data_52294 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52294 _Entry.Title ; Backbone chemical shift assignment of apo- Biotin carboxyl carrier protein (BCCP) domain of Streptococcus pneumoniae d39 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-01-30 _Entry.Accession_date 2024-01-30 _Entry.Last_release_date 2024-01-30 _Entry.Original_release_date 2024-01-30 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Shivani Karalia . . . . 52294 2 'Vinod Kumar' Meena . . . . 52294 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52294 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 148 52294 '15N chemical shifts' 72 52294 '1H chemical shifts' 72 52294 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-02-02 . original BMRB . 52294 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52295 'holo-Biotin carboxyl carrier protein (BCCP) domain of Streptococcus pneumoniae d39' 52294 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52294 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone chemical shift assignment of apo- biotin carboxyl carrier protein domain of Streptococcus pneumoniae d39 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shivani Karalia . . . . 52294 1 2 'Vinod Kumar' Meena . . . . 52294 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52294 _Assembly.ID 1 _Assembly.Name 'Biotin carboxyl carrier protein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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 apoSpBCCP80 1 $entity_1 . . yes native no no . . . 52294 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52294 _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 ; GSHMATEGNLVESPLVGVVY LAAGPDKPAFVTVGDSVKKG QTLVIIEAMKVMNEIPAPKD GVVTEILVSNEEMVEFGKGL VRIK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Final sequence after his-cleavage: GSHMATEGNLVESPLVGVVYLAAGPDKPAFVTVGDSVKKGQTLVIIEAMKVMNEIPAPKDGVVTEILVSNEEMVEFGKGLVRIK Full sequence of BCCP: MNLNDIKDLMTQFDQSSLREFSYKNGTDELQFSKNEARPVPEVATQVAPAPVLATPSPVAPTSAPAETVAEEVPAPAEASVATEGNLVESPLVGVVYLAAGPDKPAFVTVGDSVKKGQTLVIIEAMKVMNEIPAPKDGVVTEILVSNEEMVEFGKGLVRIK BCCP sequence cloned and used: ATEGNLVESPLVGVVYLAAGPDKPAFVTVGDSVKKGQTLVIIEAMKVMNEIPAPKDGVVTEILVSNEEMVEFGKGLVRIK ; _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 84 _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 . GLY . 52294 1 2 . SER . 52294 1 3 . HIS . 52294 1 4 . MET . 52294 1 5 . ALA . 52294 1 6 . THR . 52294 1 7 . GLU . 52294 1 8 . GLY . 52294 1 9 . ASN . 52294 1 10 . LEU . 52294 1 11 . VAL . 52294 1 12 . GLU . 52294 1 13 . SER . 52294 1 14 . PRO . 52294 1 15 . LEU . 52294 1 16 . VAL . 52294 1 17 . GLY . 52294 1 18 . VAL . 52294 1 19 . VAL . 52294 1 20 . TYR . 52294 1 21 . LEU . 52294 1 22 . ALA . 52294 1 23 . ALA . 52294 1 24 . GLY . 52294 1 25 . PRO . 52294 1 26 . ASP . 52294 1 27 . LYS . 52294 1 28 . PRO . 52294 1 29 . ALA . 52294 1 30 . PHE . 52294 1 31 . VAL . 52294 1 32 . THR . 52294 1 33 . VAL . 52294 1 34 . GLY . 