data_16506 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16506 _Entry.Title ; Back bone chemical shift assignments of the acyl-intermediates of fatty acid synthesis pathway of P. falciparum ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-09-22 _Entry.Accession_date 2009-09-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Santosh Upadhyay . K. . 16506 2 Ashish Misra . . . 16506 3 Richa Srivastava . . . 16506 4 Namita Surolia . . . 16506 5 Avadhesha Surolia . . . 16506 6 Monica Sundd . . . 16506 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'National Institute of Immunology, New Delhi, India' . 16506 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16506 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 136 16506 '15N chemical shifts' 71 16506 '1H chemical shifts' 71 16506 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 2 . . 2010-05-20 2009-09-22 update BMRB 'complete entry citation' 16506 1 . . 2010-03-01 2009-09-22 original author 'original release' 16506 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16529 octanoyl-ACP 16506 BMRB 16530 decanoyl-ACP 16506 BMRB 16531 dodecanoyl-ACP 16506 BMRB 16532 tetradecanoyl-ACP 16506 BMRB 16533 hexadecanoyl-ACP 16506 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16506 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20182923 _Citation.Full_citation . _Citation.Title 'Backbone chemical shift assignments of the acyl-acyl carrier protein intermediates of the fatty acid biosynthesis pathway of Plasmodium falciparum.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 4 _Citation.Journal_issue 1 _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 83 _Citation.Page_last 85 _Citation.Year 2010 _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 'Santosh Kumar' Upadhyay . . . 16506 1 2 Ashish Misra . . . 16506 1 3 Namita Surolia . . . 16506 1 4 Avadhesha Surolia . . . 16506 1 5 Monica Sundd . . . 16506 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'acyl carrier protein' 16506 1 'acyl intermediates' 16506 1 'fatty acid biosyntheis' 16506 1 NMR 16506 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16506 _Assembly.ID 1 _Assembly.Name monomer _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 monomer 1 $acyl_carrier_protein A . yes native no no . . . 16506 1 2 PNS 2 $PNS A . no native no no . . 'phosphopantetheine attached to the acyl chain by a thioester bond' 16506 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 SER 37 37 HG . Serine 37 HG 16506 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_acyl_carrier_protein _Entity.Sf_category entity _Entity.Sf_framecode acyl_carrier_protein _Entity.Entry_ID 16506 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name acyl_carrier_protein _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LKSTFDDIKKIISKQLSVEE DKIQMNSNFTKDLGADSLDL VELIMALEEKFNVTISDQDA LKINTVQDAIDYIEKNNKQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq DIKKIISKQLSVEEDKIQMNSNFTKDLGADSLDLVELIMALEEKFNVTISDQDALKINTVQDAIDYIEKNNKQ _Entity.Polymer_author_seq_details 'Residue 1-5 not visible' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'We are depositing the chemical shifts of the acyl-ACP intermediates i.e. butyryl, octanoyl, decanoyl, dodecanoyl, tetradecanoyl and hexadecanoyl ACPs. The chemical shifts of all these intermediates change as the acyl chain gets longer.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16529 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 4.78e-45 . . . . 16506 1 2 no BMRB 16530 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 4.78e-45 . . . . 16506 1 3 no BMRB 16531 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 4.78e-45 . . . . 16506 1 4 no BMRB 16532 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 4.78e-45 . . . . 16506 1 5 no BMRB 16533 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 4.78e-45 . . . . 16506 1 6 no BMRB 16661 . TP-ACP . . . . . 100.00 121 100.00 100.00 1.07e-44 . . . . 16506 1 7 no PDB 2FQ0 . "Solution Structure Of Major Conformation Of Holo-Acyl Carrier Protein From Malaria Parasite Plasmodium Falciparum" . . . . . 100.00 79 100.00 100.00 4.78e-45 . . . . 16506 1 8 no PDB 2FQ2 . "Solution Structure Of Minor Conformation Of Holo-Acyl Carrier Protein From Malaria Parasite Plasmodium Falciparum" . . . . . 100.00 79 100.00 100.00 4.78e-45 . . . . 16506 1 9 no PDB 3GZL . "Crystal Structure Of Holo Pfacp Disulfide-Linked Dimer" . . . . . 100.00 81 100.00 100.00 3.65e-45 . . . . 16506 1 10 no PDB 3GZM . "Crystal Structure Of Holo Pfacp Reduced Monomer" . . . . . 100.00 81 100.00 100.00 3.65e-45 . . . . 16506 1 11 no EMBL CDO62314 . "acyl carrier protein [Plasmodium reichenowi]" . . . . . 100.00 137 100.00 100.00 1.96e-44 . . . . 16506 1 12 no GB AAC63959 . "acyl carrier protein precursor [Plasmodium falciparum]" . . . . . 100.00 137 100.00 100.00 1.86e-44 . . . . 