data_5342 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5342 _Entry.Title ; 1H Chemical Shift Assignments for Superman Zinc Finger Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-04-09 _Entry.Accession_date 2002-04-10 _Entry.Last_release_date 2002-04-10 _Entry.Original_release_date 2002-04-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 CARLA ISERNIA . . . . 5342 2 ENRICO BUCCI . . . . 5342 3 MARILISA LEONE . . . . 5342 4 LAURA ZACCARO . . . . 5342 5 PAOLA 'DI LELLO' . . . . 5342 6 GIUSEPPE 'DI GILIO' . . . . 5342 7 SABRINA ESPOSITO . . . . 5342 8 MICHELE SAVIANO . . . . 5342 9 BENEDETTO 'DI BLASIO' . . . . 5342 10 CARLO PEDONE . . . . 5342 11 PAOLO PEDONE . VINCENZO . . 5342 12 ROBERTO FATTORUSSO . . . . 5342 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5342 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 254 5342 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 . . 2003-04-10 . original BMRB . 5342 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5342 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22502270 _Citation.DOI . _Citation.PubMed_ID 12616630 _Citation.Full_citation . _Citation.Title ; NMR Structure of the Single QALGGH Zinc Finger Domain from the Arabidopsis thaliana SUPERMAN Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue 2-3 _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 171 _Citation.Page_last 180 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 CARLA ISERNIA . . . . 5342 1 2 ENRICO BUCCI . . . . 5342 1 3 MARILISA LEONE . . . . 5342 1 4 LAURA ZACCARO . . . . 5342 1 5 PAOLA 'DI LELLO' . . . . 5342 1 6 GIUSEPPE 'DI GILIO' . . . . 5342 1 7 SABRINA ESPOSITO . . . . 5342 1 8 MICHELE SAVIANO . . . . 5342 1 9 BENEDETTO 'DI BLASIO' . . . . 5342 1 10 CARLO PEDONE . . . . 5342 1 11 PAOLO PEDONE . VINCENZO . . 5342 1 12 ROBERTO FATTORUSSO . . . . 5342 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Superman_Zinc_finger _Assembly.Sf_category assembly _Assembly.Sf_framecode Superman_Zinc_finger _Assembly.Entry_ID 5342 _Assembly.ID 1 _Assembly.Name 'Zinc finger domain of Superman 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 5342 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 'SUPERMAN 37' 1 $SUP37 . . . native . . . . . 5342 1 2 'Zinc ion' 2 $ZN . . . native . . . . . 5342 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 8 8 SG . 2 'Zinc ion' 2 ZN 1 1 ZN . . . . . . . . . . . . 5342 1 2 coordination single . 1 . 1 CYS 11 11 SG . 2 'Zinc ion' 2 ZN 1 1 ZN . . . . . . . . . . . . 5342 1 3 coordination single . 1 . 1 HIS 24 24 NE . 2 'Zinc ion' 2 ZN 1 1 ZN . . . . . . . . . . . . 5342 1 4 coordination single . 1 . 1 HIS 28 28 NE . 2 'Zinc ion' 2 ZN 1 1 ZN . . . . . . . . . . . . 5342 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Superman Zinc finger' abbreviation 5342 1 'Zinc finger domain of Superman protein' system 5342 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SUP37 _Entity.Sf_category entity _Entity.Sf_framecode SUP37 _Entity.Entry_ID 5342 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SUPERMAN 37' _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 ; WPPRSYTCSFCKREFRSAQA LGGHMNVHRRDRARLRL ; _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 37 _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 4502.8 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . no PDB 1NJQ . 'Nmr Structure Of The Single Qalggh Zinc Finger Domain From Arabidopsis Thaliana Superman Protein' . . . . . 