data_25423 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25423 _Entry.Title ; Solution structure of NDP52 ubiquitin-binding zinc finger ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-01-12 _Entry.Accession_date 2015-01-12 _Entry.Last_release_date 2015-11-09 _Entry.Original_release_date 2015-11-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Lifeng Pan . . Sr. 25423 2 Xingqiao Xie . . Sr. 25423 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25423 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID C2H2-type . 25423 NDP52 . 25423 ubiquitin-binding . 25423 'zinc finger' . 25423 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25423 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 103 25423 '15N chemical shifts' 34 25423 '1H chemical shifts' 241 25423 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 . . 2015-11-09 . original BMRB . 25423 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MXP 'BMRB Entry Tracking System' 25423 PDB 4XKL 'Crystal structure of NDP52 ZF2 in complex with mono-ubiquitin' 25423 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25423 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26506893 _Citation.Full_citation . _Citation.Title ; Molecular basis of ubiquitin recognition by the autophagy receptor CALCOCO2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Autophagy _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 10 _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 1775 _Citation.Page_last 1789 _Citation.Year 2015 _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 Xingqiao Xie . . . 25423 1 2 Yingli Wang . . . 25423 1 3 Zhijie Lin . . . 25423 1 4 Xiaofang Chen . . . 25423 1 5 Jianping Liu . . . 25423 1 6 Lifeng Pan . . . 25423 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25423 _Assembly.ID 1 _Assembly.Name 'NDP52 ubiquitin-binding zinc finger' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . yes native no no . . . 25423 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 25423 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 'metal coordination' single . 1 . 1 HIS 27 27 NE2 . 2 . 2 ZN 1 1 ZN . . 75 HIS NE2 . . 1 ZN ZN 25423 1 2 'metal coordination' single . 1 . 1 HIS 31 31 NE2 . 2 . 2 ZN 1 1 ZN . . 79 HIS NE2 . . 1 ZN ZN 25423 1 3 'metal coordination' single . 1 . 1 CYS 12 12 SG . 2 . 2 ZN 1 1 ZN . . 60 CYS SG . . 1 ZN ZN 25423 1 4 'metal coordination' single . 1 . 1 CYS 9 9 SG . 2 . 2 ZN 1 1 ZN . . 57 CYS SG . . 1 ZN ZN 25423 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25423 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QMQPLCFNCPICDKIFPATE KQIFEDHVFCHSL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3887.567 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2MXP . "Solution Structure Of Ndp52 Ubiquitin-binding Zinc Finger" . . . . . 100.00 33 100.00 100.00 1.91e-14 . . . . 25423 1 2 no PDB 4XKL . "Crystal Structure Of Ndp52 Zf2 In Complex With Mono-ubiquitin" . . . . . 100.00 33 100.00 100.00 1.91e-14 . . . . 25423 1 3 no DBJ BAD96947 . "nuclear domain 10 protein variant [Homo sapiens]" . . . . . 100.00 446 100.00 100.00 2.23e-14 . . . . 25423 1 4 no DBJ BAG37327 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 446 100.00 100.00 2.32e-14 . . . . 25423 1 5 no DBJ BAG56685 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 374 100.00 100.00 7.00e-15 . . . . 25423 1 6 no DBJ BAG56845 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 467 100.00 100.00 2.76e-14 . . . . 25423 1 7 no DBJ BAG60448 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 470 100.00 100.00 2.55e-14 . . . . 25423 1 8 no EMBL CAG33044 . "NDP52 [Homo sapiens]" . . . . . 100.00 446 100.00 100.00 2.32e-14 . . . . 25423 1 9 no EMBL CAH92289 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 446 96.97 96.97 1.16e-13 . . . . 25423 1 10 no GB AAA75297 . "NDP52 [Homo sapiens]" . . . . . 100.00 446 100.00 100.00 2.34e-14 . . . . 25423 1 11 no GB AAH04130 . "Calcium binding and coiled-coil domain 2 [Homo sapiens]" . . . . . 100.00 446 100.00 100.00 2.32e-14 . . . . 25423 1 12 no GB AAH15893 . "Calcium binding and coiled-coil domain 2 [Homo sapiens]" . . . . . 100.00 446 100.00 100.00 2.34e-14 . . . . 25423 1 13 no GB ADQ32739 . "calcium binding and coiled-coil domain 2 [synthetic construct]" . . . . . 100.00 446 100.00 100.00 2.34e-14 . . . . 25423 1 14 no GB ADZ15727 . "calcium binding and coiled-coil domain 2 [synthetic construct]" . . . . . 100.00 446 100.00 100.00 2.32e-14 . . . . 25423 1 15 no REF NP_001126338 . "calcium-binding and coiled-coil domain-containing protein 2 [Pongo abelii]" . . . . . 100.00 446 96.97 96.97 1.16e-13 . . . . 25423 1 16 no REF NP_001233315 . "calcium-binding and coiled-coil domain-containing protein 2 [Pan troglodytes]" . . . . . 100.00 446 96.97 96.97 1.12e-13 . . . . 