data_4559 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4559 _Entry.Title ; The NMR structure of the nucleocapsid protein from the mouse mammary tumor virus reveals unusual folding of the C-terminal zinc knuckle ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-12-13 _Entry.Accession_date 1999-12-14 _Entry.Last_release_date 2000-10-06 _Entry.Original_release_date 2000-10-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Daniel Klein . J . 4559 2 Philip Johnson . E . 4559 3 Eric Zollars . S . 4559 4 Roberto 'De Guzman' . N . 4559 5 Michael Summers . F . 4559 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4559 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 248 4559 '15N chemical shifts' 42 4559 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 . . 2000-10-06 1999-12-13 original author . 4559 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4559 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20143476 _Citation.DOI . _Citation.PubMed_ID 10677209 _Citation.Full_citation . _Citation.Title ; The NMR structure of the nucleocapsid protein from the mouse mammary tumor virus reveals unusual folding of the C-terminal zinc knuckle ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 39 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1604 _Citation.Page_last 1612 _Citation.Year 2000 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Daniel Klein . J . 4559 1 2 Philip Johnson . E . 4559 1 3 Eric Zollars . S . 4559 1 4 Roberto 'De Guzman' . N . 4559 1 5 Michael Summers . F . 4559 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MMTV_NC _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MMTV_NC _Assembly.Entry_ID 4559 _Assembly.ID 1 _Assembly.Name 'mouse mammary tumor virus nucleocapsid protein' _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 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4559 1 stop_ 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 'mmtv nc' 1 $mmtv_nc . . . native . . . . . 4559 1 2 'zinc ion 1' 2 $ZN . . . native . . . . . 4559 1 3 'zinc ion 2' 2 $ZN . . . native . . . . . 4559 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 . 1 CYS 3 3 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 4559 1 2 coordination single . 1 . 1 CYS 6 6 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 4559 1 3 coordination single . 1 . 1 HIS 11 11 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 4559 1 4 coordination single . 1 . 1 CYS 16 16 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 4559 1 5 coordination single . 1 . 1 CYS 30 30 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 4559 1 6 coordination single . 1 . 1 CYS 33 33 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 4559 1 7 coordination single . 1 . 1 HIS 38 38 NE2 . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 4559 1 8 coordination single . 1 . 1 CYS 43 43 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 4559 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'mouse mammary tumor virus nucleocapsid protein' system 4559 1 'MMTV NC' abbreviation 4559 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mmtv_nc _Entity.Sf_category entity _Entity.Sf_framecode mmtv_nc _Entity.Entry_ID 4559 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'mouse mammary tumor virus nucleocapsid protein' _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 ; PVCFSCGKTGHIKRDCKEEK GSKRAPPGLCPRCKKGYHWK SECKSKFDKDGNPLPPLETN ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all 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 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1DSV . "Structure Of The Mmtv Nucleocapsid Protein (C-Terminal Zinc Finger)" . . . . . 51.67 31 100.00 100.00 2.05e-12 . . . . 4559 1 2 no DBJ BAA03765 . "gag pro pol polyprotein [Mouse mammary tumor virus]" . . . . . 100.00 591 98.33 100.00 1.31e-33 . . . . 