data_30008 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30008 _Entry.Title ; Quantitative characterization of configurational space sampled by HIV-1 nucleocapsid using solution NMR and X-ray scattering ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-02-05 _Entry.Accession_date 2016-02-05 _Entry.Last_release_date 2016-03-28 _Entry.Original_release_date 2016-03-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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 L. Deshmukh L. . . . 30008 2 C. Schwieters C. D. . . 30008 3 A. Grishaev A. . . . 30008 4 G. Clore G. M. . . 30008 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'VIRAL PROTEIN' . 30008 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30008 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 125 30008 '15N chemical shifts' 42 30008 '1H chemical shifts' 42 30008 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 . . 2016-06-17 . original BMRB . 30008 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5I1R 'BMRB Entry Tracking System' 30008 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30008 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26946052 _Citation.Full_citation . _Citation.Title ; Quantitative characterization of configurational space sampled by HIV-1 nucleocapsid using solution NMR, X-ray scattering and protein engineering ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemphyschem _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 1548 _Citation.Page_last 1552 _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 L. Deshmukh L. . . . 30008 1 2 C. Schwieters C. D. . . 30008 1 3 A. Grishaev A. . . . 30008 1 4 G. Clore G. M. . . 30008 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30008 _Assembly.ID 1 _Assembly.Name 'Nucleocapsid protein p7' _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 entity_1 1 $entity_1 A A yes . . . . . . 30008 1 2 entity_ZN 2 $entity_ZN B B no . . . . . . 30008 1 3 entity_ZN 2 $entity_ZN C C no . . . . . . 30008 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 entity_1 1 CYS 15 15 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . entity_1 392 CYS SG . 'ZINC ION' 1 ZN ZN 30008 1 2 coordination single . 1 entity_1 1 CYS 18 18 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . entity_1 395 CYS SG . 'ZINC ION' 1 ZN ZN 30008 1 3 coordination single . 1 entity_1 1 CYS 28 28 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . entity_1 405 CYS SG . 'ZINC ION' 1 ZN ZN 30008 1 4 coordination single . 1 entity_1 1 CYS 36 36 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . entity_1 413 CYS SG . 'ZINC ION' 1 ZN ZN 30008 1 5 coordination single . 1 entity_1 1 CYS 39 39 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . entity_1 416 CYS SG . 'ZINC ION' 1 ZN ZN 30008 1 6 coordination single . 1 entity_1 1 CYS 49 49 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . entity_1 426 CYS SG . 'ZINC ION' 1 ZN ZN 30008 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30008 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Nucleocapsid protein p7' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQRGNFRNQRKIVKCFNCGK EGHTARNCRAPRKKGCWKCG KEGHQMKDCTERQAN ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6442.522 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'zinc atoms' _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 Pr55Gag na 30008 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 1 378 MET . 