data_16533 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16533 _Entry.Title ; Back bone chemical shift assignments of the hexadecanoyl-ACP of P. falciparum fatty acid synthesis pathway ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-09-30 _Entry.Accession_date 2009-09-30 _Entry.Last_release_date 2015-10-27 _Entry.Original_release_date 2015-10-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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 Kumar' Upadhyay . . . 16533 2 Ashish Misra . . . 16533 3 Richa Srivastava . . . 16533 4 Namita Surolia . . . 16533 5 Avadhesha Surolia . . . 16533 6 Monica Sundd . . . 16533 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' . 16533 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16533 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 69 16533 '1H chemical shifts' 69 16533 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 3 . . 2010-06-03 2009-09-30 update BMRB 'edit assembly name' 16533 2 . . 2010-05-20 2009-09-30 update BMRB 'complete entry citation' 16533 1 . . 2010-03-01 2009-09-30 original author 'original release' 16533 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16506 butyryl-ACP 16533 BMRB 16529 octanoyl-ACP 16533 BMRB 16530 decanoyl-ACP 16533 BMRB 16531 dodecanoyl-ACP 16533 BMRB 16532 tetradecanoyl-ACP 16533 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16533 _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 . . . 16533 1 2 Ashish Misra . . . 16533 1 3 Namita Surolia . . . 16533 1 4 Avadhesha Surolia . . . 16533 1 5 Monica Sundd . . . 16533 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 16533 1 'acyl carrier protein' 16533 1 'acyl intermediates' 16533 1 'fatty acid biosyntheis' 16533 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16533 _Assembly.ID 1 _Assembly.Name hexadecanoyl-ACP _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 acyl_carrier_protein 1 $acyl_carrier_protein A . yes native no no . . . 16533 1 2 ligand 2 $PNS-x B . no native no no . . . 16533 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 1 SER 37 37 HG . 37 S HG 16533 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_acyl_carrier_protein _Entity.Sf_category entity _Entity.Sf_framecode acyl_carrier_protein _Entity.Entry_ID 16533 _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 PNS-x _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 2015-11-18 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 yes SWS O77077 . "Acyl carrier protein" . . . . . . . . . . . . . . 16533 1 2 no BMRB 16506 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 4.78e-45 . . . . 16533 1 3 no BMRB 16529 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 4.78e-45 . . . . 16533 1 4 no BMRB 16530 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 4.78e-45 . . . . 16533 1 5 no BMRB 16531 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 4.78e-45 . . . . 16533 1 6 no BMRB 16532 . acyl_carrier_protein . . . . . 