4559 1 3 no GB AAA66623 . "gag protein, partial [Mouse mammary tumor virus]" . . . . . 100.00 233 100.00 100.00 2.89e-35 . . . . 4559 1 4 no GB AAF31472 . "Gag [Exogenous mouse mammary tumor virus]" . . . . . 100.00 591 100.00 100.00 3.24e-34 . . . . 4559 1 5 no GB AAF31473 . "Gag-Pro [Exogenous mouse mammary tumor virus]" . . . . . 100.00 860 100.00 100.00 2.25e-33 . . . . 4559 1 6 no GB AAF31474 . "Gag-Pro-Pol [Exogenous mouse mammary tumor virus]" . . . . . 100.00 1755 100.00 100.00 1.21e-35 . . . . 4559 1 7 no SP P11283 . "RecName: Full=Gag-Pro-Pol polyprotein; Contains: RecName: Full=Matrix protein p10; Contains: RecName: Full=Phosphorylated prote" . . . . . 100.00 1755 100.00 100.00 1.21e-35 . . . . 4559 1 8 no SP P11284 . "RecName: Full=Gag polyprotein; Contains: RecName: Full=Matrix protein p10; Contains: RecName: Full=Phosphorylated protein pp21;" . . . . . 100.00 591 100.00 100.00 3.30e-34 . . . . 4559 1 9 no SP Q9IZT2 . "RecName: Full=Gag-Pro polyprotein; Contains: RecName: Full=Matrix protein p10; Contains: RecName: Full=Phosphorylated protein p" . . . . . 100.00 860 100.00 100.00 2.25e-33 . . . . 4559 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'mouse mammary tumor virus nucleocapsid protein' common 4559 1 'mmtv nc' abbreviation 4559 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 29 PRO . 4559 1 2 30 VAL . 4559 1 3 31 CYS . 4559 1 4 32 PHE . 4559 1 5 33 SER . 4559 1 6 34 CYS . 4559 1 7 35 GLY . 4559 1 8 36 LYS . 4559 1 9 37 THR . 4559 1 10 38 GLY . 4559 1 11 39 HIS . 4559 1 12 40 ILE . 4559 1 13 41 LYS . 4559 1 14 42 ARG . 4559 1 15 43 ASP . 4559 1 16 44 CYS . 4559 1 17 45 LYS . 4559 1 18 46 GLU . 4559 1 19 47 GLU . 4559 1 20 48 LYS . 4559 1 21 49 GLY . 4559 1 22 50 SER . 4559 1 23 51 LYS . 4559 1 24 52 ARG . 4559 1 25 53 ALA . 4559 1 26 54 PRO . 4559 1 27 55 PRO . 4559 1 28 56 GLY . 4559 1 29 57 LEU . 4559 1 30 58 CYS . 4559 1 31 59 PRO . 4559 1 32 60 ARG . 4559 1 33 61 CYS . 4559 1 34 62 LYS . 4559 1 35 63 LYS . 4559 1 36 64 GLY . 4559 1 37 65 TYR . 4559 1 38 66 HIS . 4559 1 39 67 TRP . 4559 1 40 68 LYS . 4559 1 41 69 SER . 4559 1 42 70 GLU . 4559 1 43 71 CYS . 4559 1 44 72 LYS . 4559 1 45 73 SER . 4559 1 46 74 LYS . 4559 1 47 75 PHE . 4559 1 48 76 ASP . 4559 1 49 77 LYS . 4559 1 50 78 ASP . 4559 1 51 79 GLY . 4559 1 52 80 ASN . 4559 1 53 81 PRO . 4559 1 54 82 LEU . 4559 1 55 83 PRO . 4559 1 56 84 PRO . 4559 1 57 85 LEU . 4559 1 58 86 GLU . 4559 1 59 87 THR . 4559 1 60 88 ASN . 4559 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PRO 1 1 4559 1 . VAL 2 2 4559 1 . CYS 3 3 4559 1 . PHE 4 4 4559 1 . SER 5 5 4559 1 . CYS 6 6 4559 1 . GLY 7 7 4559 1 . LYS 8 8 4559 1 . THR 9 9 4559 1 . GLY 10 10 4559 1 . HIS 11 11 4559 1 . ILE 12 12 4559 1 . LYS 13 13 4559 1 . ARG 14 14 4559 1 . ASP 15 15 4559 1 . CYS 16 16 4559 1 . LYS 17 17 4559 1 . GLU 18 18 4559 1 . GLU 19 19 4559 1 . LYS 20 20 4559 1 . GLY 21 21 4559 1 . SER 22 22 4559 1 . LYS 23 23 4559 1 . ARG 24 24 4559 1 . ALA 25 25 4559 1 . PRO 26 26 4559 1 . PRO 27 27 4559 1 . GLY 28 28 4559 1 . LEU 29 29 4559 1 . CYS 30 30 4559 1 . PRO 31 31 4559 1 . ARG 32 32 4559 1 . CYS 33 33 4559 1 . LYS 34 34 4559 1 . LYS 35 35 4559 1 . GLY 36 36 4559 1 . TYR 37 37 4559 1 . HIS 38 38 4559 1 . TRP 39 39 4559 1 . LYS 40 40 4559 1 . SER 41 41 4559 1 . GLU 42 42 4559 1 . CYS 43 43 4559 1 . LYS 44 44 4559 1 . SER 45 45 4559 1 . LYS 46 46 4559 1 . PHE 47 47 4559 1 . ASP 48 48 4559 1 . LYS 49 49 4559 1 . ASP 50 50 4559 1 . GLY 51 51 4559 1 . ASN 52 52 4559 1 . PRO 53 53 4559 1 . LEU 54 54 4559 1 . PRO 55 55 4559 1 . PRO 56 56 4559 1 . LEU 57 57 4559 1 . GLU 58 58 4559 1 . THR 59 59 4559 1 . ASN 60 60 4559 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 4559 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 4559 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 4559 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $mmtv_nc . 11633 organism . 