16506 1 13 no GB AAC71866 . "apicoplast ACP [Plasmodium falciparum 3D7]" . . . . . 100.00 137 100.00 100.00 1.86e-44 . . . . 16506 1 14 no GB ETW20884 . "acyl carrier protein [Plasmodium falciparum Vietnam Oak-Knoll (FVO)]" . . . . . 100.00 128 100.00 100.00 1.11e-44 . . . . 16506 1 15 no GB ETW27965 . "acyl carrier protein [Plasmodium falciparum FCH/4]" . . . . . 100.00 295 100.00 100.00 4.43e-43 . . . . 16506 1 16 no GB ETW39040 . "acyl carrier protein [Plasmodium falciparum Tanzania (2000708)]" . . . . . 100.00 137 100.00 100.00 1.84e-44 . . . . 16506 1 17 no REF XP_001349595 . "apicoplast ACP [Plasmodium falciparum 3D7]" . . . . . 100.00 137 100.00 100.00 1.86e-44 . . . . 16506 1 18 no REF XP_012760964 . "acyl carrier protein [Plasmodium reichenowi]" . . . . . 100.00 137 100.00 100.00 1.96e-44 . . . . 16506 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Biosynthesis of fatty acids in P. falciparum' 16506 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 . LEU . 16506 1 2 . LYS . 16506 1 3 . SER . 16506 1 4 . THR . 16506 1 5 . PHE . 16506 1 6 . ASP . 16506 1 7 . ASP . 16506 1 8 . ILE . 16506 1 9 . LYS . 16506 1 10 . LYS . 16506 1 11 . ILE . 16506 1 12 . ILE . 16506 1 13 . SER . 16506 1 14 . LYS . 16506 1 15 . GLN . 16506 1 16 . LEU . 16506 1 17 . SER . 16506 1 18 . VAL . 16506 1 19 . GLU . 16506 1 20 . GLU . 16506 1 21 . ASP . 16506 1 22 . LYS . 16506 1 23 . ILE . 16506 1 24 . GLN . 16506 1 25 . MET . 16506 1 26 . ASN . 16506 1 27 . SER . 16506 1 28 . ASN . 16506 1 29 . PHE . 16506 1 30 . THR . 16506 1 31 . LYS . 16506 1 32 . ASP . 16506 1 33 . LEU . 16506 1 34 . GLY . 16506 1 35 . ALA . 16506 1 36 . ASP . 16506 1 37 . SER . 16506 1 38 . LEU . 16506 1 39 . ASP . 16506 1 40 . LEU . 16506 1 41 . VAL . 16506 1 42 . GLU . 16506 1 43 . LEU . 16506 1 44 . ILE . 16506 1 45 . MET . 16506 1 46 . ALA . 16506 1 47 . LEU . 16506 1 48 . GLU . 16506 1 49 . GLU . 16506 1 50 . LYS . 16506 1 51 . PHE . 16506 1 52 . ASN . 16506 1 53 . VAL . 16506 1 54 . THR . 16506 1 55 . ILE . 16506 1 56 . SER . 16506 1 57 . ASP . 16506 1 58 . GLN . 16506 1 59 . ASP . 16506 1 60 . ALA . 16506 1 61 . LEU . 16506 1 62 . LYS . 16506 1 63 . ILE . 16506 1 64 . ASN . 16506 1 65 . THR . 16506 1 66 . VAL . 16506 1 67 . GLN . 16506 1 68 . ASP . 16506 1 69 . ALA . 16506 1 70 . ILE . 16506 1 71 . ASP . 16506 1 72 . TYR . 16506 1 73 . ILE . 16506 1 74 . GLU . 16506 1 75 . LYS . 16506 1 76 . ASN . 16506 1 77 . ASN . 16506 1 78 . LYS . 16506 1 79 . GLN . 16506 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 . LEU 1 1 16506 1 . LYS 2 2 16506 1 . SER 3 3 16506 1 . THR 4 4 16506 1 . PHE 5 5 16506 1 . ASP 6 6 16506 1 . ASP 7 7 16506 1 . ILE 8 8 16506 1 . LYS 9 9 16506 1 . LYS 10 10 16506 1 . ILE 11 11 16506 1 . ILE 12 12 16506 1 . SER 13 13 16506 1 . LYS 14 14 16506 1 . GLN 15 15 16506 1 . LEU 16 16 16506 1 . SER 17 17 16506 1 . VAL 18 18 16506 1 . GLU 19 19 16506 1 . GLU 20 20 16506 1 . ASP 21 21 16506 1 . LYS 22 22 16506 1 . ILE 23 23 16506 1 . GLN 24 24 16506 1 . MET 25 25 16506 1 . ASN 26 26 16506 1 . SER 27 27 16506 1 . ASN 28 28 16506 1 . PHE 29 29 16506 1 . THR 30 30 16506 1 . LYS 31 31 16506 1 . ASP 32 32 16506 1 . LEU 33 33 16506 1 . GLY 34 34 16506 1 . ALA 35 35 16506 1 . ASP 36 36 16506 1 . SER 37 37 16506 1 . LEU 38 38 16506 1 . ASP 39 39 16506 1 . LEU 40 40 16506 1 . VAL 41 41 16506 1 . GLU 42 42 16506 1 . LEU 43 43 16506 1 . ILE 44 44 16506 1 . MET 45 45 16506 1 . ALA 46 46 16506 1 . LEU 47 47 16506 1 . GLU 48 48 16506 1 . GLU 49 49 16506 1 . LYS 50 50 16506 1 . PHE 51 51 16506 1 . ASN 52 52 16506 1 . VAL 53 53 16506 1 . THR 54 54 16506 1 . ILE 55 55 16506 1 . SER 56 56 16506 1 . ASP 57 57 16506 1 . GLN 58 58 16506 1 . ASP 59 59 16506 1 . ALA 60 60 16506 1 . LEU 61 61 16506 1 . LYS 62 62 16506 1 . ILE 63 63 16506 1 . ASN 64 64 16506 1 . THR 65 65 16506 1 . VAL 66 66 16506 1 . GLN 67 67 16506 1 . ASP 68 68 16506 1 . ALA 69 69 16506 1 . ILE 70 70 16506 1 . ASP 71 71 16506 1 . TYR 72 72 16506 1 . ILE 73 73 16506 1 . GLU 74 74 16506 1 . LYS 75 75 16506 1 . ASN 76 76 16506 1 . ASN 77 77 16506 1 . LYS 78 78 16506 1 . GLN 79 79 16506 1 stop_ save_ save_PNS _Entity.Sf_category entity _Entity.Sf_framecode PNS _Entity.Entry_ID 16506 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PNS _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 PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _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 . PNS . 16506 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 16506 _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 $acyl_carrier_protein . 5833 organism . 'Plasmodium falciparum' 'Plasmodium falciparum' . . Eukaryota . Plasmodium falciparum . . . . . . . . . . . . . . . . . . . . . 16506 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 16506 _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 $acyl_carrier_protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Bl21(DE3) . . . . . . . . . . . . . . . pet . . . . . . 