52294 1 35 . ASP . 52294 1 36 . SER . 52294 1 37 . VAL . 52294 1 38 . LYS . 52294 1 39 . LYS . 52294 1 40 . GLY . 52294 1 41 . GLN . 52294 1 42 . THR . 52294 1 43 . LEU . 52294 1 44 . VAL . 52294 1 45 . ILE . 52294 1 46 . ILE . 52294 1 47 . GLU . 52294 1 48 . ALA . 52294 1 49 . MET . 52294 1 50 . LYS . 52294 1 51 . VAL . 52294 1 52 . MET . 52294 1 53 . ASN . 52294 1 54 . GLU . 52294 1 55 . ILE . 52294 1 56 . PRO . 52294 1 57 . ALA . 52294 1 58 . PRO . 52294 1 59 . LYS . 52294 1 60 . ASP . 52294 1 61 . GLY . 52294 1 62 . VAL . 52294 1 63 . VAL . 52294 1 64 . THR . 52294 1 65 . GLU . 52294 1 66 . ILE . 52294 1 67 . LEU . 52294 1 68 . VAL . 52294 1 69 . SER . 52294 1 70 . ASN . 52294 1 71 . GLU . 52294 1 72 . GLU . 52294 1 73 . MET . 52294 1 74 . VAL . 52294 1 75 . GLU . 52294 1 76 . PHE . 52294 1 77 . GLY . 52294 1 78 . LYS . 52294 1 79 . GLY . 52294 1 80 . LEU . 52294 1 81 . VAL . 52294 1 82 . ARG . 52294 1 83 . ILE . 52294 1 84 . LYS . 52294 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 . GLY 1 1 52294 1 . SER 2 2 52294 1 . HIS 3 3 52294 1 . MET 4 4 52294 1 . ALA 5 5 52294 1 . THR 6 6 52294 1 . GLU 7 7 52294 1 . GLY 8 8 52294 1 . ASN 9 9 52294 1 . LEU 10 10 52294 1 . VAL 11 11 52294 1 . GLU 12 12 52294 1 . SER 13 13 52294 1 . PRO 14 14 52294 1 . LEU 15 15 52294 1 . VAL 16 16 52294 1 . GLY 17 17 52294 1 . VAL 18 18 52294 1 . VAL 19 19 52294 1 . TYR 20 20 52294 1 . LEU 21 21 52294 1 . ALA 22 22 52294 1 . ALA 23 23 52294 1 . GLY 24 24 52294 1 . PRO 25 25 52294 1 . ASP 26 26 52294 1 . LYS 27 27 52294 1 . PRO 28 28 52294 1 . ALA 29 29 52294 1 . PHE 30 30 52294 1 . VAL 31 31 52294 1 . THR 32 32 52294 1 . VAL 33 33 52294 1 . GLY 34 34 52294 1 . ASP 35 35 52294 1 . SER 36 36 52294 1 . VAL 37 37 52294 1 . LYS 38 38 52294 1 . LYS 39 39 52294 1 . GLY 40 40 52294 1 . GLN 41 41 52294 1 . THR 42 42 52294 1 . LEU 43 43 52294 1 . VAL 44 44 52294 1 . ILE 45 45 52294 1 . ILE 46 46 52294 1 . GLU 47 47 52294 1 . ALA 48 48 52294 1 . MET 49 49 52294 1 . LYS 50 50 52294 1 . VAL 51 51 52294 1 . MET 52 52 52294 1 . ASN 53 53 52294 1 . GLU 54 54 52294 1 . ILE 55 55 52294 1 . PRO 56 56 52294 1 . ALA 57 57 52294 1 . PRO 58 58 52294 1 . LYS 59 59 52294 1 . ASP 60 60 52294 1 . GLY 61 61 52294 1 . VAL 62 62 52294 1 . VAL 63 63 52294 1 . THR 64 64 52294 1 . GLU 65 65 52294 1 . ILE 66 66 52294 1 . LEU 67 67 52294 1 . VAL 68 68 52294 1 . SER 69 69 52294 1 . ASN 70 70 52294 1 . GLU 71 71 52294 1 . GLU 72 72 52294 1 . MET 73 73 52294 1 . VAL 74 74 52294 1 . GLU 75 75 52294 1 . PHE 76 76 52294 1 . GLY 77 77 52294 1 . LYS 78 78 52294 1 . GLY 79 79 52294 1 . LEU 80 80 52294 1 . VAL 81 81 52294 1 . ARG 82 82 52294 1 . ILE 83 83 52294 1 . LYS 84 84 52294 1 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 52294 _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 . 1313 organism . 'Streptococcus pneumoniae' 'Streptococcus pneumoniae' . . Bacteria . Streptococcus pneumoniae d39 . . . . . . . . . . . . 