97.30 37 100.00 100.00 9.62e-13 . . . . 5342 1 . no DBJ BAA95724 . 'SUPERMAN-like protein [Arabidopsis thaliana]' . . . . . 100.00 204 100.00 100.00 1.34e-14 . . . . 5342 1 . no DBJ BAD11142 . 'hypothetical protein [Petunia x hybrida]' . . . . . 100.00 224 100.00 100.00 8.14e-15 . . . . 5342 1 . no EMBL CAO71330 . 'unnamed protein product [Vitis vinifera]' . . . . . 97.30 182 100.00 100.00 5.54e-14 . . . . 5342 1 . no EMBL CAO71331 . 'unnamed protein product [Vitis vinifera]' . . . . . 97.30 221 100.00 100.00 5.02e-14 . . . . 5342 1 . no GenBank AAC49116 . SUPERMAN . . . . . 100.00 204 100.00 100.00 1.34e-14 . . . . 5342 1 . no GenBank AAY78753 . 'superman protein [Arabidopsis thaliana]' . . . . . 100.00 204 100.00 100.00 1.34e-14 . . . . 5342 1 . no PRF 2124420A . 'SUPERMAN gene' . . . . . 100.00 204 100.00 100.00 1.34e-14 . . . . 5342 1 . no REF NP_188954 . 'SUP (SUPERMAN); DNA binding / nucleic acid binding / transcription factor/ zinc ion binding [Arabidopsis thaliana]' . . . . . 100.00 204 100.00 100.00 1.34e-14 . . . . 5342 1 . no SWISS-PROT Q38895 . 'Transcriptional regulator SUPERMAN' . . . . . 100.00 204 100.00 100.00 1.34e-14 . . . . 5342 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SUP37 abbreviation 5342 1 'SUPERMAN 37' common 5342 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 . TRP . 5342 1 2 . PRO . 5342 1 3 . PRO . 5342 1 4 . ARG . 5342 1 5 . SER . 5342 1 6 . TYR . 5342 1 7 . THR . 5342 1 8 . CYS . 5342 1 9 . SER . 5342 1 10 . PHE . 5342 1 11 . CYS . 5342 1 12 . LYS . 5342 1 13 . ARG . 5342 1 14 . GLU . 5342 1 15 . PHE . 5342 1 16 . ARG . 5342 1 17 . SER . 5342 1 18 . ALA . 5342 1 19 . GLN . 5342 1 20 . ALA . 5342 1 21 . LEU . 5342 1 22 . GLY . 5342 1 23 . GLY . 5342 1 24 . HIS . 5342 1 25 . MET . 5342 1 26 . ASN . 5342 1 27 . VAL . 5342 1 28 . HIS . 5342 1 29 . ARG . 5342 1 30 . ARG . 5342 1 31 . ASP . 5342 1 32 . ARG . 5342 1 33 . ALA . 5342 1 34 . ARG . 5342 1 35 . LEU . 5342 1 36 . ARG . 5342 1 37 . LEU . 5342 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 . TRP 1 1 5342 1 . PRO 2 2 5342 1 . PRO 3 3 5342 1 . ARG 4 4 5342 1 . SER 5 5 5342 1 . TYR 6 6 5342 1 . THR 7 7 5342 1 . CYS 8 8 5342 1 . SER 9 9 5342 1 . PHE 10 10 5342 1 . CYS 11 11 5342 1 . LYS 12 12 5342 1 . ARG 13 13 5342 1 . GLU 14 14 5342 1 . PHE 15 15 5342 1 . ARG 16 16 5342 1 . SER 17 17 5342 1 . ALA 18 18 5342 1 . GLN 19 19 5342 1 . ALA 20 20 5342 1 . LEU 21 21 5342 1 . GLY 22 22 5342 1 . GLY 23 23 5342 1 . HIS 24 24 5342 1 . MET 25 25 5342 1 . ASN 26 26 5342 1 . VAL 27 27 5342 1 . HIS 28 28 5342 1 . ARG 29 29 5342 1 . ARG 30 30 5342 1 . ASP 31 31 5342 1 . ARG 32 32 5342 1 . ALA 33 33 5342 1 . ARG 34 34 5342 1 . LEU 35 35 5342 1 . ARG 36 36 5342 1 . LEU 37 37 5342 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5342 _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 . 5342 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 5342 _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 $SUP37 . 3702 organism . 'Arabidopsis thaliana' 'thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . 5342 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 5342 _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 $SUP37 . 'chemical synthesis' . . . . . . . . . . . . . . . . 