16506 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 16506 _Chem_comp.ID PNS _Chem_comp.Provenance . _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PNS _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 PNS _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _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 EBI _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 Nov 4 12:58:40 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 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 16506 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16506 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 16506 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 16506 PNS InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 InChI InChI 1.03 16506 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 16506 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 16506 PNS 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 '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16506 PNS N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 16506 PNS 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 O23 . O23 . . O . . N 0 . . . . no no . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 16506 PNS P24 . P24 . . P . . N 0 . . . . no no . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 16506 PNS O25 . O25 . . O . . N 0 . . . . no no . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 16506 PNS O26 . O26 . . O . . N 0 . . . . no no . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 16506 PNS O27 . O27 . . O . . N 0 . . . . no no . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 16506 PNS C28 . C28 . . C . . N 0 . . . . no no . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 16506 PNS C29 . C29 . . C . . N 0 . . . . no no . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 16506 PNS C30 . C30 . . C . . N 0 . . . . no no . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 16506 PNS C31 . C31 . . C . . N 0 . . . . no no . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 16506 PNS C32 . C32 . . C . . R 0 . . . . no no . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 16506 PNS O33 . O33 . . O . . N 0 . . . . no no . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 16506 PNS C34 . C34 . . C . . N 0 . . . . no no . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 16506 PNS O35 . O35 . . O . . N 0 . . . . no no . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 16506 PNS N36 . N36 . . N . . N 0 . . . . no no . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 16506 PNS C37 . C37 . . C . . N 0 . . . . no no . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 16506 PNS C38 . C38 . . C . . N 0 . . . . no no . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 16506 PNS C39 . C39 . . C . . N 0 . . . . no no . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 16506 PNS O40 . O40 . . O . . N 0 . . . . no no . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 16506 PNS N41 . N41 . . N . . N 0 . . . . no no . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 16506 PNS C42 . C42 . . C . . N 0 . . . . no no . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 16506 PNS C43 . C43 . . C . . N 0 . . . . no no . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 16506 PNS S44 . S44 . . S . . N 0 . . . . no no . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 16506 PNS HOP1 . HOP1 . . H . . N 0 . . . . no no . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 16506 PNS HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 16506 PNS H282 . H282 . . H . . N 0 . . . . no no . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 16506 PNS H281 . H281 . . H . . N 0 . . . . no no . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 16506 PNS H303 . H303 . . H . . N 0 . . . . no no . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 16506 PNS H302 . H302 . . H . . N 0 . . . . no no . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 16506 PNS H301 . H301 . . H . . N 0 . . . . no no . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 16506 PNS H313 . H313 . . H . . N 0 . . . . no no . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 16506 PNS H312 . H312 . . H . . N 0 . . . . no no . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 16506 PNS H311 . H311 . . H . . N 0 . . . . no no . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 16506 PNS H32 . H32 . . H . . N 0 . . . . no no . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 16506 PNS H33 . H33 . . H . . N 0 . . . . no no . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 16506 PNS H36 . H36 . . H . . N 0 . . . . no no . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 16506 PNS H372 . H372 . . H . . N 0 . . . . no no . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 16506 PNS H371 . H371 . . H . . N 0 . . . . no no . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 16506 PNS H382 . H382 . . H . . N 0 . . . . no no . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 16506 PNS H381 . H381 . . H . . N 0 . . . . no no . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 16506 PNS H41 . H41 . . H . . N 0 . . . . no no . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 16506 PNS H422 . H422 . . H . . N 0 . . . . no no . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 16506 PNS H421 . H421 . . H . . N 0 . . . . no no . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 16506 PNS H431 . H431 . . H . . N 0 . . . . no no . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 16506 PNS H432 . H432 . . H . . N 0 . . . . no no . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 16506 PNS H44 . H44 . . H . . N 0 . . . . no no . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 16506 PNS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O23 P24 no N 1 . 16506 PNS 2 . SING O23 HOP1 no N 2 . 16506 PNS 3 . SING P24 O25 no N 3 . 16506 PNS 4 . DOUB P24 O26 no N 4 . 16506 PNS 5 . SING P24 O27 no N 5 . 16506 PNS 6 . SING O25 HOP2 no N 6 . 16506 PNS 7 . SING O27 C28 no N 7 . 16506 PNS 8 . SING C28 C29 no N 8 . 16506 PNS 9 . SING C28 H282 no N 9 . 16506 PNS 10 . SING C28 H281 no N 10 . 16506 PNS 11 . SING C29 C30 no N 11 . 16506 PNS 12 . SING C29 C31 no N 12 . 16506 PNS 13 . SING C29 C32 no N 13 . 16506 PNS 14 . SING C30 H303 no N 14 . 16506 PNS 15 . SING C30 H302 no N 15 . 16506 PNS 16 . SING C30 H301 no N 16 . 16506 PNS 17 . SING C31 H313 no N 17 . 16506 PNS 18 . SING C31 H312 no N 18 . 16506 PNS 19 . SING C31 H311 no N 19 . 16506 PNS 20 . SING C32 O33 no N 20 . 16506 PNS 21 . SING C32 C34 no N 21 . 16506 PNS 22 . SING C32 H32 no N 22 . 16506 PNS 23 . SING O33 H33 no N 23 . 16506 PNS 24 . DOUB C34 O35 no N 24 . 16506 PNS 25 . SING C34 N36 no N 25 . 16506 PNS 26 . SING N36 C37 no N 26 . 16506 PNS 27 . SING N36 H36 no N 27 . 16506 PNS 28 . SING C37 C38 no N 28 . 16506 PNS 29 . SING C37 H372 no N 29 . 16506 PNS 30 . SING C37 H371 no N 30 . 16506 PNS 31 . SING C38 C39 no N 31 . 16506 PNS 32 . SING C38 H382 no N 32 . 16506 PNS 33 . SING C38 H381 no N 33 . 16506 PNS 34 . DOUB C39 O40 no N 34 . 16506 PNS 35 . SING C39 N41 no N 35 . 16506 PNS 36 . SING N41 C42 no N 36 . 16506 PNS 37 . SING N41 H41 no N 37 . 16506 PNS 38 . SING C42 C43 no N 38 . 16506 PNS 39 . SING C42 H422 no N 39 . 16506 PNS 40 . SING C42 H421 no N 40 . 16506 PNS 41 . SING C43 S44 no N 41 . 16506 PNS 42 . SING C43 H431 no N 42 . 16506 PNS 43 . SING C43 H432 no N 43 . 16506 PNS 44 . SING S44 H44 no N 44 . 16506 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16506 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM Sodium phosphate buffer, 100 mM Sodium chloride, pH 6.5, 1mM protein' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 protein 'natural abundance' . . 1 $acyl_carrier_protein . . 1 . . mM . . . . 16506 1 2 DTT 'natural abundance' . . . . . . 2.0 . . mM . . . . 16506 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16506 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16506 1 5 'sodium azide' 'natural abundance' . . . . . . 0.5 . . % . . . . 16506 1 6 D2O 'natural abundance' . . . . . . 90 . . % . . . . 16506 1 7 H2O 'natural abundance' . . . . . . 10 . . % . . . . 16506 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16506 _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 . pH 16506 1 temperature 300 . K 16506 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16506 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard 'University of California, San Francisco.' http://www.cgl.ucsf.edu/home/sparky/ 16506 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16506 1 'peak picking' 16506 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16506 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16506 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16506 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16506 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'NMR spectrometer equipped with Triple resonance, Z pulsed field gradient probe.' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16506 _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 spectromer_1 Varian INOVA . 500 'NMR spectrometer equipped with Triple resonance, Z pulsed field gradient probe.' . . 16506 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 16506 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16506 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16506 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16506 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16506 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16506 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16506 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16506 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 16506 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 16506 1 N 15 DSS nitrogen . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 16506 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16506 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16506 1 2 '3D 1H-15N TOCSY' . . . 16506 1 3 '3D CBCA(CO)NH' . . . 16506 1 4 '3D HNCACB' . . . 16506 1 5 '3D C(CO)NH' . . . 16506 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 6 6 ASP CA C 13 58.360 0.4 . 1 . . . . 6 D CA . 16506 1 2 . 1 1 6 6 ASP CB C 13 40.660 0.4 . 1 . . . . 6 D CB . 16506 1 3 . 1 1 7 7 ASP H H 1 8.193 0.03 . 1 . . . . 7 D H . 16506 1 4 . 1 1 7 7 ASP CA C 13 57.570 0.4 . 1 . . . . 7 D CA . 16506 1 5 . 1 1 7 7 ASP CB C 13 41.480 0.4 . 1 . . . . 7 D CB . 16506 1 6 . 1 1 7 7 ASP N N 15 118.286 0.3 . 1 . . . . 7 D N . 16506 1 7 . 1 1 8 8 ILE H H 1 8.740 0.03 . 1 . . . . 8 I H . 16506 1 8 . 1 1 8 8 ILE CA C 13 65.850 0.4 . 1 . . . . 8 I CA . 16506 1 9 . 1 1 8 8 ILE CB C 13 37.850 0.4 . 1 . . . . 8 I CB . 16506 1 10 . 1 1 8 8 ILE N N 15 121.200 0.3 . 1 . . . . 8 I N . 16506 1 11 . 1 1 9 9 LYS H H 1 8.650 0.03 . 1 . . . . 9 K H . 16506 1 12 . 1 1 9 9 LYS CA C 13 61.160 0.4 . 1 . . . . 9 K CA . 16506 1 13 . 1 1 9 9 LYS CB C 13 32.410 0.4 . 1 . . . . 9 K CB . 16506 1 14 . 1 1 9 9 LYS N N 15 122.000 0.3 . 1 . . . . 9 K N . 16506 1 15 . 1 1 10 10 LYS H H 1 7.400 0.03 . 1 . . . . 10 K H . 16506 1 16 . 1 1 10 10 LYS CA C 13 59.710 0.4 . 1 . . . . 10 K CA . 16506 1 17 . 1 1 10 10 LYS CB C 13 32.330 0.4 . 1 . . . . 10 K CB . 16506 1 18 . 1 1 10 10 LYS N N 15 117.716 0.3 . 1 . . . . 10 K N . 16506 1 19 . 1 1 11 11 ILE H H 1 7.300 0.03 . 1 . . . . 11 I H . 16506 1 20 . 1 1 11 11 ILE CA C 13 64.610 0.4 . 1 . . . . 11 I CA . 16506 1 21 . 1 1 11 11 ILE N N 15 119.400 0.3 . 1 . . . . 11 I N . 16506 1 22 . 1 1 12 12 ILE H H 1 8.540 0.03 . 1 . . . . 12 I H . 16506 1 23 . 1 1 12 12 ILE CA C 13 65.860 0.4 . 1 . . . . 12 I CA . 16506 1 24 . 1 1 12 12 ILE CB C 13 38.340 0.4 . 1 . . . . 12 I CB . 16506 1 25 . 1 1 12 12 ILE N N 15 119.500 0.3 . 1 . . . . 12 I N . 16506 1 26 . 1 1 13 13 SER H H 1 8.460 0.03 . 1 . . . . 13 S H . 16506 1 27 . 1 1 13 13 SER CA C 13 61.020 0.4 . 1 . . . . 13 S CA . 16506 1 28 . 1 1 13 13 SER CB C 13 63.990 0.4 . 1 . . . . 13 S CB . 16506 1 29 . 1 1 13 13 SER N N 15 113.600 0.3 . 1 . . . . 13 S N . 16506 1 30 . 1 1 14 14 LYS H H 1 7.520 0.03 . 1 . . . . 14 K H . 16506 1 31 . 1 1 14 14 LYS CA C 13 58.510 0.4 . 1 . . . . 14 K CA . 16506 1 32 . 1 1 14 14 LYS CB C 13 32.480 0.4 . 1 . . . . 14 K CB . 16506 1 33 . 1 1 14 14 LYS N N 15 118.400 0.3 . 1 . . . . 14 K N . 16506 1 34 . 1 1 15 15 GLN H H 1 8.160 0.03 . 1 . . . . 15 Q H . 16506 1 35 . 1 1 15 15 GLN CA C 13 58.030 0.4 . 1 . . . . 15 Q CA . 16506 1 36 . 1 1 15 15 GLN CB C 13 29.060 0.4 . 1 . . . . 15 Q CB . 16506 1 37 . 1 1 15 15 GLN N N 15 117.100 0.3 . 1 . . . . 15 Q N . 16506 1 38 . 1 1 16 16 LEU H H 1 8.430 0.03 . 1 . . . . 16 L H . 16506 1 39 . 1 1 16 16 LEU CA C 13 54.030 0.4 . 1 . . . . 16 L CA . 16506 1 40 . 1 1 16 16 LEU CB C 13 41.640 0.4 . 1 . . . . 16 L CB . 16506 1 41 . 1 1 16 16 LEU N N 15 113.400 0.3 . 1 . . . . 16 L N . 16506 1 42 . 1 1 17 17 SER H H 1 7.760 0.03 . 1 . . . . 17 S H . 16506 1 43 . 1 1 17 17 SER CA C 13 61.330 0.4 . 1 . . . . 17 S CA . 16506 1 44 . 1 1 17 17 SER CB C 13 58.740 0.4 . 1 . . . . 17 S CB . 16506 1 45 . 1 1 17 17 SER N N 15 114.200 0.3 . 1 . . . . 17 S N . 16506 1 46 . 1 1 18 18 VAL H H 1 7.320 0.03 . 1 . . . . 18 V H . 16506 1 47 . 1 1 18 18 VAL CA C 13 58.830 0.4 . 1 . . . . 18 V CA . 16506 1 48 . 1 1 18 18 VAL CB C 13 35.130 0.4 . 1 . . . . 18 V CB . 16506 1 49 . 1 1 18 18 VAL N N 15 115.100 0.3 . 1 . . . . 18 V N . 16506 1 50 . 1 1 19 19 GLU H H 1 8.800 0.03 . 1 . . . . 19 E H . 16506 1 51 . 1 1 19 19 GLU CA C 13 57.250 0.4 . 1 . . . . 19 E CA . 16506 1 52 . 1 1 19 19 GLU CB C 13 29.900 0.4 . 1 . . . . 19 E CB . 16506 1 53 . 1 1 19 19 GLU N N 15 126.200 0.3 . 1 . . . . 19 E N . 16506 1 54 . 1 1 20 20 GLU H H 1 8.846 0.03 . 1 . . . . 20 E H . 16506 1 55 . 1 1 20 20 GLU CA C 13 60.540 0.4 . 1 . . . . 20 E CA . 16506 1 56 . 1 1 20 20 GLU CB C 13 30.070 0.4 . 1 . . . . 20 E CB . 16506 1 57 . 1 1 20 20 GLU N N 15 122.600 0.3 . 1 . . . . 20 E N . 16506 1 58 . 1 1 21 21 ASP H H 1 8.380 0.03 . 1 . . . . 21 D H . 16506 1 59 . 1 1 21 21 ASP CA C 13 55.700 0.4 . 1 . . . . 21 D CA . 16506 1 60 . 1 1 21 21 ASP CB C 13 40.080 0.4 . 1 . . . . 21 D CB . 16506 1 61 . 1 1 21 21 ASP N N 15 114.100 0.3 . 1 . . . . 21 D N . 16506 1 62 . 1 1 22 22 LYS H H 1 7.660 0.03 . 1 . . . . 22 K H . 16506 1 63 . 1 1 22 22 LYS CA C 13 55.860 0.4 . 1 . . . . 22 K CA . 16506 1 64 . 1 1 22 22 LYS CB C 13 32.700 0.4 . 1 . . . . 