52294 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 52294 _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 . . pET28a . . . 52294 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52294 _Sample.ID 1 _Sample.Name SpBCCP80 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 apoSpBCCP80 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 2 . . mM . . . . 52294 1 2 'Tris HCl buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 52294 1 3 'soduim chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52294 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 52294 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Tris HCl buffer 20 mM; soduim chloride 100 mM' _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' 0.2 . M 52294 1 pH 8.5 . pH 52294 1 pressure 1 . atm 52294 1 temperature 293 . K 52294 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52294 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52294 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52294 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 52294 2 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 52294 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 52294 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52294 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52294 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52294 1 4 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52294 1 5 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52294 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 52294 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name IUPAC _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52294 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52294 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect . . . . . . 52294 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 52294 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name apoSpBCCP80 _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' . . . 52294 1 2 '3D HNCA' . . . 52294 1 3 '3D HNCACB' . . . 52294 1 4 '3D C(CO)NH' . . . 52294 1 5 '3D CBCACONH' . . . 52294 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 . . 52294 1 2 $software_2 . . 52294 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 7 7 GLU CA C 13 55.766 0.3 . 1 . . . . . 7 GLU CA . 52294 1 2 . 1 . 1 7 7 GLU CB C 13 31.801 0.3 . 1 . . . . . 7 GLU CB . 52294 1 3 . 1 . 1 8 8 GLY H H 1 8.318 0.300 . 1 . . . . . 8 GLY H . 52294 1 4 . 1 . 1 8 8 GLY CA C 13 43.678 0.3 . 1 . . . . . 8 GLY CA . 52294 1 5 . 1 . 1 8 8 GLY N N 15 103.852 0.3 . 1 . . . . . 8 GLY N . 52294 1 6 . 1 . 1 9 9 ASN H H 1 8.397 0.300 . 1 . . . . . 9 ASN H . 52294 1 7 . 1 . 1 9 9 ASN CA C 13 52.209 0.3 . 1 . . . . . 9 ASN CA . 52294 1 8 . 1 . 1 9 9 ASN CB C 13 40.639 0.3 . 1 . . . . . 9 ASN CB . 52294 1 9 . 1 . 1 9 9 ASN N N 15 113.366 0.3 . 1 . . . . . 9 ASN N . 52294 1 10 . 1 . 1 10 10 LEU H H 1 8.740 0.300 . 1 . . . . . 10 LEU H . 52294 1 11 . 1 . 