5342 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 5342 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _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.Atom_nomenclature_source . _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 Fri Jun 10 14:23:33 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 InChI=1S/Zn/q+2 InChI InChI 1.03 5342 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5342 ZN [Zn++] SMILES CACTVS 3.341 5342 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5342 ZN [Zn+2] SMILES ACDLabs 10.04 5342 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5342 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5342 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 5342 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5342 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 . 5342 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5342 _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 'SUPERMAN 37' . . . 1 $SUP37 . . 2 . . mM . . . . 5342 1 2 'ZINC (II) ION' . . . 2 $ZN . . 2.3 . . mM . . . . 5342 1 stop_ save_ ####################### # Sample conditions # ####################### save_Experimental_Conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Experimental_Conditions _Sample_condition_list.Entry_ID 5342 _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 6.3 0.1 n/a 5342 1 temperature 301 0.5 K 5342 1 stop_ save_ ############################ # Computer software used # ############################ save_Varian_Software_(VNMR) _Software.Sf_category software _Software.Sf_framecode Varian_Software_(VNMR) _Software.Entry_ID 5342 _Software.ID 1 _Software.Type . _Software.Name 'Varian Software (VNMR)' _Software.Version 'VNMR 6-1B' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra processing' 5342 1 stop_ save_ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 5342 _Software.ID 2 _Software.Type . _Software.Name PROSA _Software.Version . _Software.DOI . _Software.Details 'Guntert et al., 1992' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra processing' 5342 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5342 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details 'Bartels et.al, 1995' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra analysis' 5342 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5342 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AVANCE _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 5342 _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_spectrometer BRUKER AVANCE . 600 . . . 5342 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 5342 _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 '1H-1H DQFCOSY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Experimental_Conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5342 1 2 '1H-1H TOCSY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Experimental_Conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5342 1 3 '1H-1H NOESY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Experimental_Conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5342 1 4 '1H-1H ROESY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Experimental_Conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5342 1 stop_ 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 5342 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS METHYL . . . . ppm 0.00 external indirect . external_to_the_sample . . . . 5342 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_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts _Assigned_chem_shift_list.Entry_ID 5342 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Experimental_Conditions _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 '1H-1H DQFCOSY' 1 $Sample_1 . 