100.00 79 100.00 100.00 4.78e-45 . . . . 16533 1 7 no BMRB 16661 . TP-ACP . . . . . 100.00 121 100.00 100.00 1.07e-44 . . . . 16533 1 8 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 . . . . 16533 1 9 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 . . . . 16533 1 10 no PDB 3GZL . "Crystal Structure Of Holo Pfacp Disulfide-Linked Dimer" . . . . . 100.00 81 100.00 100.00 3.65e-45 . . . . 16533 1 11 no PDB 3GZM . "Crystal Structure Of Holo Pfacp Reduced Monomer" . . . . . 100.00 81 100.00 100.00 3.65e-45 . . . . 16533 1 12 no EMBL CDO62314 . "acyl carrier protein [Plasmodium reichenowi]" . . . . . 100.00 137 100.00 100.00 1.96e-44 . . . . 16533 1 13 no GB AAC63959 . "acyl carrier protein precursor [Plasmodium falciparum]" . . . . . 100.00 137 100.00 100.00 1.86e-44 . . . . 16533 1 14 no GB AAC71866 . "apicoplast ACP [Plasmodium falciparum 3D7]" . . . . . 100.00 137 100.00 100.00 1.86e-44 . . . . 16533 1 15 no GB ETW20884 . "acyl carrier protein [Plasmodium falciparum Vietnam Oak-Knoll (FVO)]" . . . . . 100.00 128 100.00 100.00 1.11e-44 . . . . 16533 1 16 no GB ETW27965 . "acyl carrier protein [Plasmodium falciparum FCH/4]" . . . . . 100.00 295 100.00 100.00 4.43e-43 . . . . 16533 1 17 no GB ETW39040 . "acyl carrier protein [Plasmodium falciparum Tanzania (2000708)]" . . . . . 100.00 137 100.00 100.00 1.84e-44 . . . . 16533 1 18 no REF XP_001349595 . "apicoplast ACP [Plasmodium falciparum 3D7]" . . . . . 100.00 137 100.00 100.00 1.86e-44 . . . . 16533 1 19 no REF XP_012760964 . "acyl carrier protein [Plasmodium reichenowi]" . . . . . 100.00 137 100.00 100.00 1.96e-44 . . . . 16533 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' 16533 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 . 16533 1 2 . LYS . 16533 1 3 . SER . 16533 1 4 . THR . 16533 1 5 . PHE . 16533 1 6 . ASP . 16533 1 7 . ASP . 16533 1 8 . ILE . 16533 1 9 . LYS . 16533 1 10 . LYS . 16533 1 11 . ILE . 16533 1 12 . ILE . 16533 1 13 . SER . 16533 1 14 . LYS . 16533 1 15 . GLN . 16533 1 16 . LEU . 16533 1 17 . SER . 16533 1 18 . VAL . 16533 1 19 . GLU . 16533 1 20 . GLU . 16533 1 21 . ASP . 16533 1 22 . LYS . 16533 1 23 . ILE . 16533 1 24 . GLN . 16533 1 25 . MET . 16533 1 26 . ASN . 16533 1 27 . SER . 16533 1 28 . ASN . 16533 1 29 . PHE . 16533 1 30 . THR . 16533 1 31 . LYS . 16533 1 32 . ASP . 16533 1 33 . LEU . 16533 1 34 . GLY . 16533 1 35 . ALA . 16533 1 36 . ASP . 16533 1 37 . SER . 16533 1 38 . LEU . 16533 1 39 . ASP . 16533 1 40 . LEU . 16533 1 41 . VAL . 16533 1 42 . GLU . 16533 1 43 . LEU . 16533 1 44 . ILE . 16533 1 45 . MET . 16533 1 46 . ALA . 16533 1 47 . LEU . 16533 1 48 . GLU . 16533 1 49 . GLU . 16533 1 50 . LYS . 16533 1 51 . PHE . 16533 1 52 . ASN . 16533 1 53 . VAL . 16533 1 54 . THR . 16533 1 55 . ILE . 16533 1 56 . SER . 16533 1 57 . ASP . 16533 1 58 . GLN . 16533 1 59 . ASP . 16533 1 60 . ALA . 16533 1 61 . LEU . 16533 1 62 . LYS . 16533 1 63 . ILE . 16533 1 64 . ASN . 16533 1 65 . THR . 