data_51813 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51813 _Entry.Title ; HN assignments of C8i-acyl carrier protein of Burkholderia mallei ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-30 _Entry.Accession_date 2023-01-30 _Entry.Last_release_date 2023-01-30 _Entry.Original_release_date 2023-01-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Patrick Fischer . . . . 51813 2 Hari Arthanari . . . . 51813 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51813 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 2 51813 '15N chemical shifts' 77 51813 '1H chemical shifts' 76 51813 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 . . 2023-12-01 2023-01-30 update BMRB 'update entry citation' 51813 1 . . 2023-05-01 2023-01-30 original author 'original release' 51813 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51813 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37233945 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C and 15N backbone and sidechain assignment of the Burkholderia mallei acyl carrier protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 17 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 167 _Citation.Page_last 171 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Srdan Matosin S. . . . 51813 1 2 Patrick Fischer P. D. . . 51813 1 3 Maxim Droemer M. A. . . 51813 1 4 Eric Baggs E. . . . 51813 1 5 'Abu Sayeed' Chowdhury A. S. . . 51813 1 6 Isidoro Tavares I. . . . 51813 1 7 Scott Ficarro S. B. . . 51813 1 8 'Lisa Rose' Warner L. R. . . 51813 1 9 Haribabu Arthanari H. . . . 51813 1 10 Rajesh Nagarajan R. . . . 51813 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51813 _Assembly.ID 1 _Assembly.Name 'C8i ACP of Burkholderia mallei' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'C8i ACP' 1 $entity_1 . . yes native no no . . . 51813 1 2 'C8i CoA' 2 $entity_2 . . no native no no . . . 51813 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51813 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDNIEQRVKKIVAEQLGVAE AEIKNEASFVNDLGADSLDT VELVMALEDEFGMEIPDEEA EKITTVQQAIDYARANVKA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . _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 0 MET . 51813 1 2 1 ASP . 51813 1 3 2 ASN . 51813 1 4 3 ILE . 51813 1 5 4 GLU . 51813 1 6 5 GLN . 51813 1 7 6 ARG . 51813 1 8 7 VAL . 51813 1 9 8 LYS . 51813 1 10 9 LYS . 51813 1 11 10 ILE . 51813 1 12 11 VAL . 51813 1 13 12 ALA . 51813 1 14 13 GLU . 51813 1 15 14 GLN . 51813 1 16 15 LEU . 51813 1 17 16 GLY . 51813 1 18 17 VAL . 51813 1 19 18 ALA . 51813 1 20 19 GLU . 51813 1 21 20 ALA . 51813 1 22 21 GLU . 51813 1 23 22 ILE . 51813 1 24 23 LYS . 51813 1 25 24 ASN . 51813 1 26 25 GLU . 51813 1 27 26 ALA . 51813 1 28 27 SER . 51813 1 29 28 PHE . 