5342 1 2 '1H-1H TOCSY' 1 $Sample_1 . 5342 1 3 '1H-1H NOESY' 1 $Sample_1 . 5342 1 4 '1H-1H ROESY' 1 $Sample_1 . 5342 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 TRP H H 1 8.08 0.007 . 1 . . . . . . . . . 5342 1 2 . 1 1 1 1 TRP HA H 1 4.49 0.007 . 1 . . . . . . . . . 5342 1 3 . 1 1 1 1 TRP HB2 H 1 3.10 0.007 . 1 . . . . . . . . . 5342 1 4 . 1 1 1 1 TRP HB3 H 1 3.14 0.007 . 1 . . . . . . . . . 5342 1 5 . 1 1 1 1 TRP HD1 H 1 7.26 0.007 . 1 . . . . . . . . . 5342 1 6 . 1 1 1 1 TRP HE1 H 1 10.04 0.007 . 1 . . . . . . . . . 5342 1 7 . 1 1 1 1 TRP HE3 H 1 7.62 0.007 . 1 . . . . . . . . . 5342 1 8 . 1 1 1 1 TRP HZ2 H 1 7.20 0.007 . 1 . . . . . . . . . 5342 1 9 . 1 1 1 1 TRP HZ3 H 1 7.19 0.007 . 1 . . . . . . . . . 5342 1 10 . 1 1 1 1 TRP HH2 H 1 7.46 0.007 . 1 . . . . . . . . . 5342 1 11 . 1 1 2 2 PRO HA H 1 4.43 0.007 . 1 . . . . . . . . . 5342 1 12 . 1 1 2 2 PRO HB2 H 1 1.84 0.007 . 1 . . . . . . . . . 5342 1 13 . 1 1 2 2 PRO HB3 H 1 2.26 0.007 . 1 . . . . . . . . . 5342 1 14 . 1 1 2 2 PRO HG2 H 1 1.96 0.007 . 1 . . . . . . . . . 5342 1 15 . 1 1 2 2 PRO HG3 H 1 1.96 0.007 . 1 . . . . . . . . . 5342 1 16 . 1 1 2 2 PRO HD2 H 1 3.60 0.007 . 1 . . . . . . . . . 5342 1 17 . 1 1 2 2 PRO HD3 H 1 3.81 0.007 . 1 . . . . . . . . . 5342 1 18 . 1 1 3 3 PRO HA H 1 4.42 0.007 . 1 . . . . . . . . . 5342 1 19 . 1 1 3 3 PRO HB2 H 1 1.84 0.007 . 1 . . . . . . . . . 5342 1 20 . 1 1 3 3 PRO HB3 H 1 2.27 0.007 . 1 . . . . . . . . . 5342 1 21 . 1 1 3 3 PRO HG2 H 1 1.99 0.007 . 1 . . . . . . . . . 5342 1 22 . 1 1 3 3 PRO HG3 H 1 1.99 0.007 . 1 . . . . . . . . . 5342 1 23 . 1 1 3 3 PRO HD2 H 1 3.56 0.007 . 1 . . . . . . . . . 5342 1 24 . 1 1 3 3 PRO HD3 H 1 3.84 0.007 . 1 . . . . . . . . . 5342 1 25 . 1 1 4 4 ARG H H 1 8.28 0.007 . 1 . . . . . . . . . 5342 1 26 . 1 1 4 4 ARG HA H 1 4.22 0.007 . 1 . . . . . . . . . 5342 1 27 . 1 1 4 4 ARG HB2 H 1 1.74 0.007 . 1 . . . . . . . . . 5342 1 28 . 1 1 4 4 ARG HB3 H 1 1.74 0.007 . 1 . . . . . . . . . 5342 1 29 . 1 1 4 4 ARG HG2 H 1 1.52 0.007 . 1 . . . . . . . . . 5342 1 30 . 1 1 4 4 ARG HG3 H 1 1.52 0.007 . 1 . . . . . . . . . 5342 1 31 . 1 1 4 4 ARG HD2 H 1 3.11 0.007 . 1 . . . . . . . . . 5342 1 32 . 1 1 4 4 ARG HD3 H 1 3.11 0.007 . 1 . . . . . . . . . 5342 1 33 . 1 1 5 5 SER H H 1 7.87 0.007 . 1 . . . . . . . . . 5342 1 34 . 1 1 5 5 SER HA H 1 4.52 0.007 . 1 . . . . . . . . . 5342 1 35 . 1 1 5 5 SER HB2 H 1 3.61 0.007 . 1 . . . . . . . . . 5342 1 36 . 1 1 5 5 SER HB3 H 1 3.61 0.007 . 1 . . . . . . . . . 5342 1 37 . 1 1 6 6 TYR H H 1 8.70 0.007 . 1 . . . . . . . . . 5342 1 38 . 1 1 6 6 TYR HA H 1 4.56 0.007 . 1 . . . . . . . . . 5342 1 39 . 1 1 6 6 TYR HB2 H 1 2.69 0.007 . 1 . . . . . . . . . 5342 1 40 . 1 1 6 6 TYR HB3 H 1 2.82 0.007 . 1 . . . . . . . . . 5342 1 41 . 1 1 6 6 TYR HD1 H 1 6.90 0.007 . 1 . . . . . . . . . 5342 1 42 . 1 1 6 6 TYR HD2 H 1 6.90 0.007 . 1 . . . . . . . . . 5342 1 43 . 1 1 6 6 TYR HE1 H 1 6.68 0.007 . 1 . . . . . . . . . 5342 1 44 . 1 1 6 6 TYR HE2 H 1 6.68 0.007 . 1 . . . . . . . . . 5342 1 45 . 1 1 7 7 THR H H 1 8.47 0.007 . 1 . . . . . . . . . 5342 1 46 . 1 1 7 7 THR HA H 1 4.91 0.007 . 1 . . . . . . . . . 5342 1 47 . 1 1 7 7 THR HB H 1 3.73 0.007 . 1 . . . . . . . . . 5342 1 48 . 1 1 7 7 THR HG21 H 1 0.94 0.007 . 1 . . . . . . . . . 5342 1 49 . 1 1 7 7 THR HG22 H 1 0.94 0.007 . 1 . . . . . . . . . 5342 1 50 . 