16533 1 66 . VAL . 16533 1 67 . GLN . 16533 1 68 . ASP . 16533 1 69 . ALA . 16533 1 70 . ILE . 16533 1 71 . ASP . 16533 1 72 . TYR . 16533 1 73 . ILE . 16533 1 74 . GLU . 16533 1 75 . LYS . 16533 1 76 . ASN . 16533 1 77 . ASN . 16533 1 78 . LYS . 16533 1 79 . GLN . 16533 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 16533 1 . LYS 2 2 16533 1 . SER 3 3 16533 1 . THR 4 4 16533 1 . PHE 5 5 16533 1 . ASP 6 6 16533 1 . ASP 7 7 16533 1 . ILE 8 8 16533 1 . LYS 9 9 16533 1 . LYS 10 10 16533 1 . ILE 11 11 16533 1 . ILE 12 12 16533 1 . SER 13 13 16533 1 . LYS 14 14 16533 1 . GLN 15 15 16533 1 . LEU 16 16 16533 1 . SER 17 17 16533 1 . VAL 18 18 16533 1 . GLU 19 19 16533 1 . GLU 20 20 16533 1 . ASP 21 21 16533 1 . LYS 22 22 16533 1 . ILE 23 23 16533 1 . GLN 24 24 16533 1 . MET 25 25 16533 1 . ASN 26 26 16533 1 . SER 27 27 16533 1 . ASN 28 28 16533 1 . PHE 29 29 16533 1 . THR 30 30 16533 1 . LYS 31 31 16533 1 . ASP 32 32 16533 1 . LEU 33 33 16533 1 . GLY 34 34 16533 1 . ALA 35 35 16533 1 . ASP 36 36 16533 1 . SER 37 37 16533 1 . LEU 38 38 16533 1 . ASP 39 39 16533 1 . LEU 40 40 16533 1 . VAL 41 41 16533 1 . GLU 42 42 16533 1 . LEU 43 43 16533 1 . ILE 44 44 16533 1 . MET 45 45 16533 1 . ALA 46 46 16533 1 . LEU 47 47 16533 1 . GLU 48 48 16533 1 . GLU 49 49 16533 1 . LYS 50 50 16533 1 . PHE 51 51 16533 1 . ASN 52 52 16533 1 . VAL 53 53 16533 1 . THR 54 54 16533 1 . ILE 55 55 16533 1 . SER 56 56 16533 1 . ASP 57 57 16533 1 . GLN 58 58 16533 1 . ASP 59 59 16533 1 . ALA 60 60 16533 1 . LEU 61 61 16533 1 . LYS 62 62 16533 1 . ILE 63 63 16533 1 . ASN 64 64 16533 1 . THR 65 65 16533 1 . VAL 66 66 16533 1 . GLN 67 67 16533 1 . ASP 68 68 16533 1 . ALA 69 69 16533 1 . ILE 70 70 16533 1 . ASP 71 71 16533 1 . TYR 72 72 16533 1 . ILE 73 73 16533 1 . GLU 74 74 16533 1 . LYS 75 75 16533 1 . ASN 76 76 16533 1 . ASN 77 77 16533 1 . LYS 78 78 16533 1 . GLN 79 79 16533 1 stop_ save_ save_PNS-x _Entity.Sf_category entity _Entity.Sf_framecode PNS-x _Entity.Entry_ID 16533 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name phosphopantetheine_attached_to_the_acyl_chain_by_a_thioester_bond _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-x _Entity.Nonpolymer_comp_label $chem_comp_PNS-x _Entity.Number_of_monomers 1 _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-x . 16533 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 16533 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $acyl_carrier_protein . 5833 organism . 'Plasmodium falciparum' 'Malaria Parasite P. falciparum' . . Eukaryota . Plasmodium falciparum . . . . . . . . . . . . . 16533 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 16533 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $acyl_carrier_protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Bl21(DE3) . . . . . pet . . . 