'Mammalian type B retroviruses' 'Mammalian type B retroviruses' . . . . 'Mammalian type B retroviruses' . . . . . . . . . . . . . . . . . . . . . . 4559 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 4559 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $mmtv_nc . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4559 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 4559 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 15:19:31 2011 ; _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 [Zn+2] SMILES ACDLabs 10.04 4559 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4559 ZN [Zn++] SMILES CACTVS 3.341 4559 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4559 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4559 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 4559 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 4559 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 4559 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4559 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 . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4559 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4559 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'mouse mammary tumor virus nucleocapsid protein' [U-15N] . . 1 $mmtv_nc . . . . . mM . . . . 4559 1 2 acetate [U-2H] . . . . . . 25 . . mM . . . . 4559 1 3 NaCl . . . . . . . 25 . . mM . . . . 4559 1 4 ZnCl2 . . . . . . . 0.1 . . M . . . . 4559 1 5 BME . . . . . . . 0.1 . . mM . . . . 4559 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4559 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'mouse mammary tumor virus nucleocapsid protein' . . . 1 $mmtv_nc . . . . . mM . . . . 4559 2 2 acetate [U-2H] . . . . . . 25 . . mM . . . . 4559 2 3 NaCl . . . . . . . 25 . . mM . . . . 4559 2 4 ZnCl2 . . . . . . . 0.1 . . M . . . . 4559 2 5 BME . . . . . . . 0.1 . . mM . . . . 4559 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4559 _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 pH 7.0 . n/a 4559 1 temperature 298 . K 4559 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4559 _Software.ID 1 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 4559 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4559 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4559 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer GE _NMR_spectrometer.Model 'Omega PSG' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4559 _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 NMR_spectrometer1 Bruker DMX . 600 . . . 4559 1 2 NMR_spectrometer2 GE 'Omega PSG' . 600 . . . 4559 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 4559 _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 NOESY (50 and 200 ms)' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4559 1 2 '15N-edited NOESY-HSQC (m = 200 ms)' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4559 1 3 '15N,15N-edited HMQC-NOESY-HSQC (m = 120 ms)' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4559 1 4 '15N-edited TOCSY 70 ms clean-MLEV-17 mixing period' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4559 1 5 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4559 1 6 HNHB . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4559 1 7 '15N T1' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4559 1 8 '15N T2' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4559 1 9 '15N-{1H} NOE' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4559 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4559 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY (50 and 200 ms)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $DYANA _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4559 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '15N-edited NOESY-HSQC (m = 200 ms)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $DYANA _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4559 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '15N,15N-edited HMQC-NOESY-HSQC (m = 120 ms)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $DYANA _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4559 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '15N-edited TOCSY 70 ms clean-MLEV-17 mixing period' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $DYANA _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4559 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $DYANA _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4559 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $DYANA _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4559 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '15N T1' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $DYANA _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4559 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '15N T2' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $DYANA _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4559 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '15N-{1H} NOE' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $DYANA _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4559 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 4559 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4559 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_chemical_shift_set _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set _Assigned_chem_shift_list.Entry_ID 4559 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 4559 1 . . 2 $sample_2 . 4559 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PRO HA H 1 4.35 . . . . . . . . . . . 4559 1 2 . 1 1 1 1 PRO HB2 H 1 2.11 . . . . . . . . . . . 4559 1 3 . 1 1 1 1 PRO HB3 H 1 2.11 . . . . . . . . . . . 4559 1 4 . 1 1 1 1 PRO HG2 H 1 1.56 . . . . . . . . . . . 4559 1 5 . 1 1 1 1 PRO HG3 H 1 1.56 . . . . . . . . . . . 4559 1 6 . 1 1 1 1 PRO HD2 H 1 3.47 . . . . . . . . . . . 4559 1 7 . 1 1 1 1 PRO HD3 H 1 3.47 . . . . . . . . . . . 4559 1 8 . 1 1 2 2 VAL N N 15 119.7 . . . . . . . . . . . 4559 1 9 . 1 1 2 2 VAL H H 1 7.93 . . . . . . . . . . . 4559 1 10 . 1 1 2 2 VAL HA H 1 4.12 . . . . . . . . . . . 4559 1 11 . 1 1 2 2 VAL HB H 1 1.67 . . . . . . . . . . . 4559 1 12 . 1 1 2 2 VAL HG11 H 1 0.75 . . . . . . . . . . . 4559 1 13 . 1 1 2 2 VAL HG12 H 1 0.75 . . . . . . . . . . . 4559 1 14 . 1 1 2 2 VAL HG13 H 1 0.75 . . . . . . . . . . . 4559 1 15 . 1 1 2 2 VAL HG21 H 1 0.62 . . . . . . . . . . . 4559 1 16 . 1 1 2 2 VAL HG22 H 1 0.62 . . . . . . . . . . . 4559 1 17 . 1 1 2 2 VAL HG23 H 1 0.62 . . . . . . . . . . . 4559 1 18 . 1 1 3 3 CYS N N 15 129.4 . . . . . . . . . . . 4559 1 19 . 1 1 3 3 CYS H H 1 8.29 . . . . . . . . . . . 4559 1 20 . 1 1 3 3 CYS HA H 1 4.09 . . . . . . . . . . . 4559 1 21 . 1 1 3 3 CYS HB2 H 1 1.77 . . . . . . . . . . . 4559 1 22 . 1 1 3 3 CYS HB3 H 1 2.82 . . . . . . . . . . . 4559 1 23 . 1 1 4 4 PHE N N 15 128.7 . . . . . . . . . . . 4559 1 24 . 1 1 4 4 PHE H H 1 8.51 . . . . . . . . . . . 4559 1 25 . 1 1 4 4 PHE HA H 1 4.58 . . . . . . . . . . . 4559 1 26 . 1 1 4 4 PHE HB2 H 1 3.34 . . . . . . . . . . . 4559 1 27 . 1 1 4 4 PHE HB3 H 1 3.05 . . . . . . . . . . . 4559 1 28 . 1 1 4 4 PHE HD1 H 1 7.31 . . . . . . . . . . . 4559 1 29 . 1 1 4 4 PHE HD2 H 1 7.31 . . . . . . . . . . . 4559 1 30 . 1 1 4 4 PHE HE1 H 1 7.03 . . . . . . . . . . . 4559 1 31 . 1 1 4 4 PHE HE2 H 1 7.03 . . . . . . . . . . . 4559 1 32 . 1 1 5 5 SER N N 15 117.5 . . . . . . . . . . . 4559 1 33 . 1 1 5 5 SER H H 1 9.49 . . . . . . . . . . . 4559 1 34 . 1 1 5 5 SER HA H 1 4.58 . . . . . . . . . . . 4559 1 35 . 1 1 5 5 SER HB2 H 1 4.15 . . . . . . . . . . . 4559 1 36 . 1 1 5 5 SER HB3 H 1 3.86 . . . . . . . . . . . 4559 1 37 . 1 1 6 6 CYS N N 15 119.0 . . . . . . . . . . . 4559 1 38 . 