25423 1 17 no REF NP_001248319 . "calcium-binding and coiled-coil domain-containing protein 2 isoform 1 [Homo sapiens]" . . . . . 100.00 470 100.00 100.00 2.55e-14 . . . . 25423 1 18 no REF NP_001248320 . "calcium-binding and coiled-coil domain-containing protein 2 isoform 2 [Homo sapiens]" . . . . . 100.00 467 100.00 100.00 2.71e-14 . . . . 25423 1 19 no REF NP_001248322 . "calcium-binding and coiled-coil domain-containing protein 2 isoform 4 [Homo sapiens]" . . . . . 100.00 404 100.00 100.00 2.19e-14 . . . . 25423 1 20 no SP Q13137 . "RecName: Full=Calcium-binding and coiled-coil domain-containing protein 2; AltName: Full=Antigen nuclear dot 52 kDa protein; Al" . . . . . 100.00 446 100.00 100.00 2.34e-14 . . . . 25423 1 21 no SP Q5R7H1 . "RecName: Full=Calcium-binding and coiled-coil domain-containing protein 2; AltName: Full=Antigen nuclear dot 52 kDa protein; Al" . . . . . 100.00 446 96.97 96.97 1.16e-13 . . . . 25423 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 49 GLN . 25423 1 2 50 MET . 25423 1 3 51 GLN . 25423 1 4 52 PRO . 25423 1 5 53 LEU . 25423 1 6 54 CYS . 25423 1 7 55 PHE . 25423 1 8 56 ASN . 25423 1 9 57 CYS . 25423 1 10 58 PRO . 25423 1 11 59 ILE . 25423 1 12 60 CYS . 25423 1 13 61 ASP . 25423 1 14 62 LYS . 25423 1 15 63 ILE . 25423 1 16 64 PHE . 25423 1 17 65 PRO . 25423 1 18 66 ALA . 25423 1 19 67 THR . 25423 1 20 68 GLU . 25423 1 21 69 LYS . 25423 1 22 70 GLN . 25423 1 23 71 ILE . 25423 1 24 72 PHE . 25423 1 25 73 GLU . 25423 1 26 74 ASP . 25423 1 27 75 HIS . 25423 1 28 76 VAL . 25423 1 29 77 PHE . 25423 1 30 78 CYS . 25423 1 31 79 HIS . 25423 1 32 80 SER . 25423 1 33 81 LEU . 25423 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 . GLN 1 1 25423 1 . MET 2 2 25423 1 . GLN 3 3 25423 1 . PRO 4 4 25423 1 . LEU 5 5 25423 1 . CYS 6 6 25423 1 . PHE 7 7 25423 1 . ASN 8 8 25423 1 . CYS 9 9 25423 1 . PRO 10 10 25423 1 . ILE 11 11 25423 1 . CYS 12 12 25423 1 . ASP 13 13 25423 1 . LYS 14 14 25423 1 . ILE 15 15 25423 1 . PHE 16 16 25423 1 . PRO 17 17 25423 1 . ALA 18 18 25423 1 . THR 19 19 25423 1 . GLU 20 20 25423 1 . LYS 21 21 25423 1 . GLN 22 22 25423 1 . ILE 23 23 25423 1 . PHE 24 24 25423 1 . GLU 25 25 25423 1 . ASP 26 26 25423 1 . HIS 27 27 25423 1 . VAL 28 28 25423 1 . PHE 29 29 25423 1 . CYS 30 30 25423 1 . HIS 31 31 25423 1 . SER 32 32 25423 1 . LEU 33 33 25423 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 25423 _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 25423 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 25423 2 ZN 'Three letter code' 25423 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 25423 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 25423 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . NDP52 . 25423 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 25423 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pET32a . . . 25423 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 25423 _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 25423 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 25423 ZN [Zn++] SMILES CACTVS 3.341 25423 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 25423 ZN [Zn+2] SMILES ACDLabs 10.04 25423 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 25423 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25423 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 25423 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25423 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 . 25423 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25423 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 25423 1 2 entity_1 '[U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 25423 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25423 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25423 1 5 'Potassium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 25423 1 6 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 25423 1 7 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 25423 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25423 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 25423 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25423 2 3 'Potassium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 25423 2 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 25423 2 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 25423 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25423 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity_1 'natural abundance' . . 1 $entity_1 . . 1.2 . . mM . . . . 