data_6747 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6747 _Entry.Title ; Assignment of 50S ribosomal protein L40e ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-07-25 _Entry.Accession_date 2005-07-25 _Entry.Last_release_date 2006-02-23 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Bin Wu . . . 6747 2 Adelina Yee . . . 6747 3 Jonathan Lukin . . . 6747 4 Anthomy Semesi . . . 6747 5 Alexander Lemak . . . 6747 6 Theresa Ramelot . . . 6747 7 Michael Kennedy . . . 6747 8 Cheryl Arrowsmith . H. . 6747 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6747 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 383 6747 '13C chemical shifts' 235 6747 '15N chemical shifts' 47 6747 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 . . 2006-02-23 2005-07-25 original author . 6747 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6747 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure of 50S ribosomal protein L40e from Sulfolobus solfataricus' _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Bin Wu . . . 6747 1 2 Adelina Yee . . . 6747 1 3 Jonathan Lukin . . . 6747 1 4 Anthony Semesi . . . 6747 1 5 Alexander Lemak . . . 6747 1 6 Theresa Ramelot . . . 6747 1 7 Michael Kennedy . . . 6747 1 8 Cheryl Arrowsmith . H. . 6747 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '50S ribosomal protein L40e' 6747 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_sso5336 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_sso5336 _Assembly.Entry_ID 6747 _Assembly.ID 1 _Assembly.Name '50S ribosomal protein L40e' _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 6747 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 sso5336 1 $sso5336 . . . native . . . . . 6747 1 2 'ZINC (II) ION' 2 $ZN . . . native . . . . . 6747 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 22 22 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6747 1 2 coordination single . 1 . 1 CYS 25 25 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6747 1 3 coordination single . 1 . 1 CYS 36 36 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6747 1 4 coordination single . 1 . 1 CYS 39 39 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6747 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID '50S ribosomal protein L40e' system 6747 1 sso5336 abbreviation 6747 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID '50S ribosomal protein L40e' 6747 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_sso5336 _Entity.Sf_category entity _Entity.Sf_framecode sso5336 _Entity.Entry_ID 6747 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '50S ribosomal protein L40e' _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 ; MPLTDPAKLQIVQQRVFLKK VCRKCGALNPIRATKCRRCH STNLRLKKKELPTKKG ; _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 56 _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 6444 _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 . . REF NP_341727 . '50S ribosomal protein L40e [Sulfolobus solfataricus P2]' . . . . . 100.00 56 100.00 100.00 1.21e-23 . . . . 6747 1 . . SWISS-PROT Q980V5 . '50S ribosomal protein L40e' . . . . . 100.00 56 100.00 100.00 1.21e-23 . . . . 6747 1 . . PDB 2AYJ . 'Solution Structure Of 50s Ribosomal Protein L40e From Sulfolobus Solfataricus' . . . . . 100.00 56 100.00 100.00 1.21e-23 . . . . 6747 1 . . GenBank AAK40517 . 'LSU ribosomal protein L40E (rpl40E) [Sulfolobus solfataricus P2]' . . . . . 100.00 56 100.00 100.00 1.21e-23 . . . . 6747 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '50S ribosomal protein L40e' common 6747 1 sso5336 abbreviation 6747 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 . MET . 6747 1 2 . PRO . 6747 1 3 . LEU . 6747 1 4 . THR . 6747 1 5 . ASP . 6747 1 6 . PRO . 6747 1 7 . ALA . 6747 1 8 . LYS . 6747 1 9 . LEU . 6747 1 10 . GLN . 6747 1 11 . ILE . 6747 1 12 . VAL . 6747 1 13 . GLN . 6747 1 14 . GLN . 6747 1 15 . ARG . 6747 1 16 . VAL . 6747 1 17 . PHE . 6747 1 18 . LEU . 6747 1 19 . LYS . 6747 1 20 . LYS . 6747 1 21 . VAL . 6747 1 22 . CYS . 6747 1 23 . ARG . 6747 1 24 . LYS . 6747 1 25 . CYS . 6747 1 26 . GLY . 6747 1 27 . ALA . 6747 1 28 . LEU . 6747 1 29 . ASN . 6747 1 30 . PRO . 6747 1 31 . ILE . 6747 1 32 . ARG . 6747 1 33 . ALA . 6747 1 34 . THR . 6747 1 35 . LYS . 6747 1 36 . CYS . 6747 1 37 . ARG . 6747 1 38 . ARG . 6747 1 39 . CYS . 6747 1 40 . HIS . 6747 1 41 . SER . 6747 1 42 . THR . 6747 1 43 . ASN . 6747 1 44 . LEU . 6747 1 45 . ARG . 6747 1 46 . LEU . 6747 1 47 . LYS . 6747 1 48 . LYS . 6747 1 49 . LYS . 6747 1 50 . GLU . 6747 1 51 . LEU . 6747 1 52 . PRO . 6747 1 53 . THR . 6747 1 54 . LYS . 6747 1 55 . LYS . 6747 1 56 . GLY . 6747 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6747 1 . PRO 2 2 6747 1 . LEU 3 3 6747 1 . THR 4 4 6747 1 . ASP 5 5 6747 1 . PRO 6 6 6747 1 . ALA 7 7 6747 1 . LYS 8 8 6747 1 . LEU 9 9 6747 1 . GLN 10 10 6747 1 . ILE 11 11 6747 1 . VAL 12 12 6747 1 . GLN 13 13 6747 1 . GLN 14 14 6747 1 . ARG 15 15 6747 1 . VAL 16 16 6747 1 . PHE 17 17 6747 1 . LEU 18 18 6747 1 . LYS 19 19 6747 1 . LYS 20 20 6747 1 . VAL 21 21 6747 1 . CYS 22 22 6747 1 . ARG 23 23 6747 1 . LYS 24 24 6747 1 . CYS 25 25 6747 1 . GLY 26 26 6747 1 . ALA 27 27 6747 1 . LEU 28 28 6747 1 . ASN 29 29 6747 1 . PRO 30 30 6747 1 . ILE 31 31 6747 1 . ARG 32 32 6747 1 . ALA 33 33 6747 1 . THR 34 34 6747 1 . LYS 35 35 6747 1 . CYS 36 36 6747 1 . ARG 37 37 6747 1 . ARG 38 38 6747 1 . CYS 39 39 6747 1 . HIS 40 40 6747 1 . SER 41 41 6747 1 . THR 42 42 6747 1 . ASN 43 43 6747 1 . LEU 44 44 6747 1 . ARG 45 45 6747 1 . LEU 46 46 6747 1 . LYS 47 47 6747 1 . LYS 48 48 6747 1 . LYS 49 49 6747 1 . GLU 50 50 6747 1 . LEU 51 51 6747 1 . PRO 52 52 6747 1 . THR 53 53 6747 1 . LYS 54 54 6747 1 . LYS 55 55 6747 1 . GLY 56 56 6747 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 6747 _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 . 6747 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 6747 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $sso5336 . 2303 organism . 'sulfolobus solfataricus' 'Sulfolobus solfataricus' . . Archaea . sulfolobus solfataricus . . . . . . . . . . . . . . . . . . . . . 6747 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 6747 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $sso5336 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . plasmid . . PET15B . . . . . . 6747 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 6747 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on 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 [Zn+2] SMILES ACDLabs 10.04 6747 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 6747 ZN [Zn++] SMILES CACTVS 3.341 6747 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6747 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6747 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 6747 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6747 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 6747 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6747 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 . 