1 1 6 6 CYS H H 1 8.81 . . . . . . . . . . . 4559 1 39 . 1 1 6 6 CYS HA H 1 4.95 . . . . . . . . . . . 4559 1 40 . 1 1 6 6 CYS HB2 H 1 3.24 . . . . . . . . . . . 4559 1 41 . 1 1 6 6 CYS HB3 H 1 2.60 . . . . . . . . . . . 4559 1 42 . 1 1 7 7 GLY N N 15 113.2 . . . . . . . . . . . 4559 1 43 . 1 1 7 7 GLY H H 1 7.98 . . . . . . . . . . . 4559 1 44 . 1 1 7 7 GLY HA2 H 1 3.78 . . . . . . . . . . . 4559 1 45 . 1 1 7 7 GLY HA3 H 1 4.09 . . . . . . . . . . . 4559 1 46 . 1 1 8 8 LYS N N 15 121.4 . . . . . . . . . . . 4559 1 47 . 1 1 8 8 LYS H H 1 8.31 . . . . . . . . . . . 4559 1 48 . 1 1 8 8 LYS HA H 1 4.47 . . . . . . . . . . . 4559 1 49 . 1 1 8 8 LYS HB2 H 1 1.95 . . . . . . . . . . . 4559 1 50 . 1 1 8 8 LYS HB3 H 1 1.85 . . . . . . . . . . . 4559 1 51 . 1 1 8 8 LYS HG2 H 1 1.63 . . . . . . . . . . . 4559 1 52 . 1 1 8 8 LYS HG3 H 1 1.63 . . . . . . . . . . . 4559 1 53 . 1 1 8 8 LYS HD2 H 1 1.45 . . . . . . . . . . . 4559 1 54 . 1 1 8 8 LYS HD3 H 1 1.45 . . . . . . . . . . . 4559 1 55 . 1 1 8 8 LYS HE2 H 1 3.01 . . . . . . . . . . . 4559 1 56 . 1 1 8 8 LYS HE3 H 1 3.01 . . . . . . . . . . . 4559 1 57 . 1 1 9 9 THR N N 15 110.9 . . . . . . . . . . . 4559 1 58 . 1 1 9 9 THR H H 1 8.09 . . . . . . . . . . . 4559 1 59 . 1 1 9 9 THR HA H 1 4.59 . . . . . . . . . . . 4559 1 60 . 1 1 9 9 THR HB H 1 4.09 . . . . . . . . . . . 4559 1 61 . 1 1 9 9 THR HG21 H 1 1.113 . . . . . . . . . . . 4559 1 62 . 1 1 9 9 THR HG22 H 1 1.113 . . . . . . . . . . . 4559 1 63 . 1 1 9 9 THR HG23 H 1 1.113 . . . . . . . . . . . 4559 1 64 . 1 1 10 10 GLY N N 15 108.5 . . . . . . . . . . . 4559 1 65 . 1 1 10 10 GLY H H 1 8.79 . . . . . . . . . . . 4559 1 66 . 1 1 10 10 GLY HA2 H 1 4.57 . . . . . . . . . . . 4559 1 67 . 1 1 10 10 GLY HA3 H 1 3.64 . . . . . . . . . . . 4559 1 68 . 1 1 11 11 HIS N N 15 114.1 . . . . . . . . . . . 4559 1 69 . 1 1 11 11 HIS H H 1 7.23 . . . . . . . . . . . 4559 1 70 . 1 1 11 11 HIS HA H 1 4.74 . . . . . . . . . . . 4559 1 71 . 1 1 11 11 HIS HB2 H 1 3.21 . . . . . . . . . . . 4559 1 72 . 1 1 11 11 HIS HB3 H 1 3.21 . . . . . . . . . . . 4559 1 73 . 1 1 12 12 ILE N N 15 109.3 . . . . . . . . . . . 4559 1 74 . 1 1 12 12 ILE H H 1 8.07 . . . . . . . . . . . 4559 1 75 . 1 1 12 12 ILE HA H 1 4.78 . . . . . . . . . . . 4559 1 76 . 1 1 12 12 ILE HB H 1 2.12 . . . . . . . . . . . 4559 1 77 . 1 1 12 12 ILE HG21 H 1 0.89 . . . . . . . . . . . 4559 1 78 . 1 1 12 12 ILE HG22 H 1 0.89 . . . . . . . . . . . 4559 1 79 . 1 1 12 12 ILE HG23 H 1 0.89 . . . . . . . . . . . 4559 1 80 . 1 1 12 12 ILE HD11 H 1 1.25 . . . . . . . . . . . 4559 1 81 . 1 1 12 12 ILE HD12 H 1 1.25 . . . . . . . . . . . 4559 1 82 . 1 1 12 12 ILE HD13 H 1 1.25 . . . . . . . . . . . 4559 1 83 . 1 1 13 13 LYS N N 15 122.8 . . . . . . . . . . . 4559 1 84 . 1 1 13 13 LYS H H 1 8.72 . . . . . . . . . . . 4559 1 85 . 1 1 13 13 LYS HA H 1 4.75 . . . . . . . . . . . 4559 1 86 . 1 1 13 13 LYS HB2 H 1 1.97 . . . . . . . . . . . 4559 1 87 . 1 1 13 13 LYS HB3 H 1 1.54 . . . . . . . . . . . 4559 1 88 . 1 1 14 14 ARG N N 15 118.6 . . . . . . . . . . . 4559 1 89 . 1 1 14 14 ARG H H 1 8.20 . . . . . . . . . . . 4559 1 90 . 1 1 14 14 ARG HA H 1 4.09 . . . . . . . . . . . 4559 1 91 . 1 1 14 14 ARG HB2 H 1 1.61 . . . . . . . . . . . 4559 1 92 . 1 1 14 14 ARG HB3 H 1 1.95 . . . . . . . . . . . 4559 1 93 . 1 1 14 14 ARG HG2 H 1 1.26 . . . . . . . . . . . 4559 1 94 . 1 1 14 14 ARG HG3 H 1 1.26 . . . . . . . . . . . 4559 1 95 . 1 1 15 15 ASP N N 15 116.1 . . . . . . . . . . . 4559 1 96 . 1 1 15 15 ASP H H 1 7.89 . . . . . . . . . . . 4559 1 97 . 1 1 15 15 ASP HA H 1 4.85 . . . . . . . . . . . 4559 1 98 . 1 1 15 15 ASP HB2 H 1 2.98 . . . . . . . . . . . 4559 1 99 . 1 1 15 15 ASP HB3 H 1 2.57 . . . . . . . . . . . 4559 1 100 . 1 1 16 16 CYS N N 15 124.3 . . . . . . . . . . . 4559 1 101 . 1 1 16 16 CYS H H 1 7.74 . . . . . . . . . . . 4559 1 102 . 1 1 16 16 CYS HA H 1 3.65 . . . . . . . . . . . 