25423 3 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25423 3 3 'Potassium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 25423 3 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 25423 3 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 25423 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25423 _Sample_condition_list.ID 1 _Sample_condition_list.Details '50 mM potassium phosphate buffer containing 50 mM NaCl, and 1 mM DTT at pH 6.5' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 25423 1 pH 6.5 . pH 25423 1 pressure 1 . atm 25423 1 temperature 298 . K 25423 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25423 _Sample_condition_list.ID 2 _Sample_condition_list.Details '50 mM potassium phosphate buffer containing 50 mM NaCl, and 1 mM DTT at pH 6.5' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 25423 2 pH 6.5 . pH 25423 2 pressure 2 . atm 25423 2 temperature 298 . K 25423 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25423 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25423 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25423 1 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 25423 _Software.ID 2 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 25423 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25423 2 'data analysis' 25423 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25423 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25423 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25423 3 'data analysis' 25423 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25423 _Software.ID 4 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25423 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25423 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25423 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _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 25423 _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 Agilent INOVA . 800 . . . 25423 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 25423 _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 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25423 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25423 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25423 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25423 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25423 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25423 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25423 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25423 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25423 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25423 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25423 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 25423 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25423 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '3D 1H-15N NOESY' . . . 25423 1 6 '3D 1H-13C NOESY aliphatic' . . . 25423 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 2 $PIPP . . 25423 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 GLN HA H 1 4.1940 . . . . . . A 49 GLN HA . 25423 1 2 . 1 1 1 1 GLN HB2 H 1 2.0650 . . . . . . A 49 GLN HB2 . 25423 1 3 . 1 1 1 1 GLN HB3 H 1 1.9690 . . . . . . A 49 GLN HB3 . 25423 1 4 . 1 1 1 1 GLN HG2 H 1 2.3220 . . . . . . A 49 GLN HG2 . 25423 1 5 . 1 1 1 1 GLN HG3 H 1 2.3900 . . . . . . A 49 GLN HG3 . 25423 1 6 . 1 1 1 1 GLN HE21 H 1 7.4350 . . . . . . A 49 GLN HE21 . 25423 1 7 . 1 1 1 1 GLN HE22 H 1 6.8030 . . . . . . A 49 GLN HE22 . 25423 1 8 . 1 1 1 1 GLN H H 1 8.0360 . . . . . . A 49 GLN H1 . 25423 1 9 . 1 1 1 1 GLN CA C 13 55.7350 . . . . . . A 49 GLN CA . 25423 1 10 . 1 1 1 1 GLN CB C 13 28.8180 . . . . . . A 49 GLN CB . 25423 1 11 . 1 1 1 1 GLN CG C 13 33.5470 . . . . . . A 49 GLN CG . 25423 1 12 . 1 1 1 1 GLN N N 15 118.4470 . . . . . . A 49 GLN N . 25423 1 13 . 1 1 1 1 GLN NE2 N 15 112.3050 . . . . . . A 49 GLN NE2 . 25423 1 14 . 1 1 2 2 MET H H 1 7.9440 . . . . . . A 50 MET H . 25423 1 15 . 1 1 2 2 MET HA H 1 4.3540 . . . . . . A 50 MET HA . 25423 1 16 . 1 1 2 2 MET HB2 H 1 2.0120 . . . . . . A 50 MET HB2 . 25423 1 17 . 1 1 2 2 MET HB3 H 1 1.9730 . . . . . . A 50 MET HB3 . 25423 1 18 . 1 1 2 2 MET HG2 H 1 2.4930 . . . . . . A 50 MET HG2 . 25423 1 19 . 1 1 2 2 MET HG3 H 1 2.5690 . . . . . . A 50 MET HG3 . 25423 1 20 . 1 1 2 2 MET HE1 H 1 2.0030 . . . . . . A 50 MET HE1 . 25423 1 21 . 1 1 2 2 MET HE2 H 1 2.0030 . . . . . . A 50 MET HE2 . 25423 1 22 . 1 1 2 2 MET HE3 H 1 2.0030 . . . . . . A 50 MET HE3 . 25423 1 23 . 1 1 2 2 MET CA C 13 55.1490 . . . . . . A 50 MET CA . 25423 1 24 . 1 1 2 2 MET CB C 13 32.5140 . . . . . . A 50 MET CB . 25423 1 25 . 1 1 2 2 MET CG C 13 31.6880 . . . . . . A 50 MET CG . 25423 1 26 . 1 1 2 2 MET CE C 13 16.6450 . . . . . . A 50 MET CE . 25423 1 27 . 1 1 2 2 MET N N 15 120.0510 . . . . . . A 50 MET N . 25423 1 28 . 1 1 3 3 GLN H H 1 8.1430 . . . . . . A 51 GLN HN . 25423 1 29 . 1 1 3 3 GLN HA H 1 4.5140 . . . . . . A 51 GLN HA . 25423 1 30 . 1 1 3 3 GLN HB2 H 1 2.0130 . . . . . . A 51 GLN HB2 . 25423 1 31 . 