1 1 7 7 THR HG23 H 1 0.94 0.007 . 1 . . . . . . . . . 5342 1 51 . 1 1 8 8 CYS H H 1 9.10 0.007 . 1 . . . . . . . . . 5342 1 52 . 1 1 8 8 CYS HA H 1 4.53 0.007 . 1 . . . . . . . . . 5342 1 53 . 1 1 8 8 CYS HB2 H 1 2.92 0.007 . 1 . . . . . . . . . 5342 1 54 . 1 1 8 8 CYS HB3 H 1 3.38 0.007 . 1 . . . . . . . . . 5342 1 55 . 1 1 9 9 SER H H 1 8.92 0.007 . 1 . . . . . . . . . 5342 1 56 . 1 1 9 9 SER HA H 1 4.10 0.007 . 1 . . . . . . . . . 5342 1 57 . 1 1 9 9 SER HB2 H 1 3.66 0.007 . 1 . . . . . . . . . 5342 1 58 . 1 1 9 9 SER HB3 H 1 3.72 0.007 . 1 . . . . . . . . . 5342 1 59 . 1 1 10 10 PHE H H 1 8.95 0.007 . 1 . . . . . . . . . 5342 1 60 . 1 1 10 10 PHE HA H 1 4.35 0.007 . 1 . . . . . . . . . 5342 1 61 . 1 1 10 10 PHE HB2 H 1 2.00 0.007 . 1 . . . . . . . . . 5342 1 62 . 1 1 10 10 PHE HB3 H 1 2.46 0.007 . 1 . . . . . . . . . 5342 1 63 . 1 1 10 10 PHE HD1 H 1 6.98 0.007 . 1 . . . . . . . . . 5342 1 64 . 1 1 10 10 PHE HD2 H 1 6.98 0.007 . 1 . . . . . . . . . 5342 1 65 . 1 1 10 10 PHE HE1 H 1 7.23 0.007 . 1 . . . . . . . . . 5342 1 66 . 1 1 10 10 PHE HE2 H 1 7.23 0.007 . 1 . . . . . . . . . 5342 1 67 . 1 1 10 10 PHE HZ H 1 7.25 0.007 . 1 . . . . . . . . . 5342 1 68 . 1 1 11 11 CYS H H 1 8.37 0.007 . 1 . . . . . . . . . 5342 1 69 . 1 1 11 11 CYS HA H 1 5.08 0.007 . 1 . . . . . . . . . 5342 1 70 . 1 1 11 11 CYS HB2 H 1 2.96 0.007 . 1 . . . . . . . . . 5342 1 71 . 1 1 11 11 CYS HB3 H 1 3.44 0.007 . 1 . . . . . . . . . 5342 1 72 . 1 1 12 12 LYS H H 1 8.01 0.007 . 1 . . . . . . . . . 5342 1 73 . 1 1 12 12 LYS HA H 1 4.06 0.007 . 1 . . . . . . . . . 5342 1 74 . 1 1 12 12 LYS HB2 H 1 1.95 0.007 . 1 . . . . . . . . . 5342 1 75 . 1 1 12 12 LYS HB3 H 1 2.14 0.007 . 1 . . . . . . . . . 5342 1 76 . 1 1 12 12 LYS HG2 H 1 1.20 0.007 . 1 . . . . . . . . . 5342 1 77 . 1 1 12 12 LYS HG3 H 1 1.33 0.007 . 1 . . . . . . . . . 5342 1 78 . 1 1 12 12 LYS HD2 H 1 1.54 0.007 . 1 . . . . . . . . . 5342 1 79 . 1 1 12 12 LYS HD3 H 1 1.65 0.007 . 1 . . . . . . . . . 5342 1 80 . 1 1 12 12 LYS HE2 H 1 2.98 0.007 . 1 . . . . . . . . . 5342 1 81 . 1 1 12 12 LYS HE3 H 1 2.98 0.007 . 1 . . . . . . . . . 5342 1 82 . 1 1 13 13 ARG H H 1 7.85 0.007 . 1 . . . . . . . . . 5342 1 83 . 1 1 13 13 ARG HA H 1 4.06 0.007 . 1 . . . . . . . . . 5342 1 84 . 1 1 13 13 ARG HB2 H 1 1.32 0.007 . 1 . . . . . . . . . 5342 1 85 . 1 1 13 13 ARG HB3 H 1 1.82 0.007 . 1 . . . . . . . . . 5342 1 86 . 1 1 13 13 ARG HG2 H 1 1.47 0.007 . 1 . . . . . . . . . 5342 1 87 . 1 1 13 13 ARG HG3 H 1 1.53 0.007 . 1 . . . . . . . . . 5342 1 88 . 1 1 13 13 ARG HD2 H 1 3.12 0.007 . 1 . . . . . . . . . 5342 1 89 . 1 1 13 13 ARG HD3 H 1 3.12 0.007 . 1 . . . . . . . . . 5342 1 90 . 1 1 14 14 GLU H H 1 7.99 0.007 . 1 . . . . . . . . . 5342 1 91 . 1 1 14 14 GLU HA H 1 4.80 0.007 . 1 . . . . . . . . . 5342 1 92 . 1 1 14 14 GLU HB2 H 1 1.67 0.007 . 1 . . . . . . . . . 5342 1 93 . 1 1 14 14 GLU HB3 H 1 1.75 0.007 . 1 . . . . . . . . . 5342 1 94 . 1 1 14 14 GLU HG2 H 1 2.14 0.007 . 1 . . . . . . . . . 5342 1 95 . 1 1 14 14 GLU HG3 H 1 2.14 0.007 . 1 . . . . . . . . . 5342 1 96 . 1 1 15 15 PHE H H 1 8.89 0.007 . 1 . . . . . . . . . 5342 1 97 . 1 1 15 15 PHE HA H 1 4.62 0.007 . 1 . . . . . . . . . 5342 1 98 . 1 1 15 15 PHE HB2 H 1 2.81 0.007 . 1 . . . . . . . . . 5342 1 99 . 1 1 15 15 PHE HB3 H 1 3.21 0.007 . 1 . . . . . . . . . 5342 1 100 . 1 1 15 15 PHE HD1 H 1 7.18 0.007 . 1 . . . . . . . . . 5342 1 101 . 1 1 15 15 PHE HD2 H 1 7.18 0.007 . 1 . . . . . . . . . 5342 1 102 . 