6747 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6747 _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 '50S ribosomal protein L40e' '[U-13C; U-15N]' . . 1 $sso5336 . . 1 . . mM . . . . 6747 1 2 NaCl . . . . . . . 450 . . mM . . . . 6747 1 3 Phosphate . . . . . . . 25 . . mM . . . . 6747 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_set1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_set1 _Sample_condition_list.Entry_ID 6747 _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 6.5 0.2 pH 6747 1 temperature 298 1 K 6747 1 'ionic strength' 0.45 . M 6747 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 6747 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.95 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral analysis' 6747 1 assignemt 6747 1 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 6747 _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 6747 _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 . . . 6747 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 6747 _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 '15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 2 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 3 HNcaCO . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 4 CBCAcoNH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 5 HNCB . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 6 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 7 HNcoCA . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 8 HBHAcoNH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 9 CCTOCSY_NH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 10 HCCTOCSY_NH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 11 HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 12 '13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 13 HCCHCOSY . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 14 '15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 15 '13C NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6747 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNcaCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CBCAcoNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNcoCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HBHAcoNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name CCTOCSY_NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HCCTOCSY_NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name HCCHCOSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_15 _NMR_spec_expt.Entry_ID 6747 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name '13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6747 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 6747 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6747 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6747 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 6747 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set1 _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 '15N HSQC' 1 $sample_1 . 6747 1 2 HNCO 1 $sample_1 . 6747 1 3 HNcaCO 1 $sample_1 . 6747 1 4 CBCAcoNH 1 $sample_1 . 6747 1 5 HNCB 1 $sample_1 . 6747 1 6 HNCA 1 $sample_1 . 6747 1 7 HNcoCA 1 $sample_1 . 6747 1 8 HBHAcoNH 1 $sample_1 . 6747 1 9 CCTOCSY_NH 1 $sample_1 . 6747 1 10 HCCTOCSY_NH 1 $sample_1 . 6747 1 11 HNHA 1 $sample_1 . 6747 1 12 '13C HSQC' 1 $sample_1 . 6747 1 13 HCCHCOSY 1 $sample_1 . 6747 1 14 '15N NOESY' 1 $sample_1 . 6747 1 15 '13C NOESY' 1 $sample_1 . 6747 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 MET N N 15 123.126 0.400 . 1 . . . . . . . . 6747 1 2 . 1 1 1 1 MET H H 1 8.233 0.020 . 1 . . . . . . . . 6747 1 3 . 1 1 1 1 MET CA C 13 52.930 0.400 . 1 . . . . . . . . 6747 1 4 . 1 1 1 1 MET HA H 1 4.707 0.020 . 1 . . . . . . . . 6747 1 5 . 1 1 1 1 MET CB C 13 32.430 0.400 . 1 . . . . . . . . 6747 1 6 . 1 1 1 1 MET HB2 H 1 1.994 0.020 . 2 . . . . . . . . 6747 1 7 . 1 1 1 1 MET HB3 H 1 1.872 0.020 . 2 . . . . . . . . 6747 1 8 . 1 1 1 1 MET CG C 13 31.860 0.400 . 1 . . . . . . . . 6747 1 9 . 1 1 1 1 MET HG2 H 1 2.486 0.020 . 2 . . . . . . . . 6747 1 10 . 1 1 1 1 MET HG3 H 1 2.406 0.020 . 2 . . . . . . . . 6747 1 11 . 1 1 1 1 MET C C 13 173.804 0.400 . 1 . . . . . . . . 6747 1 12 . 1 1 2 2 PRO CD C 13 50.530 0.400 . 1 . . . . . . . . 6747 1 13 . 1 1 2 2 PRO CA C 13 62.860 0.400 . 1 . . . . . . . . 6747 1 14 . 1 1 2 2 PRO HA H 1 4.375 0.020 . 1 . . . . . . . . 6747 1 15 . 1 1 2 2 PRO CB C 13 31.970 0.400 . 1 . . . . . . . . 6747 1 16 . 1 1 2 2 PRO HB2 H 1 2.238 0.020 . 2 . . . . . . . . 6747 1 17 . 1 1 2 2 PRO HB3 H 1 1.864 0.020 . 2 . . . . . . . . 6747 1 18 . 1 1 2 2 PRO CG C 13 27.290 0.400 . 1 . . . . . . . . 6747 1 19 . 1 1 2 2 PRO HG2 H 1 1.975 0.020 . 2 . . . . . . . . 6747 1 20 . 1 1 2 2 PRO HG3 H 1 1.930 0.020 . 2 . . . . . . . . 6747 1 21 . 1 1 2 2 PRO HD2 H 1 3.653 0.020 . 2 . . . . . . . . 6747 1 22 . 1 1 2 2 PRO HD3 H 1 3.595 0.020 . 2 . . . . . . . . 6747 1 23 . 1 1 2 2 PRO C C 13 176.739 0.400 . 1 . . . . . . . . 6747 1 24 . 1 1 3 3 LEU N N 15 122.347 0.400 . 1 . . . . . . . . 6747 1 25 . 1 1 3 3 LEU H H 1 8.420 0.020 . 1 . . . . . . . . 6747 1 26 . 1 1 3 3 LEU CA C 13 54.930 0.400 . 1 . . . . . . . . 6747 1 27 . 1 1 3 3 LEU HA H 1 4.348 0.020 . 1 . . . . . . . . 6747 1 28 . 1 1 3 3 LEU CB C 13 42.200 0.400 . 1 . . . . . . . . 6747 1 29 . 1 1 3 3 LEU HB2 H 1 1.641 0.020 . 2 . . . . . . . . 6747 1 30 . 1 1 3 3 LEU HB3 H 1 1.564 0.020 . 2 . . . . . . . . 6747 1 31 . 1 1 3 3 LEU CG C 13 26.780 0.400 . 1 . . . . . . . . 6747 1 32 . 1 1 3 3 LEU HD11 H 1 0.856 0.020 . 2 . . . . . . . . 6747 1 33 . 1 1 3 3 LEU HD12 H 1 0.856 0.020 . 2 . . . . . . . . 6747 1 34 . 1 1 3 3 LEU HD13 H 1 0.856 0.020 . 2 . . . . . . . . 6747 1 35 . 1 1 3 3 LEU HD21 H 1 0.836 0.020 . 2 . . . . . . . . 6747 1 36 . 1 1 3 3 LEU HD22 H 1 0.836 0.020 . 2 . . . . . . . . 6747 1 37 . 1 1 3 3 LEU HD23 H 1 0.836 0.020 . 2 . . . . . . . . 6747 1 38 . 1 1 3 3 LEU CD1 C 13 23.990 0.400 . 1 . . . . . . . . 6747 1 39 . 1 1 3 3 LEU CD2 C 13 23.490 0.400 . 1 . . . . . . . . 6747 1 40 . 1 1 3 3 LEU C C 13 177.569 0.400 . 1 . . . . . . . . 6747 1 41 . 1 1 4 4 THR N N 15 114.709 0.400 . 1 . . . . . . . . 6747 1 42 . 1 1 4 4 THR H H 1 8.065 0.020 . 1 . . . . . . . . 6747 1 43 . 1 1 4 4 THR CA C 13 61.110 0.400 . 1 . . . . . . . . 6747 1 44 . 1 1 4 4 THR HA H 1 4.295 0.020 . 1 . . . . . . . . 6747 1 45 . 1 1 4 4 THR CB C 13 70.020 0.400 . 1 . . . . . . . . 6747 1 46 . 1 1 4 4 THR HB H 1 4.149 0.020 . 1 . . . . . . . . 6747 1 47 . 1 1 4 4 THR HG21 H 1 1.150 0.020 . 1 . . . . . . . . 6747 1 48 . 1 1 4 4 THR HG22 H 1 1.150 0.020 . 1 . . . . . . . . 6747 1 49 . 1 1 4 4 THR HG23 H 1 1.150 0.020 . 1 . . . . . . . . 6747 1 50 . 1 1 4 4 THR CG2 C 13 21.580 0.400 . 