N 15 119.231 0.04 . . . . . . . 482 LEU N . 50603 1 312 . 1 . 1 69 69 GLN H H 1 8.782 0.04 . . . . . . . 483 GLN H . 50603 1 313 . 1 . 1 69 69 GLN C C 13 177.833 0.00 . . . . . . . 483 GLN C . 50603 1 314 . 1 . 1 69 69 GLN CA C 13 58.167 0.03 . . . . . . . 483 GLN CA . 50603 1 315 . 1 . 1 69 69 GLN CB C 13 27.605 0.06 . . . . . . . 483 GLN CB . 50603 1 316 . 1 . 1 69 69 GLN N N 15 122.556 0.03 . . . . . . . 483 GLN N . 50603 1 317 . 1 . 1 70 70 ALA H H 1 7.957 0.03 . . . . . . . 484 ALA H . 50603 1 318 . 1 . 1 70 70 ALA C C 13 176.735 0.00 . . . . . . . 484 ALA C . 50603 1 319 . 1 . 1 70 70 ALA CA C 13 52.454 0.06 . . . . . . . 484 ALA CA . 50603 1 320 . 1 . 1 70 70 ALA CB C 13 17.612 0.00 . . . . . . . 484 ALA CB . 50603 1 321 . 1 . 1 70 70 ALA N N 15 119.791 0.01 . . . . . . . 484 ALA N . 50603 1 322 . 1 . 1 71 71 GLY H H 1 7.412 0.03 . . . . . . . 485 GLY H . 50603 1 323 . 1 . 1 71 71 GLY C C 13 175.134 0.00 . . . . . . . 485 GLY C . 50603 1 324 . 1 . 1 71 71 GLY CA C 13 43.886 0.03 . . . . . . . 485 GLY CA . 50603 1 325 . 1 . 1 71 71 GLY N N 15 102.375 0.03 . . . . . . . 485 GLY N . 50603 1 326 . 1 . 1 72 72 MET H H 1 7.586 0.03 . . . . . . . 486 MET H . 50603 1 327 . 1 . 1 72 72 MET C C 13 175.834 0.00 . . . . . . . 486 MET C . 50603 1 328 . 1 . 1 72 72 MET CA C 13 57.258 0.06 . . . . . . . 486 MET CA . 50603 1 329 . 1 . 1 72 72 MET CB C 13 31.554 0.04 . . . . . . . 486 MET CB . 50603 1 330 . 1 . 1 72 72 MET N N 15 120.708 0.03 . . . . . . . 486 MET N . 50603 1 331 . 1 . 1 73 73 ASN H H 1 8.507 0.02 . . . . . . . 487 ASN H . 50603 1 332 . 1 . 1 73 73 ASN C C 13 174.347 0.00 . . . . . . . 487 ASN C . 50603 1 333 . 1 . 1 73 73 ASN CA C 13 52.894 0.11 . . . . . . . 487 ASN CA . 50603 1 334 . 1 . 1 73 73 ASN CB C 13 40.968 0.00 . . . . . . . 487 ASN CB . 50603 1 335 . 1 . 1 73 73 ASN N N 15 118.392 0.03 . . . . . . . 487 ASN N . 50603 1 336 . 1 . 1 74 74 LEU H H 1 9.046 0.03 . . . . . . . 488 LEU H . 50603 1 337 . 1 . 1 74 74 LEU C C 13 177.439 0.00 . . . . . . . 488 LEU C . 50603 1 338 . 1 . 1 74 74 LEU CA C 13 56.151 0.00 . . . . . . . 488 LEU CA . 50603 1 339 . 1 . 1 74 74 LEU CB C 13 41.460 0.20 . . . . . . . 488 LEU CB . 50603 1 340 . 1 . 1 74 74 LEU N N 15 125.603 0.02 . . . . . . . 488 LEU N . 50603 1 341 . 1 . 1 75 75 GLU H H 1 8.402 0.03 . . . . . . . 489 GLU H . 