51813 1 30 29 VAL . 51813 1 31 30 ASN . 51813 1 32 31 ASP . 51813 1 33 32 LEU . 51813 1 34 33 GLY . 51813 1 35 34 ALA . 51813 1 36 35 ASP . 51813 1 37 36 SER . 51813 1 38 37 LEU . 51813 1 39 38 ASP . 51813 1 40 39 THR . 51813 1 41 40 VAL . 51813 1 42 41 GLU . 51813 1 43 42 LEU . 51813 1 44 43 VAL . 51813 1 45 44 MET . 51813 1 46 45 ALA . 51813 1 47 46 LEU . 51813 1 48 47 GLU . 51813 1 49 48 ASP . 51813 1 50 49 GLU . 51813 1 51 50 PHE . 51813 1 52 51 GLY . 51813 1 53 52 MET . 51813 1 54 53 GLU . 51813 1 55 54 ILE . 51813 1 56 55 PRO . 51813 1 57 56 ASP . 51813 1 58 57 GLU . 51813 1 59 58 GLU . 51813 1 60 59 ALA . 51813 1 61 60 GLU . 51813 1 62 61 LYS . 51813 1 63 62 ILE . 51813 1 64 63 THR . 51813 1 65 64 THR . 51813 1 66 65 VAL . 51813 1 67 66 GLN . 51813 1 68 67 GLN . 51813 1 69 68 ALA . 51813 1 70 69 ILE . 51813 1 71 70 ASP . 51813 1 72 71 TYR . 51813 1 73 72 ALA . 51813 1 74 73 ARG . 51813 1 75 74 ALA . 51813 1 76 75 ASN . 51813 1 77 76 VAL . 51813 1 78 77 LYS . 51813 1 79 78 ALA . 51813 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51813 1 . ASP 2 2 51813 1 . ASN 3 3 51813 1 . ILE 4 4 51813 1 . GLU 5 5 51813 1 . GLN 6 6 51813 1 . ARG 7 7 51813 1 . VAL 8 8 51813 1 . LYS 9 9 51813 1 . LYS 10 10 51813 1 . ILE 11 11 51813 1 . VAL 12 12 51813 1 . ALA 13 13 51813 1 . GLU 14 14 51813 1 . GLN 15 15 51813 1 . LEU 16 16 51813 1 . GLY 17 17 51813 1 . VAL 18 18 51813 1 . ALA 19 19 51813 1 . GLU 20 20 51813 1 . ALA 21 21 51813 1 . GLU 22 22 51813 1 . ILE 23 23 51813 1 . LYS 24 24 51813 1 . ASN 25 25 51813 1 . GLU 26 26 51813 1 . ALA 27 27 51813 1 . SER 28 28 51813 1 . PHE 29 29 51813 1 . VAL 30 30 51813 1 . ASN 31 31 51813 1 . ASP 32 32 51813 1 . LEU 33 33 51813 1 . GLY 34 34 51813 1 . ALA 35 35 51813 1 . ASP 36 36 51813 1 . SER 37 37 51813 1 . LEU 38 38 51813 1 . ASP 39 39 51813 1 . THR 40 40 51813 1 . VAL 41 41 51813 1 . GLU 42 42 51813 1 . LEU 43 43 51813 1 . VAL 44 44 51813 1 . MET 45 45 51813 1 . ALA 46 46 51813 1 . LEU 47 47 51813 1 . GLU 48 48 51813 1 . ASP 49 49 51813 1 . GLU 50 50 51813 1 . PHE 51 51 51813 1 . GLY 52 52 51813 1 . MET 53 53 51813 1 . GLU 54 54 51813 1 . ILE 55 55 51813 1 . PRO 56 56 51813 1 . ASP 57 57 51813 1 . GLU 58 58 51813 1 . GLU 59 59 51813 1 . ALA 60 60 51813 1 . GLU 61 61 51813 1 . LYS 62 62 51813 1 . ILE 63 63 51813 1 . THR 64 64 51813 1 . THR 65 65 51813 1 . VAL 66 66 51813 1 . GLN 67 67 51813 1 . GLN 68 68 51813 1 . ALA 69 69 51813 1 . ILE 70 70 51813 1 . ASP 71 71 51813 1 . TYR 72 72 51813 1 . ALA 73 73 51813 1 . ARG 74 74 51813 1 . ALA 75 75 51813 1 . ASN 76 76 51813 1 . VAL 77 77 51813 1 . LYS 78 78 51813 1 . ALA 79 79 51813 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51813 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 1 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _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 . 