1 . . . . . . . . 6747 1 51 . 1 1 4 4 THR C C 13 173.774 0.400 . 1 . . . . . . . . 6747 1 52 . 1 1 5 5 ASP N N 15 124.137 0.400 . 1 . . . . . . . . 6747 1 53 . 1 1 5 5 ASP H H 1 8.302 0.020 . 1 . . . . . . . . 6747 1 54 . 1 1 5 5 ASP CA C 13 52.300 0.400 . 1 . . . . . . . . 6747 1 55 . 1 1 5 5 ASP HA H 1 4.839 0.020 . 1 . . . . . . . . 6747 1 56 . 1 1 5 5 ASP CB C 13 41.450 0.400 . 1 . . . . . . . . 6747 1 57 . 1 1 5 5 ASP HB2 H 1 2.731 0.020 . 2 . . . . . . . . 6747 1 58 . 1 1 5 5 ASP HB3 H 1 2.570 0.020 . 2 . . . . . . . . 6747 1 59 . 1 1 6 6 PRO CD C 13 50.910 0.400 . 1 . . . . . . . . 6747 1 60 . 1 1 6 6 PRO CA C 13 63.820 0.400 . 1 . . . . . . . . 6747 1 61 . 1 1 6 6 PRO HA H 1 4.307 0.020 . 1 . . . . . . . . 6747 1 62 . 1 1 6 6 PRO CB C 13 31.970 0.400 . 1 . . . . . . . . 6747 1 63 . 1 1 6 6 PRO HB2 H 1 2.297 0.020 . 2 . . . . . . . . 6747 1 64 . 1 1 6 6 PRO HB3 H 1 1.950 0.020 . 2 . . . . . . . . 6747 1 65 . 1 1 6 6 PRO CG C 13 27.330 0.400 . 1 . . . . . . . . 6747 1 66 . 1 1 6 6 PRO HG2 H 1 2.017 0.020 . 1 . . . . . . . . 6747 1 67 . 1 1 6 6 PRO HG3 H 1 2.017 0.020 . 1 . . . . . . . . 6747 1 68 . 1 1 6 6 PRO HD2 H 1 3.872 0.020 . 2 . . . . . . . . 6747 1 69 . 1 1 6 6 PRO HD3 H 1 3.829 0.020 . 2 . . . . . . . . 6747 1 70 . 1 1 6 6 PRO C C 13 177.539 0.400 . 1 . . . . . . . . 6747 1 71 . 1 1 7 7 ALA N N 15 121.596 0.400 . 1 . . . . . . . . 6747 1 72 . 1 1 7 7 ALA H H 1 8.329 0.020 . 1 . . . . . . . . 6747 1 73 . 1 1 7 7 ALA CA C 13 52.980 0.400 . 1 . . . . . . . . 6747 1 74 . 1 1 7 7 ALA HA H 1 4.221 0.020 . 1 . . . . . . . . 6747 1 75 . 1 1 7 7 ALA HB1 H 1 1.398 0.020 . 1 . . . . . . . . 6747 1 76 . 1 1 7 7 ALA HB2 H 1 1.398 0.020 . 1 . . . . . . . . 6747 1 77 . 1 1 7 7 ALA HB3 H 1 1.398 0.020 . 1 . . . . . . . . 6747 1 78 . 1 1 7 7 ALA CB C 13 18.840 0.400 . 1 . . . . . . . . 6747 1 79 . 1 1 7 7 ALA C C 13 178.765 0.400 . 1 . . . . . . . . 6747 1 80 . 1 1 8 8 LYS N N 15 118.404 0.400 . 1 . . . . . . . . 6747 1 81 . 1 1 8 8 LYS H H 1 7.911 0.020 . 1 . . . . . . . . 6747 1 82 . 1 1 8 8 LYS CA C 13 56.470 0.400 . 1 . . . . . . . . 6747 1 83 . 1 1 8 8 LYS HA H 1 4.229 0.020 . 1 . . . . . . . . 6747 1 84 . 1 1 8 8 LYS CB C 13 32.670 0.400 . 1 . . . . . . . . 6747 1 85 . 1 1 8 8 LYS HB2 H 1 1.868 0.020 . 2 . . . . . . . . 6747 1 86 . 1 1 8 8 LYS HB3 H 1 1.798 0.020 . 2 . . . . . . . . 6747 1 87 . 1 1 8 8 LYS CG C 13 25.180 0.400 . 1 . . . . . . . . 6747 1 88 . 1 1 8 8 LYS HG2 H 1 1.452 0.020 . 2 . . . . . . . . 6747 1 89 . 1 1 8 8 LYS HG3 H 1 1.360 0.020 . 2 . . . . . . . . 6747 1 90 . 1 1 8 8 LYS CD C 13 28.770 0.400 . 1 . . . . . . . . 6747 1 91 . 1 1 8 8 LYS HD2 H 1 1.675 0.020 . 1 . . . . . . . . 6747 1 92 . 1 1 8 8 LYS HD3 H 1 1.675 0.020 . 1 . . . . . . . . 6747 1 93 . 1 1 8 8 LYS CE C 13 42.120 0.400 . 1 . . . . . . . . 6747 1 94 . 1 1 8 8 LYS HE2 H 1 2.970 0.020 . 1 . . . . . . . . 6747 1 95 . 1 1 8 8 LYS HE3 H 1 2.970 0.020 . 1 . . . . . . . . 6747 1 96 . 1 1 8 8 LYS C C 13 176.936 0.400 . 1 . . . . . . . . 6747 1 97 . 1 1 9 9 LEU N N 15 121.622 0.400 . 1 . . . . . . . . 6747 1 98 . 1 1 9 9 LEU H H 1 7.916 0.020 . 1 . . . . . . . . 6747 1 99 . 1 1 9 9 LEU CA C 13 55.360 0.400 . 1 . . . . . . . . 6747 1 100 . 1 1 9 9 LEU HA H 1 4.248 0.020 . 1 . . . . . . . . 6747 1 101 . 1 1 9 9 LEU CB C 13 42.260 0.400 . 1 . . . . . . . . 6747 1 102 . 1 1 9 9 LEU HB2 H 1 1.653 0.020 . 2 . . . . . . . . 6747 1 103 . 1 1 9 9 LEU HB3 H 1 1.563 0.020 . 2 . . . . . . . . 6747 1 104 . 1 1 9 9 LEU CG C 13 26.780 0.400 . 1 . . . . . . . . 6747 1 105 . 1 1 9 9 LEU HD11 H 1 0.839 0.020 . 2 . . . . . . . . 6747 1 106 . 1 1 9 9 LEU HD12 H 1 0.839 0.020 . 2 . . . . . . . . 6747 1 107 . 1 1 9 9 LEU HD13 H 1 0.839 0.020 . 2 . . . . . . . . 6747 1 108 . 1 1 9 9 LEU HD21 H 1 0.810 0.020 . 2 . . . . . . . . 6747 1 109 . 1 1 9 9 LEU HD22 H 1 0.810 0.020 . 2 . . . . . . . . 6747 1 110 . 1 1 9 9 LEU HD23 H 1 0.810 0.020 . 2 . . . . . . . . 6747 1 111 . 1 1 9 9 LEU CD1 C 13 24.040 0.400 . 1 . . . . . . . . 6747 1 112 . 1 1 9 9 LEU CD2 C 13 23.320 0.400 . 1 . . . . . . . . 6747 1 113 . 1 1 9 9 LEU C C 13 177.440 0.400 . 1 . . . . . . . . 6747 1 114 . 1 1 10 10 GLN N N 15 120.342 0.400 . 1 . . . . . . . . 6747 1 115 . 1 1 10 10 GLN H H 1 8.209 0.020 . 1 . . . . . . . . 6747 1 116 . 1 1 10 10 GLN CA C 13 55.890 0.400 . 1 . . . . . . . . 6747 1 117 . 1 1 10 10 GLN HA H 1 4.284 0.020 . 1 . . . . . . . . 6747 1 118 . 1 1 10 10 GLN CB C 13 29.310 0.400 . 1 . . . . . . . . 6747 1 119 . 1 1 10 10 GLN HB2 H 1 2.075 0.020 . 2 . . . . . . . . 6747 1 120 . 1 1 10 10 GLN HB3 H 1 1.991 0.020 . 2 . . . . . . . . 6747 1 121 . 1 1 10 10 GLN CG C 13 33.970 0.400 . 1 . . . . . . . . 6747 1 122 . 1 1 10 10 GLN HG2 H 1 2.365 0.020 . 2 . . . . . . . . 6747 1 123 . 1 1 10 10 GLN HG3 H 1 2.313 0.020 . 2 . . . . . . . . 6747 1 124 . 1 1 10 10 GLN C C 13 176.126 0.400 . 1 . . . . . . . . 6747 1 125 . 1 1 11 11 ILE N N 15 121.610 0.400 . 1 . . . . . . . . 6747 1 126 . 1 1 11 11 ILE H H 1 8.021 0.020 . 1 . . . . . . . . 6747 1 127 . 1 1 11 11 ILE CA C 13 61.460 0.400 . 1 . . . . . . . . 6747 1 128 . 1 1 11 11 ILE HA H 1 4.100 0.020 . 1 . . . . . . . . 6747 1 129 . 1 1 11 11 ILE CB C 13 38.450 0.400 . 1 . . . . . . . . 6747 1 130 . 1 1 11 11 ILE HB H 1 1.862 0.020 . 1 . . . . . . . . 6747 1 131 . 1 1 11 11 ILE HG21 H 1 0.862 0.020 . 1 . . . . . . . . 6747 1 132 . 1 1 11 11 ILE HG22 H 1 0.862 0.020 . 1 . . . . . . . . 6747 1 133 . 1 1 11 11 ILE HG23 H 1 0.862 0.020 . 1 . . . . . . . . 6747 1 134 . 1 1 11 11 ILE CG2 C 13 17.460 0.400 . 1 . . . . . . . . 6747 1 135 . 1 1 11 11 ILE CG1 C 13 27.790 0.400 . 1 . . . . . . . . 6747 1 136 . 1 1 11 11 ILE HG12 H 1 1.477 0.020 . 2 . . . . . . . . 6747 1 137 . 1 1 11 11 ILE HG13 H 1 1.175 0.020 . 2 . . . . . . . . 6747 1 138 . 1 1 11 11 ILE HD11 H 1 0.836 0.020 . 1 . . . . . . . . 6747 1 139 . 1 1 11 11 ILE HD12 H 1 0.836 0.020 . 1 . . . . . . . . 6747 1 140 . 1 1 11 11 ILE HD13 H 1 0.836 0.020 . 1 . . . . . . . . 6747 1 141 . 1 1 11 11 ILE CD1 C 13 12.930 0.400 . 1 . . . . . . . . 6747 1 142 . 1 1 11 11 ILE C C 13 176.660 0.400 . 1 . . . . . . . . 6747 1 143 . 1 1 12 12 VAL N N 15 123.770 0.400 . 1 . . . . . . . . 6747 1 144 . 1 1 12 12 VAL H H 1 8.146 0.020 . 1 . . . . . . . . 6747 1 145 . 1 1 12 12 VAL CA C 13 62.880 0.400 . 1 . . . . . . . . 6747 1 146 . 1 1 12 12 VAL HA H 1 4.021 0.020 . 1 . . . . . . . . 6747 1 147 . 1 1 12 12 VAL CB C 13 32.370 0.400 . 1 . . . . . . . . 6747 1 148 . 1 1 12 12 VAL HB H 1 2.052 0.020 . 1 . . . . . . . . 6747 1 149 . 1 1 12 12 VAL HG11 H 1 0.941 0.020 . 2 . . . . . . . . 6747 1 150 . 1 1 12 12 VAL HG12 H 1 0.941 0.020 . 2 . . . . . . . . 6747 1 151 . 1 1 12 12 VAL HG13 H 1 0.941 0.020 . 2 . . . . . . . . 6747 1 152 . 1 1 12 12 VAL HG21 H 1 0.917 0.020 . 2 . . . . . . . . 6747 1 153 . 1 1 12 12 VAL HG22 H 1 0.917 0.020 . 2 . . . . . . . . 6747 1 154 . 1 1 12 12 VAL HG23 H 1 0.917 0.020 . 2 . . . . . . . . 6747 1 155 . 1 1 12 12 VAL CG1 C 13 21.140 0.400 . 