50603 1 342 . 1 . 1 75 75 GLU C C 13 176.254 0.00 . . . . . . . 489 GLU C . 50603 1 343 . 1 . 1 75 75 GLU CA C 13 56.199 0.03 . . . . . . . 489 GLU CA . 50603 1 344 . 1 . 1 75 75 GLU CB C 13 28.965 0.02 . . . . . . . 489 GLU CB . 50603 1 345 . 1 . 1 75 75 GLU N N 15 120.190 0.05 . . . . . . . 489 GLU N . 50603 1 346 . 1 . 1 76 76 ALA H H 1 8.066 0.02 . . . . . . . 490 ALA H . 50603 1 347 . 1 . 1 76 76 ALA C C 13 177.589 0.00 . . . . . . . 490 ALA C . 50603 1 348 . 1 . 1 76 76 ALA CA C 13 52.312 0.04 . . . . . . . 490 ALA CA . 50603 1 349 . 1 . 1 76 76 ALA CB C 13 17.672 0.06 . . . . . . . 490 ALA CB . 50603 1 350 . 1 . 1 76 76 ALA N N 15 124.747 0.03 . . . . . . . 490 ALA N . 50603 1 351 . 1 . 1 77 77 ARG H H 1 8.373 0.03 . . . . . . . 491 ARG H . 50603 1 352 . 1 . 1 77 77 ARG C C 13 176.595 0.00 . . . . . . . 491 ARG C . 50603 1 353 . 1 . 1 77 77 ARG CA C 13 55.847 0.03 . . . . . . . 491 ARG CA . 50603 1 354 . 1 . 1 77 77 ARG CB C 13 29.558 0.00 . . . . . . . 491 ARG CB . 50603 1 355 . 1 . 1 77 77 ARG N N 15 120.424 0.03 . . . . . . . 491 ARG N . 50603 1 356 . 1 . 1 78 78 LYS H H 1 8.340 0.01 . . . . . . . 492 LYS H . 50603 1 357 . 1 . 1 78 78 LYS C C 13 176.849 0.00 . . . . . . . 492 LYS C . 50603 1 358 . 1 . 1 78 78 LYS CA C 13 55.665 0.21 . . . . . . . 492 LYS CA . 50603 1 359 . 1 . 1 78 78 LYS N N 15 123.179 0.06 . . . . . . . 492 LYS N . 50603 1 360 . 1 . 1 79 79 THR H H 1 8.076 0.01 . . . . . . . 493 THR H . 50603 1 361 . 1 . 1 79 79 THR C C 13 174.339 0.00 . . . . . . . 493 THR C . 50603 1 362 . 1 . 1 79 79 THR CA C 13 61.259 0.07 . . . . . . . 493 THR CA . 50603 1 363 . 1 . 1 79 79 THR CB C 13 69.441 0.00 . . . . . . . 493 THR CB . 50603 1 364 . 1 . 1 79 79 THR N N 15 116.302 0.08 . . . . . . . 493 THR N . 50603 1 365 . 1 . 1 80 80 LYS H H 1 8.330 0.01 . . . . . . . 494 LYS H . 50603 1 366 . 1 . 1 80 80 LYS C C 13 176.324 0.00 . . . . . . . 494 LYS C . 50603 1 367 . 1 . 1 80 80 LYS CA C 13 55.794 0.09 . . . . . . . 494 LYS CA . 50603 1 368 . 1 . 1 80 80 LYS CB C 13 32.175 0.00 . . . . . . . 494 LYS CB . 50603 1 369 . 1 . 1 80 80 LYS N N 15 124.875 0.06 . . . . . . . 494 LYS N . 50603 1 370 . 1 . 1 81 81 LYS H H 1 8.360 0.01 . . . . . . . 495 LYS H . 50603 1 371 . 1 . 1 81 81 LYS C C 13 176.414 0.00 . . . . . . . 495 LYS C . 50603 1 372 . 1 . 1 81 81 LYS CA C 13 55.715 0.07 . . . . . . . 