1 1 3 3 GLN HB3 H 1 1.8440 . . . . . . A 51 GLN HB3 . 25423 1 32 . 1 1 3 3 GLN HG2 H 1 2.2970 . . . . . . A 51 GLN HG2 . 25423 1 33 . 1 1 3 3 GLN HG3 H 1 2.2970 . . . . . . A 51 GLN HG# . 25423 1 34 . 1 1 3 3 GLN HE21 H 1 7.4760 . . . . . . A 51 GLN HE21 . 25423 1 35 . 1 1 3 3 GLN HE22 H 1 6.8110 . . . . . . A 51 GLN HE22 . 25423 1 36 . 1 1 3 3 GLN CA C 13 53.3030 . . . . . . A 51 GLN CA . 25423 1 37 . 1 1 3 3 GLN CB C 13 28.7820 . . . . . . A 51 GLN CB . 25423 1 38 . 1 1 3 3 GLN CG C 13 33.0460 . . . . . . A 51 GLN CG . 25423 1 39 . 1 1 3 3 GLN N N 15 122.3110 . . . . . . A 51 GLN N . 25423 1 40 . 1 1 3 3 GLN NE2 N 15 112.7440 . . . . . . A 51 GLN NE2 . 25423 1 41 . 1 1 4 4 PRO HA H 1 4.3070 . . . . . . A 52 PRO HA . 25423 1 42 . 1 1 4 4 PRO HB2 H 1 2.1410 . . . . . . A 52 PRO HB2 . 25423 1 43 . 1 1 4 4 PRO HB3 H 1 1.6950 . . . . . . A 52 PRO HB3 . 25423 1 44 . 1 1 4 4 PRO HG2 H 1 1.8500 . . . . . . A 52 PRO HG2 . 25423 1 45 . 1 1 4 4 PRO HG3 H 1 1.8880 . . . . . . A 52 PRO HG3 . 25423 1 46 . 1 1 4 4 PRO HD2 H 1 3.6960 . . . . . . A 52 PRO HD2 . 25423 1 47 . 1 1 4 4 PRO HD3 H 1 3.5450 . . . . . . A 52 PRO HD3 . 25423 1 48 . 1 1 4 4 PRO CA C 13 62.4810 . . . . . . A 52 PRO CA . 25423 1 49 . 1 1 4 4 PRO CB C 13 31.8500 . . . . . . A 52 PRO CB . 25423 1 50 . 1 1 4 4 PRO CG C 13 27.1330 . . . . . . A 52 PRO CG . 25423 1 51 . 1 1 4 4 PRO CD C 13 50.1800 . . . . . . A 52 PRO CD . 25423 1 52 . 1 1 5 5 LEU H H 1 8.3120 . . . . . . A 53 LEU HN . 25423 1 53 . 1 1 5 5 LEU HA H 1 4.1510 . . . . . . A 53 LEU HA . 25423 1 54 . 1 1 5 5 LEU HB2 H 1 1.4080 . . . . . . A 53 LEU HB2 . 25423 1 55 . 1 1 5 5 LEU HB3 H 1 1.5060 . . . . . . A 53 LEU HB3 . 25423 1 56 . 1 1 5 5 LEU HG H 1 1.4990 . . . . . . A 53 LEU HG . 25423 1 57 . 1 1 5 5 LEU HD11 H 1 0.7500 . . . . . . A 53 LEU HD11 . 25423 1 58 . 1 1 5 5 LEU HD12 H 1 0.7500 . . . . . . A 53 LEU HD12 . 25423 1 59 . 1 1 5 5 LEU HD13 H 1 0.7500 . . . . . . A 53 LEU HD13 . 25423 1 60 . 1 1 5 5 LEU HD21 H 1 0.8090 . . . . . . A 53 LEU HD21 . 25423 1 61 . 1 1 5 5 LEU HD22 H 1 0.8090 . . . . . . A 53 LEU HD22 . 25423 1 62 . 1 1 5 5 LEU HD23 H 1 0.8090 . . . . . . A 53 LEU HD23 . 25423 1 63 . 1 1 5 5 LEU CA C 13 54.9320 . . . . . . A 53 LEU CA . 25423 1 64 . 1 1 5 5 LEU CB C 13 41.9740 . . . . . . A 53 LEU CB . 25423 1 65 . 1 1 5 5 LEU CG C 13 26.7500 . . . . . . A 53 LEU CG . 25423 1 66 . 1 1 5 5 LEU CD1 C 13 23.1500 . . . . . . A 53 LEU CD1 . 25423 1 67 . 1 1 5 5 LEU CD2 C 13 24.5470 . . . . . . A 53 LEU CD2 . 25423 1 68 . 1 1 5 5 LEU N N 15 121.8330 . . . . . . A 53 LEU N . 25423 1 69 . 1 1 6 6 CYS H H 1 7.7190 . . . . . . A 54 CYS H . 25423 1 70 . 1 1 6 6 CYS HA H 1 4.3950 . . . . . . A 54 CYS HA . 25423 1 71 . 1 1 6 6 CYS HB2 H 1 2.6950 . . . . . . A 54 CYS HB2 . 25423 1 72 . 1 1 6 6 CYS HB3 H 1 2.7450 . . . . . . A 54 CYS HB3 . 25423 1 73 . 1 1 6 6 CYS CA C 13 56.1820 . . . . . . A 54 CYS CA . 25423 1 74 . 1 1 6 6 CYS CB C 13 29.8690 . . . . . . A 54 CYS CB . 25423 1 75 . 1 1 6 6 CYS N N 15 115.8190 . . . . . . A 54 CYS N . 25423 1 76 . 1 1 7 7 PHE H H 1 8.7900 . . . . . . A 55 PHE H . 25423 1 77 . 1 1 7 7 PHE HA H 1 4.4980 . . . . . . A 55 PHE HA . 25423 1 78 . 1 1 7 7 PHE HB2 H 1 1.2540 . . . . . . A 55 PHE HB2 . 25423 1 79 . 1 1 7 7 PHE HB3 H 1 1.7290 . . . . . . A 55 PHE HB3 . 25423 1 80 . 1 1 7 7 PHE HD1 H 1 6.6920 . . . . . . A 55 PHE HD1 . 25423 1 81 . 1 1 7 7 PHE HD2 H 1 6.6920 . . . . . . A 55 PHE HD2 . 25423 1 82 . 1 1 7 7 PHE HE1 H 1 7.1670 . . . . . . A 55 PHE HE1 . 25423 1 83 . 1 1 7 7 PHE HE2 H 1 7.1670 . . . . . . A 55 PHE HE2 . 25423 1 84 . 1 1 7 7 PHE CA C 13 55.6900 . . . . . . A 55 PHE CA . 25423 1 85 . 1 1 7 7 PHE CB C 13 39.9810 . . . . . . A 55 PHE CB . 25423 1 86 . 1 1 7 7 PHE N N 15 119.0440 . . . . . . A 55 PHE N . 25423 1 87 . 1 1 8 8 ASN H H 1 8.4830 . . . . . . A 56 ASN HN . 25423 1 88 . 1 1 8 8 ASN HA H 1 5.3350 . . . . . . A 56 ASN HA . 25423 1 89 . 1 1 8 8 ASN HB2 H 1 2.4300 . . . . . . A 56 ASN HB2 . 25423 1 90 . 1 1 8 8 ASN HB3 H 1 2.4500 . . . . . . A 56 ASN HB3 . 25423 1 91 . 1 1 8 8 ASN HD21 H 1 6.5850 . . . . . . A 56 ASN HD21 . 25423 1 92 . 1 1 8 8 ASN HD22 H 1 7.2160 . . . . . . A 56 ASN HD22 . 25423 1 93 . 1 1 8 8 ASN CA C 13 51.2470 . . . . . . A 56 ASN CA . 25423 1 94 . 1 1 8 8 ASN CB C 13 40.3030 . . . . . . A 56 ASN CB . 25423 1 95 . 1 1 8 8 ASN N N 15 119.2540 . . . . . . A 56 ASN N . 25423 1 96 . 1 1 8 8 ASN ND2 N 15 112.9680 . . . . . . A 56 ASN ND2 . 25423 1 97 . 1 1 9 9 CYS H H 1 9.4040 . . . . . . A 57 CYS H . 25423 1 98 . 1 1 9 9 CYS HA H 1 4.9050 . . . . . . A 57 CYS HA . 25423 1 99 . 1 1 9 9 CYS HB2 H 1 3.0680 . . . . . . A 57 CYS HB2 . 25423 1 100 . 1 1 9 9 CYS HB3 H 1 3.5250 . . . . . . A 57 CYS HB3 . 25423 1 101 . 1 1 9 9 CYS CA C 13 57.4160 . . . . . . A 57 CYS CA . 25423 1 102 . 1 1 9 9 CYS CB C 13 29.7870 . . . . . . A 57 CYS CB . 25423 1 103 . 