1 . . . . . . . . 6747 1 156 . 1 1 12 12 VAL CG2 C 13 20.600 0.400 . 1 . . . . . . . . 6747 1 157 . 1 1 12 12 VAL C C 13 176.488 0.400 . 1 . . . . . . . . 6747 1 158 . 1 1 15 15 ARG CA C 13 56.620 0.400 . 1 . . . . . . . . 6747 1 159 . 1 1 15 15 ARG HA H 1 4.268 0.020 . 1 . . . . . . . . 6747 1 160 . 1 1 15 15 ARG CB C 13 30.300 0.400 . 1 . . . . . . . . 6747 1 161 . 1 1 15 15 ARG HB2 H 1 1.841 0.020 . 2 . . . . . . . . 6747 1 162 . 1 1 15 15 ARG HB3 H 1 1.722 0.020 . 2 . . . . . . . . 6747 1 163 . 1 1 15 15 ARG CG C 13 27.290 0.400 . 1 . . . . . . . . 6747 1 164 . 1 1 15 15 ARG HG2 H 1 1.484 0.020 . 1 . . . . . . . . 6747 1 165 . 1 1 15 15 ARG HG3 H 1 1.484 0.020 . 1 . . . . . . . . 6747 1 166 . 1 1 15 15 ARG CD C 13 43.380 0.400 . 1 . . . . . . . . 6747 1 167 . 1 1 15 15 ARG HD2 H 1 3.142 0.020 . 1 . . . . . . . . 6747 1 168 . 1 1 15 15 ARG HD3 H 1 3.142 0.020 . 1 . . . . . . . . 6747 1 169 . 1 1 15 15 ARG C C 13 175.800 0.400 . 1 . . . . . . . . 6747 1 170 . 1 1 16 16 VAL N N 15 119.727 0.400 . 1 . . . . . . . . 6747 1 171 . 1 1 16 16 VAL H H 1 7.914 0.020 . 1 . . . . . . . . 6747 1 172 . 1 1 16 16 VAL CA C 13 61.790 0.400 . 1 . . . . . . . . 6747 1 173 . 1 1 16 16 VAL HA H 1 4.131 0.020 . 1 . . . . . . . . 6747 1 174 . 1 1 16 16 VAL CB C 13 32.870 0.400 . 1 . . . . . . . . 6747 1 175 . 1 1 16 16 VAL HB H 1 1.918 0.020 . 1 . . . . . . . . 6747 1 176 . 1 1 16 16 VAL HG11 H 1 0.790 0.020 . 2 . . . . . . . . 6747 1 177 . 1 1 16 16 VAL HG12 H 1 0.790 0.020 . 2 . . . . . . . . 6747 1 178 . 1 1 16 16 VAL HG13 H 1 0.790 0.020 . 2 . . . . . . . . 6747 1 179 . 1 1 16 16 VAL HG21 H 1 0.831 0.020 . 2 . . . . . . . . 6747 1 180 . 1 1 16 16 VAL HG22 H 1 0.831 0.020 . 2 . . . . . . . . 6747 1 181 . 1 1 16 16 VAL HG23 H 1 0.831 0.020 . 2 . . . . . . . . 6747 1 182 . 1 1 16 16 VAL CG1 C 13 21.510 0.400 . 1 . . . . . . . . 6747 1 183 . 1 1 16 16 VAL CG2 C 13 20.790 0.400 . 1 . . . . . . . . 6747 1 184 . 1 1 16 16 VAL C C 13 175.444 0.400 . 1 . . . . . . . . 6747 1 185 . 1 1 17 17 PHE N N 15 123.003 0.400 . 1 . . . . . . . . 6747 1 186 . 1 1 17 17 PHE H H 1 8.405 0.020 . 1 . . . . . . . . 6747 1 187 . 1 1 17 17 PHE CA C 13 56.940 0.400 . 1 . . . . . . . . 6747 1 188 . 1 1 17 17 PHE HA H 1 4.748 0.020 . 1 . . . . . . . . 6747 1 189 . 1 1 17 17 PHE CB C 13 40.000 0.400 . 1 . . . . . . . . 6747 1 190 . 1 1 17 17 PHE HB2 H 1 3.149 0.020 . 2 . . . . . . . . 6747 1 191 . 1 1 17 17 PHE HB3 H 1 2.938 0.020 . 2 . . . . . . . . 6747 1 192 . 1 1 17 17 PHE HD1 H 1 7.273 0.020 . 1 . . . . . . . . 6747 1 193 . 1 1 17 17 PHE HD2 H 1 7.273 0.020 . 1 . . . . . . . . 6747 1 194 . 1 1 17 17 PHE C C 13 175.197 0.400 . 1 . . . . . . . . 6747 1 195 . 1 1 18 18 LEU N N 15 123.426 0.400 . 1 . . . . . . . . 6747 1 196 . 1 1 18 18 LEU H H 1 8.282 0.020 . 1 . . . . . . . . 6747 1 197 . 1 1 18 18 LEU CA C 13 54.340 0.400 . 1 . . . . . . . . 6747 1 198 . 1 1 18 18 LEU HA H 1 4.642 0.020 . 1 . . . . . . . . 6747 1 199 . 1 1 18 18 LEU CB C 13 43.150 0.400 . 1 . . . . . . . . 6747 1 200 . 1 1 18 18 LEU HB2 H 1 1.696 0.020 . 2 . . . . . . . . 6747 1 201 . 1 1 18 18 LEU HB3 H 1 1.458 0.020 . 2 . . . . . . . . 6747 1 202 . 1 1 18 18 LEU CG C 13 27.090 0.400 . 1 . . . . . . . . 6747 1 203 . 1 1 18 18 LEU HG H 1 1.588 0.020 . 1 . . . . . . . . 6747 1 204 . 1 1 18 18 LEU HD11 H 1 0.816 0.020 . 2 . . . . . . . . 6747 1 205 . 1 1 18 18 LEU HD12 H 1 0.816 0.020 . 2 . . . . . . . . 6747 1 206 . 1 1 18 18 LEU HD13 H 1 0.816 0.020 . 2 . . . . . . . . 6747 1 207 . 1 1 18 18 LEU HD21 H 1 0.796 0.020 . 2 . . . . . . . . 6747 1 208 . 1 1 18 18 LEU HD22 H 1 0.796 0.020 . 2 . . . . . . . . 6747 1 209 . 1 1 18 18 LEU HD23 H 1 0.796 0.020 . 2 . . . . . . . . 6747 1 210 . 1 1 18 18 LEU CD1 C 13 23.810 0.400 . 1 . . . . . . . . 6747 1 211 . 1 1 18 18 LEU CD2 C 13 23.170 0.400 . 1 . . . . . . . . 6747 1 212 . 1 1 18 18 LEU C C 13 175.948 0.400 . 1 . . . . . . . . 6747 1 213 . 1 1 19 19 LYS N N 15 118.918 0.400 . 1 . . . . . . . . 6747 1 214 . 1 1 19 19 LYS H H 1 8.045 0.020 . 1 . . . . . . . . 6747 1 215 . 1 1 19 19 LYS CA C 13 54.360 0.400 . 1 . . . . . . . . 6747 1 216 . 1 1 19 19 LYS HA H 1 4.617 0.020 . 1 . . . . . . . . 6747 1 217 . 1 1 19 19 LYS CB C 13 36.570 0.400 . 1 . . . . . . . . 6747 1 218 . 1 1 19 19 LYS HB2 H 1 1.972 0.020 . 2 . . . . . . . . 6747 1 219 . 1 1 19 19 LYS HB3 H 1 1.584 0.020 . 2 . . . . . . . . 6747 1 220 . 1 1 19 19 LYS CG C 13 25.220 0.400 . 1 . . . . . . . . 6747 1 221 . 1 1 19 19 LYS HG2 H 1 1.404 0.020 . 2 . . . . . . . . 6747 1 222 . 1 1 19 19 LYS HG3 H 1 1.338 0.020 . 2 . . . . . . . . 6747 1 223 . 1 1 19 19 LYS CD C 13 29.130 0.400 . 1 . . . . . . . . 6747 1 224 . 1 1 19 19 LYS HD2 H 1 1.736 0.020 . 2 . . . . . . . . 6747 1 225 . 1 1 19 19 LYS HD3 H 1 1.556 0.020 . 2 . . . . . . . . 6747 1 226 . 1 1 19 19 LYS CE C 13 42.580 0.400 . 1 . . . . . . . . 6747 1 227 . 1 1 19 19 LYS HE2 H 1 2.892 0.020 . 1 . . . . . . . . 6747 1 228 . 1 1 19 19 LYS HE3 H 1 2.892 0.020 . 1 . . . . . . . . 6747 1 229 . 1 1 19 19 LYS C C 13 175.128 0.400 . 1 . . . . . . . . 6747 1 230 . 1 1 20 20 LYS N N 15 118.161 0.400 . 1 . . . . . . . . 6747 1 231 . 1 1 20 20 LYS H H 1 8.618 0.020 . 1 . . . . . . . . 6747 1 232 . 1 1 20 20 LYS CA C 13 54.990 0.400 . 1 . . . . . . . . 6747 1 233 . 1 1 20 20 LYS HA H 1 4.996 0.020 . 1 . . . . . . . . 6747 1 234 . 1 1 20 20 LYS CB C 13 36.300 0.400 . 1 . . . . . . . . 6747 1 235 . 1 1 20 20 LYS HB2 H 1 1.430 0.020 . 2 . . . . . . . . 6747 1 236 . 1 1 20 20 LYS HB3 H 1 1.384 0.020 . 2 . . . . . . . . 6747 1 237 . 1 1 20 20 LYS CG C 13 27.550 0.400 . 1 . . . . . . . . 6747 1 238 . 1 1 20 20 LYS HG2 H 1 1.303 0.020 . 2 . . . . . . . . 6747 1 239 . 1 1 20 20 LYS HG3 H 1 1.064 0.020 . 2 . . . . . . . . 6747 1 240 . 1 1 20 20 LYS CD C 13 29.950 0.400 . 1 . . . . . . . . 6747 1 241 . 1 1 20 20 LYS HD2 H 1 1.705 0.020 . 2 . . . . . . . . 6747 1 242 . 1 1 20 20 LYS HD3 H 1 1.438 0.020 . 2 . . . . . . . . 6747 1 243 . 1 1 20 20 LYS CE C 13 42.400 0.400 . 1 . . . . . . . . 6747 1 244 . 1 1 20 20 LYS HE2 H 1 3.042 0.020 . 2 . . . . . . . . 6747 1 245 . 1 1 20 20 LYS HE3 H 1 2.894 0.020 . 2 . . . . . . . . 6747 1 246 . 1 1 20 20 LYS C C 13 175.237 0.400 . 1 . . . . . . . . 6747 1 247 . 1 1 21 21 VAL N N 15 122.324 0.400 . 1 . . . . . . . . 6747 1 248 . 1 1 21 21 VAL H H 1 9.326 0.020 . 1 . . . . . . . . 6747 1 249 . 1 1 21 21 VAL CA C 13 59.930 0.400 . 1 . . . . . . . . 6747 1 250 . 1 1 21 21 VAL HA H 1 4.682 0.020 . 1 . . . . . . . . 6747 1 251 . 1 1 21 21 VAL CB C 13 34.690 0.400 . 1 . . . . . . . . 6747 1 252 . 1 1 21 21 VAL HB H 1 1.713 0.020 . 1 . . . . . . . . 6747 1 253 . 1 1 21 21 VAL HG11 H 1 0.814 0.020 . 2 . . . . . . . . 6747 1 254 . 1 1 21 21 VAL HG12 H 1 0.814 0.020 . 2 . . . . . . . . 6747 1 255 . 1 1 21 21 VAL HG13 H 1 0.814 0.020 . 2 . . . . . . . . 6747 1 256 . 1 1 21 21 VAL HG21 H 1 0.776 0.020 . 2 . . . . . . . . 6747 1 257 . 1 1 21 21 VAL HG22 H 1 0.776 0.020 . 