1 $chem_comp_1 51813 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51813 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 13373 organism . 'Burkholderia mallei' 'Burkholderia mallei' . . Bacteria . Burkholderia mallei . . . . . . . . . . . . . 51813 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51813 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28 . . . 51813 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID 51813 _Chem_comp.ID 1 _Chem_comp.Provenance . _Chem_comp.Name 'C8i CoA' _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _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.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C19H38N2O7PS _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 . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51813 _Sample.ID 1 _Sample.Name 'C8i ACP Burkholderia mallei' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'C8i ACP of Burkholderia mallei' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 51813 1 2 'C8i CoA' 'natural abundance' . . 2 $entity_2 . . 1 . . mM . . . . 51813 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 51813 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'C8i ACP Burkholderia mallei' _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 'ionic strength' 25 . mM 51813 1 pH 6.8 . pH 51813 1 pressure 1 . atm 51813 1 temperature 298 . K 51813 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51813 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51813 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51813 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800 Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51813 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51813 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51813 1 3 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51813 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51813 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name c8_ACPb_assign _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.73 external direct 1 . . . . . 51813 1 N 15 DSS nitrogen . . . . ppm 0.581 external direct 1 . . . . . 51813 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51813 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name c8_ACpb_assign _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 $chem_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' . . . 51813 1 2 '3D HNCA' . . . 51813 1 3 '3D HN(CO)CA' . . . 51813 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51813 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET N N 15 122.503 0.000 . 1 . . . . . 0 M N . 51813 1 2 . 1 . 1 2 2 ASP H H 1 8.116 0.000 . 1 . . . . . 1 D HN . 