1 1 9 9 CYS N N 15 127.4390 . . . . . . A 57 CYS N . 25423 1 104 . 1 1 10 10 PRO HA H 1 4.5740 . . . . . . A 58 PRO HA . 25423 1 105 . 1 1 10 10 PRO HB2 H 1 2.4030 . . . . . . A 58 PRO HB2 . 25423 1 106 . 1 1 10 10 PRO HB3 H 1 2.0590 . . . . . . A 58 PRO HB3 . 25423 1 107 . 1 1 10 10 PRO HG2 H 1 2.2260 . . . . . . A 58 PRO HG2 . 25423 1 108 . 1 1 10 10 PRO HG3 H 1 1.9870 . . . . . . A 58 PRO HG3 . 25423 1 109 . 1 1 10 10 PRO HD2 H 1 4.2470 . . . . . . A 58 PRO HD2 . 25423 1 110 . 1 1 10 10 PRO HD3 H 1 4.3670 . . . . . . A 58 PRO HD3 . 25423 1 111 . 1 1 10 10 PRO CA C 13 63.7960 . . . . . . A 58 PRO CA . 25423 1 112 . 1 1 10 10 PRO CB C 13 31.9120 . . . . . . A 58 PRO CB . 25423 1 113 . 1 1 10 10 PRO CG C 13 26.6640 . . . . . . A 58 PRO CG . 25423 1 114 . 1 1 10 10 PRO CD C 13 51.3210 . . . . . . A 58 PRO CD . 25423 1 115 . 1 1 11 11 ILE H H 1 9.0060 . . . . . . A 59 ILE HN . 25423 1 116 . 1 1 11 11 ILE HA H 1 3.9190 . . . . . . A 59 ILE HA . 25423 1 117 . 1 1 11 11 ILE HB H 1 0.9530 . . . . . . A 59 ILE HB . 25423 1 118 . 1 1 11 11 ILE HG12 H 1 1.0390 . . . . . . A 59 ILE HG12 . 25423 1 119 . 1 1 11 11 ILE HG13 H 1 1.1590 . . . . . . A 59 ILE HG13 . 25423 1 120 . 1 1 11 11 ILE HG21 H 1 0.2510 . . . . . . A 59 ILE HG21 . 25423 1 121 . 1 1 11 11 ILE HG22 H 1 0.2510 . . . . . . A 59 ILE HG22 . 25423 1 122 . 1 1 11 11 ILE HG23 H 1 0.2510 . . . . . . A 59 ILE HG23 . 25423 1 123 . 1 1 11 11 ILE HD11 H 1 0.6150 . . . . . . A 59 ILE HD11 . 25423 1 124 . 1 1 11 11 ILE HD12 H 1 0.6150 . . . . . . A 59 ILE HD12 . 25423 1 125 . 1 1 11 11 ILE HD13 H 1 0.6150 . . . . . . A 59 ILE HD13 . 25423 1 126 . 1 1 11 11 ILE CA C 13 62.0840 . . . . . . A 59 ILE CA . 25423 1 127 . 1 1 11 11 ILE CB C 13 38.5490 . . . . . . A 59 ILE CB . 25423 1 128 . 1 1 11 11 ILE CG1 C 13 28.1330 . . . . . . A 59 ILE CG1 . 25423 1 129 . 1 1 11 11 ILE CG2 C 13 16.5120 . . . . . . A 59 ILE CG2 . 25423 1 130 . 1 1 11 11 ILE CD1 C 13 11.9400 . . . . . . A 59 ILE CD1 . 25423 1 131 . 1 1 11 11 ILE N N 15 122.5150 . . . . . . A 59 ILE N . 25423 1 132 . 1 1 12 12 CYS H H 1 8.4500 . . . . . . A 60 CYS H . 25423 1 133 . 1 1 12 12 CYS HA H 1 5.1230 . . . . . . A 60 CYS HA . 25423 1 134 . 1 1 12 12 CYS HB2 H 1 3.4550 . . . . . . A 60 CYS HB2 . 25423 1 135 . 1 1 12 12 CYS HB3 H 1 2.7330 . . . . . . A 60 CYS HB3 . 25423 1 136 . 1 1 12 12 CYS CA C 13 57.9240 . . . . . . A 60 CYS CA . 25423 1 137 . 1 1 12 12 CYS CB C 13 31.8560 . . . . . . A 60 CYS CB . 25423 1 138 . 1 1 12 12 CYS N N 15 119.6200 . . . . . . A 60 CYS N . 25423 1 139 . 1 1 13 13 ASP H H 1 8.0690 . . . . . . A 61 ASP H . 25423 1 140 . 1 1 13 13 ASP HA H 1 4.6740 . . . . . . A 61 ASP HA . 25423 1 141 . 1 1 13 13 ASP HB2 H 1 2.7870 . . . . . . A 61 ASP HB2 . 25423 1 142 . 1 1 13 13 ASP HB3 H 1 2.8990 . . . . . . A 61 ASP HB3 . 25423 1 143 . 1 1 13 13 ASP CA C 13 55.8980 . . . . . . A 61 ASP CA . 25423 1 144 . 1 1 13 13 ASP CB C 13 40.4490 . . . . . . A 61 ASP CB . 25423 1 145 . 1 1 13 13 ASP N N 15 119.4530 . . . . . . A 61 ASP N . 25423 1 146 . 1 1 14 14 LYS H H 1 8.1260 . . . . . . A 62 LYS H . 25423 1 147 . 1 1 14 14 LYS HA H 1 4.0010 . . . . . . A 62 LYS HA . 25423 1 148 . 1 1 14 14 LYS HB2 H 1 1.2650 . . . . . . A 62 LYS HB2 . 25423 1 149 . 1 1 14 14 LYS HB3 H 1 1.7880 . . . . . . A 62 LYS HB3 . 25423 1 150 . 1 1 14 14 LYS HG2 H 1 1.2690 . . . . . . A 62 LYS HG2 . 25423 1 151 . 1 1 14 14 LYS HG3 H 1 0.8280 . . . . . . A 62 LYS HG3 . 25423 1 152 . 1 1 14 14 LYS HD2 H 1 1.1830 . . . . . . A 62 LYS HD2 . 25423 1 153 . 1 1 14 14 LYS HD3 H 1 1.4380 . . . . . . A 62 LYS HD3 . 25423 1 154 . 1 1 14 14 LYS HE2 H 1 2.5950 . . . . . . A 62 LYS HE2 . 25423 1 155 . 1 1 14 14 LYS HE3 H 1 2.7660 . . . . . . A 62 LYS HE3 . 25423 1 156 . 1 1 14 14 LYS CA C 13 58.1440 . . . . . . A 62 LYS CA . 25423 1 157 . 1 1 14 14 LYS CB C 13 33.8710 . . . . . . A 62 LYS CB . 25423 1 158 . 1 1 14 14 LYS CG C 13 25.4960 . . . . . . A 62 LYS CG . 25423 1 159 . 1 1 14 14 LYS CD C 13 28.8750 . . . . . . A 62 LYS CD . 25423 1 160 . 1 1 14 14 LYS CE C 13 41.3900 . . . . . . A 62 LYS CE . 25423 1 161 . 1 1 14 14 LYS N N 15 122.8650 . . . . . . A 62 LYS N . 25423 1 162 . 1 1 15 15 ILE H H 1 7.8380 . . . . . . A 63 ILE HN . 25423 1 163 . 1 1 15 15 ILE HA H 1 4.8440 . . . . . . A 63 ILE HA . 25423 1 164 . 1 1 15 15 ILE HB H 1 1.4830 . . . . . . A 63 ILE HB . 25423 1 165 . 1 1 15 15 ILE HG12 H 1 1.5560 . . . . . . A 63 ILE HG12 . 25423 1 166 . 1 1 15 15 ILE HG13 H 1 0.9660 . . . . . . A 63 ILE HG13 . 25423 1 167 . 1 1 15 15 ILE HG21 H 1 0.7200 . . . . . . A 63 ILE HG21 . 25423 1 168 . 1 1 15 15 ILE HG22 H 1 0.7200 . . . . . . A 63 ILE HG22 . 25423 1 169 . 1 1 15 15 ILE HG23 H 1 0.7200 . . . . . . A 63 ILE HG23 . 25423 1 170 . 1 1 15 15 ILE HD11 H 1 0.7550 . . . . . . A 63 ILE HD11 . 25423 1 171 . 1 1 15 15 ILE HD12 H 1 0.7550 . . . . . . A 63 ILE HD12 . 25423 1 172 . 