2 . . . . . . . . 6747 1 258 . 1 1 21 21 VAL HG23 H 1 0.776 0.020 . 2 . . . . . . . . 6747 1 259 . 1 1 21 21 VAL CG1 C 13 21.430 0.400 . 1 . . . . . . . . 6747 1 260 . 1 1 21 21 VAL CG2 C 13 20.630 0.400 . 1 . . . . . . . . 6747 1 261 . 1 1 21 21 VAL C C 13 174.594 0.400 . 1 . . . . . . . . 6747 1 262 . 1 1 22 22 CYS N N 15 129.107 0.400 . 1 . . . . . . . . 6747 1 263 . 1 1 22 22 CYS H H 1 8.589 0.020 . 1 . . . . . . . . 6747 1 264 . 1 1 22 22 CYS CA C 13 59.620 0.400 . 1 . . . . . . . . 6747 1 265 . 1 1 22 22 CYS HA H 1 4.399 0.020 . 1 . . . . . . . . 6747 1 266 . 1 1 22 22 CYS CB C 13 31.600 0.400 . 1 . . . . . . . . 6747 1 267 . 1 1 22 22 CYS HB2 H 1 3.173 0.020 . 2 . . . . . . . . 6747 1 268 . 1 1 22 22 CYS HB3 H 1 2.631 0.020 . 2 . . . . . . . . 6747 1 269 . 1 1 22 22 CYS C C 13 178.231 0.400 . 1 . . . . . . . . 6747 1 270 . 1 1 23 23 ARG N N 15 130.210 0.400 . 1 . . . . . . . . 6747 1 271 . 1 1 23 23 ARG H H 1 9.135 0.020 . 1 . . . . . . . . 6747 1 272 . 1 1 23 23 ARG CA C 13 58.080 0.400 . 1 . . . . . . . . 6747 1 273 . 1 1 23 23 ARG HA H 1 4.132 0.020 . 1 . . . . . . . . 6747 1 274 . 1 1 23 23 ARG CB C 13 30.240 0.400 . 1 . . . . . . . . 6747 1 275 . 1 1 23 23 ARG HB2 H 1 1.901 0.020 . 2 . . . . . . . . 6747 1 276 . 1 1 23 23 ARG HB3 H 1 1.745 0.020 . 2 . . . . . . . . 6747 1 277 . 1 1 23 23 ARG CG C 13 28.270 0.400 . 1 . . . . . . . . 6747 1 278 . 1 1 23 23 ARG HG2 H 1 1.617 0.020 . 2 . . . . . . . . 6747 1 279 . 1 1 23 23 ARG HG3 H 1 1.545 0.020 . 2 . . . . . . . . 6747 1 280 . 1 1 23 23 ARG CD C 13 43.190 0.400 . 1 . . . . . . . . 6747 1 281 . 1 1 23 23 ARG HD2 H 1 3.120 0.020 . 1 . . . . . . . . 6747 1 282 . 1 1 23 23 ARG HD3 H 1 3.120 0.020 . 1 . . . . . . . . 6747 1 283 . 1 1 23 23 ARG C C 13 176.166 0.400 . 1 . . . . . . . . 6747 1 284 . 1 1 24 24 LYS N N 15 123.170 0.400 . 1 . . . . . . . . 6747 1 285 . 1 1 24 24 LYS H H 1 9.299 0.020 . 1 . . . . . . . . 6747 1 286 . 1 1 24 24 LYS CA C 13 58.530 0.400 . 1 . . . . . . . . 6747 1 287 . 1 1 24 24 LYS HA H 1 4.365 0.020 . 1 . . . . . . . . 6747 1 288 . 1 1 24 24 LYS CB C 13 32.900 0.400 . 1 . . . . . . . . 6747 1 289 . 1 1 24 24 LYS HB2 H 1 2.164 0.020 . 2 . . . . . . . . 6747 1 290 . 1 1 24 24 LYS HB3 H 1 1.844 0.020 . 2 . . . . . . . . 6747 1 291 . 1 1 24 24 LYS CG C 13 25.410 0.400 . 1 . . . . . . . . 6747 1 292 . 1 1 24 24 LYS HG2 H 1 1.409 0.020 . 1 . . . . . . . . 6747 1 293 . 1 1 24 24 LYS HG3 H 1 1.409 0.020 . 1 . . . . . . . . 6747 1 294 . 1 1 24 24 LYS CD C 13 28.720 0.400 . 1 . . . . . . . . 6747 1 295 . 1 1 24 24 LYS HD2 H 1 1.944 0.020 . 2 . . . . . . . . 6747 1 296 . 1 1 24 24 LYS HD3 H 1 1.759 0.020 . 2 . . . . . . . . 6747 1 297 . 1 1 24 24 LYS CE C 13 42.710 0.400 . 1 . . . . . . . . 6747 1 298 . 1 1 24 24 LYS HE2 H 1 3.010 0.020 . 1 . . . . . . . . 6747 1 299 . 1 1 24 24 LYS HE3 H 1 3.010 0.020 . 1 . . . . . . . . 6747 1 300 . 1 1 24 24 LYS C C 13 177.856 0.400 . 1 . . . . . . . . 6747 1 301 . 1 1 25 25 CYS N N 15 120.622 0.400 . 1 . . . . . . . . 6747 1 302 . 1 1 25 25 CYS H H 1 9.516 0.020 . 1 . . . . . . . . 6747 1 303 . 1 1 25 25 CYS CA C 13 58.480 0.400 . 1 . . . . . . . . 6747 1 304 . 1 1 25 25 CYS HA H 1 5.076 0.020 . 1 . . . . . . . . 6747 1 305 . 1 1 25 25 CYS CB C 13 32.770 0.400 . 1 . . . . . . . . 6747 1 306 . 1 1 25 25 CYS HB2 H 1 3.259 0.020 . 2 . . . . . . . . 6747 1 307 . 1 1 25 25 CYS HB3 H 1 2.636 0.020 . 2 . . . . . . . . 6747 1 308 . 1 1 25 25 CYS C C 13 177.253 0.400 . 1 . . . . . . . . 6747 1 309 . 1 1 26 26 GLY N N 15 113.127 0.400 . 1 . . . . . . . . 6747 1 310 . 1 1 26 26 GLY H H 1 7.730 0.020 . 1 . . . . . . . . 6747 1 311 . 1 1 26 26 GLY CA C 13 45.960 0.400 . 1 . . . . . . . . 6747 1 312 . 1 1 26 26 GLY HA2 H 1 4.223 0.020 . 2 . . . . . . . . 6747 1 313 . 1 1 26 26 GLY HA3 H 1 3.784 0.020 . 2 . . . . . . . . 6747 1 314 . 1 1 26 26 GLY C C 13 173.606 0.400 . 1 . . . . . . . . 6747 1 315 . 1 1 27 27 ALA N N 15 125.559 0.400 . 1 . . . . . . . . 6747 1 316 . 1 1 27 27 ALA H H 1 8.899 0.020 . 1 . . . . . . . . 6747 1 317 . 1 1 27 27 ALA CA C 13 53.410 0.400 . 1 . . . . . . . . 6747 1 318 . 1 1 27 27 ALA HA H 1 4.169 0.020 . 1 . . . . . . . . 6747 1 319 . 1 1 27 27 ALA HB1 H 1 1.348 0.020 . 1 . . . . . . . . 6747 1 320 . 1 1 27 27 ALA HB2 H 1 1.348 0.020 . 1 . . . . . . . . 6747 1 321 . 1 1 27 27 ALA HB3 H 1 1.348 0.020 . 1 . . . . . . . . 6747 1 322 . 1 1 27 27 ALA CB C 13 19.830 0.400 . 1 . . . . . . . . 6747 1 323 . 1 1 27 27 ALA C C 13 177.599 0.400 . 1 . . . . . . . . 6747 1 324 . 1 1 28 28 LEU N N 15 122.140 0.400 . 1 . . . . . . . . 6747 1 325 . 1 1 28 28 LEU H H 1 8.629 0.020 . 1 . . . . . . . . 6747 1 326 . 1 1 28 28 LEU CA C 13 54.280 0.400 . 1 . . . . . . . . 6747 1 327 . 1 1 28 28 LEU HA H 1 4.839 0.020 . 1 . . . . . . . . 6747 1 328 . 1 1 28 28 LEU CB C 13 42.350 0.400 . 1 . . . . . . . . 6747 1 329 . 1 1 28 28 LEU HB2 H 1 1.820 0.020 . 2 . . . . . . . . 6747 1 330 . 1 1 28 28 LEU HB3 H 1 1.331 0.020 . 2 . . . . . . . . 6747 1 331 . 1 1 28 28 LEU CG C 13 27.380 0.400 . 1 . . . . . . . . 6747 1 332 . 1 1 28 28 LEU HG H 1 1.773 0.020 . 1 . . . . . . . . 6747 1 333 . 1 1 28 28 LEU HD11 H 1 0.941 0.020 . 2 . . . . . . . . 6747 1 334 . 1 1 28 28 LEU HD12 H 1 0.941 0.020 . 2 . . . . . . . . 6747 1 335 . 1 1 28 28 LEU HD13 H 1 0.941 0.020 . 2 . . . . . . . . 6747 1 336 . 1 1 28 28 LEU HD21 H 1 0.845 0.020 . 2 . . . . . . . . 6747 1 337 . 1 1 28 28 LEU HD22 H 1 0.845 0.020 . 2 . . . . . . . . 6747 1 338 . 1 1 28 28 LEU HD23 H 1 0.845 0.020 . 2 . . . . . . . . 6747 1 339 . 1 1 28 28 LEU CD1 C 13 25.360 0.400 . 1 . . . . . . . . 6747 1 340 . 1 1 28 28 LEU CD2 C 13 24.050 0.400 . 1 . . . . . . . . 6747 1 341 . 1 1 28 28 LEU C C 13 176.986 0.400 . 1 . . . . . . . . 6747 1 342 . 1 1 29 29 ASN N N 15 122.164 0.400 . 1 . . . . . . . . 6747 1 343 . 1 1 29 29 ASN H H 1 9.349 0.020 . 1 . . . . . . . . 6747 1 344 . 1 1 29 29 ASN CA C 13 51.460 0.400 . 1 . . . . . . . . 6747 1 345 . 1 1 29 29 ASN HA H 1 5.126 0.020 . 1 . . . . . . . . 6747 1 346 . 1 1 29 29 ASN CB C 13 43.560 0.400 . 1 . . . . . . . . 6747 1 347 . 1 1 29 29 ASN HB2 H 1 2.356 0.020 . 2 . . . . . . . . 6747 1 348 . 1 1 29 29 ASN HB3 H 1 2.203 0.020 . 2 . . . . . . . . 6747 1 349 . 1 1 29 29 ASN ND2 N 15 111.865 0.400 . 1 . . . . . . . . 6747 1 350 . 1 1 29 29 ASN HD21 H 1 7.007 0.020 . 2 . . . . . . . . 6747 1 351 . 1 1 29 29 ASN HD22 H 1 6.036 0.020 . 2 . . . . . . . . 6747 1 352 . 1 1 29 29 ASN C C 13 180.733 0.400 . 1 . . . . . . . . 6747 1 353 . 1 1 30 30 PRO CD C 13 50.430 0.400 . 1 . . . . . . . . 6747 1 354 . 1 1 30 30 PRO CA C 13 62.490 0.400 . 1 . . . . . . . . 6747 1 355 . 1 1 30 30 PRO HA H 1 4.762 0.020 . 1 . . . . . . . . 6747 1 356 . 1 1 30 30 PRO CB C 13 32.560 0.400 . 1 . . . . . . . . 6747 1 357 . 1 1 30 30 PRO HB2 H 1 2.530 0.020 . 2 . . . . . . . . 6747 1 358 . 1 1 30 30 PRO HB3 H 1 2.076 0.020 . 2 . . . . . . . . 6747 1 359 . 1 1 30 30 PRO CG C 13 27.660 0.400 . 