30008 1 2 379 GLN . 30008 1 3 380 ARG . 30008 1 4 381 GLY . 30008 1 5 382 ASN . 30008 1 6 383 PHE . 30008 1 7 384 ARG . 30008 1 8 385 ASN . 30008 1 9 386 GLN . 30008 1 10 387 ARG . 30008 1 11 388 LYS . 30008 1 12 389 ILE . 30008 1 13 390 VAL . 30008 1 14 391 LYS . 30008 1 15 392 CYS . 30008 1 16 393 PHE . 30008 1 17 394 ASN . 30008 1 18 395 CYS . 30008 1 19 396 GLY . 30008 1 20 397 LYS . 30008 1 21 398 GLU . 30008 1 22 399 GLY . 30008 1 23 400 HIS . 30008 1 24 401 THR . 30008 1 25 402 ALA . 30008 1 26 403 ARG . 30008 1 27 404 ASN . 30008 1 28 405 CYS . 30008 1 29 406 ARG . 30008 1 30 407 ALA . 30008 1 31 408 PRO . 30008 1 32 409 ARG . 30008 1 33 410 LYS . 30008 1 34 411 LYS . 30008 1 35 412 GLY . 30008 1 36 413 CYS . 30008 1 37 414 TRP . 30008 1 38 415 LYS . 30008 1 39 416 CYS . 30008 1 40 417 GLY . 30008 1 41 418 LYS . 30008 1 42 419 GLU . 30008 1 43 420 GLY . 30008 1 44 421 HIS . 30008 1 45 422 GLN . 30008 1 46 423 MET . 30008 1 47 424 LYS . 30008 1 48 425 ASP . 30008 1 49 426 CYS . 30008 1 50 427 THR . 30008 1 51 428 GLU . 30008 1 52 429 ARG . 30008 1 53 430 GLN . 30008 1 54 431 ALA . 30008 1 55 432 ASN . 30008 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 . MET 1 1 30008 1 . GLN 2 2 30008 1 . ARG 3 3 30008 1 . GLY 4 4 30008 1 . ASN 5 5 30008 1 . PHE 6 6 30008 1 . ARG 7 7 30008 1 . ASN 8 8 30008 1 . GLN 9 9 30008 1 . ARG 10 10 30008 1 . LYS 11 11 30008 1 . ILE 12 12 30008 1 . VAL 13 13 30008 1 . LYS 14 14 30008 1 . CYS 15 15 30008 1 . PHE 16 16 30008 1 . ASN 17 17 30008 1 . CYS 18 18 30008 1 . GLY 19 19 30008 1 . LYS 20 20 30008 1 . GLU 21 21 30008 1 . GLY 22 22 30008 1 . HIS 23 23 30008 1 . THR 24 24 30008 1 . ALA 25 25 30008 1 . ARG 26 26 30008 1 . ASN 27 27 30008 1 . CYS 28 28 30008 1 . ARG 29 29 30008 1 . ALA 30 30 30008 1 . PRO 31 31 30008 1 . ARG 32 32 30008 1 . LYS 33 33 30008 1 . LYS 34 34 30008 1 . GLY 35 35 30008 1 . CYS 36 36 30008 1 . TRP 37 37 30008 1 . LYS 38 38 30008 1 . CYS 39 39 30008 1 . GLY 40 40 30008 1 . LYS 41 41 30008 1 . GLU 42 42 30008 1 . GLY 43 43 30008 1 . HIS 44 44 30008 1 . GLN 45 45 30008 1 . MET 46 46 30008 1 . LYS 47 47 30008 1 . ASP 48 48 30008 1 . CYS 49 49 30008 1 . THR 50 50 30008 1 . GLU 51 51 30008 1 . ARG 52 52 30008 1 . GLN 53 53 30008 1 . ALA 54 54 30008 1 . ASN 55 55 30008 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30008 _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 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 30008 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 30008 2 ZN 'Three letter code' 30008 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 30008 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 30008 _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 . 11706 organism . 'Human immunodeficiency virus type 1 (HXB2 ISOLATE)' HIV-1 . . Viruses . Retroviruses HIV-1 'isolate HXB2' . . . . . . . . . . gag . 30008 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 30008 _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' . . 562 Escherichia coli . . . plasmid . . pET11a . . . 