1 1 15 15 PHE HE1 H 1 6.74 0.007 . 1 . . . . . . . . . 5342 1 103 . 1 1 15 15 PHE HE2 H 1 6.74 0.007 . 1 . . . . . . . . . 5342 1 104 . 1 1 15 15 PHE HZ H 1 5.95 0.007 . 1 . . . . . . . . . 5342 1 105 . 1 1 16 16 ARG H H 1 7.43 0.007 . 1 . . . . . . . . . 5342 1 106 . 1 1 16 16 ARG HA H 1 4.55 0.007 . 1 . . . . . . . . . 5342 1 107 . 1 1 16 16 ARG HB2 H 1 1.84 0.007 . 1 . . . . . . . . . 5342 1 108 . 1 1 16 16 ARG HB3 H 1 1.84 0.007 . 1 . . . . . . . . . 5342 1 109 . 1 1 16 16 ARG HG2 H 1 1.64 0.007 . 1 . . . . . . . . . 5342 1 110 . 1 1 16 16 ARG HG3 H 1 1.64 0.007 . 1 . . . . . . . . . 5342 1 111 . 1 1 16 16 ARG HD2 H 1 3.14 0.007 . 1 . . . . . . . . . 5342 1 112 . 1 1 16 16 ARG HD3 H 1 3.14 0.007 . 1 . . . . . . . . . 5342 1 113 . 1 1 17 17 SER H H 1 7.32 0.007 . 1 . . . . . . . . . 5342 1 114 . 1 1 17 17 SER HA H 1 4.39 0.007 . 1 . . . . . . . . . 5342 1 115 . 1 1 17 17 SER HB2 H 1 3.81 0.007 . 1 . . . . . . . . . 5342 1 116 . 1 1 17 17 SER HB3 H 1 4.06 0.007 . 1 . . . . . . . . . 5342 1 117 . 1 1 18 18 ALA H H 1 8.32 0.007 . 1 . . . . . . . . . 5342 1 118 . 1 1 18 18 ALA HA H 1 3.35 0.007 . 1 . . . . . . . . . 5342 1 119 . 1 1 18 18 ALA HB1 H 1 1.12 0.007 . 1 . . . . . . . . . 5342 1 120 . 1 1 18 18 ALA HB2 H 1 1.12 0.007 . 1 . . . . . . . . . 5342 1 121 . 1 1 18 18 ALA HB3 H 1 1.12 0.007 . 1 . . . . . . . . . 5342 1 122 . 1 1 19 19 GLN H H 1 7.88 0.007 . 1 . . . . . . . . . 5342 1 123 . 1 1 19 19 GLN HA H 1 3.94 0.007 . 1 . . . . . . . . . 5342 1 124 . 1 1 19 19 GLN HB2 H 1 1.90 0.007 . 1 . . . . . . . . . 5342 1 125 . 1 1 19 19 GLN HB3 H 1 1.99 0.007 . 1 . . . . . . . . . 5342 1 126 . 1 1 19 19 GLN HG2 H 1 2.34 0.007 . 1 . . . . . . . . . 5342 1 127 . 1 1 19 19 GLN HG3 H 1 2.34 0.007 . 1 . . . . . . . . . 5342 1 128 . 1 1 20 20 ALA H H 1 7.88 0.007 . 1 . . . . . . . . . 5342 1 129 . 1 1 20 20 ALA HA H 1 4.05 0.007 . 1 . . . . . . . . . 5342 1 130 . 1 1 20 20 ALA HB1 H 1 1.53 0.007 . 1 . . . . . . . . . 5342 1 131 . 1 1 20 20 ALA HB2 H 1 1.53 0.007 . 1 . . . . . . . . . 5342 1 132 . 1 1 20 20 ALA HB3 H 1 1.53 0.007 . 1 . . . . . . . . . 5342 1 133 . 1 1 21 21 LEU H H 1 7.35 0.007 . 1 . . . . . . . . . 5342 1 134 . 1 1 21 21 LEU HA H 1 3.12 0.007 . 1 . . . . . . . . . 5342 1 135 . 1 1 21 21 LEU HB2 H 1 1.27 0.007 . 1 . . . . . . . . . 5342 1 136 . 1 1 21 21 LEU HB3 H 1 1.76 0.007 . 1 . . . . . . . . . 5342 1 137 . 1 1 21 21 LEU HG H 1 1.53 0.007 . 1 . . . . . . . . . 5342 1 138 . 1 1 21 21 LEU HD11 H 1 0.92 0.007 . 1 . . . . . . . . . 5342 1 139 . 1 1 21 21 LEU HD12 H 1 0.92 0.007 . 1 . . . . . . . . . 5342 1 140 . 1 1 21 21 LEU HD13 H 1 0.92 0.007 . 1 . . . . . . . . . 5342 1 141 . 1 1 21 21 LEU HD21 H 1 0.98 0.007 . 1 . . . . . . . . . 5342 1 142 . 1 1 21 21 LEU HD22 H 1 0.98 0.007 . 1 . . . . . . . . . 5342 1 143 . 1 1 21 21 LEU HD23 H 1 0.98 0.007 . 1 . . . . . . . . . 5342 1 144 . 1 1 22 22 GLY H H 1 8.30 0.007 . 1 . . . . . . . . . 5342 1 145 . 1 1 22 22 GLY HA2 H 1 3.65 0.007 . 1 . . . . . . . . . 5342 1 146 . 1 1 22 22 GLY HA3 H 1 3.79 0.007 . 1 . . . . . . . . . 5342 1 147 . 1 1 23 23 GLY H H 1 7.88 0.007 . 1 . . . . . . . . . 5342 1 148 . 1 1 23 23 GLY HA2 H 1 3.81 0.007 . 1 . . . . . . . . . 5342 1 149 . 1 1 23 23 GLY HA3 H 1 4.05 0.007 . 1 . . . . . . . . . 5342 1 150 . 1 1 24 24 HIS H H 1 7.46 0.007 . 1 . . . . . . . . . 5342 1 151 . 1 1 24 24 HIS HA H 1 4.27 0.007 . 1 . . . . . . . . . 5342 1 152 . 1 1 24 24 HIS HB2 H 1 2.65 0.007 . 1 . . . . . . . . . 5342 1 153 . 1 1 24 24 HIS HB3 H 1 3.01 0.007 . 