4559 1 103 . 1 1 16 16 CYS HB2 H 1 3.35 . . . . . . . . . . . 4559 1 104 . 1 1 16 16 CYS HB3 H 1 2.99 . . . . . . . . . . . 4559 1 105 . 1 1 17 17 LYS N N 15 128.7 . . . . . . . . . . . 4559 1 106 . 1 1 17 17 LYS H H 1 8.65 . . . . . . . . . . . 4559 1 107 . 1 1 17 17 LYS HA H 1 4.46 . . . . . . . . . . . 4559 1 108 . 1 1 17 17 LYS HB2 H 1 1.96 . . . . . . . . . . . 4559 1 109 . 1 1 17 17 LYS HB3 H 1 1.96 . . . . . . . . . . . 4559 1 110 . 1 1 17 17 LYS HG2 H 1 1.63 . . . . . . . . . . . 4559 1 111 . 1 1 17 17 LYS HG3 H 1 1.63 . . . . . . . . . . . 4559 1 112 . 1 1 17 17 LYS HD2 H 1 1.39 . . . . . . . . . . . 4559 1 113 . 1 1 17 17 LYS HD3 H 1 1.39 . . . . . . . . . . . 4559 1 114 . 1 1 17 17 LYS HE2 H 1 3.02 . . . . . . . . . . . 4559 1 115 . 1 1 17 17 LYS HE3 H 1 3.02 . . . . . . . . . . . 4559 1 116 . 1 1 18 18 GLU N N 15 122.9 . . . . . . . . . . . 4559 1 117 . 1 1 18 18 GLU H H 1 8.57 . . . . . . . . . . . 4559 1 118 . 1 1 18 18 GLU HA H 1 4.20 . . . . . . . . . . . 4559 1 119 . 1 1 18 18 GLU HB2 H 1 2.07 . . . . . . . . . . . 4559 1 120 . 1 1 18 18 GLU HB3 H 1 1.92 . . . . . . . . . . . 4559 1 121 . 1 1 18 18 GLU HG2 H 1 2.39 . . . . . . . . . . . 4559 1 122 . 1 1 18 18 GLU HG3 H 1 2.25 . . . . . . . . . . . 4559 1 123 . 1 1 19 19 GLU N N 15 122.5 . . . . . . . . . . . 4559 1 124 . 1 1 19 19 GLU H H 1 8.30 . . . . . . . . . . . 4559 1 125 . 1 1 19 19 GLU HA H 1 4.19 . . . . . . . . . . . 4559 1 126 . 1 1 19 19 GLU HB2 H 1 2.05 . . . . . . . . . . . 4559 1 127 . 1 1 19 19 GLU HB3 H 1 1.94 . . . . . . . . . . . 4559 1 128 . 1 1 19 19 GLU HG2 H 1 2.40 . . . . . . . . . . . 4559 1 129 . 1 1 19 19 GLU HG3 H 1 2.40 . . . . . . . . . . . 4559 1 130 . 1 1 28 28 GLY N N 15 106.9 . . . . . . . . . . . 4559 1 131 . 1 1 28 28 GLY H H 1 7.35 . . . . . . . . . . . 4559 1 132 . 1 1 28 28 GLY HA2 H 1 4.10 . . . . . . . . . . . 4559 1 133 . 1 1 28 28 GLY HA3 H 1 3.63 . . . . . . . . . . . 4559 1 134 . 1 1 29 29 LEU N N 15 120.2 . . . . . . . . . . . 4559 1 135 . 1 1 29 29 LEU H H 1 7.96 . . . . . . . . . . . 4559 1 136 . 1 1 29 29 LEU HA H 1 3.10 . . . . . . . . . . . 4559 1 137 . 1 1 29 29 LEU HB2 H 1 1.20 . . . . . . . . . . . 4559 1 138 . 1 1 29 29 LEU HB3 H 1 1.02 . . . . . . . . . . . 4559 1 139 . 1 1 29 29 LEU HG H 1 0.45 . . . . . . . . . . . 4559 1 140 . 1 1 29 29 LEU HD11 H 1 0.23 . . . . . . . . . . . 4559 1 141 . 1 1 29 29 LEU HD12 H 1 0.23 . . . . . . . . . . . 4559 1 142 . 1 1 29 29 LEU HD13 H 1 0.23 . . . . . . . . . . . 4559 1 143 . 1 1 29 29 LEU HD21 H 1 0.23 . . . . . . . . . . . 4559 1 144 . 1 1 29 29 LEU HD22 H 1 0.23 . . . . . . . . . . . 4559 1 145 . 1 1 29 29 LEU HD23 H 1 0.23 . . . . . . . . . . . 4559 1 146 . 1 1 30 30 CYS N N 15 106.6 . . . . . . . . . . . 4559 1 147 . 1 1 30 30 CYS H H 1 8.21 . . . . . . . . . . . 4559 1 148 . 1 1 30 30 CYS HA H 1 4.54 . . . . . . . . . . . 4559 1 149 . 1 1 30 30 CYS HB2 H 1 2.62 . . . . . . . . . . . 4559 1 150 . 1 1 30 30 CYS HB3 H 1 1.90 . . . . . . . . . . . 4559 1 151 . 1 1 31 31 PRO HA H 1 4.58 . . . . . . . . . . . 4559 1 152 . 1 1 32 32 ARG N N 15 124.0 . . . . . . . . . . . 4559 1 153 . 1 1 32 32 ARG H H 1 9.25 . . . . . . . . . . . 4559 1 154 . 1 1 32 32 ARG HA H 1 4.36 . . . . . . . . . . . 4559 1 155 . 1 1 32 32 ARG HB2 H 1 2.17 . . . . . . . . . . . 4559 1 156 . 1 1 32 32 ARG HB3 H 1 1.64 . . . . . . . . . . . 4559 1 157 . 1 1 32 32 ARG HG2 H 1 1.47 . . . . . . . . . . . 4559 1 158 . 1 1 32 32 ARG HG3 H 1 1.47 . . . . . . . . . . . 4559 1 159 . 1 1 32 32 ARG HD2 H 1 3.19 . . . . . . . . . . . 4559 1 160 . 1 1 32 32 ARG HD3 H 1 3.19 . . . . . . . . . . . 4559 1 161 . 1 1 33 33 CYS N N 15 116.6 . . . . . . . . . . . 4559 1 162 . 1 1 33 33 CYS H H 1 8.85 . . . . . . . . . . . 4559 1 163 . 1 1 33 33 CYS HA H 1 4.83 . . . . . . . . . . . 4559 1 164 . 1 1 33 33 CYS HB2 H 1 3.20 . . . . . . . . . . . 4559 1 165 . 1 1 33 33 CYS HB3 H 1 2.64 . . . . . . . . . . . 