51813 1 3 . 1 . 1 2 2 ASP N N 15 120.879 0.000 . 1 . . . . . 1 D N . 51813 1 4 . 1 . 1 3 3 ASN H H 1 8.366 0.000 . 1 . . . . . 2 N HN . 51813 1 5 . 1 . 1 3 3 ASN N N 15 118.895 0.000 . 1 . . . . . 2 N N . 51813 1 6 . 1 . 1 4 4 ILE H H 1 8.127 0.000 . 1 . . . . . 3 I HN . 51813 1 7 . 1 . 1 4 4 ILE N N 15 119.864 0.000 . 1 . . . . . 3 I N . 51813 1 8 . 1 . 1 5 5 GLU H H 1 8.429 0.000 . 1 . . . . . 4 E HN . 51813 1 9 . 1 . 1 5 5 GLU N N 15 119.521 0.000 . 1 . . . . . 4 E N . 51813 1 10 . 1 . 1 6 6 GLN H H 1 8.132 0.000 . 1 . . . . . 5 Q HN . 51813 1 11 . 1 . 1 6 6 GLN N N 15 117.310 0.000 . 1 . . . . . 5 Q N . 51813 1 12 . 1 . 1 7 7 ARG H H 1 8.044 0.000 . 1 . . . . . 6 R HN . 51813 1 13 . 1 . 1 7 7 ARG N N 15 119.112 0.000 . 1 . . . . . 6 R N . 51813 1 14 . 1 . 1 8 8 VAL H H 1 8.500 0.000 . 1 . . . . . 7 V HN . 51813 1 15 . 1 . 1 8 8 VAL N N 15 117.696 0.000 . 1 . . . . . 7 V N . 51813 1 16 . 1 . 1 9 9 LYS H H 1 8.308 0.000 . 1 . . . . . 8 K HN . 51813 1 17 . 1 . 1 9 9 LYS N N 15 117.183 0.000 . 1 . . . . . 8 K N . 51813 1 18 . 1 . 1 10 10 LYS H H 1 8.188 0.000 . 1 . . . . . 9 K HN . 51813 1 19 . 1 . 1 10 10 LYS N N 15 119.276 0.000 . 1 . . . . . 9 K N . 51813 1 20 . 1 . 1 11 11 ILE H H 1 7.345 0.000 . 1 . . . . . 10 I HN . 51813 1 21 . 1 . 1 11 11 ILE N N 15 119.115 0.000 . 1 . . . . . 10 I N . 51813 1 22 . 1 . 1 12 12 VAL H H 1 8.260 0.000 . 1 . . . . . 11 V HN . 51813 1 23 . 1 . 1 12 12 VAL N N 15 119.983 0.000 . 1 . . . . . 11 V N . 51813 1 24 . 1 . 1 13 13 ALA H H 1 8.535 0.000 . 1 . . . . . 12 A HN . 51813 1 25 . 1 . 1 13 13 ALA N N 15 121.761 0.000 . 1 . . . . . 12 A N . 51813 1 26 . 1 . 1 14 14 GLU H H 1 8.003 0.000 . 1 . . . . . 13 E HN . 51813 1 27 . 1 . 1 14 14 GLU N N 15 116.805 0.000 . 1 . . . . . 13 E N . 51813 1 28 . 1 . 1 15 15 GLN H H 1 8.215 0.000 . 1 . . . . . 14 Q HN . 51813 1 29 . 1 . 1 15 15 GLN N N 15 117.105 0.000 . 1 . . . . . 14 Q N . 51813 1 30 . 1 . 1 16 16 LEU H H 1 8.286 0.000 . 1 . . . . . 15 L HN . 51813 1 31 . 1 . 1 16 16 LEU N N 15 113.993 0.000 . 1 . . . . . 15 L N . 51813 1 32 . 1 . 1 17 17 GLY H H 1 7.952 0.000 . 1 . . . . . 16 G HN . 51813 1 33 . 1 . 1 17 17 GLY N N 15 110.051 0.000 . 1 . . . . . 16 G N . 51813 1 34 . 1 . 1 18 18 VAL H H 1 7.333 0.000 . 1 . . . . . 17 V HN . 51813 1 35 . 1 . 1 18 18 VAL N N 15 115.392 0.000 . 1 . . . . . 17 V N . 51813 1 36 . 1 . 1 19 19 ALA H H 1 8.275 0.000 . 1 . . . . . 18 A HN . 51813 1 37 . 1 . 1 19 19 ALA N N 15 125.341 0.000 . 1 . . . . . 18 A N . 51813 1 38 . 1 . 1 20 20 GLU H H 1 8.883 0.000 . 1 . . . . . 19 E HN . 51813 1 39 . 1 . 1 20 20 GLU N N 15 123.389 0.000 . 1 . . . . . 19 E N . 51813 1 40 . 1 . 1 21 21 ALA H H 1 8.349 0.000 . 1 . . . . . 20 A HN . 51813 1 41 . 1 . 1 21 21 ALA N N 15 117.706 0.000 . 1 . . . . . 20 A N . 