22 K CB . 16506 1 65 . 1 1 22 22 LYS N N 15 117.200 0.3 . 1 . . . . 22 K N . 16506 1 66 . 1 1 23 23 ILE H H 1 7.410 0.03 . 1 . . . . 23 I H . 16506 1 67 . 1 1 23 23 ILE CA C 13 62.550 0.4 . 1 . . . . 23 I CA . 16506 1 68 . 1 1 23 23 ILE CB C 13 37.860 0.4 . 1 . . . . 23 I CB . 16506 1 69 . 1 1 23 23 ILE N N 15 119.800 0.3 . 1 . . . . 23 I N . 16506 1 70 . 1 1 24 24 GLN H H 1 8.800 0.03 . 1 . . . . 24 Q H . 16506 1 71 . 1 1 24 24 GLN CA C 13 53.050 0.4 . 1 . . . . 24 Q CA . 16506 1 72 . 1 1 24 24 GLN CB C 13 31.000 0.4 . 1 . . . . 24 Q CB . 16506 1 73 . 1 1 24 24 GLN N N 15 125.000 0.3 . 1 . . . . 24 Q N . 16506 1 74 . 1 1 25 25 MET H H 1 8.850 0.03 . 1 . . . . 25 M H . 16506 1 75 . 1 1 25 25 MET CA C 13 58.660 0.4 . 1 . . . . 25 M CA . 16506 1 76 . 1 1 25 25 MET CB C 13 31.940 0.4 . 1 . . . . 25 M CB . 16506 1 77 . 1 1 25 25 MET N N 15 120.100 0.3 . 1 . . . . 25 M N . 16506 1 78 . 1 1 26 26 ASN H H 1 7.760 0.03 . 1 . . . . 26 N H . 16506 1 79 . 1 1 26 26 ASN CA C 13 51.630 0.4 . 1 . . . . 26 N CA . 16506 1 80 . 1 1 26 26 ASN CB C 13 37.730 0.4 . 1 . . . . 26 N CB . 16506 1 81 . 1 1 26 26 ASN N N 15 109.400 0.3 . 1 . . . . 26 N N . 16506 1 82 . 1 1 27 27 SER H H 1 7.650 0.03 . 1 . . . . 27 S H . 16506 1 83 . 1 1 27 27 SER CA C 13 61.550 0.4 . 1 . . . . 27 S CA . 16506 1 84 . 1 1 27 27 SER N N 15 117.000 0.3 . 1 . . . . 27 S N . 16506 1 85 . 1 1 28 28 ASN H H 1 10.340 0.03 . 1 . . . . 28 N H . 16506 1 86 . 1 1 28 28 ASN CA C 13 52.410 0.4 . 1 . . . . 28 N CA . 16506 1 87 . 1 1 28 28 ASN CB C 13 40.840 0.4 . 1 . . . . 28 N CB . 16506 1 88 . 1 1 28 28 ASN N N 15 125.900 0.3 . 1 . . . . 28 N N . 16506 1 89 . 1 1 29 29 PHE H H 1 7.850 0.03 . 1 . . . . 29 F H . 16506 1 90 . 1 1 29 29 PHE CA C 13 62.560 0.4 . 1 . . . . 29 F CA . 16506 1 91 . 1 1 29 29 PHE CB C 13 39.000 0.4 . 1 . . . . 29 F CB . 16506 1 92 . 1 1 29 29 PHE N N 15 125.300 0.3 . 1 . . . . 29 F N . 16506 1 93 . 1 1 30 30 THR H H 1 8.510 0.03 . 1 . . . . 30 T H . 16506 1 94 . 1 1 30 30 THR CA C 13 64.000 0.4 . 1 . . . . 30 T CA . 16506 1 95 . 1 1 30 30 THR CB C 13 69.300 0.4 . 1 . . . . 30 T CB . 16506 1 96 . 1 1 30 30 THR N N 15 109.700 0.3 . 1 . . . . 30 T N . 16506 1 97 . 1 1 31 31 LYS H H 1 8.360 0.03 . 1 . . . . 31 K H . 16506 1 98 . 1 1 31 31 LYS CA C 13 58.660 0.4 . 1 . . . . 31 K CA . 16506 1 99 . 1 1 31 31 LYS CB C 13 33.520 0.4 . 1 . . . . 31 K CB . 16506 1 100 . 1 1 31 31 LYS N N 15 121.100 0.3 . 1 . . . . 31 K N . 16506 1 101 . 1 1 32 32 ASP H H 1 8.180 0.03 . 1 . . . . 32 D H . 16506 1 102 . 1 1 32 32 ASP CA C 13 55.920 0.4 . 1 . . . . 32 D CA . 16506 1 103 . 1 1 32 32 ASP CB C 13 42.580 0.4 . 1 . . . . 32 D CB . 16506 1 104 . 1 1 32 32 ASP N N 15 113.400 0.3 . 1 . . . . 32 D N . 16506 1 105 . 1 1 33 33 LEU H H 1 7.080 0.03 . 1 . . . . 33 L H . 16506 1 106 . 1 1 33 33 LEU CA C 13 54.310 0.4 . 1 . . . . 33 L CA . 16506 1 107 . 1 1 33 33 LEU CB C 13 41.790 0.4 . 1 . . . . 33 L CB . 16506 1 108 . 1 1 33 33 LEU N N 15 114.300 0.3 . 1 . . . . 33 L N . 16506 1 109 . 1 1 34 34 GLY H H 1 7.260 0.03 . 1 . . . . 34 G H . 16506 1 110 . 1 1 34 34 GLY CA C 13 46.640 0.4 . 1 . . . . 34 G CA . 16506 1 111 . 1 1 34 34 GLY N N 15 105.500 0.3 . 1 . . . . 34 G N . 16506 1 112 . 1 1 35 35 ALA H H 1 8.270 0.03 . 1 . . . . 35 A H . 16506 1 113 . 1 1 35 35 ALA CA C 13 52.290 0.4 . 1 . . . . 35 A CA . 16506 1 114 . 1 1 35 35 ALA CB C 13 19.980 0.4 . 1 . . . . 35 A CB . 16506 1 115 . 1 1 35 35 ALA N N 15 122.200 0.3 . 1 . . . . 35 A N . 16506 1 116 . 1 1 36 36 ASP H H 1 9.290 0.03 . 1 . . . . 36 D H . 16506 1 117 . 1 1 36 36 ASP CA C 13 51.790 0.4 . 1 . . . . 36 D CA . 16506 1 118 . 1 1 36 36 ASP CB C 13 41.950 0.4 . 1 . . . . 36 D CB . 16506 1 119 . 1 1 36 36 ASP N N 15 123.300 0.3 . 1 . . . . 36 D N . 16506 1 120 . 1 1 37 37 SER H H 1 8.670 0.03 . 1 . . . . 37 S H . 16506 1 121 . 1 1 37 37 SER CA C 13 60.980 0.4 . 1 . . . . 37 S CA . 16506 1 122 . 1 1 37 37 SER CB C 13 65.610 0.4 . 1 . . . . 37 S CB . 16506 1 123 . 1 1 37 37 SER N N 15 112.500 0.3 . 1 . . . . 37 S N . 16506 1 124 . 1 1 38 38 LEU H H 1 7.870 0.03 . 1 . . . . 38 L H . 16506 1 125 . 1 1 38 38 LEU N N 15 123.600 0.3 . 1 . . . . 38 L N . 16506 1 126 . 1 1 40 40 LEU CA C 13 58.190 0.4 . 1 . . . . 40 L CA . 16506 1 127 . 1 1 41 41 VAL H H 1 7.397 0.03 . 1 . . . . 41 V H . 16506 1 128 . 1 1 41 41 VAL CA C 13 66.790 0.4 . 1 . . . . 41 V CA . 16506 1 129 . 1 1 41 41 VAL CB C 13 31.940 0.4 . 1 . . . . 41 V CB . 16506 1 130 . 1 1 41 41 VAL N N 15 118.590 0.3 . 1 . . . . 41 V N . 16506 1 131 . 1 1 42 42 GLU H H 1 7.760 0.03 . 1 . . . . 42 E H . 16506 1 132 . 1 1 42 42 GLU CA C 13 59.440 0.4 . 1 . . . . 42 E CA . 16506 1 133 . 1 1 42 42 GLU CB C 13 29.160 0.4 . 1 . . . . 42 E CB . 16506 1 134 . 1 1 42 42 GLU N N 15 118.500 0.3 . 1 . . . . 42 E N . 16506 1 135 . 1 1 43 43 LEU H H 1 8.600 0.03 . 1 . . . . 43 L H . 16506 1 136 . 1 1 43 43 LEU CA C 13 58.210 0.4 . 