16533 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS-x _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS-x _Chem_comp.Entry_ID 16533 _Chem_comp.ID PNS-x _Chem_comp.Provenance . _Chem_comp.Name 'phosphopantetheine attached to the acyl chain by a thioester bond' _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_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 . . . . . . 1 . 16533 PNS-x stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16533 _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 '[U-13C; U-15N]' . . 1 $acyl_carrier_protein . . 1 . . mM . . . . 16533 1 2 DTT 'natural abundance' . . . . . . 2.0 . . mM . . . . 16533 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16533 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16533 1 5 'sodium azide' 'natural abundance' . . . . . . 0.5 . . % . . . . 16533 1 6 D2O 'natural abundance' . . . . . . 90 . . % . . . . 16533 1 7 H2O 'natural abundance' . . . . . . 10 . . % . . . . 16533 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 16533 _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 16533 1 temperature 300 . K 16533 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16533 _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/ 16533 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16533 1 'peak picking' 16533 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16533 _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' . . 16533 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16533 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 16533 _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 16533 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 'NMR spectrometer equipped with Triple resonance, Z pulsed field gradient probe.' . . 16533 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 16533 _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 . . . . . . . . . . . . . . . . 16533 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16533 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16533 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16533 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16533 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16533 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 16533 _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 . . . . . . . . . 16533 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 16533 1 N 15 DSS nitrogen . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 16533 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 16533 _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' . . . 16533 1 2 '3D 1H-15N TOCSY' . . . 16533 1 3 '3D CBCA(CO)NH' . . . 16533 1 4 '3D HNCACB' . . . 16533 1 5 '3D C(CO)NH' . . . 16533 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 7 7 ASP H H 1 8.100 0.03 . 1 . . . . 7 D H . 16533 1 2 . 1 1 7 7 ASP N N 15 119.000 0.3 . 1 . . . . 7 D N . 16533 1 3 . 1 1 8 8 ILE H H 1 8.750 0.03 . 1 . . . . 8 I H . 16533 1 4 . 1 1 8 8 ILE N N 15 120.300 0.3 . 1 . . . . 8 I N . 16533 1 5 . 1 1 9 9 LYS H H 1 8.550 0.03 . 1 . . . . 