51813 1 42 . 1 . 1 22 22 GLU H H 1 7.727 0.000 . 1 . . . . . 21 E HN . 51813 1 43 . 1 . 1 22 22 GLU N N 15 114.314 0.000 . 1 . . . . . 21 E N . 51813 1 44 . 1 . 1 23 23 ILE H H 1 7.344 0.000 . 1 . . . . . 22 I HN . 51813 1 45 . 1 . 1 23 23 ILE N N 15 120.663 0.000 . 1 . . . . . 22 I N . 51813 1 46 . 1 . 1 24 24 LYS H H 1 7.989 0.000 . 1 . . . . . 23 K HN . 51813 1 47 . 1 . 1 24 24 LYS N N 15 128.332 0.000 . 1 . . . . . 23 K N . 51813 1 48 . 1 . 1 25 25 ASN H H 1 8.727 0.000 . 1 . . . . . 24 N HN . 51813 1 49 . 1 . 1 25 25 ASN N N 15 122.486 0.000 . 1 . . . . . 24 N N . 51813 1 50 . 1 . 1 27 27 ALA H H 1 7.413 0.000 . 1 . . . . . 26 A HN . 51813 1 51 . 1 . 1 27 27 ALA N N 15 122.113 0.000 . 1 . . . . . 26 A N . 51813 1 52 . 1 . 1 28 28 SER H H 1 9.684 0.000 . 1 . . . . . 27 S HN . 51813 1 53 . 1 . 1 28 28 SER N N 15 115.941 0.000 . 1 . . . . . 27 S N . 51813 1 54 . 1 . 1 29 29 PHE H H 1 7.661 0.000 . 1 . . . . . 28 F HN . 51813 1 55 . 1 . 1 29 29 PHE N N 15 125.305 0.000 . 1 . . . . . 28 F N . 51813 1 56 . 1 . 1 30 30 VAL H H 1 8.809 0.000 . 1 . . . . . 29 V HN . 51813 1 57 . 1 . 1 30 30 VAL N N 15 116.166 0.000 . 1 . . . . . 29 V N . 51813 1 58 . 1 . 1 31 31 ASN H H 1 7.982 0.000 . 1 . . . . . 30 N HN . 51813 1 59 . 1 . 1 31 31 ASN N N 15 115.120 0.000 . 1 . . . . . 30 N N . 51813 1 60 . 1 . 1 32 32 ASP H H 1 7.874 0.000 . 1 . . . . . 31 D HN . 51813 1 61 . 1 . 1 32 32 ASP N N 15 115.128 0.000 . 1 . . . . . 31 D N . 51813 1 62 . 1 . 1 33 33 LEU H H 1 7.382 0.000 . 1 . . . . . 32 L HN . 51813 1 63 . 1 . 1 33 33 LEU N N 15 115.789 0.000 . 1 . . . . . 32 L N . 51813 1 64 . 1 . 1 34 34 GLY H H 1 7.188 0.000 . 1 . . . . . 33 G HN . 51813 1 65 . 1 . 1 34 34 GLY N N 15 106.154 0.000 . 1 . . . . . 33 G N . 51813 1 66 . 1 . 1 35 35 ALA H H 1 8.470 0.000 . 1 . . . . . 34 A HN . 51813 1 67 . 1 . 1 35 35 ALA N N 15 123.277 0.000 . 1 . . . . . 34 A N . 51813 1 68 . 1 . 1 36 36 ASP H H 1 9.157 0.000 . 1 . . . . . 35 D HN . 51813 1 69 . 1 . 1 36 36 ASP N N 15 122.947 0.000 . 1 . . . . . 35 D N . 51813 1 70 . 1 . 1 37 37 SER H H 1 8.564 0.000 . 1 . . . . . 36 S HN . 51813 1 71 . 1 . 1 37 37 SER N N 15 112.448 0.000 . 1 . . . . . 36 S N . 51813 1 72 . 1 . 1 38 38 LEU H H 1 8.095 0.000 . 1 . . . . . 37 L HN . 51813 1 73 . 1 . 1 38 38 LEU N N 15 123.612 0.000 . 1 . . . . . 37 L N . 51813 1 74 . 1 . 1 39 39 ASP H H 1 8.357 0.000 . 1 . . . . . 38 D HN . 51813 1 75 . 1 . 1 39 39 ASP N N 15 119.366 0.000 . 1 . . . . . 38 D N . 51813 1 76 . 1 . 1 40 40 THR H H 1 8.195 0.000 . 1 . . . . . 39 T HN . 51813 1 77 . 1 . 1 40 40 THR N N 15 110.595 0.000 . 1 . . . . . 39 T N . 51813 1 78 . 1 . 1 41 41 VAL H H 1 7.157 0.000 . 1 . . . . . 40 V HN . 51813 1 79 . 1 . 1 41 41 VAL N N 15 121.551 0.000 . 1 . . . . . 40 V N . 51813 1 80 . 1 . 