1 . . . . . . . . 6747 1 360 . 1 1 30 30 PRO HG2 H 1 2.094 0.020 . 1 . . . . . . . . 6747 1 361 . 1 1 30 30 PRO HG3 H 1 2.094 0.020 . 1 . . . . . . . . 6747 1 362 . 1 1 30 30 PRO HD2 H 1 3.816 0.020 . 2 . . . . . . . . 6747 1 363 . 1 1 30 30 PRO HD3 H 1 3.726 0.020 . 2 . . . . . . . . 6747 1 364 . 1 1 30 30 PRO C C 13 177.272 0.400 . 1 . . . . . . . . 6747 1 365 . 1 1 31 31 ILE N N 15 119.671 0.400 . 1 . . . . . . . . 6747 1 366 . 1 1 31 31 ILE H H 1 8.479 0.020 . 1 . . . . . . . . 6747 1 367 . 1 1 31 31 ILE CA C 13 63.480 0.400 . 1 . . . . . . . . 6747 1 368 . 1 1 31 31 ILE HA H 1 3.731 0.020 . 1 . . . . . . . . 6747 1 369 . 1 1 31 31 ILE CB C 13 37.780 0.400 . 1 . . . . . . . . 6747 1 370 . 1 1 31 31 ILE HB H 1 1.906 0.020 . 1 . . . . . . . . 6747 1 371 . 1 1 31 31 ILE HG21 H 1 0.935 0.020 . 1 . . . . . . . . 6747 1 372 . 1 1 31 31 ILE HG22 H 1 0.935 0.020 . 1 . . . . . . . . 6747 1 373 . 1 1 31 31 ILE HG23 H 1 0.935 0.020 . 1 . . . . . . . . 6747 1 374 . 1 1 31 31 ILE CG2 C 13 17.980 0.400 . 1 . . . . . . . . 6747 1 375 . 1 1 31 31 ILE CG1 C 13 28.510 0.400 . 1 . . . . . . . . 6747 1 376 . 1 1 31 31 ILE HG12 H 1 1.409 0.020 . 2 . . . . . . . . 6747 1 377 . 1 1 31 31 ILE HG13 H 1 1.309 0.020 . 2 . . . . . . . . 6747 1 378 . 1 1 31 31 ILE HD11 H 1 0.832 0.020 . 1 . . . . . . . . 6747 1 379 . 1 1 31 31 ILE HD12 H 1 0.832 0.020 . 1 . . . . . . . . 6747 1 380 . 1 1 31 31 ILE HD13 H 1 0.832 0.020 . 1 . . . . . . . . 6747 1 381 . 1 1 31 31 ILE CD1 C 13 14.330 0.400 . 1 . . . . . . . . 6747 1 382 . 1 1 31 31 ILE C C 13 176.373 0.400 . 1 . . . . . . . . 6747 1 383 . 1 1 32 32 ARG N N 15 116.163 0.400 . 1 . . . . . . . . 6747 1 384 . 1 1 32 32 ARG H H 1 7.830 0.020 . 1 . . . . . . . . 6747 1 385 . 1 1 32 32 ARG CA C 13 55.860 0.400 . 1 . . . . . . . . 6747 1 386 . 1 1 32 32 ARG HA H 1 4.251 0.020 . 1 . . . . . . . . 6747 1 387 . 1 1 32 32 ARG CB C 13 29.750 0.400 . 1 . . . . . . . . 6747 1 388 . 1 1 32 32 ARG HB2 H 1 1.917 0.020 . 2 . . . . . . . . 6747 1 389 . 1 1 32 32 ARG HB3 H 1 1.789 0.020 . 2 . . . . . . . . 6747 1 390 . 1 1 32 32 ARG CG C 13 27.430 0.400 . 1 . . . . . . . . 6747 1 391 . 1 1 32 32 ARG HG2 H 1 1.579 0.020 . 1 . . . . . . . . 6747 1 392 . 1 1 32 32 ARG HG3 H 1 1.579 0.020 . 1 . . . . . . . . 6747 1 393 . 1 1 32 32 ARG CD C 13 43.240 0.400 . 1 . . . . . . . . 6747 1 394 . 1 1 32 32 ARG HD2 H 1 3.170 0.020 . 1 . . . . . . . . 6747 1 395 . 1 1 32 32 ARG HD3 H 1 3.170 0.020 . 1 . . . . . . . . 6747 1 396 . 1 1 32 32 ARG C C 13 176.630 0.400 . 1 . . . . . . . . 6747 1 397 . 1 1 33 33 ALA N N 15 123.354 0.400 . 1 . . . . . . . . 6747 1 398 . 1 1 33 33 ALA H H 1 7.685 0.020 . 1 . . . . . . . . 6747 1 399 . 1 1 33 33 ALA CA C 13 53.070 0.400 . 1 . . . . . . . . 6747 1 400 . 1 1 33 33 ALA HA H 1 4.235 0.020 . 1 . . . . . . . . 6747 1 401 . 1 1 33 33 ALA HB1 H 1 1.385 0.020 . 1 . . . . . . . . 6747 1 402 . 1 1 33 33 ALA HB2 H 1 1.385 0.020 . 1 . . . . . . . . 6747 1 403 . 1 1 33 33 ALA HB3 H 1 1.385 0.020 . 1 . . . . . . . . 6747 1 404 . 1 1 33 33 ALA CB C 13 19.750 0.400 . 1 . . . . . . . . 6747 1 405 . 1 1 33 33 ALA C C 13 177.199 0.400 . 1 . . . . . . . . 6747 1 406 . 1 1 34 34 THR CA C 13 61.400 0.400 . 1 . . . . . . . . 6747 1 407 . 1 1 34 34 THR HA H 1 4.328 0.020 . 1 . . . . . . . . 6747 1 408 . 1 1 34 34 THR CB C 13 69.500 0.400 . 1 . . . . . . . . 6747 1 409 . 1 1 34 34 THR HB H 1 4.328 0.020 . 1 . . . . . . . . 6747 1 410 . 1 1 34 34 THR HG21 H 1 1.182 0.020 . 1 . . . . . . . . 6747 1 411 . 1 1 34 34 THR HG22 H 1 1.182 0.020 . 1 . . . . . . . . 6747 1 412 . 1 1 34 34 THR HG23 H 1 1.182 0.020 . 1 . . . . . . . . 6747 1 413 . 1 1 34 34 THR CG2 C 13 21.910 0.400 . 1 . . . . . . . . 6747 1 414 . 1 1 34 34 THR C C 13 174.436 0.400 . 1 . . . . . . . . 6747 1 415 . 1 1 35 35 LYS N N 15 119.503 0.400 . 1 . . . . . . . . 6747 1 416 . 1 1 35 35 LYS H H 1 7.566 0.020 . 1 . . . . . . . . 6747 1 417 . 1 1 35 35 LYS CA C 13 53.910 0.400 . 1 . . . . . . . . 6747 1 418 . 1 1 35 35 LYS HA H 1 4.649 0.020 . 1 . . . . . . . . 6747 1 419 . 1 1 35 35 LYS CB C 13 35.520 0.400 . 1 . . . . . . . . 6747 1 420 . 1 1 35 35 LYS HB2 H 1 1.538 0.020 . 2 . . . . . . . . 6747 1 421 . 1 1 35 35 LYS HB3 H 1 1.440 0.020 . 2 . . . . . . . . 6747 1 422 . 1 1 35 35 LYS CG C 13 23.830 0.400 . 1 . . . . . . . . 6747 1 423 . 1 1 35 35 LYS HG2 H 1 1.222 0.020 . 2 . . . . . . . . 6747 1 424 . 1 1 35 35 LYS HG3 H 1 1.063 0.020 . 2 . . . . . . . . 6747 1 425 . 1 1 35 35 LYS CD C 13 29.560 0.400 . 1 . . . . . . . . 6747 1 426 . 1 1 35 35 LYS HD2 H 1 1.511 0.020 . 1 . . . . . . . . 6747 1 427 . 1 1 35 35 LYS HD3 H 1 1.511 0.020 . 1 . . . . . . . . 6747 1 428 . 1 1 35 35 LYS CE C 13 41.930 0.400 . 1 . . . . . . . . 6747 1 429 . 1 1 35 35 LYS HE2 H 1 2.814 0.020 . 1 . . . . . . . . 6747 1 430 . 1 1 35 35 LYS HE3 H 1 2.814 0.020 . 1 . . . . . . . . 6747 1 431 . 1 1 35 35 LYS C C 13 174.209 0.400 . 1 . . . . . . . . 6747 1 432 . 1 1 36 36 CYS N N 15 124.185 0.400 . 1 . . . . . . . . 6747 1 433 . 1 1 36 36 CYS H H 1 9.298 0.020 . 1 . . . . . . . . 6747 1 434 . 1 1 36 36 CYS CA C 13 59.030 0.400 . 1 . . . . . . . . 6747 1 435 . 1 1 36 36 CYS HA H 1 3.947 0.020 . 1 . . . . . . . . 6747 1 436 . 1 1 36 36 CYS CB C 13 31.150 0.400 . 1 . . . . . . . . 6747 1 437 . 1 1 36 36 CYS HB2 H 1 3.091 0.020 . 2 . . . . . . . . 6747 1 438 . 1 1 36 36 CYS HB3 H 1 2.969 0.020 . 2 . . . . . . . . 6747 1 439 . 1 1 36 36 CYS C C 13 177.954 0.400 . 1 . . . . . . . . 6747 1 440 . 1 1 37 37 ARG N N 15 129.107 0.400 . 1 . . . . . . . . 6747 1 441 . 1 1 37 37 ARG H H 1 9.250 0.020 . 1 . . . . . . . . 6747 1 442 . 1 1 37 37 ARG CA C 13 57.650 0.400 . 1 . . . . . . . . 6747 1 443 . 1 1 37 37 ARG HA H 1 4.163 0.020 . 1 . . . . . . . . 6747 1 444 . 1 1 37 37 ARG CB C 13 29.570 0.400 . 1 . . . . . . . . 6747 1 445 . 1 1 37 37 ARG HB2 H 1 2.030 0.020 . 2 . . . . . . . . 6747 1 446 . 1 1 37 37 ARG HB3 H 1 1.926 0.020 . 2 . . . . . . . . 6747 1 447 . 1 1 37 37 ARG CG C 13 26.680 0.400 . 1 . . . . . . . . 6747 1 448 . 1 1 37 37 ARG HG2 H 1 1.644 0.020 . 1 . . . . . . . . 6747 1 449 . 1 1 37 37 ARG HG3 H 1 1.644 0.020 . 1 . . . . . . . . 6747 1 450 . 1 1 37 37 ARG CD C 13 43.710 0.400 . 1 . . . . . . . . 6747 1 451 . 1 1 37 37 ARG HD2 H 1 3.298 0.020 . 2 . . . . . . . . 6747 1 452 . 1 1 37 37 ARG HD3 H 1 3.205 0.020 . 2 . . . . . . . . 6747 1 453 . 1 1 37 37 ARG C C 13 175.414 0.400 . 1 . . . . . . . . 6747 1 454 . 1 1 38 38 ARG N N 15 123.482 0.400 . 1 . . . . . . . . 6747 1 455 . 1 1 38 38 ARG H H 1 9.469 0.020 . 1 . . . . . . . . 6747 1 456 . 1 1 38 38 ARG CA C 13 57.700 0.400 . 1 . . . . . . . . 6747 1 457 . 1 1 38 38 ARG HA H 1 4.393 0.020 . 1 . . . . . . . . 6747 1 458 . 1 1 38 38 ARG CB C 13 31.910 0.400 . 1 . . . . . . . . 6747 1 459 . 1 1 38 38 ARG HB2 H 1 2.001 0.020 . 2 . . . . . . . . 6747 1 460 . 1 1 38 38 ARG HB3 H 1 1.666 0.020 . 2 . . . . . . . . 6747 1 461 . 1 1 38 38 ARG CG C 13 26.490 0.400 . 1 . . . . . . . . 