30008 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 30008 _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 30008 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30008 ZN [Zn++] SMILES CACTVS 3.341 30008 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30008 ZN [Zn+2] SMILES ACDLabs 10.04 30008 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30008 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30008 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 30008 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30008 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 . 30008 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30008 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2 mM [U-13C; U-15N; U-2H] Nucleocapsid protein of human immunodeficiency virus 1 (HIV-1), 50 mM sodium chloride, 20 mM sodium phosphate, 1 mM Dithiothreitol, 0.1 mM zinc chloride, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 Dithiothreitol 'natural abundance' . . . . . . 1 . . mM . . . . 30008 1 2 'Nucleocapsid protein of human immunodeficiency virus 1 (HIV-1)' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.2 . . mM . . . . 30008 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30008 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30008 1 5 'zinc chloride' 'natural abundance' . . . . . . 0.1 . . mM . . . . 30008 1 6 H2O 'natural abundance' . . . . . . 93 . . % . . . . 30008 1 7 D2O 'natural abundance' . . . . . . 7 . . % . . . . 30008 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30008 _Sample.ID 2 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.2 mM [U-13C; U-15N; U-2H] Nucleocapsid protein of human immunodeficiency virus 1 (HIV-1), 50 mM sodium chloride, 20 mM sodium phosphate, 1 mM Dithiothreitol, 0.1 mM zinc chloride, 5 % neutral bicelles, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 Dithiothreitol 'natural abundance' . . . . . . 1 . . mM . . . . 30008 2 2 'Nucleocapsid protein of human immunodeficiency virus 1 (HIV-1)' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.2 . . mM . . . . 30008 2 3 'neutral bicelles' 'natural abundance' . . . . . . 5 . . % . . . . 30008 2 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30008 2 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30008 2 6 'zinc chloride' 'natural abundance' . . . . . . 0.1 . . mM . . . . 30008 2 7 H2O 'natural abundance' . . . . . . 93 . . % . . . . 30008 2 8 D2O 'natural abundance' . . . . . . 7 . . % . . . . 30008 2 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 30008 _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' 50 . mM 30008 1 pH 6.5 . pH 30008 1 pressure 1 . atm 30008 1 temperature 308 . K 30008 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30008 _Software.ID 1 _Software.Name Analysis _Software.Version 2.2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'W. F. Vranken, W. Boucher, T. J. Stevens, R. H. Fogh, A. Pajon, M. Llinas, E. L. Ulrich, J. L. Markley, J. Ionides, E. D. Laue' . . 30008 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30008 1 'peak picking' 30008 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30008 _Software.ID 2 _Software.Name Xplor-NIH _Software.Version 2.41 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'C. D. Schwieters, J. J. Kuszewski, N. Tjandra, G. M. Clore' . . 