9 K H . 16533 1 6 . 1 1 9 9 LYS N N 15 121.600 0.3 . 1 . . . . 9 K N . 16533 1 7 . 1 1 10 10 LYS H H 1 7.500 0.03 . 1 . . . . 10 K H . 16533 1 8 . 1 1 10 10 LYS N N 15 118.000 0.3 . 1 . . . . 10 K N . 16533 1 9 . 1 1 11 11 ILE H H 1 7.360 0.03 . 1 . . . . 11 I H . 16533 1 10 . 1 1 11 11 ILE N N 15 119.500 0.3 . 1 . . . . 11 I N . 16533 1 11 . 1 1 12 12 ILE H H 1 8.550 0.03 . 1 . . . . 12 I H . 16533 1 12 . 1 1 12 12 ILE N N 15 119.500 0.3 . 1 . . . . 12 I N . 16533 1 13 . 1 1 13 13 SER H H 1 8.360 0.03 . 1 . . . . 13 S H . 16533 1 14 . 1 1 13 13 SER N N 15 113.200 0.3 . 1 . . . . 13 S N . 16533 1 15 . 1 1 14 14 LYS H H 1 7.620 0.03 . 1 . . . . 14 K H . 16533 1 16 . 1 1 14 14 LYS N N 15 118.500 0.3 . 1 . . . . 14 K N . 16533 1 17 . 1 1 15 15 GLN H H 1 8.250 0.03 . 1 . . . . 15 Q H . 16533 1 18 . 1 1 15 15 GLN N N 15 117.200 0.3 . 1 . . . . 15 Q N . 16533 1 19 . 1 1 16 16 LEU H H 1 8.340 0.03 . 1 . . . . 16 L H . 16533 1 20 . 1 1 16 16 LEU N N 15 113.000 0.3 . 1 . . . . 16 L N . 16533 1 21 . 1 1 17 17 SER H H 1 7.760 0.03 . 1 . . . . 17 S H . 16533 1 22 . 1 1 17 17 SER N N 15 114.000 0.3 . 1 . . . . 17 S N . 16533 1 23 . 1 1 18 18 VAL H H 1 7.430 0.03 . 1 . . . . 18 V H . 16533 1 24 . 1 1 18 18 VAL N N 15 115.500 0.3 . 1 . . . . 18 V N . 16533 1 25 . 1 1 19 19 GLU H H 1 8.830 0.03 . 1 . . . . 19 E H . 16533 1 26 . 1 1 19 19 GLU N N 15 126.400 0.3 . 1 . . . . 19 E N . 16533 1 27 . 1 1 20 20 GLU H H 1 8.830 0.03 . 1 . . . . 20 E H . 16533 1 28 . 1 1 20 20 GLU N N 15 122.900 0.3 . 1 . . . . 20 E N . 16533 1 29 . 1 1 21 21 ASP H H 1 8.400 0.03 . 1 . . . . 21 D H . 16533 1 30 . 1 1 21 21 ASP N N 15 114.200 0.3 . 1 . . . . 21 D N . 16533 1 31 . 1 1 22 22 LYS H H 1 7.690 0.03 . 1 . . . . 22 K H . 16533 1 32 . 1 1 22 22 LYS N N 15 117.200 0.3 . 1 . . . . 22 K N . 16533 1 33 . 1 1 23 23 ILE H H 1 7.420 0.03 . 1 . . . . 23 I H . 16533 1 34 . 1 1 23 23 ILE N N 15 119.700 0.3 . 1 . . . . 23 I N . 16533 1 35 . 1 1 24 24 GLN H H 1 8.830 0.03 . 1 . . . . 24 Q H . 16533 1 36 . 1 1 24 24 GLN N N 15 125.000 0.3 . 1 . . . . 24 Q N . 16533 1 37 . 1 1 25 25 MET H H 1 8.860 0.03 . 1 . . . . 25 M H . 16533 1 38 . 1 1 25 25 MET N N 15 120.100 0.3 . 1 . . . . 25 M N . 16533 1 39 . 1 1 26 26 ASN H H 1 7.780 0.03 . 1 . . . . 26 N H . 16533 1 40 . 1 1 26 26 ASN N N 15 109.700 0.3 . 1 . . . . 26 N N . 16533 1 41 . 1 1 27 27 SER H H 1 7.690 0.03 . 1 . . . . 27 S H . 16533 1 42 . 1 1 27 27 SER N N 15 117.200 0.3 . 1 . . . . 27 S N . 16533 1 43 . 1 1 28 28 ASN H H 1 10.310 0.03 . 1 . . . . 28 N H . 16533 1 44 . 1 1 28 28 ASN N N 15 125.600 0.3 . 1 . . . . 28 N N . 16533 1 45 . 1 1 29 29 PHE H H 1 7.850 0.03 . 1 . . . . 29 F H . 16533 1 46 . 1 1 29 29 PHE N N 15 124.600 0.3 . 1 . . . . 29 F N . 16533 1 47 . 1 1 30 30 THR H H 1 8.490 0.03 . 1 . . . . 30 T H . 16533 1 48 . 1 1 30 30 THR N N 15 108.400 0.3 . 1 . . . . 30 T N . 16533 1 49 . 1 1 31 31 LYS H H 1 8.230 0.03 . 1 . . . . 31 K H . 16533 1 50 . 1 1 31 31 LYS N N 15 121.000 0.3 . 