6747 1 462 . 1 1 38 38 ARG HG2 H 1 1.587 0.020 . 2 . . . . . . . . 6747 1 463 . 1 1 38 38 ARG HG3 H 1 1.480 0.020 . 2 . . . . . . . . 6747 1 464 . 1 1 38 38 ARG CD C 13 43.970 0.400 . 1 . . . . . . . . 6747 1 465 . 1 1 38 38 ARG HD2 H 1 3.280 0.020 . 2 . . . . . . . . 6747 1 466 . 1 1 38 38 ARG HD3 H 1 3.209 0.020 . 2 . . . . . . . . 6747 1 467 . 1 1 38 38 ARG C C 13 176.561 0.400 . 1 . . . . . . . . 6747 1 468 . 1 1 39 39 CYS N N 15 118.688 0.400 . 1 . . . . . . . . 6747 1 469 . 1 1 39 39 CYS H H 1 8.515 0.020 . 1 . . . . . . . . 6747 1 470 . 1 1 39 39 CYS CA C 13 58.810 0.400 . 1 . . . . . . . . 6747 1 471 . 1 1 39 39 CYS HA H 1 4.792 0.020 . 1 . . . . . . . . 6747 1 472 . 1 1 39 39 CYS CB C 13 32.540 0.400 . 1 . . . . . . . . 6747 1 473 . 1 1 39 39 CYS HB2 H 1 3.187 0.020 . 2 . . . . . . . . 6747 1 474 . 1 1 39 39 CYS HB3 H 1 2.530 0.020 . 2 . . . . . . . . 6747 1 475 . 1 1 39 39 CYS C C 13 176.778 0.400 . 1 . . . . . . . . 6747 1 476 . 1 1 40 40 HIS N N 15 116.834 0.400 . 1 . . . . . . . . 6747 1 477 . 1 1 40 40 HIS H H 1 7.545 0.020 . 1 . . . . . . . . 6747 1 478 . 1 1 40 40 HIS CA C 13 57.830 0.400 . 1 . . . . . . . . 6747 1 479 . 1 1 40 40 HIS HA H 1 4.464 0.020 . 1 . . . . . . . . 6747 1 480 . 1 1 40 40 HIS CB C 13 28.630 0.400 . 1 . . . . . . . . 6747 1 481 . 1 1 40 40 HIS HB2 H 1 3.592 0.020 . 2 . . . . . . . . 6747 1 482 . 1 1 40 40 HIS HB3 H 1 3.254 0.020 . 2 . . . . . . . . 6747 1 483 . 1 1 40 40 HIS CD2 C 13 118.227 0.400 . 1 . . . . . . . . 6747 1 484 . 1 1 40 40 HIS HD2 H 1 6.880 0.020 . 1 . . . . . . . . 6747 1 485 . 1 1 40 40 HIS C C 13 173.932 0.400 . 1 . . . . . . . . 6747 1 486 . 1 1 41 41 SER N N 15 117.649 0.400 . 1 . . . . . . . . 6747 1 487 . 1 1 41 41 SER H H 1 8.825 0.020 . 1 . . . . . . . . 6747 1 488 . 1 1 41 41 SER CA C 13 59.590 0.400 . 1 . . . . . . . . 6747 1 489 . 1 1 41 41 SER HA H 1 4.414 0.020 . 1 . . . . . . . . 6747 1 490 . 1 1 41 41 SER CB C 13 64.490 0.400 . 1 . . . . . . . . 6747 1 491 . 1 1 41 41 SER HB2 H 1 4.166 0.020 . 2 . . . . . . . . 6747 1 492 . 1 1 41 41 SER HB3 H 1 3.997 0.020 . 2 . . . . . . . . 6747 1 493 . 1 1 41 41 SER C C 13 176.175 0.400 . 1 . . . . . . . . 6747 1 494 . 1 1 42 42 THR N N 15 114.373 0.400 . 1 . . . . . . . . 6747 1 495 . 1 1 42 42 THR H H 1 8.441 0.020 . 1 . . . . . . . . 6747 1 496 . 1 1 42 42 THR CA C 13 61.680 0.400 . 1 . . . . . . . . 6747 1 497 . 1 1 42 42 THR HA H 1 4.692 0.020 . 1 . . . . . . . . 6747 1 498 . 1 1 42 42 THR CB C 13 68.940 0.400 . 1 . . . . . . . . 6747 1 499 . 1 1 42 42 THR HB H 1 4.706 0.020 . 1 . . . . . . . . 6747 1 500 . 1 1 42 42 THR HG21 H 1 1.359 0.020 . 1 . . . . . . . . 6747 1 501 . 1 1 42 42 THR HG22 H 1 1.359 0.020 . 1 . . . . . . . . 6747 1 502 . 1 1 42 42 THR HG23 H 1 1.359 0.020 . 1 . . . . . . . . 6747 1 503 . 1 1 42 42 THR CG2 C 13 21.900 0.400 . 1 . . . . . . . . 6747 1 504 . 1 1 42 42 THR C C 13 175.454 0.400 . 1 . . . . . . . . 6747 1 505 . 1 1 43 43 ASN N N 15 124.920 0.400 . 1 . . . . . . . . 6747 1 506 . 1 1 43 43 ASN H H 1 8.959 0.020 . 1 . . . . . . . . 6747 1 507 . 1 1 43 43 ASN CA C 13 51.990 0.400 . 1 . . . . . . . . 6747 1 508 . 1 1 43 43 ASN HA H 1 4.874 0.020 . 1 . . . . . . . . 6747 1 509 . 1 1 43 43 ASN CB C 13 36.910 0.400 . 1 . . . . . . . . 6747 1 510 . 1 1 43 43 ASN HB2 H 1 3.036 0.020 . 2 . . . . . . . . 6747 1 511 . 1 1 43 43 ASN HB3 H 1 2.642 0.020 . 2 . . . . . . . . 6747 1 512 . 1 1 43 43 ASN C C 13 172.776 0.400 . 1 . . . . . . . . 6747 1 513 . 1 1 44 44 LEU N N 15 120.925 0.400 . 1 . . . . . . . . 6747 1 514 . 1 1 44 44 LEU H H 1 7.707 0.020 . 1 . . . . . . . . 6747 1 515 . 1 1 44 44 LEU CA C 13 53.250 0.400 . 1 . . . . . . . . 6747 1 516 . 1 1 44 44 LEU HA H 1 4.979 0.020 . 1 . . . . . . . . 6747 1 517 . 1 1 44 44 LEU CB C 13 44.640 0.400 . 1 . . . . . . . . 6747 1 518 . 1 1 44 44 LEU HB2 H 1 1.693 0.020 . 2 . . . . . . . . 6747 1 519 . 1 1 44 44 LEU HB3 H 1 0.999 0.020 . 2 . . . . . . . . 6747 1 520 . 1 1 44 44 LEU CG C 13 27.280 0.400 . 1 . . . . . . . . 6747 1 521 . 1 1 44 44 LEU HG H 1 1.328 0.020 . 1 . . . . . . . . 6747 1 522 . 1 1 44 44 LEU HD11 H 1 0.370 0.020 . 2 . . . . . . . . 6747 1 523 . 1 1 44 44 LEU HD12 H 1 0.370 0.020 . 2 . . . . . . . . 6747 1 524 . 1 1 44 44 LEU HD13 H 1 0.370 0.020 . 2 . . . . . . . . 6747 1 525 . 1 1 44 44 LEU HD21 H 1 0.521 0.020 . 2 . . . . . . . . 6747 1 526 . 1 1 44 44 LEU HD22 H 1 0.521 0.020 . 2 . . . . . . . . 6747 1 527 . 1 1 44 44 LEU HD23 H 1 0.521 0.020 . 2 . . . . . . . . 6747 1 528 . 1 1 44 44 LEU CD1 C 13 25.740 0.400 . 1 . . . . . . . . 6747 1 529 . 1 1 44 44 LEU CD2 C 13 23.250 0.400 . 1 . . . . . . . . 6747 1 530 . 1 1 44 44 LEU C C 13 176.788 0.400 . 1 . . . . . . . . 6747 1 531 . 1 1 45 45 ARG N N 15 121.309 0.400 . 1 . . . . . . . . 6747 1 532 . 1 1 45 45 ARG H H 1 8.963 0.020 . 1 . . . . . . . . 6747 1 533 . 1 1 45 45 ARG CA C 13 53.570 0.400 . 1 . . . . . . . . 6747 1 534 . 1 1 45 45 ARG HA H 1 4.832 0.020 . 1 . . . . . . . . 6747 1 535 . 1 1 45 45 ARG CB C 13 33.280 0.400 . 1 . . . . . . . . 6747 1 536 . 1 1 45 45 ARG HB2 H 1 1.770 0.020 . 2 . . . . . . . . 6747 1 537 . 1 1 45 45 ARG HB3 H 1 1.702 0.020 . 2 . . . . . . . . 6747 1 538 . 1 1 45 45 ARG CG C 13 26.830 0.400 . 1 . . . . . . . . 6747 1 539 . 1 1 45 45 ARG HG2 H 1 1.530 0.020 . 1 . . . . . . . . 6747 1 540 . 1 1 45 45 ARG HG3 H 1 1.530 0.020 . 1 . . . . . . . . 6747 1 541 . 1 1 45 45 ARG CD C 13 43.340 0.400 . 1 . . . . . . . . 6747 1 542 . 1 1 45 45 ARG HD2 H 1 3.173 0.020 . 2 . . . . . . . . 6747 1 543 . 1 1 45 45 ARG HD3 H 1 3.124 0.020 . 2 . . . . . . . . 6747 1 544 . 1 1 45 45 ARG C C 13 174.980 0.400 . 1 . . . . . . . . 6747 1 545 . 1 1 46 46 LEU N N 15 125.247 0.400 . 1 . . . . . . . . 6747 1 546 . 1 1 46 46 LEU H H 1 8.777 0.020 . 1 . . . . . . . . 6747 1 547 . 1 1 46 46 LEU CA C 13 55.420 0.400 . 1 . . . . . . . . 6747 1 548 . 1 1 46 46 LEU HA H 1 4.487 0.020 . 1 . . . . . . . . 6747 1 549 . 1 1 46 46 LEU CB C 13 42.720 0.400 . 1 . . . . . . . . 6747 1 550 . 1 1 46 46 LEU HB2 H 1 1.581 0.020 . 2 . . . . . . . . 6747 1 551 . 1 1 46 46 LEU HB3 H 1 1.508 0.020 . 2 . . . . . . . . 6747 1 552 . 1 1 46 46 LEU CG C 13 27.060 0.400 . 1 . . . . . . . . 6747 1 553 . 1 1 46 46 LEU HG H 1 1.588 0.020 . 1 . . . . . . . . 6747 1 554 . 1 1 46 46 LEU HD11 H 1 0.861 0.020 . 2 . . . . . . . . 6747 1 555 . 1 1 46 46 LEU HD12 H 1 0.861 0.020 . 2 . . . . . . . . 6747 1 556 . 1 1 46 46 LEU HD13 H 1 0.861 0.020 . 2 . . . . . . . . 6747 1 557 . 1 1 46 46 LEU HD21 H 1 0.819 0.020 . 2 . . . . . . . . 6747 1 558 . 1 1 46 46 LEU HD22 H 1 0.819 0.020 . 2 . . . . . . . . 6747 1 559 . 1 1 46 46 LEU HD23 H 1 0.819 0.020 . 2 . . . . . . . . 6747 1 560 . 1 1 46 46 LEU CD1 C 13 25.130 0.400 . 1 . . . . . . . . 6747 1 561 . 1 1 46 46 LEU CD2 C 13 24.410 0.400 . 1 . . . . . . . . 6747 1 562 . 1 1 46 46 LEU C C 13 176.749 0.400 . 1 . . . . . . . . 6747 1 563 . 1 1 47 47 LYS N N 15 125.575 0.400 . 1 . . . . . . . . 