1 . . . . . . . . . 5342 1 154 . 1 1 24 24 HIS HD2 H 1 6.99 0.007 . 3 . . . . . . . . . 5342 1 155 . 1 1 24 24 HIS HE1 H 1 7.97 0.007 . 3 . . . . . . . . . 5342 1 156 . 1 1 25 25 MET H H 1 7.44 0.007 . 1 . . . . . . . . . 5342 1 157 . 1 1 25 25 MET HA H 1 4.04 0.007 . 1 . . . . . . . . . 5342 1 158 . 1 1 25 25 MET HB2 H 1 1.65 0.007 . 1 . . . . . . . . . 5342 1 159 . 1 1 25 25 MET HB3 H 1 1.83 0.007 . 1 . . . . . . . . . 5342 1 160 . 1 1 25 25 MET HG2 H 1 2.15 0.007 . 1 . . . . . . . . . 5342 1 161 . 1 1 25 25 MET HG3 H 1 2.15 0.007 . 1 . . . . . . . . . 5342 1 162 . 1 1 25 25 MET HE1 H 1 2.44 0.007 . 1 . . . . . . . . . 5342 1 163 . 1 1 25 25 MET HE2 H 1 2.44 0.007 . 1 . . . . . . . . . 5342 1 164 . 1 1 25 25 MET HE3 H 1 2.44 0.007 . 1 . . . . . . . . . 5342 1 165 . 1 1 26 26 ASN H H 1 7.35 0.007 . 1 . . . . . . . . . 5342 1 166 . 1 1 26 26 ASN HA H 1 4.31 0.007 . 1 . . . . . . . . . 5342 1 167 . 1 1 26 26 ASN HB2 H 1 2.70 0.007 . 1 . . . . . . . . . 5342 1 168 . 1 1 26 26 ASN HB3 H 1 2.76 0.007 . 1 . . . . . . . . . 5342 1 169 . 1 1 27 27 VAL H H 1 7.86 0.007 . 1 . . . . . . . . . 5342 1 170 . 1 1 27 27 VAL HA H 1 3.73 0.007 . 1 . . . . . . . . . 5342 1 171 . 1 1 27 27 VAL HB H 1 1.80 0.007 . 1 . . . . . . . . . 5342 1 172 . 1 1 27 27 VAL HG11 H 1 0.47 0.007 . 1 . . . . . . . . . 5342 1 173 . 1 1 27 27 VAL HG12 H 1 0.47 0.007 . 1 . . . . . . . . . 5342 1 174 . 1 1 27 27 VAL HG13 H 1 0.47 0.007 . 1 . . . . . . . . . 5342 1 175 . 1 1 27 27 VAL HG21 H 1 0.57 0.007 . 1 . . . . . . . . . 5342 1 176 . 1 1 27 27 VAL HG22 H 1 0.57 0.007 . 1 . . . . . . . . . 5342 1 177 . 1 1 27 27 VAL HG23 H 1 0.57 0.007 . 1 . . . . . . . . . 5342 1 178 . 1 1 28 28 HIS H H 1 6.95 0.007 . 1 . . . . . . . . . 5342 1 179 . 1 1 28 28 HIS HA H 1 4.57 0.007 . 1 . . . . . . . . . 5342 1 180 . 1 1 28 28 HIS HB2 H 1 2.42 0.007 . 1 . . . . . . . . . 5342 1 181 . 1 1 28 28 HIS HB3 H 1 2.57 0.007 . 1 . . . . . . . . . 5342 1 182 . 1 1 28 28 HIS HD2 H 1 6.77 0.007 . 1 . . . . . . . . . 5342 1 183 . 1 1 28 28 HIS HE1 H 1 8.04 0.007 . 1 . . . . . . . . . 5342 1 184 . 1 1 29 29 ARG H H 1 7.44 0.007 . 1 . . . . . . . . . 5342 1 185 . 1 1 29 29 ARG HA H 1 4.73 0.007 . 1 . . . . . . . . . 5342 1 186 . 1 1 29 29 ARG HB2 H 1 1.65 0.007 . 1 . . . . . . . . . 5342 1 187 . 1 1 29 29 ARG HB3 H 1 1.65 0.007 . 1 . . . . . . . . . 5342 1 188 . 1 1 29 29 ARG HG2 H 1 1.55 0.007 . 1 . . . . . . . . . 5342 1 189 . 1 1 29 29 ARG HG3 H 1 1.55 0.007 . 1 . . . . . . . . . 5342 1 190 . 1 1 29 29 ARG HD2 H 1 3.20 0.007 . 1 . . . . . . . . . 5342 1 191 . 1 1 29 29 ARG HD3 H 1 3.20 0.007 . 1 . . . . . . . . . 5342 1 192 . 1 1 30 30 ARG H H 1 8.28 0.007 . 1 . . . . . . . . . 5342 1 193 . 1 1 30 30 ARG HA H 1 4.13 0.007 . 1 . . . . . . . . . 5342 1 194 . 1 1 30 30 ARG HB2 H 1 1.63 0.007 . 1 . . . . . . . . . 5342 1 195 . 1 1 30 30 ARG HB3 H 1 1.63 0.007 . 1 . . . . . . . . . 5342 1 196 . 1 1 30 30 ARG HG2 H 1 1.53 0.007 . 1 . . . . . . . . . 5342 1 197 . 1 1 30 30 ARG HG3 H 1 1.53 0.007 . 1 . . . . . . . . . 5342 1 198 . 1 1 30 30 ARG HD2 H 1 3.12 0.007 . 1 . . . . . . . . . 5342 1 199 . 1 1 30 30 ARG HD3 H 1 3.12 0.007 . 1 . . . . . . . . . 5342 1 200 . 1 1 31 31 ASP H H 1 7.80 0.007 . 1 . . . . . . . . . 5342 1 201 . 1 1 31 31 ASP HA H 1 4.50 0.007 . 1 . . . . . . . . . 5342 1 202 . 1 1 31 31 ASP HB2 H 1 3.56 0.007 . 1 . . . . . . . . . 5342 1 203 . 1 1 31 31 ASP HB3 H 1 3.56 0.007 . 1 . . . . . . . . . 5342 1 204 . 