30008 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30008 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 30008 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 30008 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30008 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 30008 1 2 spectrometer_2 Bruker Avance . 800 . . . 30008 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 30008 _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 . . . . . . . . . . . . . . . . 30008 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30008 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30008 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30008 1 5 '2D ARTSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 30008 1 6 "3D Quntitaive HNCO - NC'" no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30008 1 7 "3D Quntitaive HNCO - CaC'" no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30008 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 30008 _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 water protons . . . . ppm 4.78 internal indirect 0.25144953 . . . . . 30008 1 H 1 water protons . . . . ppm 4.78 internal direct 1 . . . . . 30008 1 N 15 water protons . . . . ppm 4.78 internal indirect 0.25144953 . . . . . 30008 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 30008 _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 $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 HSQC' . . . 30008 1 2 '3D HNCO' . . . 30008 1 3 '3D HNCA' . . . 30008 1 4 '3D HNCACB' . . . 30008 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 . . 30008 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 10 10 ARG C C 13 175.936 0.000 . . . . 1 A 387 ARG C . 30008 1 2 . 1 1 11 11 LYS N N 15 123.895 0.074 . . . . 1 A 388 LYS N . 30008 1 3 . 1 1 11 11 LYS H H 1 8.204 0.001 . . . . 1 A 388 LYS H . 30008 1 4 . 1 1 11 11 LYS CA C 13 55.697 0.031 . . . . 1 A 388 LYS CA . 30008 1 5 . 1 1 11 11 LYS CB C 13 31.963 0.021 . . . . 1 A 388 LYS CB . 30008 1 6 . 1 1 11 11 LYS C C 13 176.008 0.000 . . . . 1 A 388 LYS C . 30008 1 7 . 1 1 12 12 ILE N N 15 124.580 0.012 . . . . 1 A 389 ILE N . 30008 1 8 . 1 1 12 12 ILE H H 1 8.078 0.002 . . . . 1 A 389 ILE H . 30008 1 9 . 1 1 12 12 ILE CA C 13 60.093 0.002 . . . . 1 A 389 ILE CA . 30008 1 10 . 1 1 12 12 ILE CB C 13 37.828 0.004 . . . . 1 A 389 ILE CB . 30008 1 11 . 1 1 12 12 ILE C C 13 175.804 0.000 . . . . 1 A 389 ILE C . 30008 1 12 . 1 1 13 13 VAL N N 15 127.022 0.014 . . . . 1 A 390 VAL N . 30008 1 13 . 1 1 13 13 VAL H H 1 8.304 0.004 . . . . 1 A 390 VAL H . 30008 1 14 . 1 1 13 13 VAL CA C 13 61.281 0.005 . . . . 1 A 390 VAL CA . 30008 1 15 . 1 1 13 13 VAL CB C 13 31.862 0.011 . . . . 1 A 390 VAL CB . 30008 1 16 . 1 1 13 13 VAL C C 13 174.167 0.000 . . . . 1 A 390 VAL C . 30008 1 17 . 1 1 14 14 LYS N N 15 125.508 0.010 . . . . 1 A 391 LYS N . 30008 1 18 . 1 1 14 14 LYS H H 1 8.005 0.004 . . . . 1 A 391 LYS H . 30008 1 19 . 1 1 14 14 LYS CA C 13 54.411 0.000 . . . . 1 A 391 LYS CA . 30008 1 20 . 1 1 14 14 LYS CB C 13 34.412 0.003 . . . . 1 A 391 LYS CB . 30008 1 21 . 1 1 14 14 LYS C C 13 174.483 0.000 . . . . 1 A 391 LYS C . 30008 1 22 . 1 1 15 15 CYS N N 15 127.664 0.043 . . . . 1 A 392 CYS N . 30008 1 23 . 1 1 15 15 CYS H H 1 8.131 0.001 . . . . 1 A 392 CYS H . 30008 1 24 . 1 1 15 15 CYS CA C 13 58.892 0.043 . . . . 1 A 392 CYS CA . 30008 1 25 . 1 1 15 15 CYS CB C 13 29.471 0.012 . . . . 1 A 392 CYS CB . 30008 1 26 . 1 1 15 15 CYS C C 13 178.389 0.000 . . . . 