1 . . . . 31 K N . 16533 1 51 . 1 1 32 32 ASP H H 1 8.110 0.03 . 1 . . . . 32 D H . 16533 1 52 . 1 1 32 32 ASP N N 15 113.800 0.3 . 1 . . . . 32 D N . 16533 1 53 . 1 1 33 33 LEU H H 1 7.260 0.03 . 1 . . . . 33 L H . 16533 1 54 . 1 1 33 33 LEU N N 15 114.600 0.3 . 1 . . . . 33 L N . 16533 1 55 . 1 1 34 34 GLY H H 1 7.290 0.03 . 1 . . . . 34 G H . 16533 1 56 . 1 1 34 34 GLY N N 15 105.700 0.3 . 1 . . . . 34 G N . 16533 1 57 . 1 1 35 35 ALA H H 1 8.100 0.03 . 1 . . . . 35 A H . 16533 1 58 . 1 1 35 35 ALA N N 15 121.600 0.3 . 1 . . . . 35 A N . 16533 1 59 . 1 1 36 36 ASP H H 1 9.390 0.03 . 1 . . . . 36 D H . 16533 1 60 . 1 1 36 36 ASP N N 15 123.600 0.3 . 1 . . . . 36 D N . 16533 1 61 . 1 1 37 37 SER H H 1 8.800 0.03 . 1 . . . . 37 S H . 16533 1 62 . 1 1 37 37 SER N N 15 113.900 0.3 . 1 . . . . 37 S N . 16533 1 63 . 1 1 38 38 LEU H H 1 7.990 0.03 . 1 . . . . 38 L H . 16533 1 64 . 1 1 38 38 LEU N N 15 123.300 0.3 . 1 . . . . 38 L N . 16533 1 65 . 1 1 41 41 VAL H H 1 7.510 0.03 . 1 . . . . 41 V H . 16533 1 66 . 1 1 41 41 VAL N N 15 118.400 0.3 . 1 . . . . 41 V N . 16533 1 67 . 1 1 42 42 GLU H H 1 7.620 0.03 . 1 . . . . 42 E H . 16533 1 68 . 1 1 42 42 GLU N N 15 118.500 0.3 . 1 . . . . 42 E N . 16533 1 69 . 1 1 43 43 LEU H H 1 8.380 0.03 . 1 . . . . 43 L H . 16533 1 70 . 1 1 43 43 LEU N N 15 121.700 0.3 . 1 . . . . 43 L N . 16533 1 71 . 1 1 44 44 ILE H H 1 8.260 0.03 . 1 . . . . 44 I H . 16533 1 72 . 1 1 44 44 ILE N N 15 119.300 0.3 . 1 . . . . 44 I N . 16533 1 73 . 1 1 45 45 MET H H 1 8.150 0.03 . 1 . . . . 45 M H . 16533 1 74 . 1 1 45 45 MET N N 15 118.500 0.3 . 1 . . . . 45 M N . 16533 1 75 . 1 1 46 46 ALA H H 1 8.000 0.03 . 1 . . . . 46 A H . 16533 1 76 . 1 1 46 46 ALA N N 15 121.600 0.3 . 1 . . . . 46 A N . 16533 1 77 . 1 1 47 47 LEU H H 1 8.520 0.03 . 1 . . . . 47 L H . 16533 1 78 . 1 1 47 47 LEU N N 15 120.100 0.3 . 1 . . . . 47 L N . 16533 1 79 . 1 1 48 48 GLU H H 1 8.590 0.03 . 1 . . . . 48 E H . 16533 1 80 . 1 1 48 48 GLU N N 15 119.700 0.3 . 1 . . . . 48 E N . 16533 1 81 . 1 1 49 49 GLU H H 1 7.870 0.03 . 1 . . . . 49 E H . 16533 1 82 . 1 1 49 49 GLU N N 15 117.600 0.3 . 1 . . . . 49 E N . 16533 1 83 . 1 1 50 50 LYS H H 1 7.870 0.03 . 1 . . . . 50 K H . 16533 1 84 . 1 1 50 50 LYS N N 15 117.600 0.3 . 1 . . . . 50 K N . 16533 1 85 . 1 1 51 51 PHE H H 1 8.040 0.03 . 1 . . . . 51 F H . 16533 1 86 . 1 1 51 51 PHE N N 15 112.400 0.3 . 1 . . . . 51 F N . 16533 1 87 . 1 1 52 52 ASN H H 1 8.060 0.03 . 1 . . . . 52 N H . 16533 1 88 . 1 1 52 52 ASN N N 15 118.100 0.3 . 1 . . . . 52 N N . 16533 1 89 . 1 1 53 53 VAL H H 1 7.520 0.03 . 1 . . . . 53 V H . 16533 1 90 . 1 1 53 53 VAL N N 15 112.700 0.3 . 1 . . . . 53 V N . 16533 1 91 . 1 1 54 54 THR H H 1 8.210 0.03 . 1 . . . . 54 T H . 16533 1 92 . 1 1 54 54 THR N N 15 114.800 0.3 . 1 . . . . 54 T N . 16533 1 93 . 1 1 56 56 SER H H 1 8.840 0.03 . 1 . . . . 56 S H . 16533 1 94 . 1 1 56 56 SER N N 15 124.100 0.3 . 1 . . . . 56 S N . 16533 1 95 . 