1 42 42 GLU H H 1 7.767 0.000 . 1 . . . . . 41 E HN . 51813 1 81 . 1 . 1 42 42 GLU N N 15 119.380 0.000 . 1 . . . . . 41 E N . 51813 1 82 . 1 . 1 43 43 LEU H H 1 8.549 0.000 . 1 . . . . . 42 L HN . 51813 1 83 . 1 . 1 43 43 LEU N N 15 121.281 0.000 . 1 . . . . . 42 L N . 51813 1 84 . 1 . 1 44 44 VAL H H 1 7.807 0.000 . 1 . . . . . 43 V HN . 51813 1 85 . 1 . 1 44 44 VAL N N 15 118.837 0.000 . 1 . . . . . 43 V N . 51813 1 86 . 1 . 1 45 45 MET H H 1 7.656 0.000 . 1 . . . . . 44 M HN . 51813 1 87 . 1 . 1 45 45 MET N N 15 116.993 0.000 . 1 . . . . . 44 M N . 51813 1 88 . 1 . 1 46 46 ALA H H 1 8.109 0.000 . 1 . . . . . 45 A HN . 51813 1 89 . 1 . 1 46 46 ALA N N 15 120.847 0.000 . 1 . . . . . 45 A N . 51813 1 90 . 1 . 1 47 47 LEU H H 1 8.383 0.000 . 1 . . . . . 46 L HN . 51813 1 91 . 1 . 1 47 47 LEU N N 15 121.244 0.000 . 1 . . . . . 46 L N . 51813 1 92 . 1 . 1 48 48 GLU H H 1 8.694 0.000 . 1 . . . . . 47 E HN . 51813 1 93 . 1 . 1 48 48 GLU N N 15 120.233 0.000 . 1 . . . . . 47 E N . 51813 1 94 . 1 . 1 49 49 ASP H H 1 7.980 0.000 . 1 . . . . . 48 D HN . 51813 1 95 . 1 . 1 49 49 ASP N N 15 118.173 0.000 . 1 . . . . . 48 D N . 51813 1 96 . 1 . 1 50 50 GLU H H 1 8.060 0.000 . 1 . . . . . 49 E HN . 51813 1 97 . 1 . 1 50 50 GLU N N 15 119.624 0.000 . 1 . . . . . 49 E N . 51813 1 98 . 1 . 1 51 51 PHE H H 1 7.722 0.000 . 1 . . . . . 50 F HN . 51813 1 99 . 1 . 1 51 51 PHE N N 15 111.582 0.000 . 1 . . . . . 50 F N . 51813 1 100 . 1 . 1 52 52 GLY H H 1 8.054 0.000 . 1 . . . . . 51 G HN . 51813 1 101 . 1 . 1 52 52 GLY N N 15 112.034 0.000 . 1 . . . . . 51 G N . 51813 1 102 . 1 . 1 53 53 MET H H 1 7.971 0.000 . 1 . . . . . 52 M HN . 51813 1 103 . 1 . 1 53 53 MET N N 15 115.849 0.000 . 1 . . . . . 52 M N . 51813 1 104 . 1 . 1 54 54 GLU H H 1 8.294 0.000 . 1 . . . . . 53 E HN . 51813 1 105 . 1 . 1 54 54 GLU N N 15 120.105 0.000 . 1 . . . . . 53 E N . 51813 1 106 . 1 . 1 55 55 ILE H H 1 9.980 0.000 . 1 . . . . . 54 I HN . 51813 1 107 . 1 . 1 55 55 ILE N N 15 128.439 0.000 . 1 . . . . . 54 I N . 51813 1 108 . 1 . 1 57 57 ASP H H 1 8.872 0.000 . 1 . . . . . 56 D HN . 51813 1 109 . 1 . 1 57 57 ASP N N 15 126.159 0.000 . 1 . . . . . 56 D N . 51813 1 110 . 1 . 1 58 58 GLU H H 1 9.287 0.000 . 1 . . . . . 57 E HN . 51813 1 111 . 1 . 1 58 58 GLU N N 15 116.107 0.000 . 1 . . . . . 57 E N . 51813 1 112 . 1 . 1 59 59 GLU H H 1 7.189 0.000 . 1 . . . . . 58 E HN . 51813 1 113 . 1 . 1 59 59 GLU N N 15 116.243 0.000 . 1 . . . . . 58 E N . 51813 1 114 . 1 . 1 60 60 ALA H H 1 7.968 0.000 . 1 . . . . . 59 A HN . 51813 1 115 . 1 . 1 60 60 ALA N N 15 122.732 0.000 . 1 . . . . . 59 A N . 51813 1 116 . 1 . 1 61 61 GLU H H 1 7.490 0.000 . 1 . . . . . 60 E HN . 51813 1 117 . 1 . 1 61 61 GLU N N 15 111.290 0.000 . 1 . . . . . 60 E N . 51813 1 118 . 1 . 1 62 62 LYS H H 1 6.973 0.000 . 