1 A 392 CYS C . 30008 1 27 . 1 1 16 16 PHE N N 15 128.792 0.032 . . . . 1 A 393 PHE N . 30008 1 28 . 1 1 16 16 PHE H H 1 8.464 0.002 . . . . 1 A 393 PHE H . 30008 1 29 . 1 1 16 16 PHE CA C 13 58.695 0.010 . . . . 1 A 393 PHE CA . 30008 1 30 . 1 1 16 16 PHE CB C 13 37.969 0.010 . . . . 1 A 393 PHE CB . 30008 1 31 . 1 1 16 16 PHE C C 13 175.741 0.000 . . . . 1 A 393 PHE C . 30008 1 32 . 1 1 17 17 ASN N N 15 122.242 0.026 . . . . 1 A 394 ASN N . 30008 1 33 . 1 1 17 17 ASN H H 1 9.460 0.001 . . . . 1 A 394 ASN H . 30008 1 34 . 1 1 17 17 ASN CA C 13 56.361 0.000 . . . . 1 A 394 ASN CA . 30008 1 35 . 1 1 17 17 ASN CB C 13 39.567 0.001 . . . . 1 A 394 ASN CB . 30008 1 36 . 1 1 17 17 ASN C C 13 175.460 0.000 . . . . 1 A 394 ASN C . 30008 1 37 . 1 1 18 18 CYS N N 15 117.913 0.018 . . . . 1 A 395 CYS N . 30008 1 38 . 1 1 18 18 CYS H H 1 8.822 0.001 . . . . 1 A 395 CYS H . 30008 1 39 . 1 1 18 18 CYS CA C 13 58.266 0.013 . . . . 1 A 395 CYS CA . 30008 1 40 . 1 1 18 18 CYS CB C 13 31.683 0.002 . . . . 1 A 395 CYS CB . 30008 1 41 . 1 1 18 18 CYS C C 13 176.419 0.000 . . . . 1 A 395 CYS C . 30008 1 42 . 1 1 19 19 GLY N N 15 113.818 0.032 . . . . 1 A 396 GLY N . 30008 1 43 . 1 1 19 19 GLY H H 1 7.758 0.002 . . . . 1 A 396 GLY H . 30008 1 44 . 1 1 19 19 GLY CA C 13 45.803 0.004 . . . . 1 A 396 GLY CA . 30008 1 45 . 1 1 19 19 GLY C C 13 173.785 0.000 . . . . 1 A 396 GLY C . 30008 1 46 . 1 1 20 20 LYS N N 15 121.468 0.029 . . . . 1 A 397 LYS N . 30008 1 47 . 1 1 20 20 LYS H H 1 8.021 0.002 . . . . 1 A 397 LYS H . 30008 1 48 . 1 1 20 20 LYS CA C 13 55.629 0.005 . . . . 1 A 397 LYS CA . 30008 1 49 . 1 1 20 20 LYS CB C 13 32.891 0.003 . . . . 1 A 397 LYS CB . 30008 1 50 . 1 1 20 20 LYS C C 13 175.673 0.000 . . . . 1 A 397 LYS C . 30008 1 51 . 1 1 21 21 GLU N N 15 118.462 0.029 . . . . 1 A 398 GLU N . 30008 1 52 . 1 1 21 21 GLU H H 1 8.247 0.001 . . . . 1 A 398 GLU H . 30008 1 53 . 1 1 21 21 GLU CA C 13 55.521 0.017 . . . . 1 A 398 GLU CA . 30008 1 54 . 1 1 21 21 GLU CB C 13 30.157 0.009 . . . . 1 A 398 GLU CB . 30008 1 55 . 1 1 21 21 GLU C C 13 178.557 0.000 . . . . 1 A 398 GLU C . 30008 1 56 . 1 1 22 22 GLY N N 15 108.020 0.018 . . . . 1 A 399 GLY N . 30008 1 57 . 1 1 22 22 GLY H H 1 8.608 0.002 . . . . 1 A 399 GLY H . 30008 1 58 . 1 1 22 22 GLY CA C 13 45.243 0.008 . . . . 1 A 399 GLY CA . 30008 1 59 . 1 1 22 22 GLY C C 13 173.736 0.000 . . . . 1 A 399 GLY C . 30008 1 60 . 1 1 23 23 HIS N N 15 114.682 0.054 . . . . 1 A 400 HIS N . 30008 1 61 . 1 1 23 23 HIS H H 1 7.103 0.001 . . . . 1 A 400 HIS H . 30008 1 62 . 1 1 23 23 HIS CA C 13 54.862 0.004 . . . . 1 A 400 HIS CA . 30008 1 63 . 1 1 23 23 HIS CB C 13 29.523 0.000 . . . . 1 A 400 HIS CB . 30008 1 64 . 1 1 24 24 THR N N 15 106.713 0.029 . . . . 1 A 401 THR N . 30008 1 65 . 1 1 24 24 THR H H 1 8.084 0.003 . . . . 1 A 401 THR H . 30008 1 66 . 1 1 24 24 THR CA C 13 58.940 0.004 . . . . 1 A 401 THR CA . 30008 1 67 . 1 1 24 24 THR CB C 13 71.355 0.001 . . . . 1 A 401 THR CB . 30008 1 68 . 1 1 24 24 THR C C 13 176.414 0.000 . . . . 1 A 401 THR C . 30008 1 69 . 1 1 25 25 ALA N N 15 123.372 0.039 . . . . 1 A 402 ALA N . 30008 1 70 . 1 1 25 25 ALA H H 1 8.708 0.001 . . . . 1 A 402 ALA H . 30008 1 71 . 1 1 25 25 ALA CA C 13 55.255 0.024 . . . . 1 A 402 ALA CA . 30008 1 72 . 1 1 25 25 ALA CB C 13 17.871 0.029 . . . . 1 A 402 ALA CB . 