1 1 15 15 ILE HD13 H 1 0.7550 . . . . . . A 63 ILE HD13 . 25423 1 173 . 1 1 15 15 ILE CA C 13 59.8550 . . . . . . A 63 ILE CA . 25423 1 174 . 1 1 15 15 ILE CB C 13 39.9090 . . . . . . A 63 ILE CB . 25423 1 175 . 1 1 15 15 ILE CG1 C 13 27.3460 . . . . . . A 63 ILE CG1 . 25423 1 176 . 1 1 15 15 ILE CG2 C 13 17.5530 . . . . . . A 63 ILE CG2 . 25423 1 177 . 1 1 15 15 ILE CD1 C 13 13.2510 . . . . . . A 63 ILE CD1 . 25423 1 178 . 1 1 15 15 ILE N N 15 123.3980 . . . . . . A 63 ILE N . 25423 1 179 . 1 1 16 16 PHE H H 1 9.0540 . . . . . . A 64 PHE H . 25423 1 180 . 1 1 16 16 PHE HA H 1 4.8650 . . . . . . A 64 PHE HA . 25423 1 181 . 1 1 16 16 PHE HB2 H 1 3.1060 . . . . . . A 64 PHE HB2 . 25423 1 182 . 1 1 16 16 PHE HB3 H 1 2.6990 . . . . . . A 64 PHE HB3 . 25423 1 183 . 1 1 16 16 PHE HD1 H 1 7.3500 . . . . . . A 64 PHE HD1 . 25423 1 184 . 1 1 16 16 PHE HD2 H 1 7.3500 . . . . . . A 64 PHE HD2 . 25423 1 185 . 1 1 16 16 PHE HE1 H 1 6.8420 . . . . . . A 64 PHE HE1 . 25423 1 186 . 1 1 16 16 PHE HE2 H 1 6.8420 . . . . . . A 64 PHE HE2 . 25423 1 187 . 1 1 16 16 PHE HZ H 1 6.3690 . . . . . . A 64 PHE HZ . 25423 1 188 . 1 1 16 16 PHE CA C 13 54.2690 . . . . . . A 64 PHE CA . 25423 1 189 . 1 1 16 16 PHE CB C 13 41.3930 . . . . . . A 64 PHE CB . 25423 1 190 . 1 1 16 16 PHE N N 15 124.9210 . . . . . . A 64 PHE N . 25423 1 191 . 1 1 17 17 PRO HA H 1 4.6110 . . . . . . A 65 PRO HA . 25423 1 192 . 1 1 17 17 PRO HB2 H 1 2.3740 . . . . . . A 65 PRO HB2 . 25423 1 193 . 1 1 17 17 PRO HB3 H 1 1.9930 . . . . . . A 65 PRO HB3 . 25423 1 194 . 1 1 17 17 PRO HG2 H 1 1.9810 . . . . . . A 65 PRO HG2 . 25423 1 195 . 1 1 17 17 PRO HG3 H 1 1.9810 . . . . . . A 65 PRO HG3 . 25423 1 196 . 1 1 17 17 PRO HD2 H 1 3.8400 . . . . . . A 65 PRO HD2 . 25423 1 197 . 1 1 17 17 PRO HD3 H 1 3.7520 . . . . . . A 65 PRO HD3 . 25423 1 198 . 1 1 17 17 PRO CA C 13 62.0500 . . . . . . A 65 PRO CA . 25423 1 199 . 1 1 17 17 PRO CB C 13 32.6250 . . . . . . A 65 PRO CB . 25423 1 200 . 1 1 17 17 PRO CG C 13 27.4870 . . . . . . A 65 PRO CG . 25423 1 201 . 1 1 17 17 PRO CD C 13 50.4210 . . . . . . A 65 PRO CD . 25423 1 202 . 1 1 18 18 ALA H H 1 8.2710 . . . . . . A 66 ALA H . 25423 1 203 . 1 1 18 18 ALA HA H 1 3.7790 . . . . . . A 66 ALA HA . 25423 1 204 . 1 1 18 18 ALA HB1 H 1 1.0980 . . . . . . A 66 ALA HB1 . 25423 1 205 . 1 1 18 18 ALA HB2 H 1 1.0980 . . . . . . A 66 ALA HB2 . 25423 1 206 . 1 1 18 18 ALA HB3 H 1 1.0980 . . . . . . A 66 ALA HB3 . 25423 1 207 . 1 1 18 18 ALA CA C 13 53.8620 . . . . . . A 66 ALA CA . 25423 1 208 . 1 1 18 18 ALA CB C 13 18.1440 . . . . . . A 66 ALA CB . 25423 1 209 . 1 1 18 18 ALA N N 15 121.9230 . . . . . . A 66 ALA N . 25423 1 210 . 1 1 19 19 THR H H 1 7.1750 . . . . . . A 67 THR HN . 25423 1 211 . 1 1 19 19 THR HA H 1 4.2320 . . . . . . A 67 THR HA . 25423 1 212 . 1 1 19 19 THR HB H 1 4.4910 . . . . . . A 67 THR HB . 25423 1 213 . 1 1 19 19 THR HG21 H 1 1.2520 . . . . . . A 67 THR HG21 . 25423 1 214 . 1 1 19 19 THR HG22 H 1 1.2520 . . . . . . A 67 THR HG22 . 25423 1 215 . 1 1 19 19 THR HG23 H 1 1.2520 . . . . . . A 67 THR HG23 . 25423 1 216 . 1 1 19 19 THR CA C 13 61.8240 . . . . . . A 67 THR CA . 25423 1 217 . 1 1 19 19 THR CB C 13 68.1030 . . . . . . A 67 THR CB . 25423 1 218 . 1 1 19 19 THR CG2 C 13 22.3260 . . . . . . A 67 THR CG2 . 25423 1 219 . 1 1 19 19 THR N N 15 104.0760 . . . . . . A 67 THR N . 25423 1 220 . 1 1 20 20 GLU H H 1 7.8790 . . . . . . A 68 GLU H . 25423 1 221 . 1 1 20 20 GLU HA H 1 4.9230 . . . . . . A 68 GLU HA . 25423 1 222 . 1 1 20 20 GLU HB2 H 1 2.6000 . . . . . . A 68 GLU HB2 . 25423 1 223 . 1 1 20 20 GLU HB3 H 1 1.9530 . . . . . . A 68 GLU HB3 . 25423 1 224 . 1 1 20 20 GLU HG2 H 1 2.2920 . . . . . . A 68 GLU HG2 . 25423 1 225 . 1 1 20 20 GLU HG3 H 1 2.1560 . . . . . . A 68 GLU HG3 . 25423 1 226 . 1 1 20 20 GLU CA C 13 54.3370 . . . . . . A 68 GLU CA . 25423 1 227 . 1 1 20 20 GLU CB C 13 28.2870 . . . . . . A 68 GLU CB . 25423 1 228 . 1 1 20 20 GLU CG C 13 35.5800 . . . . . . A 68 GLU CG . 25423 1 229 . 1 1 20 20 GLU N N 15 122.7880 . . . . . . A 68 GLU N . 25423 1 230 . 1 1 21 21 LYS H H 1 7.6270 . . . . . . A 69 LYS H . 25423 1 231 . 1 1 21 21 LYS HA H 1 3.4340 . . . . . . A 69 LYS HA . 25423 1 232 . 1 1 21 21 LYS HB2 H 1 1.7470 . . . . . . A 69 LYS HB2 . 25423 1 233 . 1 1 21 21 LYS HB3 H 1 1.9090 . . . . . . A 69 LYS HB3 . 25423 1 234 . 1 1 21 21 LYS HG2 H 1 0.9700 . . . . . . A 69 LYS HG2 . 25423 1 235 . 1 1 21 21 LYS HG3 H 1 1.2340 . . . . . . A 69 LYS HG3 . 25423 1 236 . 1 1 21 21 LYS HD2 H 1 1.5690 . . . . . . A 69 LYS HD2 . 25423 1 237 . 1 1 21 21 LYS HD3 H 1 1.6680 . . . . . . A 69 LYS HD3 . 25423 1 238 . 1 1 21 21 LYS HE2 H 1 2.8860 . . . . . . A 69 LYS HE2 . 25423 1 239 . 1 1 21 21 LYS HE3 H 1 2.8860 . . . . . . A 69 LYS HE3 . 25423 1 240 . 1 1 21 21 LYS CA C 13 60.4100 . . . . . . A 69 LYS CA . 25423 1 241 . 