4559 1 166 . 1 1 34 34 LYS N N 15 119.0 . . . . . . . . . . . 4559 1 167 . 1 1 34 34 LYS H H 1 7.98 . . . . . . . . . . . 4559 1 168 . 1 1 34 34 LYS HA H 1 4.03 . . . . . . . . . . . 4559 1 169 . 1 1 34 34 LYS HB2 H 1 2.02 . . . . . . . . . . . 4559 1 170 . 1 1 34 34 LYS HB3 H 1 1.89 . . . . . . . . . . . 4559 1 171 . 1 1 34 34 LYS HG2 H 1 1.37 . . . . . . . . . . . 4559 1 172 . 1 1 34 34 LYS HG3 H 1 1.37 . . . . . . . . . . . 4559 1 173 . 1 1 34 34 LYS HD2 H 1 1.24 . . . . . . . . . . . 4559 1 174 . 1 1 34 34 LYS HD3 H 1 1.24 . . . . . . . . . . . 4559 1 175 . 1 1 35 35 LYS N N 15 116.6 . . . . . . . . . . . 4559 1 176 . 1 1 35 35 LYS H H 1 8.68 . . . . . . . . . . . 4559 1 177 . 1 1 35 35 LYS HA H 1 4.50 . . . . . . . . . . . 4559 1 178 . 1 1 35 35 LYS HB2 H 1 2.01 . . . . . . . . . . . 4559 1 179 . 1 1 35 35 LYS HB3 H 1 1.90 . . . . . . . . . . . 4559 1 180 . 1 1 36 36 GLY N N 15 128.3 . . . . . . . . . . . 4559 1 181 . 1 1 36 36 GLY H H 1 6.81 . . . . . . . . . . . 4559 1 182 . 1 1 36 36 GLY HA2 H 1 4.03 . . . . . . . . . . . 4559 1 183 . 1 1 36 36 GLY HA3 H 1 3.83 . . . . . . . . . . . 4559 1 184 . 1 1 37 37 TYR N N 15 122.5 . . . . . . . . . . . 4559 1 185 . 1 1 37 37 TYR H H 1 8.78 . . . . . . . . . . . 4559 1 186 . 1 1 37 37 TYR HA H 1 4.29 . . . . . . . . . . . 4559 1 187 . 1 1 37 37 TYR HB2 H 1 2.76 . . . . . . . . . . . 4559 1 188 . 1 1 37 37 TYR HB3 H 1 2.54 . . . . . . . . . . . 4559 1 189 . 1 1 37 37 TYR HD1 H 1 6.91 . . . . . . . . . . . 4559 1 190 . 1 1 37 37 TYR HD2 H 1 6.91 . . . . . . . . . . . 4559 1 191 . 1 1 37 37 TYR HE1 H 1 6.68 . . . . . . . . . . . 4559 1 192 . 1 1 37 37 TYR HE2 H 1 6.68 . . . . . . . . . . . 4559 1 193 . 1 1 38 38 HIS N N 15 116.8 . . . . . . . . . . . 4559 1 194 . 1 1 38 38 HIS H H 1 6.85 . . . . . . . . . . . 4559 1 195 . 1 1 38 38 HIS HA H 1 4.51 . . . . . . . . . . . 4559 1 196 . 1 1 38 38 HIS HB2 H 1 3.36 . . . . . . . . . . . 4559 1 197 . 1 1 38 38 HIS HB3 H 1 3.36 . . . . . . . . . . . 4559 1 198 . 1 1 39 39 TRP N N 15 121.1 . . . . . . . . . . . 4559 1 199 . 1 1 39 39 TRP H H 1 8.74 . . . . . . . . . . . 4559 1 200 . 1 1 39 39 TRP HA H 1 4.78 . . . . . . . . . . . 4559 1 201 . 1 1 39 39 TRP HB2 H 1 3.69 . . . . . . . . . . . 4559 1 202 . 1 1 39 39 TRP HB3 H 1 2.95 . . . . . . . . . . . 4559 1 203 . 1 1 39 39 TRP HD1 H 1 7.47 . . . . . . . . . . . 4559 1 204 . 1 1 39 39 TRP HE1 H 1 10.22 . . . . . . . . . . . 4559 1 205 . 1 1 40 40 LYS N N 15 124.8 . . . . . . . . . . . 4559 1 206 . 1 1 40 40 LYS H H 1 9.66 . . . . . . . . . . . 4559 1 207 . 1 1 40 40 LYS HA H 1 4.63 . . . . . . . . . . . 4559 1 208 . 1 1 40 40 LYS HB2 H 1 2.03 . . . . . . . . . . . 4559 1 209 . 1 1 40 40 LYS HB3 H 1 1.74 . . . . . . . . . . . 4559 1 210 . 1 1 40 40 LYS HG2 H 1 1.60 . . . . . . . . . . . 4559 1 211 . 1 1 40 40 LYS HG3 H 1 1.60 . . . . . . . . . . . 4559 1 212 . 1 1 40 40 LYS HD2 H 1 1.50 . . . . . . . . . . . 4559 1 213 . 1 1 40 40 LYS HD3 H 1 1.50 . . . . . . . . . . . 4559 1 214 . 1 1 41 41 SER N N 15 110.2 . . . . . . . . . . . 4559 1 215 . 1 1 41 41 SER H H 1 8.17 . . . . . . . . . . . 4559 1 216 . 1 1 41 41 SER HA H 1 4.19 . . . . . . . . . . . 4559 1 217 . 1 1 41 41 SER HB2 H 1 4.02 . . . . . . . . . . . 4559 1 218 . 1 1 41 41 SER HB3 H 1 3.90 . . . . . . . . . . . 4559 1 219 . 1 1 42 42 GLU N N 15 120.4 . . . . . . . . . . . 4559 1 220 . 1 1 42 42 GLU H H 1 7.94 . . . . . . . . . . . 4559 1 221 . 1 1 42 42 GLU HA H 1 4.41 . . . . . . . . . . . 4559 1 222 . 1 1 42 42 GLU HB2 H 1 2.22 . . . . . . . . . . . 4559 1 223 . 1 1 42 42 GLU HB3 H 1 2.22 . . . . . . . . . . . 4559 1 224 . 1 1 42 42 GLU HG2 H 1 2.38 . . . . . . . . . . . 4559 1 225 . 1 1 42 42 GLU HG3 H 1 2.38 . . . . . . . . . . . 4559 1 226 . 1 1 43 43 CYS N N 15 123.7 . . . . . . . . . . . 4559 1 227 . 1 1 43 43 CYS H H 1 7.55 . . . . . . . . . . . 4559 1 228 . 