6747 1 564 . 1 1 47 47 LYS H H 1 8.770 0.020 . 1 . . . . . . . . 6747 1 565 . 1 1 47 47 LYS CA C 13 55.880 0.400 . 1 . . . . . . . . 6747 1 566 . 1 1 47 47 LYS HA H 1 4.391 0.020 . 1 . . . . . . . . 6747 1 567 . 1 1 47 47 LYS CB C 13 34.220 0.400 . 1 . . . . . . . . 6747 1 568 . 1 1 47 47 LYS HB2 H 1 1.763 0.020 . 2 . . . . . . . . 6747 1 569 . 1 1 47 47 LYS HB3 H 1 1.506 0.020 . 2 . . . . . . . . 6747 1 570 . 1 1 47 47 LYS CG C 13 25.040 0.400 . 1 . . . . . . . . 6747 1 571 . 1 1 47 47 LYS HG2 H 1 1.379 0.020 . 1 . . . . . . . . 6747 1 572 . 1 1 47 47 LYS HG3 H 1 1.379 0.020 . 1 . . . . . . . . 6747 1 573 . 1 1 47 47 LYS CD C 13 30.470 0.400 . 1 . . . . . . . . 6747 1 574 . 1 1 47 47 LYS HD2 H 1 1.744 0.020 . 1 . . . . . . . . 6747 1 575 . 1 1 47 47 LYS HD3 H 1 1.744 0.020 . 1 . . . . . . . . 6747 1 576 . 1 1 47 47 LYS CE C 13 42.090 0.400 . 1 . . . . . . . . 6747 1 577 . 1 1 47 47 LYS HE2 H 1 2.963 0.020 . 1 . . . . . . . . 6747 1 578 . 1 1 47 47 LYS HE3 H 1 2.963 0.020 . 1 . . . . . . . . 6747 1 579 . 1 1 47 47 LYS C C 13 175.197 0.400 . 1 . . . . . . . . 6747 1 580 . 1 1 48 48 LYS N N 15 125.200 0.400 . 1 . . . . . . . . 6747 1 581 . 1 1 48 48 LYS H H 1 8.484 0.020 . 1 . . . . . . . . 6747 1 582 . 1 1 48 48 LYS CA C 13 55.710 0.400 . 1 . . . . . . . . 6747 1 583 . 1 1 48 48 LYS HA H 1 4.473 0.020 . 1 . . . . . . . . 6747 1 584 . 1 1 48 48 LYS CB C 13 33.700 0.400 . 1 . . . . . . . . 6747 1 585 . 1 1 48 48 LYS HB2 H 1 1.773 0.020 . 2 . . . . . . . . 6747 1 586 . 1 1 48 48 LYS HB3 H 1 1.726 0.020 . 2 . . . . . . . . 6747 1 587 . 1 1 48 48 LYS CG C 13 24.770 0.400 . 1 . . . . . . . . 6747 1 588 . 1 1 48 48 LYS HG2 H 1 1.392 0.020 . 2 . . . . . . . . 6747 1 589 . 1 1 48 48 LYS HG3 H 1 1.336 0.020 . 2 . . . . . . . . 6747 1 590 . 1 1 48 48 LYS CD C 13 29.700 0.400 . 1 . . . . . . . . 6747 1 591 . 1 1 48 48 LYS HD2 H 1 1.517 0.020 . 1 . . . . . . . . 6747 1 592 . 1 1 48 48 LYS HD3 H 1 1.517 0.020 . 1 . . . . . . . . 6747 1 593 . 1 1 48 48 LYS CE C 13 42.130 0.400 . 1 . . . . . . . . 6747 1 594 . 1 1 48 48 LYS HE2 H 1 2.949 0.020 . 1 . . . . . . . . 6747 1 595 . 1 1 48 48 LYS HE3 H 1 2.949 0.020 . 1 . . . . . . . . 6747 1 596 . 1 1 48 48 LYS C C 13 176.116 0.400 . 1 . . . . . . . . 6747 1 597 . 1 1 49 49 LYS N N 15 123.826 0.400 . 1 . . . . . . . . 6747 1 598 . 1 1 49 49 LYS H H 1 8.457 0.020 . 1 . . . . . . . . 6747 1 599 . 1 1 49 49 LYS CA C 13 56.310 0.400 . 1 . . . . . . . . 6747 1 600 . 1 1 49 49 LYS HA H 1 4.295 0.020 . 1 . . . . . . . . 6747 1 601 . 1 1 49 49 LYS CB C 13 33.390 0.400 . 1 . . . . . . . . 6747 1 602 . 1 1 49 49 LYS HB2 H 1 1.755 0.020 . 2 . . . . . . . . 6747 1 603 . 1 1 49 49 LYS HB3 H 1 1.648 0.020 . 2 . . . . . . . . 6747 1 604 . 1 1 49 49 LYS CG C 13 24.490 0.400 . 1 . . . . . . . . 6747 1 605 . 1 1 49 49 LYS HG2 H 1 1.374 0.020 . 1 . . . . . . . . 6747 1 606 . 1 1 49 49 LYS HG3 H 1 1.374 0.020 . 1 . . . . . . . . 6747 1 607 . 1 1 49 49 LYS CD C 13 29.590 0.400 . 1 . . . . . . . . 6747 1 608 . 1 1 49 49 LYS HD2 H 1 1.662 0.020 . 1 . . . . . . . . 6747 1 609 . 1 1 49 49 LYS HD3 H 1 1.662 0.020 . 1 . . . . . . . . 6747 1 610 . 1 1 49 49 LYS CE C 13 42.070 0.400 . 1 . . . . . . . . 6747 1 611 . 1 1 49 49 LYS HE2 H 1 2.948 0.020 . 1 . . . . . . . . 6747 1 612 . 1 1 49 49 LYS HE3 H 1 2.948 0.020 . 1 . . . . . . . . 6747 1 613 . 1 1 49 49 LYS C C 13 175.869 0.400 . 1 . . . . . . . . 6747 1 614 . 1 1 50 50 GLU N N 15 124.017 0.400 . 1 . . . . . . . . 6747 1 615 . 1 1 50 50 GLU H H 1 8.554 0.020 . 1 . . . . . . . . 6747 1 616 . 1 1 50 50 GLU CA C 13 55.850 0.400 . 1 . . . . . . . . 6747 1 617 . 1 1 50 50 GLU HA H 1 4.370 0.020 . 1 . . . . . . . . 6747 1 618 . 1 1 50 50 GLU CB C 13 30.440 0.400 . 1 . . . . . . . . 6747 1 619 . 1 1 50 50 GLU HB2 H 1 1.994 0.020 . 2 . . . . . . . . 6747 1 620 . 1 1 50 50 GLU HB3 H 1 1.875 0.020 . 2 . . . . . . . . 6747 1 621 . 1 1 50 50 GLU CG C 13 36.000 0.400 . 1 . . . . . . . . 6747 1 622 . 1 1 50 50 GLU HG2 H 1 2.247 0.020 . 2 . . . . . . . . 6747 1 623 . 1 1 50 50 GLU HG3 H 1 2.208 0.020 . 2 . . . . . . . . 6747 1 624 . 1 1 50 50 GLU C C 13 176.017 0.400 . 1 . . . . . . . . 6747 1 625 . 1 1 51 51 LEU N N 15 125.036 0.400 . 1 . . . . . . . . 6747 1 626 . 1 1 51 51 LEU H H 1 8.470 0.020 . 1 . . . . . . . . 6747 1 627 . 1 1 51 51 LEU CA C 13 52.650 0.400 . 1 . . . . . . . . 6747 1 628 . 1 1 51 51 LEU HA H 1 4.604 0.020 . 1 . . . . . . . . 6747 1 629 . 1 1 51 51 LEU CB C 13 41.710 0.400 . 1 . . . . . . . . 6747 1 630 . 1 1 51 51 LEU HB2 H 1 1.596 0.020 . 2 . . . . . . . . 6747 1 631 . 1 1 51 51 LEU HB3 H 1 1.554 0.020 . 2 . . . . . . . . 6747 1 632 . 1 1 51 51 LEU HD11 H 1 0.869 0.020 . 2 . . . . . . . . 6747 1 633 . 1 1 51 51 LEU HD12 H 1 0.869 0.020 . 2 . . . . . . . . 6747 1 634 . 1 1 51 51 LEU HD13 H 1 0.869 0.020 . 2 . . . . . . . . 6747 1 635 . 1 1 51 51 LEU HD21 H 1 0.883 0.020 . 2 . . . . . . . . 6747 1 636 . 1 1 51 51 LEU HD22 H 1 0.883 0.020 . 2 . . . . . . . . 6747 1 637 . 1 1 51 51 LEU HD23 H 1 0.883 0.020 . 2 . . . . . . . . 6747 1 638 . 1 1 51 51 LEU CD1 C 13 25.070 0.400 . 1 . . . . . . . . 6747 1 639 . 1 1 51 51 LEU CD2 C 13 23.490 0.400 . 1 . . . . . . . . 6747 1 640 . 1 1 51 51 LEU C C 13 175.296 0.400 . 1 . . . . . . . . 6747 1 641 . 1 1 52 52 PRO CD C 13 50.490 0.400 . 1 . . . . . . . . 6747 1 642 . 1 1 52 52 PRO CA C 13 62.990 0.400 . 1 . . . . . . . . 6747 1 643 . 1 1 52 52 PRO HA H 1 4.501 0.020 . 1 . . . . . . . . 6747 1 644 . 1 1 52 52 PRO CB C 13 32.000 0.400 . 1 . . . . . . . . 6747 1 645 . 1 1 52 52 PRO HB2 H 1 2.296 0.020 . 2 . . . . . . . . 6747 1 646 . 1 1 52 52 PRO HB3 H 1 1.905 0.020 . 2 . . . . . . . . 6747 1 647 . 1 1 52 52 PRO CG C 13 27.510 0.400 . 1 . . . . . . . . 6747 1 648 . 1 1 52 52 PRO HG2 H 1 2.019 0.020 . 1 . . . . . . . . 6747 1 649 . 1 1 52 52 PRO HG3 H 1 2.019 0.020 . 1 . . . . . . . . 6747 1 650 . 1 1 52 52 PRO HD2 H 1 3.817 0.020 . 2 . . . . . . . . 6747 1 651 . 1 1 52 52 PRO HD3 H 1 3.641 0.020 . 2 . . . . . . . . 6747 1 652 . 1 1 52 52 PRO C C 13 177.035 0.400 . 1 . . . . . . . . 6747 1 653 . 1 1 53 53 THR N N 15 114.981 0.400 . 1 . . . . . . . . 6747 1 654 . 1 1 53 53 THR H H 1 8.242 0.020 . 1 . . . . . . . . 6747 1 655 . 1 1 53 53 THR CA C 13 61.920 0.400 . 1 . . . . . . . . 6747 1 656 . 1 1 53 53 THR HA H 1 4.292 0.020 . 1 . . . . . . . . 6747 1 657 . 1 1 53 53 THR CB C 13 70.120 0.400 . 1 . . . . . . . . 6747 1 658 . 1 1 53 53 THR HB H 1 4.179 0.020 . 1 . . . . . . . . 6747 1 659 . 1 1 53 53 THR HG21 H 1 1.203 0.020 . 1 . . . . . . . . 6747 1 660 . 1 1 53 53 THR HG22 H 1 1.203 0.020 . 1 . . . . . . . . 6747 1 661 . 1 1 53 53 THR HG23 H 1 1.203 0.020 . 1 . . . . . . . . 6747 1 662 . 1 1 53 53 THR CG2 C 13 21.360 0.400 . 1 . . . . . . . . 6747 1 663 . 1 1 53 53 THR C C 13 174.525 0.400 . 1 . . . . . . . . 6747 1 664 . 1 1 54 54 LYS N N 15 124.405 0.400 . 1 . . . . . . . . 6747 1 665 . 1 1 54 54 LYS H H 1 8.370 0.020 . 1 . . . . . . . . 6747 1 stop_ save_