1 1 21 21 LYS CB C 13 32.3000 . . . . . . A 69 LYS CB . 25423 1 242 . 1 1 21 21 LYS CG C 13 24.5370 . . . . . . A 69 LYS CG . 25423 1 243 . 1 1 21 21 LYS CD C 13 29.3020 . . . . . . A 69 LYS CD . 25423 1 244 . 1 1 21 21 LYS CE C 13 41.6320 . . . . . . A 69 LYS CE . 25423 1 245 . 1 1 21 21 LYS N N 15 121.1360 . . . . . . A 69 LYS N . 25423 1 246 . 1 1 22 22 GLN H H 1 8.5030 . . . . . . A 70 GLN HN . 25423 1 247 . 1 1 22 22 GLN HA H 1 3.9180 . . . . . . A 70 GLN HA . 25423 1 248 . 1 1 22 22 GLN HB2 H 1 1.9750 . . . . . . A 70 GLN HB2 . 25423 1 249 . 1 1 22 22 GLN HB3 H 1 2.0410 . . . . . . A 70 GLN HB3 . 25423 1 250 . 1 1 22 22 GLN HG2 H 1 2.3070 . . . . . . A 70 GLN HG2 . 25423 1 251 . 1 1 22 22 GLN HG3 H 1 2.3070 . . . . . . A 70 GLN HG# . 25423 1 252 . 1 1 22 22 GLN HE21 H 1 7.6720 . . . . . . A 70 GLN HE21 . 25423 1 253 . 1 1 22 22 GLN HE22 H 1 6.8910 . . . . . . A 70 GLN HE22 . 25423 1 254 . 1 1 22 22 GLN CA C 13 58.6630 . . . . . . A 70 GLN CA . 25423 1 255 . 1 1 22 22 GLN CB C 13 27.7530 . . . . . . A 70 GLN CB . 25423 1 256 . 1 1 22 22 GLN CG C 13 33.6290 . . . . . . A 70 GLN CG . 25423 1 257 . 1 1 22 22 GLN N N 15 117.0130 . . . . . . A 70 GLN N . 25423 1 258 . 1 1 22 22 GLN NE2 N 15 115.3770 . . . . . . A 70 GLN NE2 . 25423 1 259 . 1 1 23 23 ILE H H 1 7.3080 . . . . . . A 71 ILE HN . 25423 1 260 . 1 1 23 23 ILE HA H 1 3.7550 . . . . . . A 71 ILE HA . 25423 1 261 . 1 1 23 23 ILE HB H 1 1.9450 . . . . . . A 71 ILE HB . 25423 1 262 . 1 1 23 23 ILE HG12 H 1 1.2390 . . . . . . A 71 ILE HG12 . 25423 1 263 . 1 1 23 23 ILE HG13 H 1 1.6340 . . . . . . A 71 ILE HG13 . 25423 1 264 . 1 1 23 23 ILE HG21 H 1 1.0710 . . . . . . A 71 ILE HG21 . 25423 1 265 . 1 1 23 23 ILE HG22 H 1 1.0710 . . . . . . A 71 ILE HG22 . 25423 1 266 . 1 1 23 23 ILE HG23 H 1 1.0710 . . . . . . A 71 ILE HG23 . 25423 1 267 . 1 1 23 23 ILE HD11 H 1 0.8950 . . . . . . A 71 ILE HD11 . 25423 1 268 . 1 1 23 23 ILE HD12 H 1 0.8950 . . . . . . A 71 ILE HD12 . 25423 1 269 . 1 1 23 23 ILE HD13 H 1 0.8950 . . . . . . A 71 ILE HD13 . 25423 1 270 . 1 1 23 23 ILE CA C 13 63.8450 . . . . . . A 71 ILE CA . 25423 1 271 . 1 1 23 23 ILE CB C 13 37.6370 . . . . . . A 71 ILE CB . 25423 1 272 . 1 1 23 23 ILE CG1 C 13 28.7280 . . . . . . A 71 ILE CG1 . 25423 1 273 . 1 1 23 23 ILE CG2 C 13 17.4830 . . . . . . A 71 ILE CG2 . 25423 1 274 . 1 1 23 23 ILE CD1 C 13 12.3890 . . . . . . A 71 ILE CD1 . 25423 1 275 . 1 1 23 23 ILE N N 15 119.5880 . . . . . . A 71 ILE N . 25423 1 276 . 1 1 24 24 PHE H H 1 8.0430 . . . . . . A 72 PHE H . 25423 1 277 . 1 1 24 24 PHE HA H 1 2.9670 . . . . . . A 72 PHE HA . 25423 1 278 . 1 1 24 24 PHE HB2 H 1 2.7740 . . . . . . A 72 PHE HB2 . 25423 1 279 . 1 1 24 24 PHE HB3 H 1 2.4070 . . . . . . A 72 PHE HB3 . 25423 1 280 . 1 1 24 24 PHE HD1 H 1 6.5420 . . . . . . A 72 PHE HD1 . 25423 1 281 . 1 1 24 24 PHE HD2 H 1 6.5420 . . . . . . A 72 PHE HD2 . 25423 1 282 . 1 1 24 24 PHE HE1 H 1 6.9730 . . . . . . A 72 PHE HE1 . 25423 1 283 . 1 1 24 24 PHE HE2 H 1 6.9730 . . . . . . A 72 PHE HE2 . 25423 1 284 . 1 1 24 24 PHE HZ H 1 7.2490 . . . . . . A 72 PHE HZ . 25423 1 285 . 1 1 24 24 PHE CA C 13 59.4360 . . . . . . A 72 PHE CA . 25423 1 286 . 1 1 24 24 PHE CB C 13 37.4060 . . . . . . A 72 PHE CB . 25423 1 287 . 1 1 24 24 PHE N N 15 122.3930 . . . . . . A 72 PHE N . 25423 1 288 . 1 1 25 25 GLU H H 1 8.3070 . . . . . . A 73 GLU H . 25423 1 289 . 1 1 25 25 GLU HA H 1 3.2350 . . . . . . A 73 GLU HA . 25423 1 290 . 1 1 25 25 GLU HB2 H 1 1.7820 . . . . . . A 73 GLU HB2 . 25423 1 291 . 1 1 25 25 GLU HB3 H 1 1.9120 . . . . . . A 73 GLU HB3 . 25423 1 292 . 1 1 25 25 GLU HG2 H 1 1.9950 . . . . . . A 73 GLU HG2 . 25423 1 293 . 1 1 25 25 GLU HG3 H 1 2.4050 . . . . . . A 73 GLU HG3 . 25423 1 294 . 1 1 25 25 GLU CA C 13 59.3760 . . . . . . A 73 GLU CA . 25423 1 295 . 1 1 25 25 GLU CB C 13 28.4690 . . . . . . A 73 GLU CB . 25423 1 296 . 1 1 25 25 GLU CG C 13 36.8260 . . . . . . A 73 GLU CG . 25423 1 297 . 1 1 25 25 GLU N N 15 119.3500 . . . . . . A 73 GLU N . 25423 1 298 . 1 1 26 26 ASP H H 1 8.1300 . . . . . . A 74 ASP H . 25423 1 299 . 1 1 26 26 ASP HA H 1 4.3680 . . . . . . A 74 ASP HA . 25423 1 300 . 1 1 26 26 ASP HB2 H 1 2.6610 . . . . . . A 74 ASP HB2 . 25423 1 301 . 1 1 26 26 ASP HB3 H 1 2.5790 . . . . . . A 74 ASP HB3 . 25423 1 302 . 1 1 26 26 ASP CA C 13 56.8890 . . . . . . A 74 ASP CA . 25423 1 303 . 1 1 26 26 ASP CB C 13 40.2110 . . . . . . A 74 ASP CB . 25423 1 304 . 1 1 26 26 ASP N N 15 120.0850 . . . . . . A 74 ASP N . 25423 1 305 . 1 1 27 27 HIS H H 1 8.0370 . . . . . . A 75 HIS H . 25423 1 306 . 1 1 27 27 HIS HA H 1 3.9880 . . . . . . A 75 HIS HA . 25423 1 307 . 1 1 27 27 HIS HB2 H 1 3.0590 . . . . . . A 75 HIS HB2 . 25423 1 308 . 1 1 27 27 HIS HB3 H 1 3.4280 . . . . . . A 75 HIS HB3 . 25423 1 309 . 1 1 27 27 HIS HD2 H 1 6.9970 . . . . . . A 75 HIS HD2 . 25423 1 310 . 