30008 1 73 . 1 1 25 25 ALA C C 13 180.069 0.000 . . . . 1 A 402 ALA C . 30008 1 74 . 1 1 26 26 ARG N N 15 117.150 0.008 . . . . 1 A 403 ARG N . 30008 1 75 . 1 1 26 26 ARG H H 1 7.965 0.000 . . . . 1 A 403 ARG H . 30008 1 76 . 1 1 26 26 ARG CA C 13 57.946 0.022 . . . . 1 A 403 ARG CA . 30008 1 77 . 1 1 26 26 ARG CB C 13 28.913 0.020 . . . . 1 A 403 ARG CB . 30008 1 78 . 1 1 26 26 ARG C C 13 176.744 0.000 . . . . 1 A 403 ARG C . 30008 1 79 . 1 1 27 27 ASN N N 15 115.730 0.026 . . . . 1 A 404 ASN N . 30008 1 80 . 1 1 27 27 ASN H H 1 7.762 0.003 . . . . 1 A 404 ASN H . 30008 1 81 . 1 1 27 27 ASN CA C 13 51.774 0.005 . . . . 1 A 404 ASN CA . 30008 1 82 . 1 1 27 27 ASN CB C 13 39.334 0.008 . . . . 1 A 404 ASN CB . 30008 1 83 . 1 1 27 27 ASN C C 13 173.536 0.000 . . . . 1 A 404 ASN C . 30008 1 84 . 1 1 28 28 CYS N N 15 124.065 0.030 . . . . 1 A 405 CYS N . 30008 1 85 . 1 1 28 28 CYS H H 1 7.381 0.002 . . . . 1 A 405 CYS H . 30008 1 86 . 1 1 28 28 CYS CA C 13 61.660 0.000 . . . . 1 A 405 CYS CA . 30008 1 87 . 1 1 28 28 CYS CB C 13 30.172 0.000 . . . . 1 A 405 CYS CB . 30008 1 88 . 1 1 29 29 ARG CA C 13 54.982 0.000 . . . . 1 A 406 ARG CA . 30008 1 89 . 1 1 29 29 ARG CB C 13 29.330 0.000 . . . . 1 A 406 ARG CB . 30008 1 90 . 1 1 29 29 ARG C C 13 175.951 0.000 . . . . 1 A 406 ARG C . 30008 1 91 . 1 1 30 30 ALA N N 15 128.529 0.018 . . . . 1 A 407 ALA N . 30008 1 92 . 1 1 30 30 ALA H H 1 8.636 0.002 . . . . 1 A 407 ALA H . 30008 1 93 . 1 1 30 30 ALA CA C 13 50.593 0.000 . . . . 1 A 407 ALA CA . 30008 1 94 . 1 1 30 30 ALA CB C 13 17.338 0.000 . . . . 1 A 407 ALA CB . 30008 1 95 . 1 1 31 31 PRO CA C 13 62.497 0.000 . . . . 1 A 408 PRO CA . 30008 1 96 . 1 1 31 31 PRO CB C 13 30.980 0.000 . . . . 1 A 408 PRO CB . 30008 1 97 . 1 1 31 31 PRO C C 13 176.984 0.000 . . . . 1 A 408 PRO C . 30008 1 98 . 1 1 32 32 ARG N N 15 123.246 0.001 . . . . 1 A 409 ARG N . 30008 1 99 . 1 1 32 32 ARG H H 1 8.297 0.003 . . . . 1 A 409 ARG H . 30008 1 100 . 1 1 32 32 ARG CA C 13 55.608 0.037 . . . . 1 A 409 ARG CA . 30008 1 101 . 1 1 32 32 ARG CB C 13 29.553 0.002 . . . . 1 A 409 ARG CB . 30008 1 102 . 1 1 32 32 ARG C C 13 176.896 0.000 . . . . 1 A 409 ARG C . 30008 1 103 . 1 1 33 33 LYS N N 15 126.173 0.007 . . . . 1 A 410 LYS N . 30008 1 104 . 1 1 33 33 LYS H H 1 8.493 0.005 . . . . 1 A 410 LYS H . 30008 1 105 . 1 1 33 33 LYS CA C 13 55.851 0.005 . . . . 1 A 410 LYS CA . 30008 1 106 . 1 1 33 33 LYS CB C 13 32.233 0.001 . . . . 1 A 410 LYS CB . 30008 1 107 . 1 1 33 33 LYS C C 13 176.368 0.000 . . . . 1 A 410 LYS C . 30008 1 108 . 1 1 34 34 LYS N N 15 123.326 0.011 . . . . 1 A 411 LYS N . 30008 1 109 . 1 1 34 34 LYS H H 1 8.273 0.006 . . . . 1 A 411 LYS H . 30008 1 110 . 1 1 34 34 LYS CA C 13 55.905 0.026 . . . . 1 A 411 LYS CA . 30008 1 111 . 1 1 34 34 LYS CB C 13 32.365 0.007 . . . . 1 A 411 LYS CB . 30008 1 112 . 1 1 34 34 LYS C C 13 176.484 0.000 . . . . 1 A 411 LYS C . 30008 1 113 . 1 1 35 35 GLY N N 15 109.471 0.011 . . . . 1 A 412 GLY N . 30008 1 114 . 1 1 35 35 GLY H H 1 8.017 0.003 . . . . 1 A 412 GLY H . 30008 1 115 . 1 1 35 35 GLY CA C 13 44.003 0.002 . . . . 1 A 412 GLY CA . 30008 1 116 . 1 1 35 35 GLY C C 13 172.676 0.000 . . . . 1 A 412 GLY C . 30008 1 117 . 1 1 36 36 CYS N N 15 124.748 0.038 . . . . 1 A 413 CYS N . 30008 1 118 . 1 1 36 36 CYS H H 1 8.059 0.003 . . . . 1 A 413 CYS H . 