1 1 43 43 CYS HA H 1 3.58 . . . . . . . . . . . 4559 1 229 . 1 1 43 43 CYS HB2 H 1 3.38 . . . . . . . . . . . 4559 1 230 . 1 1 43 43 CYS HB3 H 1 3.04 . . . . . . . . . . . 4559 1 231 . 1 1 44 44 LYS N N 15 128.7 . . . . . . . . . . . 4559 1 232 . 1 1 44 44 LYS H H 1 8.62 . . . . . . . . . . . 4559 1 233 . 1 1 44 44 LYS HA H 1 4.56 . . . . . . . . . . . 4559 1 234 . 1 1 44 44 LYS HB2 H 1 2.03 . . . . . . . . . . . 4559 1 235 . 1 1 44 44 LYS HB3 H 1 1.54 . . . . . . . . . . . 4559 1 236 . 1 1 45 45 SER N N 15 119.3 . . . . . . . . . . . 4559 1 237 . 1 1 45 45 SER H H 1 8.36 . . . . . . . . . . . 4559 1 238 . 1 1 45 45 SER HA H 1 4.27 . . . . . . . . . . . 4559 1 239 . 1 1 45 45 SER HB2 H 1 3.90 . . . . . . . . . . . 4559 1 240 . 1 1 45 45 SER HB3 H 1 3.80 . . . . . . . . . . . 4559 1 241 . 1 1 47 47 PHE N N 15 116.5 . . . . . . . . . . . 4559 1 242 . 1 1 47 47 PHE H H 1 7.69 . . . . . . . . . . . 4559 1 243 . 1 1 47 47 PHE HA H 1 5.26 . . . . . . . . . . . 4559 1 244 . 1 1 47 47 PHE HB2 H 1 2.84 . . . . . . . . . . . 4559 1 245 . 1 1 47 47 PHE HB3 H 1 2.69 . . . . . . . . . . . 4559 1 246 . 1 1 47 47 PHE HD1 H 1 7.02 . . . . . . . . . . . 4559 1 247 . 1 1 47 47 PHE HD2 H 1 7.02 . . . . . . . . . . . 4559 1 248 . 1 1 47 47 PHE HE1 H 1 7.31 . . . . . . . . . . . 4559 1 249 . 1 1 47 47 PHE HE2 H 1 7.31 . . . . . . . . . . . 4559 1 250 . 1 1 48 48 ASP N N 15 119.3 . . . . . . . . . . . 4559 1 251 . 1 1 48 48 ASP H H 1 8.83 . . . . . . . . . . . 4559 1 252 . 1 1 48 48 ASP HA H 1 4.88 . . . . . . . . . . . 4559 1 253 . 1 1 48 48 ASP HB2 H 1 3.30 . . . . . . . . . . . 4559 1 254 . 1 1 48 48 ASP HB3 H 1 2.82 . . . . . . . . . . . 4559 1 255 . 1 1 49 49 LYS N N 15 117.4 . . . . . . . . . . . 4559 1 256 . 1 1 49 49 LYS H H 1 7.95 . . . . . . . . . . . 4559 1 257 . 1 1 49 49 LYS HA H 1 3.97 . . . . . . . . . . . 4559 1 258 . 1 1 49 49 LYS HB2 H 1 1.91 . . . . . . . . . . . 4559 1 259 . 1 1 49 49 LYS HB3 H 1 1.74 . . . . . . . . . . . 4559 1 260 . 1 1 49 49 LYS HG2 H 1 1.37 . . . . . . . . . . . 4559 1 261 . 1 1 49 49 LYS HG3 H 1 1.37 . . . . . . . . . . . 4559 1 262 . 1 1 49 49 LYS HD2 H 1 2.81 . . . . . . . . . . . 4559 1 263 . 1 1 49 49 LYS HD3 H 1 2.81 . . . . . . . . . . . 4559 1 264 . 1 1 50 50 ASP N N 15 118.7 . . . . . . . . . . . 4559 1 265 . 1 1 50 50 ASP H H 1 7.86 . . . . . . . . . . . 4559 1 266 . 1 1 50 50 ASP HA H 1 4.78 . . . . . . . . . . . 4559 1 267 . 1 1 50 50 ASP HB2 H 1 2.92 . . . . . . . . . . . 4559 1 268 . 1 1 50 50 ASP HB3 H 1 2.53 . . . . . . . . . . . 4559 1 269 . 1 1 51 51 GLY N N 15 107.7 . . . . . . . . . . . 4559 1 270 . 1 1 51 51 GLY H H 1 8.18 . . . . . . . . . . . 4559 1 271 . 1 1 51 51 GLY HA2 H 1 4.21 . . . . . . . . . . . 4559 1 272 . 1 1 51 51 GLY HA3 H 1 3.50 . . . . . . . . . . . 4559 1 273 . 1 1 52 52 ASN N N 15 121.4 . . . . . . . . . . . 4559 1 274 . 1 1 52 52 ASN H H 1 8.78 . . . . . . . . . . . 4559 1 275 . 1 1 52 52 ASN HA H 1 5.06 . . . . . . . . . . . 4559 1 276 . 1 1 52 52 ASN HB2 H 1 2.63 . . . . . . . . . . . 4559 1 277 . 1 1 52 52 ASN HB3 H 1 2.85 . . . . . . . . . . . 4559 1 278 . 1 1 53 53 PRO HA H 1 4.37 . . . . . . . . . . . 4559 1 279 . 1 1 54 54 LEU N N 15 123.8 . . . . . . . . . . . 4559 1 280 . 1 1 54 54 LEU H H 1 7.62 . . . . . . . . . . . 4559 1 281 . 1 1 54 54 LEU HA H 1 4.68 . . . . . . . . . . . 4559 1 282 . 1 1 54 54 LEU HB2 H 1 1.36 . . . . . . . . . . . 4559 1 283 . 1 1 54 54 LEU HB3 H 1 1.23 . . . . . . . . . . . 4559 1 284 . 1 1 54 54 LEU HG H 1 1.07 . . . . . . . . . . . 4559 1 285 . 1 1 54 54 LEU HD11 H 1 0.86 . . . . . . . . . . . 4559 1 286 . 1 1 54 54 LEU HD12 H 1 0.86 . . . . . . . . . . . 4559 1 287 . 1 1 54 54 LEU HD13 H 1 0.86 . . . . . . . . . . . 4559 1 288 . 1 1 54 54 LEU HD21 H 1 0.41 . . . . . . . . . . . 4559 1 289 . 1 1 54 54 LEU HD22 H 1 0.41 . . . . . . . . . . . 4559 1 290 . 1 1 54 54 LEU HD23 H 1 0.41 . . . . . . . . . . . 4559 1 stop_ save_