1 1 27 27 HIS HE1 H 1 7.9390 . . . . . . A 75 HIS HE1 . 25423 1 311 . 1 1 27 27 HIS CA C 13 59.7290 . . . . . . A 75 HIS CA . 25423 1 312 . 1 1 27 27 HIS CB C 13 27.2800 . . . . . . A 75 HIS CB . 25423 1 313 . 1 1 27 27 HIS N N 15 120.7120 . . . . . . A 75 HIS N . 25423 1 314 . 1 1 28 28 VAL H H 1 8.1680 . . . . . . A 76 VAL HN . 25423 1 315 . 1 1 28 28 VAL HA H 1 3.4380 . . . . . . A 76 VAL HA . 25423 1 316 . 1 1 28 28 VAL HB H 1 1.7260 . . . . . . A 76 VAL HB . 25423 1 317 . 1 1 28 28 VAL HG11 H 1 0.7600 . . . . . . A 76 VAL HG11 . 25423 1 318 . 1 1 28 28 VAL HG12 H 1 0.7600 . . . . . . A 76 VAL HG12 . 25423 1 319 . 1 1 28 28 VAL HG13 H 1 0.7600 . . . . . . A 76 VAL HG13 . 25423 1 320 . 1 1 28 28 VAL HG21 H 1 0.8190 . . . . . . A 76 VAL HG21 . 25423 1 321 . 1 1 28 28 VAL HG22 H 1 0.8190 . . . . . . A 76 VAL HG22 . 25423 1 322 . 1 1 28 28 VAL HG23 H 1 0.8190 . . . . . . A 76 VAL HG23 . 25423 1 323 . 1 1 28 28 VAL CA C 13 67.0430 . . . . . . A 76 VAL CA . 25423 1 324 . 1 1 28 28 VAL CB C 13 31.6480 . . . . . . A 76 VAL CB . 25423 1 325 . 1 1 28 28 VAL CG1 C 13 23.0760 . . . . . . A 76 VAL CG1 . 25423 1 326 . 1 1 28 28 VAL CG2 C 13 21.1440 . . . . . . A 76 VAL CG2 . 25423 1 327 . 1 1 28 28 VAL N N 15 119.2760 . . . . . . A 76 VAL N . 25423 1 328 . 1 1 29 29 PHE H H 1 7.9500 . . . . . . A 77 PHE H . 25423 1 329 . 1 1 29 29 PHE HA H 1 4.1840 . . . . . . A 77 PHE HA . 25423 1 330 . 1 1 29 29 PHE HB2 H 1 3.1850 . . . . . . A 77 PHE HB2 . 25423 1 331 . 1 1 29 29 PHE HB3 H 1 3.1850 . . . . . . A 77 PHE HB3 . 25423 1 332 . 1 1 29 29 PHE HD1 H 1 7.2080 . . . . . . A 77 PHE HD1 . 25423 1 333 . 1 1 29 29 PHE HD2 H 1 7.2080 . . . . . . A 77 PHE HD2 . 25423 1 334 . 1 1 29 29 PHE HE1 H 1 7.2360 . . . . . . A 77 PHE HE1 . 25423 1 335 . 1 1 29 29 PHE HE2 H 1 7.2360 . . . . . . A 77 PHE HE2 . 25423 1 336 . 1 1 29 29 PHE CA C 13 60.5380 . . . . . . A 77 PHE CA . 25423 1 337 . 1 1 29 29 PHE CB C 13 38.6160 . . . . . . A 77 PHE CB . 25423 1 338 . 1 1 29 29 PHE N N 15 120.8830 . . . . . . A 77 PHE N . 25423 1 339 . 1 1 30 30 CYS H H 1 8.0170 . . . . . . A 78 CYS H . 25423 1 340 . 1 1 30 30 CYS HA H 1 3.9300 . . . . . . A 78 CYS HA . 25423 1 341 . 1 1 30 30 CYS HB2 H 1 2.7110 . . . . . . A 78 CYS HB2 . 25423 1 342 . 1 1 30 30 CYS HB3 H 1 2.8200 . . . . . . A 78 CYS HB3 . 25423 1 343 . 1 1 30 30 CYS CA C 13 62.3750 . . . . . . A 78 CYS CA . 25423 1 344 . 1 1 30 30 CYS CB C 13 26.0950 . . . . . . A 78 CYS CB . 25423 1 345 . 1 1 30 30 CYS N N 15 116.9560 . . . . . . A 78 CYS N . 25423 1 346 . 1 1 31 31 HIS H H 1 7.2290 . . . . . . A 79 HIS H . 25423 1 347 . 1 1 31 31 HIS HA H 1 4.3870 . . . . . . A 79 HIS HA . 25423 1 348 . 1 1 31 31 HIS HB2 H 1 3.2230 . . . . . . A 79 HIS HB2 . 25423 1 349 . 1 1 31 31 HIS HB3 H 1 3.0980 . . . . . . A 79 HIS HB3 . 25423 1 350 . 1 1 31 31 HIS HD2 H 1 6.6190 . . . . . . A 79 HIS HD2 . 25423 1 351 . 1 1 31 31 HIS HE1 H 1 7.9920 . . . . . . A 79 HIS HE1 . 25423 1 352 . 1 1 31 31 HIS CA C 13 57.9100 . . . . . . A 79 HIS CA . 25423 1 353 . 1 1 31 31 HIS CB C 13 28.4750 . . . . . . A 79 HIS CB . 25423 1 354 . 1 1 31 31 HIS N N 15 117.0410 . . . . . . A 79 HIS N . 25423 1 355 . 1 1 32 32 SER H H 1 7.9020 . . . . . . A 80 SER H . 25423 1 356 . 1 1 32 32 SER HA H 1 4.3430 . . . . . . A 80 SER HA . 25423 1 357 . 1 1 32 32 SER HB2 H 1 3.7810 . . . . . . A 80 SER HB2 . 25423 1 358 . 1 1 32 32 SER HB3 H 1 3.7810 . . . . . . A 80 SER HB3 . 25423 1 359 . 1 1 32 32 SER CA C 13 58.4480 . . . . . . A 80 SER CA . 25423 1 360 . 1 1 32 32 SER CB C 13 63.4710 . . . . . . A 80 SER CB . 25423 1 361 . 1 1 32 32 SER N N 15 114.6840 . . . . . . A 80 SER N . 25423 1 362 . 1 1 33 33 LEU H H 1 7.1050 . . . . . . A 81 LEU HN . 25423 1 363 . 1 1 33 33 LEU HA H 1 4.0130 . . . . . . A 81 LEU HA . 25423 1 364 . 1 1 33 33 LEU HB2 H 1 1.4350 . . . . . . A 81 LEU HB2 . 25423 1 365 . 1 1 33 33 LEU HB3 H 1 1.5510 . . . . . . A 81 LEU HB3 . 25423 1 366 . 1 1 33 33 LEU HG H 1 1.3610 . . . . . . A 81 LEU HG . 25423 1 367 . 1 1 33 33 LEU HD11 H 1 0.8310 . . . . . . A 81 LEU HD11 . 25423 1 368 . 1 1 33 33 LEU HD12 H 1 0.8310 . . . . . . A 81 LEU HD12 . 25423 1 369 . 1 1 33 33 LEU HD13 H 1 0.8310 . . . . . . A 81 LEU HD13 . 25423 1 370 . 1 1 33 33 LEU HD21 H 1 0.6860 . . . . . . A 81 LEU HD21 . 25423 1 371 . 1 1 33 33 LEU HD22 H 1 0.6860 . . . . . . A 81 LEU HD22 . 25423 1 372 . 1 1 33 33 LEU HD23 H 1 0.6860 . . . . . . A 81 LEU HD23 . 25423 1 373 . 1 1 33 33 LEU CA C 13 56.2060 . . . . . . A 81 LEU CA . 25423 1 374 . 1 1 33 33 LEU CB C 13 42.6170 . . . . . . A 81 LEU CB . 25423 1 375 . 1 1 33 33 LEU CG C 13 26.6330 . . . . . . A 81 LEU CG . 25423 1 376 . 1 1 33 33 LEU CD1 C 13 25.3360 . . . . . . A 81 LEU CD1 . 25423 1 377 . 1 1 33 33 LEU CD2 C 13 22.4850 . . . . . . A 81 LEU CD2 . 25423 1 378 . 1 1 33 33 LEU N N 15 128.5350 . . . . . . A 81 LEU N . 25423 1 stop_ save_