30008 1 119 . 1 1 36 36 CYS CA C 13 59.407 0.021 . . . . 1 A 413 CYS CA . 30008 1 120 . 1 1 36 36 CYS CB C 13 29.757 0.080 . . . . 1 A 413 CYS CB . 30008 1 121 . 1 1 36 36 CYS C C 13 178.691 0.000 . . . . 1 A 413 CYS C . 30008 1 122 . 1 1 37 37 TRP N N 15 129.789 0.031 . . . . 1 A 414 TRP N . 30008 1 123 . 1 1 37 37 TRP H H 1 8.275 0.003 . . . . 1 A 414 TRP H . 30008 1 124 . 1 1 37 37 TRP CA C 13 58.134 0.029 . . . . 1 A 414 TRP CA . 30008 1 125 . 1 1 37 37 TRP CB C 13 28.878 0.008 . . . . 1 A 414 TRP CB . 30008 1 126 . 1 1 37 37 TRP C C 13 176.463 0.000 . . . . 1 A 414 TRP C . 30008 1 127 . 1 1 38 38 LYS N N 15 123.318 0.026 . . . . 1 A 415 LYS N . 30008 1 128 . 1 1 38 38 LYS H H 1 9.229 0.002 . . . . 1 A 415 LYS H . 30008 1 129 . 1 1 38 38 LYS CA C 13 58.473 0.031 . . . . 1 A 415 LYS CA . 30008 1 130 . 1 1 38 38 LYS CB C 13 32.750 0.003 . . . . 1 A 415 LYS CB . 30008 1 131 . 1 1 38 38 LYS C C 13 177.249 0.000 . . . . 1 A 415 LYS C . 30008 1 132 . 1 1 39 39 CYS N N 15 117.575 0.024 . . . . 1 A 416 CYS N . 30008 1 133 . 1 1 39 39 CYS H H 1 8.403 0.001 . . . . 1 A 416 CYS H . 30008 1 134 . 1 1 39 39 CYS CA C 13 58.297 0.022 . . . . 1 A 416 CYS CA . 30008 1 135 . 1 1 39 39 CYS CB C 13 31.942 0.009 . . . . 1 A 416 CYS CB . 30008 1 136 . 1 1 39 39 CYS C C 13 176.708 0.000 . . . . 1 A 416 CYS C . 30008 1 137 . 1 1 40 40 GLY N N 15 114.141 0.033 . . . . 1 A 417 GLY N . 30008 1 138 . 1 1 40 40 GLY H H 1 8.041 0.001 . . . . 1 A 417 GLY H . 30008 1 139 . 1 1 40 40 GLY CA C 13 45.797 0.002 . . . . 1 A 417 GLY CA . 30008 1 140 . 1 1 40 40 GLY C C 13 174.138 0.000 . . . . 1 A 417 GLY C . 30008 1 141 . 1 1 41 41 LYS N N 15 122.690 0.030 . . . . 1 A 418 LYS N . 30008 1 142 . 1 1 41 41 LYS H H 1 8.325 0.001 . . . . 1 A 418 LYS H . 30008 1 143 . 1 1 41 41 LYS CA C 13 56.122 0.037 . . . . 1 A 418 LYS CA . 30008 1 144 . 1 1 41 41 LYS CB C 13 32.755 0.013 . . . . 1 A 418 LYS CB . 30008 1 145 . 1 1 41 41 LYS C C 13 176.389 0.000 . . . . 1 A 418 LYS C . 30008 1 146 . 1 1 42 42 GLU N N 15 119.157 0.021 . . . . 1 A 419 GLU N . 30008 1 147 . 1 1 42 42 GLU H H 1 8.345 0.003 . . . . 1 A 419 GLU H . 30008 1 148 . 1 1 42 42 GLU CA C 13 56.260 0.000 . . . . 1 A 419 GLU CA . 30008 1 149 . 1 1 42 42 GLU CB C 13 30.021 0.000 . . . . 1 A 419 GLU CB . 30008 1 150 . 1 1 43 43 GLY CA C 13 45.413 0.000 . . . . 1 A 420 GLY CA . 30008 1 151 . 1 1 43 43 GLY C C 13 173.649 0.000 . . . . 1 A 420 GLY C . 30008 1 152 . 1 1 44 44 HIS N N 15 113.525 0.007 . . . . 1 A 421 HIS N . 30008 1 153 . 1 1 44 44 HIS H H 1 7.074 0.000 . . . . 1 A 421 HIS H . 30008 1 154 . 1 1 44 44 HIS CA C 13 54.952 0.001 . . . . 1 A 421 HIS CA . 30008 1 155 . 1 1 44 44 HIS CB C 13 29.751 0.073 . . . . 1 A 421 HIS CB . 30008 1 156 . 1 1 45 45 GLN N N 15 117.421 0.026 . . . . 1 A 422 GLN N . 30008 1 157 . 1 1 45 45 GLN H H 1 8.787 0.003 . . . . 1 A 422 GLN H . 30008 1 158 . 1 1 45 45 GLN CA C 13 53.796 0.002 . . . . 1 A 422 GLN CA . 30008 1 159 . 1 1 45 45 GLN CB C 13 30.429 0.032 . . . . 1 A 422 GLN CB . 30008 1 160 . 1 1 45 45 GLN C C 13 177.774 0.000 . . . . 1 A 422 GLN C . 30008 1 161 . 1 1 46 46 MET N N 15 122.206 0.021 . . . . 1 A 423 MET N . 30008 1 162 . 1 1 46 46 MET H H 1 8.729 0.002 . . . . 1 A 423 MET H . 30008 1 163 . 1 1 46 46 MET CA C 13 59.545 0.007 . . . . 1 A 423 MET CA . 30008 1 164 . 1 1 46 46 MET CB C 13 31.991 0.002 . . . . 