1 . . . . . 61 K HN . 51813 1 119 . 1 . 1 62 62 LYS N N 15 114.895 0.000 . 1 . . . . . 61 K N . 51813 1 120 . 1 . 1 63 63 ILE H H 1 7.549 0.000 . 1 . . . . . 62 I HN . 51813 1 121 . 1 . 1 63 63 ILE N N 15 123.299 0.000 . 1 . . . . . 62 I N . 51813 1 122 . 1 . 1 64 64 THR H H 1 8.709 0.000 . 1 . . . . . 63 T HN . 51813 1 123 . 1 . 1 64 64 THR N N 15 114.340 0.000 . 1 . . . . . 63 T N . 51813 1 124 . 1 . 1 65 65 THR H H 1 7.726 0.000 . 1 . . . . . 64 T HN . 51813 1 125 . 1 . 1 65 65 THR N N 15 112.380 0.000 . 1 . . . . . 64 T N . 51813 1 126 . 1 . 1 66 66 VAL H H 1 7.930 0.000 . 1 . . . . . 65 V HN . 51813 1 127 . 1 . 1 66 66 VAL N N 15 121.584 0.000 . 1 . . . . . 65 V N . 51813 1 128 . 1 . 1 67 67 GLN H H 1 8.908 0.000 . 1 . . . . . 66 Q HN . 51813 1 129 . 1 . 1 67 67 GLN N N 15 119.065 0.000 . 1 . . . . . 66 Q N . 51813 1 130 . 1 . 1 68 68 GLN H H 1 7.766 0.000 . 1 . . . . . 67 Q HN . 51813 1 131 . 1 . 1 68 68 GLN N N 15 116.432 0.000 . 1 . . . . . 67 Q N . 51813 1 132 . 1 . 1 69 69 ALA H H 1 8.046 0.000 . 1 . . . . . 68 A HN . 51813 1 133 . 1 . 1 69 69 ALA N N 15 124.407 0.000 . 1 . . . . . 68 A N . 51813 1 134 . 1 . 1 70 70 ILE H H 1 8.321 0.000 . 1 . . . . . 69 I HN . 51813 1 135 . 1 . 1 70 70 ILE N N 15 119.670 0.000 . 1 . . . . . 69 I N . 51813 1 136 . 1 . 1 71 71 ASP H H 1 8.910 0.000 . 1 . . . . . 70 D HN . 51813 1 137 . 1 . 1 71 71 ASP N N 15 119.513 0.000 . 1 . . . . . 70 D N . 51813 1 138 . 1 . 1 72 72 TYR H H 1 8.132 0.000 . 1 . . . . . 71 Y HN . 51813 1 139 . 1 . 1 72 72 TYR N N 15 122.200 0.000 . 1 . . . . . 71 Y N . 51813 1 140 . 1 . 1 73 73 ALA H H 1 8.317 0.000 . 1 . . . . . 72 A HN . 51813 1 141 . 1 . 1 73 73 ALA N N 15 122.877 0.000 . 1 . . . . . 72 A N . 51813 1 142 . 1 . 1 74 74 ARG H H 1 8.629 0.000 . 1 . . . . . 73 R HN . 51813 1 143 . 1 . 1 74 74 ARG N N 15 115.961 0.000 . 1 . . . . . 73 R N . 51813 1 144 . 1 . 1 75 75 ALA H H 1 7.419 0.000 . 1 . . . . . 74 A HN . 51813 1 145 . 1 . 1 75 75 ALA N N 15 117.360 0.000 . 1 . . . . . 74 A N . 51813 1 146 . 1 . 1 76 76 ASN H H 1 7.358 0.000 . 1 . . . . . 75 N HN . 51813 1 147 . 1 . 1 76 76 ASN N N 15 114.041 0.000 . 1 . . . . . 75 N N . 51813 1 148 . 1 . 1 77 77 VAL H H 1 7.751 0.000 . 1 . . . . . 76 V HN . 51813 1 149 . 1 . 1 77 77 VAL N N 15 120.377 0.000 . 1 . . . . . 76 V N . 51813 1 150 . 1 . 1 78 78 LYS H H 1 8.275 0.000 . 1 . . . . . 77 K HN . 51813 1 151 . 1 . 1 78 78 LYS CA C 13 53.303 0.000 . 1 . . . . . 77 K CA . 51813 1 152 . 1 . 1 78 78 LYS N N 15 126.039 0.000 . 1 . . . . . 77 K N . 51813 1 153 . 1 . 1 79 79 ALA H H 1 7.906 0.000 . 1 . . . . . 78 A HN . 51813 1 154 . 1 . 1 79 79 ALA CA C 13 51.189 0.000 . 1 . . . . . 78 A CA . 51813 1 155 . 1 . 1 79 79 ALA N N 15 131.403 0.000 . 1 . . . . . 78 A N . 51813 1 stop_ save_