1 . . . . 43 L CA . 16506 1 137 . 1 1 43 43 LEU CB C 13 42.020 0.4 . 1 . . . . 43 L CB . 16506 1 138 . 1 1 43 43 LEU N N 15 122.400 0.3 . 1 . . . . 43 L N . 16506 1 139 . 1 1 44 44 ILE H H 1 8.290 0.03 . 1 . . . . 44 I H . 16506 1 140 . 1 1 44 44 ILE CA C 13 64.830 0.4 . 1 . . . . 44 I CA . 16506 1 141 . 1 1 44 44 ILE N N 15 119.800 0.3 . 1 . . . . 44 I N . 16506 1 142 . 1 1 45 45 MET H H 1 7.753 0.03 . 1 . . . . 45 M H . 16506 1 143 . 1 1 45 45 MET CA C 13 59.290 0.4 . 1 . . . . 45 M CA . 16506 1 144 . 1 1 45 45 MET CB C 13 33.020 0.4 . 1 . . . . 45 M CB . 16506 1 145 . 1 1 45 45 MET N N 15 117.605 0.3 . 1 . . . . 45 M N . 16506 1 146 . 1 1 46 46 ALA H H 1 7.970 0.03 . 1 . . . . 46 A H . 16506 1 147 . 1 1 46 46 ALA CA C 13 55.120 0.4 . 1 . . . . 46 A CA . 16506 1 148 . 1 1 46 46 ALA CB C 13 18.650 0.4 . 1 . . . . 46 A CB . 16506 1 149 . 1 1 46 46 ALA N N 15 121.900 0.3 . 1 . . . . 46 A N . 16506 1 150 . 1 1 47 47 LEU H H 1 8.520 0.03 . 1 . . . . 47 L H . 16506 1 151 . 1 1 47 47 LEU CA C 13 58.110 0.4 . 1 . . . . 47 L CA . 16506 1 152 . 1 1 47 47 LEU CB C 13 41.960 0.4 . 1 . . . . 47 L CB . 16506 1 153 . 1 1 47 47 LEU N N 15 119.800 0.3 . 1 . . . . 47 L N . 16506 1 154 . 1 1 48 48 GLU H H 1 8.540 0.03 . 1 . . . . 48 E H . 16506 1 155 . 1 1 48 48 GLU CA C 13 60.070 0.4 . 1 . . . . 48 E CA . 16506 1 156 . 1 1 48 48 GLU CB C 13 30.270 0.4 . 1 . . . . 48 E CB . 16506 1 157 . 1 1 48 48 GLU N N 15 118.900 0.3 . 1 . . . . 48 E N . 16506 1 158 . 1 1 49 49 GLU H H 1 7.860 0.03 . 1 . . . . 49 E H . 16506 1 159 . 1 1 49 49 GLU CA C 13 58.660 0.4 . 1 . . . . 49 E CA . 16506 1 160 . 1 1 49 49 GLU CB C 13 30.150 0.4 . 1 . . . . 49 E CB . 16506 1 161 . 1 1 49 49 GLU N N 15 117.000 0.3 . 1 . . . . 49 E N . 16506 1 162 . 1 1 50 50 LYS H H 1 8.010 0.03 . 1 . . . . 50 K H . 16506 1 163 . 1 1 50 50 LYS CA C 13 57.580 0.4 . 1 . . . . 50 K CA . 16506 1 164 . 1 1 50 50 LYS CB C 13 32.260 0.4 . 1 . . . . 50 K CB . 16506 1 165 . 1 1 50 50 LYS N N 15 117.600 0.3 . 1 . . . . 50 K N . 16506 1 166 . 1 1 51 51 PHE H H 1 8.070 0.03 . 1 . . . . 51 F H . 16506 1 167 . 1 1 51 51 PHE CA C 13 58.050 0.4 . 1 . . . . 51 F CA . 16506 1 168 . 1 1 51 51 PHE CB C 13 39.460 0.4 . 1 . . . . 51 F CB . 16506 1 169 . 1 1 51 51 PHE N N 15 112.200 0.3 . 1 . . . . 51 F N . 16506 1 170 . 1 1 52 52 ASN H H 1 7.900 0.03 . 1 . . . . 52 N H . 16506 1 171 . 1 1 52 52 ASN CA C 13 54.530 0.4 . 1 . . . . 52 N CA . 16506 1 172 . 1 1 52 52 ASN CB C 13 37.010 0.4 . 1 . . . . 52 N CB . 16506 1 173 . 1 1 52 52 ASN N N 15 118.100 0.3 . 1 . . . . 52 N N . 16506 1 174 . 1 1 53 53 VAL H H 1 7.604 0.03 . 1 . . . . 53 V H . 16506 1 175 . 1 1 53 53 VAL CA C 13 59.000 0.4 . 1 . . . . 53 V CA . 16506 1 176 . 1 1 53 53 VAL CB C 13 35.690 0.4 . 1 . . . . 53 V CB . 16506 1 177 . 1 1 53 53 VAL N N 15 109.828 0.3 . 1 . . . . 53 V N . 16506 1 178 . 1 1 54 54 THR H H 1 8.430 0.03 . 1 . . . . 54 T H . 16506 1 179 . 1 1 54 54 THR CA C 13 61.320 0.4 . 1 . . . . 54 T CA . 16506 1 180 . 1 1 54 54 THR CB C 13 70.380 0.4 . 1 . . . . 54 T CB . 16506 1 181 . 1 1 54 54 THR N N 15 116.900 0.3 . 1 . . . . 54 T N . 16506 1 182 . 1 1 55 55 ILE H H 1 9.770 0.03 . 1 . . . . 55 I H . 16506 1 183 . 1 1 55 55 ILE CA C 13 60.940 0.4 . 1 . . . . 55 I CA . 16506 1 184 . 1 1 55 55 ILE CB C 13 38.160 0.4 . 1 . . . . 55 I CB . 16506 1 185 . 1 1 55 55 ILE N N 15 129.600 0.3 . 1 . . . . 55 I N . 16506 1 186 . 1 1 56 56 SER H H 1 8.927 0.03 . 1 . . . . 56 S H . 16506 1 187 . 1 1 56 56 SER CA C 13 57.580 0.4 . 1 . . . . 56 S CA . 16506 1 188 . 1 1 56 56 SER CB C 13 64.770 0.4 . 1 . . . . 56 S CB . 16506 1 189 . 1 1 56 56 SER N N 15 124.400 0.3 . 1 . . . . 56 S N . 16506 1 190 . 1 1 57 57 ASP H H 1 8.830 0.03 . 1 . . . . 57 D H . 16506 1 191 . 1 1 57 57 ASP CA C 13 57.740 0.4 . 1 . . . . 57 D CA . 16506 1 192 . 1 1 57 57 ASP CB C 13 39.580 0.4 . 1 . . . . 57 D CB . 16506 1 193 . 1 1 57 57 ASP N N 15 121.600 0.3 . 1 . . . . 57 D N . 16506 1 194 . 1 1 58 58 GLN H H 1 8.130 0.03 . 1 . . . . 58 Q H . 16506 1 195 . 1 1 58 58 GLN CA C 13 58.670 0.4 . 1 . . . . 58 Q CA . 16506 1 196 . 1 1 58 58 GLN CB C 13 28.500 0.4 . 1 . . . . 58 Q CB . 16506 1 197 . 1 1 58 58 GLN N N 15 116.300 0.3 . 1 . . . . 58 Q N . 16506 1 198 . 1 1 59 59 ASP H H 1 7.690 0.03 . 1 . . . . 59 D H . 16506 1 199 . 1 1 59 59 ASP CA C 13 56.790 0.4 . 1 . . . . 59 D CA . 16506 1 200 . 1 1 59 59 ASP CB C 13 40.460 0.4 . 1 . . . . 59 D CB . 16506 1 201 . 1 1 59 59 ASP N N 15 120.400 0.3 . 1 . . . . 59 D N . 16506 1 202 . 1 1 60 60 ALA H H 1 8.490 0.03 . 1 . . . . 60 A H . 16506 1 203 . 1 1 60 60 ALA CA C 13 55.210 0.4 . 1 . . . . 60 A CA . 16506 1 204 . 1 1 60 60 ALA CB C 13 18.180 0.4 . 1 . . . . 60 A CB . 16506 1 205 . 1 1 60 60 ALA N N 15 122.600 0.3 . 1 . . . . 60 A N . 16506 1 206 . 1 1 61 61 LEU H H 1 7.120 0.03 . 1 . . . . 61 L H . 16506 1 207 . 1 1 61 61 LEU CA C 13 56.480 0.4 . 1 . . . . 61 L CA . 