495 LYS CA . 50603 1 373 . 1 . 1 81 81 LYS CB C 13 31.912 0.00 . . . . . . . 495 LYS CB . 50603 1 374 . 1 . 1 81 81 LYS N N 15 124.433 0.10 . . . . . . . 495 LYS N . 50603 1 375 . 1 . 1 82 82 LYS H H 1 8.286 0.03 . . . . . . . 496 LYS H . 50603 1 376 . 1 . 1 82 82 LYS C C 13 176.361 0.00 . . . . . . . 496 LYS C . 50603 1 377 . 1 . 1 82 82 LYS CA C 13 55.723 0.09 . . . . . . . 496 LYS CA . 50603 1 378 . 1 . 1 82 82 LYS CB C 13 31.984 0.15 . . . . . . . 496 LYS CB . 50603 1 379 . 1 . 1 82 82 LYS N N 15 124.068 0.02 . . . . . . . 496 LYS N . 50603 1 380 . 1 . 1 83 83 ILE H H 1 8.210 0.02 . . . . . . . 497 ILE H . 50603 1 381 . 1 . 1 83 83 ILE C C 13 176.274 0.00 . . . . . . . 497 ILE C . 50603 1 382 . 1 . 1 83 83 ILE CA C 13 60.432 0.10 . . . . . . . 497 ILE CA . 50603 1 383 . 1 . 1 83 83 ILE CB C 13 37.862 0.00 . . . . . . . 497 ILE CB . 50603 1 384 . 1 . 1 83 83 ILE N N 15 124.043 0.02 . . . . . . . 497 ILE N . 50603 1 385 . 1 . 1 84 84 LYS H H 1 8.375 0.02 . . . . . . . 498 LYS H . 50603 1 386 . 1 . 1 84 84 LYS C C 13 176.892 0.00 . . . . . . . 498 LYS C . 50603 1 387 . 1 . 1 84 84 LYS CA C 13 56.438 0.11 . . . . . . . 498 LYS CA . 50603 1 388 . 1 . 1 84 84 LYS CB C 13 31.989 0.00 . . . . . . . 498 LYS CB . 50603 1 389 . 1 . 1 84 84 LYS N N 15 126.523 0.03 . . . . . . . 498 LYS N . 50603 1 390 . 1 . 1 85 85 GLY H H 1 8.376 0.01 . . . . . . . 499 GLY H . 50603 1 391 . 1 . 1 85 85 GLY C C 13 173.759 0.00 . . . . . . . 499 GLY C . 50603 1 392 . 1 . 1 85 85 GLY CA C 13 44.625 0.06 . . . . . . . 499 GLY CA . 50603 1 393 . 1 . 1 85 85 GLY N N 15 111.504 0.04 . . . . . . . 499 GLY N . 50603 1 394 . 1 . 1 86 86 ILE H H 1 7.927 0.02 . . . . . . . 500 ILE H . 50603 1 395 . 1 . 1 86 86 ILE C C 13 175.629 0.00 . . . . . . . 500 ILE C . 50603 1 396 . 1 . 1 86 86 ILE CA C 13 60.739 0.02 . . . . . . . 500 ILE CA . 50603 1 397 . 1 . 1 86 86 ILE CB C 13 37.765 0.00 . . . . . . . 500 ILE CB . 50603 1 398 . 1 . 1 86 86 ILE N N 15 120.803 0.01 . . . . . . . 500 ILE N . 50603 1 399 . 1 . 1 87 87 GLN H H 1 7.982 0.02 . . . . . . . 501 GLN H . 50603 1 400 . 1 . 1 87 87 GLN CA C 13 57.012 0.00 . . . . . . . 501 GLN CA . 50603 1 401 . 1 . 1 87 87 GLN CB C 13 29.416 0.00 . . . . . . . 501 GLN CB . 50603 1 402 . 1 . 1 87 87 GLN N N 15 129.400 0.01 . . . . . . . 501 GLN N . 50603 1 stop_ save_