1 1 32 32 ARG H H 1 8.09 0.007 . 1 . . . . . . . . . 5342 1 205 . 1 1 32 32 ARG HA H 1 4.26 0.007 . 1 . . . . . . . . . 5342 1 206 . 1 1 32 32 ARG HB2 H 1 1.80 0.007 . 1 . . . . . . . . . 5342 1 207 . 1 1 32 32 ARG HB3 H 1 1.80 0.007 . 1 . . . . . . . . . 5342 1 208 . 1 1 32 32 ARG HG2 H 1 1.61 0.007 . 1 . . . . . . . . . 5342 1 209 . 1 1 32 32 ARG HG3 H 1 1.61 0.007 . 1 . . . . . . . . . 5342 1 210 . 1 1 32 32 ARG HD2 H 1 3.12 0.007 . 1 . . . . . . . . . 5342 1 211 . 1 1 32 32 ARG HD3 H 1 3.12 0.007 . 1 . . . . . . . . . 5342 1 212 . 1 1 33 33 ALA H H 1 8.02 0.007 . 1 . . . . . . . . . 5342 1 213 . 1 1 33 33 ALA HA H 1 4.19 0.007 . 1 . . . . . . . . . 5342 1 214 . 1 1 33 33 ALA HB1 H 1 1.39 0.007 . 1 . . . . . . . . . 5342 1 215 . 1 1 33 33 ALA HB2 H 1 1.39 0.007 . 1 . . . . . . . . . 5342 1 216 . 1 1 33 33 ALA HB3 H 1 1.39 0.007 . 1 . . . . . . . . . 5342 1 217 . 1 1 34 34 ARG H H 1 7.93 0.007 . 1 . . . . . . . . . 5342 1 218 . 1 1 34 34 ARG HA H 1 4.18 0.007 . 1 . . . . . . . . . 5342 1 219 . 1 1 34 34 ARG HB2 H 1 1.78 0.007 . 1 . . . . . . . . . 5342 1 220 . 1 1 34 34 ARG HB3 H 1 1.83 0.007 . 1 . . . . . . . . . 5342 1 221 . 1 1 34 34 ARG HG2 H 1 1.56 0.007 . 1 . . . . . . . . . 5342 1 222 . 1 1 34 34 ARG HG3 H 1 1.56 0.007 . 1 . . . . . . . . . 5342 1 223 . 1 1 34 34 ARG HD2 H 1 3.14 0.007 . 1 . . . . . . . . . 5342 1 224 . 1 1 34 34 ARG HD3 H 1 3.14 0.007 . 1 . . . . . . . . . 5342 1 225 . 1 1 35 35 LEU H H 1 7.89 0.007 . 1 . . . . . . . . . 5342 1 226 . 1 1 35 35 LEU HA H 1 4.23 0.007 . 1 . . . . . . . . . 5342 1 227 . 1 1 35 35 LEU HB2 H 1 1.64 0.007 . 1 . . . . . . . . . 5342 1 228 . 1 1 35 35 LEU HB3 H 1 1.64 0.007 . 1 . . . . . . . . . 5342 1 229 . 1 1 35 35 LEU HG H 1 1.60 0.007 . 1 . . . . . . . . . 5342 1 230 . 1 1 35 35 LEU HD11 H 1 0.81 0.007 . 1 . . . . . . . . . 5342 1 231 . 1 1 35 35 LEU HD12 H 1 0.81 0.007 . 1 . . . . . . . . . 5342 1 232 . 1 1 35 35 LEU HD13 H 1 0.81 0.007 . 1 . . . . . . . . . 5342 1 233 . 1 1 35 35 LEU HD21 H 1 0.88 0.007 . 1 . . . . . . . . . 5342 1 234 . 1 1 35 35 LEU HD22 H 1 0.88 0.007 . 1 . . . . . . . . . 5342 1 235 . 1 1 35 35 LEU HD23 H 1 0.88 0.007 . 1 . . . . . . . . . 5342 1 236 . 1 1 36 36 ARG H H 1 8.03 0.007 . 1 . . . . . . . . . 5342 1 237 . 1 1 36 36 ARG HA H 1 4.25 0.007 . 1 . . . . . . . . . 5342 1 238 . 1 1 36 36 ARG HB2 H 1 1.62 0.007 . 1 . . . . . . . . . 5342 1 239 . 1 1 36 36 ARG HB3 H 1 1.62 0.007 . 1 . . . . . . . . . 5342 1 240 . 1 1 36 36 ARG HG2 H 1 1.57 0.007 . 1 . . . . . . . . . 5342 1 241 . 1 1 36 36 ARG HG3 H 1 1.57 0.007 . 1 . . . . . . . . . 5342 1 242 . 1 1 36 36 ARG HD2 H 1 3.11 0.007 . 1 . . . . . . . . . 5342 1 243 . 1 1 36 36 ARG HD3 H 1 3.11 0.007 . 1 . . . . . . . . . 5342 1 244 . 1 1 37 37 LEU H H 1 7.89 0.007 . 1 . . . . . . . . . 5342 1 245 . 1 1 37 37 LEU HA H 1 4.23 0.007 . 1 . . . . . . . . . 5342 1 246 . 1 1 37 37 LEU HB2 H 1 1.64 0.007 . 1 . . . . . . . . . 5342 1 247 . 1 1 37 37 LEU HB3 H 1 1.64 0.007 . 1 . . . . . . . . . 5342 1 248 . 1 1 37 37 LEU HG H 1 1.57 0.007 . 1 . . . . . . . . . 5342 1 249 . 1 1 37 37 LEU HD11 H 1 0.81 0.007 . 1 . . . . . . . . . 5342 1 250 . 1 1 37 37 LEU HD12 H 1 0.81 0.007 . 1 . . . . . . . . . 5342 1 251 . 1 1 37 37 LEU HD13 H 1 0.81 0.007 . 1 . . . . . . . . . 5342 1 252 . 1 1 37 37 LEU HD21 H 1 0.88 0.007 . 1 . . . . . . . . . 5342 1 253 . 1 1 37 37 LEU HD22 H 1 0.88 0.007 . 1 . . . . . . . . . 5342 1 254 . 1 1 37 37 LEU HD23 H 1 0.88 0.007 . 1 . . . . . . . . . 5342 1 stop_ save_