16506 1 208 . 1 1 61 61 LEU CB C 13 42.400 0.4 . 1 . . . . 61 L CB . 16506 1 209 . 1 1 61 61 LEU N N 15 114.400 0.3 . 1 . . . . 61 L N . 16506 1 210 . 1 1 62 62 LYS H H 1 7.280 0.03 . 1 . . . . 62 K H . 16506 1 211 . 1 1 62 62 LYS CA C 13 55.550 0.4 . 1 . . . . 62 K CA . 16506 1 212 . 1 1 62 62 LYS CB C 13 32.760 0.4 . 1 . . . . 62 K CB . 16506 1 213 . 1 1 62 62 LYS N N 15 115.400 0.3 . 1 . . . . 62 K N . 16506 1 214 . 1 1 63 63 ILE H H 1 7.320 0.03 . 1 . . . . 63 I H . 16506 1 215 . 1 1 63 63 ILE CA C 13 61.190 0.4 . 1 . . . . 63 I CA . 16506 1 216 . 1 1 63 63 ILE CB C 13 36.950 0.4 . 1 . . . . 63 I CB . 16506 1 217 . 1 1 63 63 ILE N N 15 121.600 0.3 . 1 . . . . 63 I N . 16506 1 218 . 1 1 64 64 ASN H H 1 9.120 0.03 . 1 . . . . 64 N H . 16506 1 219 . 1 1 64 64 ASN CA C 13 54.910 0.4 . 1 . . . . 64 N CA . 16506 1 220 . 1 1 64 64 ASN CB C 13 41.950 0.4 . 1 . . . . 64 N CB . 16506 1 221 . 1 1 64 64 ASN N N 15 123.500 0.3 . 1 . . . . 64 N N . 16506 1 222 . 1 1 65 65 THR H H 1 8.390 0.03 . 1 . . . . 65 T H . 16506 1 223 . 1 1 65 65 THR CA C 13 58.490 0.4 . 1 . . . . 65 T CA . 16506 1 224 . 1 1 65 65 THR CB C 13 74.060 0.4 . 1 . . . . 65 T CB . 16506 1 225 . 1 1 65 65 THR N N 15 110.300 0.3 . 1 . . . . 65 T N . 16506 1 226 . 1 1 66 66 VAL H H 1 7.740 0.03 . 1 . . . . 66 V H . 16506 1 227 . 1 1 66 66 VAL CA C 13 67.600 0.4 . 1 . . . . 66 V CA . 16506 1 228 . 1 1 66 66 VAL N N 15 120.700 0.3 . 1 . . . . 66 V N . 16506 1 229 . 1 1 67 67 GLN H H 1 8.270 0.03 . 1 . . . . 67 Q H . 16506 1 230 . 1 1 67 67 GLN CA C 13 58.810 0.4 . 1 . . . . 67 Q CA . 16506 1 231 . 1 1 67 67 GLN CB C 13 28.420 0.4 . 1 . . . . 67 Q CB . 16506 1 232 . 1 1 67 67 GLN N N 15 119.200 0.3 . 1 . . . . 67 Q N . 16506 1 233 . 1 1 68 68 ASP H H 1 7.850 0.03 . 1 . . . . 68 D H . 16506 1 234 . 1 1 68 68 ASP CA C 13 57.570 0.4 . 1 . . . . 68 D CA . 16506 1 235 . 1 1 68 68 ASP CB C 13 42.260 0.4 . 1 . . . . 68 D CB . 16506 1 236 . 1 1 68 68 ASP N N 15 118.100 0.3 . 1 . . . . 68 D N . 16506 1 237 . 1 1 69 69 ALA H H 1 7.910 0.03 . 1 . . . . 69 A H . 16506 1 238 . 1 1 69 69 ALA CA C 13 55.510 0.4 . 1 . . . . 69 A CA . 16506 1 239 . 1 1 69 69 ALA CB C 13 17.410 0.4 . 1 . . . . 69 A CB . 16506 1 240 . 1 1 69 69 ALA N N 15 122.500 0.3 . 1 . . . . 69 A N . 16506 1 241 . 1 1 70 70 ILE H H 1 8.360 0.03 . 1 . . . . 70 I H . 16506 1 242 . 1 1 70 70 ILE CA C 13 65.880 0.4 . 1 . . . . 70 I CA . 16506 1 243 . 1 1 70 70 ILE CB C 13 37.850 0.4 . 1 . . . . 70 I CB . 16506 1 244 . 1 1 70 70 ILE N N 15 118.700 0.3 . 1 . . . . 70 I N . 16506 1 245 . 1 1 71 71 ASP H H 1 8.820 0.03 . 1 . . . . 71 D H . 16506 1 246 . 1 1 71 71 ASP CA C 13 57.570 0.4 . 1 . . . . 71 D CA . 16506 1 247 . 1 1 71 71 ASP CB C 13 40.380 0.4 . 1 . . . . 71 D CB . 16506 1 248 . 1 1 71 71 ASP N N 15 119.200 0.3 . 1 . . . . 71 D N . 16506 1 249 . 1 1 72 72 TYR H H 1 7.880 0.03 . 1 . . . . 72 Y H . 16506 1 250 . 1 1 72 72 TYR CA C 13 62.570 0.4 . 1 . . . . 72 Y CA . 16506 1 251 . 1 1 72 72 TYR CB C 13 38.650 0.4 . 1 . . . . 72 Y CB . 16506 1 252 . 1 1 72 72 TYR N N 15 119.500 0.3 . 1 . . . . 72 Y N . 16506 1 253 . 1 1 73 73 ILE H H 1 8.240 0.03 . 1 . . . . 73 I H . 16506 1 254 . 1 1 73 73 ILE CA C 13 64.450 0.4 . 1 . . . . 73 I CA . 16506 1 255 . 1 1 73 73 ILE CB C 13 37.400 0.4 . 1 . . . . 73 I CB . 16506 1 256 . 1 1 73 73 ILE N N 15 120.600 0.3 . 1 . . . . 73 I N . 16506 1 257 . 1 1 74 74 GLU H H 1 8.660 0.03 . 1 . . . . 74 E H . 16506 1 258 . 1 1 74 74 GLU CA C 13 58.790 0.4 . 1 . . . . 74 E CA . 16506 1 259 . 1 1 74 74 GLU CB C 13 29.360 0.4 . 1 . . . . 74 E CB . 16506 1 260 . 1 1 74 74 GLU N N 15 117.900 0.3 . 1 . . . . 74 E N . 16506 1 261 . 1 1 75 75 LYS H H 1 7.660 0.03 . 1 . . . . 75 K H . 16506 1 262 . 1 1 75 75 LYS CA C 13 58.070 0.4 . 1 . . . . 75 K CA . 16506 1 263 . 1 1 75 75 LYS CB C 13 32.730 0.4 . 1 . . . . 75 K CB . 16506 1 264 . 1 1 75 75 LYS N N 15 117.200 0.3 . 1 . . . . 75 K N . 16506 1 265 . 1 1 76 76 ASN H H 1 7.570 0.03 . 1 . . . . 76 N H . 16506 1 266 . 1 1 76 76 ASN CA C 13 54.770 0.4 . 1 . . . . 76 N CA . 16506 1 267 . 1 1 76 76 ASN CB C 13 39.950 0.4 . 1 . . . . 76 N CB . 16506 1 268 . 1 1 76 76 ASN N N 15 116.100 0.3 . 1 . . . . 76 N N . 16506 1 269 . 1 1 77 77 ASN H H 1 8.020 0.03 . 1 . . . . 77 N H . 16506 1 270 . 1 1 77 77 ASN CA C 13 53.650 0.4 . 1 . . . . 77 N CA . 16506 1 271 . 1 1 77 77 ASN CB C 13 38.910 0.4 . 1 . . . . 77 N CB . 16506 1 272 . 1 1 77 77 ASN N N 15 119.200 0.3 . 1 . . . . 77 N N . 16506 1 273 . 1 1 78 78 LYS H H 1 8.160 0.03 . 1 . . . . 78 K H . 16506 1 274 . 1 1 78 78 LYS CA C 13 56.260 0.4 . 1 . . . . 78 K CA . 16506 1 275 . 1 1 78 78 LYS CB C 13 32.900 0.4 . 1 . . . . 78 K CB . 16506 1 276 . 1 1 78 78 LYS N N 15 122.400 0.3 . 1 . . . . 78 K N . 16506 1 277 . 1 1 79 79 GLN H H 1 8.020 0.03 . 1 . . . . 79 Q H . 16506 1 278 . 1 1 79 79 GLN N N 15 126.600 0.3 . 1 . . . . 79 Q N . 16506 1 stop_ save_