1 A 423 MET CB . 30008 1 165 . 1 1 46 46 MET C C 13 178.361 0.000 . . . . 1 A 423 MET C . 30008 1 166 . 1 1 47 47 LYS N N 15 118.826 0.014 . . . . 1 A 424 LYS N . 30008 1 167 . 1 1 47 47 LYS H H 1 8.369 0.003 . . . . 1 A 424 LYS H . 30008 1 168 . 1 1 47 47 LYS CA C 13 58.116 0.005 . . . . 1 A 424 LYS CA . 30008 1 169 . 1 1 47 47 LYS CB C 13 30.537 0.061 . . . . 1 A 424 LYS CB . 30008 1 170 . 1 1 47 47 LYS C C 13 176.175 0.000 . . . . 1 A 424 LYS C . 30008 1 171 . 1 1 48 48 ASP N N 15 118.081 0.023 . . . . 1 A 425 ASP N . 30008 1 172 . 1 1 48 48 ASP H H 1 7.757 0.002 . . . . 1 A 425 ASP H . 30008 1 173 . 1 1 48 48 ASP CA C 13 53.315 0.005 . . . . 1 A 425 ASP CA . 30008 1 174 . 1 1 48 48 ASP CB C 13 41.963 0.011 . . . . 1 A 425 ASP CB . 30008 1 175 . 1 1 48 48 ASP C C 13 175.003 0.000 . . . . 1 A 425 ASP C . 30008 1 176 . 1 1 49 49 CYS N N 15 123.976 0.030 . . . . 1 A 426 CYS N . 30008 1 177 . 1 1 49 49 CYS H H 1 7.484 0.002 . . . . 1 A 426 CYS H . 30008 1 178 . 1 1 49 49 CYS CA C 13 62.127 0.012 . . . . 1 A 426 CYS CA . 30008 1 179 . 1 1 49 49 CYS CB C 13 29.948 0.022 . . . . 1 A 426 CYS CB . 30008 1 180 . 1 1 49 49 CYS C C 13 177.109 0.000 . . . . 1 A 426 CYS C . 30008 1 181 . 1 1 50 50 THR N N 15 120.018 0.009 . . . . 1 A 427 THR N . 30008 1 182 . 1 1 50 50 THR H H 1 8.009 0.005 . . . . 1 A 427 THR H . 30008 1 183 . 1 1 50 50 THR CA C 13 61.264 0.001 . . . . 1 A 427 THR CA . 30008 1 184 . 1 1 50 50 THR CB C 13 68.822 0.029 . . . . 1 A 427 THR CB . 30008 1 185 . 1 1 50 50 THR C C 13 174.993 0.000 . . . . 1 A 427 THR C . 30008 1 186 . 1 1 51 51 GLU N N 15 125.847 0.006 . . . . 1 A 428 GLU N . 30008 1 187 . 1 1 51 51 GLU H H 1 8.524 0.002 . . . . 1 A 428 GLU H . 30008 1 188 . 1 1 51 51 GLU CA C 13 56.455 0.015 . . . . 1 A 428 GLU CA . 30008 1 189 . 1 1 51 51 GLU CB C 13 29.101 0.001 . . . . 1 A 428 GLU CB . 30008 1 190 . 1 1 51 51 GLU C C 13 176.539 0.000 . . . . 1 A 428 GLU C . 30008 1 191 . 1 1 52 52 ARG N N 15 123.045 0.007 . . . . 1 A 429 ARG N . 30008 1 192 . 1 1 52 52 ARG H H 1 8.232 0.006 . . . . 1 A 429 ARG H . 30008 1 193 . 1 1 52 52 ARG CA C 13 55.541 0.043 . . . . 1 A 429 ARG CA . 30008 1 194 . 1 1 52 52 ARG CB C 13 29.803 0.056 . . . . 1 A 429 ARG CB . 30008 1 195 . 1 1 52 52 ARG C C 13 176.138 0.000 . . . . 1 A 429 ARG C . 30008 1 196 . 1 1 53 53 GLN N N 15 122.201 0.024 . . . . 1 A 430 GLN N . 30008 1 197 . 1 1 53 53 GLN H H 1 8.312 0.004 . . . . 1 A 430 GLN H . 30008 1 198 . 1 1 53 53 GLN CA C 13 55.304 0.073 . . . . 1 A 430 GLN CA . 30008 1 199 . 1 1 53 53 GLN CB C 13 28.683 0.016 . . . . 1 A 430 GLN CB . 30008 1 200 . 1 1 53 53 GLN C C 13 175.420 0.000 . . . . 1 A 430 GLN C . 30008 1 201 . 1 1 54 54 ALA N N 15 126.519 0.014 . . . . 1 A 431 ALA N . 30008 1 202 . 1 1 54 54 ALA H H 1 8.239 0.004 . . . . 1 A 431 ALA H . 30008 1 203 . 1 1 54 54 ALA CA C 13 51.983 0.010 . . . . 1 A 431 ALA CA . 30008 1 204 . 1 1 54 54 ALA CB C 13 18.704 0.006 . . . . 1 A 431 ALA CB . 30008 1 205 . 1 1 54 54 ALA C C 13 176.434 0.000 . . . . 1 A 431 ALA C . 30008 1 206 . 1 1 55 55 ASN N N 15 123.920 0.020 . . . . 1 A 432 ASN N . 30008 1 207 . 1 1 55 55 ASN H H 1 7.865 0.004 . . . . 1 A 432 ASN H . 30008 1 208 . 1 1 55 55 ASN CA C 13 54.421 0.000 . . . . 1 A 432 ASN CA . 30008 1 209 . 1 1 55 55 ASN CB C 13 39.887 0.000 . . . . 1 A 432 ASN CB . 30008 1 stop_ save_