1 1 57 57 ASP H H 1 8.850 0.03 . 1 . . . . 57 D H . 16533 1 96 . 1 1 57 57 ASP N N 15 122.600 0.3 . 1 . . . . 57 D N . 16533 1 97 . 1 1 58 58 GLN H H 1 8.150 0.03 . 1 . . . . 58 Q H . 16533 1 98 . 1 1 58 58 GLN N N 15 115.400 0.3 . 1 . . . . 58 Q N . 16533 1 99 . 1 1 59 59 ASP H H 1 7.660 0.03 . 1 . . . . 59 D H . 16533 1 100 . 1 1 59 59 ASP N N 15 119.400 0.3 . 1 . . . . 59 D N . 16533 1 101 . 1 1 60 60 ALA H H 1 8.410 0.03 . 1 . . . . 60 A H . 16533 1 102 . 1 1 60 60 ALA N N 15 124.300 0.3 . 1 . . . . 60 A N . 16533 1 103 . 1 1 61 61 LEU H H 1 7.280 0.03 . 1 . . . . 61 L H . 16533 1 104 . 1 1 61 61 LEU N N 15 113.200 0.3 . 1 . . . . 61 L N . 16533 1 105 . 1 1 62 62 LYS H H 1 7.160 0.03 . 1 . . . . 62 K H . 16533 1 106 . 1 1 62 62 LYS N N 15 115.700 0.3 . 1 . . . . 62 K N . 16533 1 107 . 1 1 63 63 ILE H H 1 7.520 0.03 . 1 . . . . 63 I H . 16533 1 108 . 1 1 63 63 ILE N N 15 121.800 0.3 . 1 . . . . 63 I N . 16533 1 109 . 1 1 64 64 ASN H H 1 9.240 0.03 . 1 . . . . 64 N H . 16533 1 110 . 1 1 64 64 ASN N N 15 124.400 0.3 . 1 . . . . 64 N N . 16533 1 111 . 1 1 65 65 THR H H 1 8.480 0.03 . 1 . . . . 65 T H . 16533 1 112 . 1 1 65 65 THR N N 15 109.600 0.3 . 1 . . . . 65 T N . 16533 1 113 . 1 1 66 66 VAL H H 1 7.760 0.03 . 1 . . . . 66 V H . 16533 1 114 . 1 1 66 66 VAL N N 15 120.900 0.3 . 1 . . . . 66 V N . 16533 1 115 . 1 1 67 67 GLN H H 1 8.620 0.03 . 1 . . . . 67 Q H . 16533 1 116 . 1 1 67 67 GLN N N 15 119.800 0.3 . 1 . . . . 67 Q N . 16533 1 117 . 1 1 68 68 ASP H H 1 7.700 0.03 . 1 . . . . 68 D H . 16533 1 118 . 1 1 68 68 ASP N N 15 118.800 0.3 . 1 . . . . 68 D N . 16533 1 119 . 1 1 70 70 ILE H H 1 8.420 0.03 . 1 . . . . 70 I H . 16533 1 120 . 1 1 70 70 ILE N N 15 119.100 0.3 . 1 . . . . 70 I N . 16533 1 121 . 1 1 71 71 ASP H H 1 8.820 0.03 . 1 . . . . 71 D H . 16533 1 122 . 1 1 71 71 ASP N N 15 119.600 0.3 . 1 . . . . 71 D N . 16533 1 123 . 1 1 72 72 TYR H H 1 7.800 0.03 . 1 . . . . 72 Y H . 16533 1 124 . 1 1 72 72 TYR N N 15 119.900 0.3 . 1 . . . . 72 Y N . 16533 1 125 . 1 1 73 73 ILE H H 1 8.300 0.03 . 1 . . . . 73 I H . 16533 1 126 . 1 1 73 73 ILE N N 15 121.100 0.3 . 1 . . . . 73 I N . 16533 1 127 . 1 1 74 74 GLU H H 1 8.710 0.03 . 1 . . . . 74 E H . 16533 1 128 . 1 1 74 74 GLU N N 15 117.600 0.3 . 1 . . . . 74 E N . 16533 1 129 . 1 1 75 75 LYS H H 1 7.690 0.03 . 1 . . . . 75 K H . 16533 1 130 . 1 1 75 75 LYS N N 15 117.200 0.3 . 1 . . . . 75 K N . 16533 1 131 . 1 1 76 76 ASN H H 1 7.500 0.03 . 1 . . . . 76 N H . 16533 1 132 . 1 1 76 76 ASN N N 15 115.900 0.3 . 1 . . . . 76 N N . 16533 1 133 . 1 1 77 77 ASN H H 1 7.990 0.03 . 1 . . . . 77 N H . 16533 1 134 . 1 1 77 77 ASN N N 15 119.200 0.3 . 1 . . . . 77 N N . 16533 1 135 . 1 1 78 78 LYS H H 1 8.170 0.03 . 1 . . . . 78 K H . 16533 1 136 . 1 1 78 78 LYS N N 15 122.500 0.3 . 1 . . . . 78 K N . 16533 1 137 . 1 1 79 79 GLN H H 1 8.020 0.03 . 1 . . . . 79 Q H . 16533 1 138 . 1 1 79 79 GLN N N 15 126.500 0.3 . 1 . . . . 79 Q N . 16533 1 stop_ save_