1 10 10 LEU CA C 13 54.355 0.3 . 1 . . . . . 10 LEU CA . 52294 1 12 . 1 . 1 10 10 LEU CB C 13 43.259 0.3 . 1 . . . . . 10 LEU CB . 52294 1 13 . 1 . 1 10 10 LEU N N 15 119.337 0.3 . 1 . . . . . 10 LEU N . 52294 1 14 . 1 . 1 11 11 VAL H H 1 8.849 0.300 . 1 . . . . . 11 VAL H . 52294 1 15 . 1 . 1 11 11 VAL CA C 13 62.001 0.3 . 1 . . . . . 11 VAL CA . 52294 1 16 . 1 . 1 11 11 VAL CB C 13 31.669 0.3 . 1 . . . . . 11 VAL CB . 52294 1 17 . 1 . 1 11 11 VAL N N 15 121.580 0.3 . 1 . . . . . 11 VAL N . 52294 1 18 . 1 . 1 12 12 GLU H H 1 8.809 0.300 . 1 . . . . . 12 GLU H . 52294 1 19 . 1 . 1 12 12 GLU CA C 13 53.746 0.3 . 1 . . . . . 12 GLU CA . 52294 1 20 . 1 . 1 12 12 GLU CB C 13 31.642 0.3 . 1 . . . . . 12 GLU CB . 52294 1 21 . 1 . 1 12 12 GLU N N 15 124.249 0.3 . 1 . . . . . 12 GLU N . 52294 1 22 . 1 . 1 13 13 SER H H 1 8.724 0.300 . 1 . . . . . 13 SER H . 52294 1 23 . 1 . 1 13 13 SER CA C 13 55.810 0.3 . 1 . . . . . 13 SER CA . 52294 1 24 . 1 . 1 13 13 SER CB C 13 64.169 0.3 . 1 . . . . . 13 SER CB . 52294 1 25 . 1 . 1 13 13 SER N N 15 109.290 0.3 . 1 . . . . . 13 SER N . 52294 1 26 . 1 . 1 14 14 PRO CA C 13 62.757 0.3 . 1 . . . . . 14 PRO CA . 52294 1 27 . 1 . 1 14 14 PRO CB C 13 31.335 0.3 . 1 . . . . . 14 PRO CB . 52294 1 28 . 1 . 1 15 15 LEU H H 1 7.605 0.300 . 1 . . . . . 15 LEU H . 52294 1 29 . 1 . 1 15 15 LEU CA C 13 53.826 0.3 . 1 . . . . . 15 LEU CA . 52294 1 30 . 1 . 1 15 15 LEU CB C 13 47.892 0.3 . 1 . . . . . 15 LEU CB . 52294 1 31 . 1 . 1 15 15 LEU N N 15 115.188 0.3 . 1 . . . . . 15 LEU N . 52294 1 32 . 1 . 1 16 16 VAL H H 1 7.715 0.300 . 1 . . . . . 16 VAL H . 52294 1 33 . 1 . 1 16 16 VAL CA C 13 60.341 0.3 . 1 . . . . . 16 VAL CA . 52294 1 34 . 1 . 1 16 16 VAL CB C 13 32.352 0.3 . 1 . . . . . 16 VAL CB . 52294 1 35 . 1 . 1 16 16 VAL N N 15 115.752 0.3 . 1 . . . . . 16 VAL N . 52294 1 36 . 1 . 1 17 17 GLY H H 1 8.042 0.300 . 1 . . . . . 17 GLY H . 52294 1 37 . 1 . 1 17 17 GLY CA C 13 45.412 0.3 . 1 . . . . . 17 GLY CA . 52294 1 38 . 1 . 1 17 17 GLY N N 15 108.647 0.3 . 1 . . . . . 17 GLY N . 52294 1 39 . 1 . 1 18 18 VAL H H 1 8.138 0.300 . 1 . . . . . 18 VAL H . 52294 1 40 . 1 . 1 18 18 VAL CA C 13 61.321 0.3 . 1 . . . . . 18 VAL CA . 52294 1 41 . 1 . 1 18 18 VAL CB C 13 34.100 0.3 . 1 . . . . . 18 VAL CB . 52294 1 42 . 1 . 1 18 18 VAL N N 15 117.439 0.3 . 1 . . . . . 18 VAL N . 52294 1 43 . 1 . 1 19 19 VAL H H 1 8.700 0.300 . 1 . . . . . 19 VAL H . 52294 1 44 . 1 . 1 19 19 VAL CA C 13 60.741 0.3 . 1 . . . . . 19 VAL CA . 52294 1 45 . 1 . 1 19 19 VAL CB C 13 33.500 0.3 . 1 . . . . . 19 VAL CB . 52294 1 46 . 1 . 1 19 19 VAL N N 15 123.166 0.3 . 1 . . . . . 19 VAL N . 52294 1 47 . 1 . 1 20 20 TYR H H 1 9.383 0.300 . 1 . . . . . 20 TYR H . 52294 1 48 . 1 . 1 20 20 TYR CA C 13 56.731 0.3 . 1 . . . . . 20 TYR CA . 52294 1 49 . 1 . 1 20 20 TYR CB C 13 40.964 0.3 . 1 . . . . . 20 TYR CB . 52294 1 50 . 1 . 1 20 20 TYR N N 15 119.189 0.3 . 1 . . . . . 20 TYR N . 52294 1 51 . 1 . 1 21 21 LEU H H 1 8.494 0.300 . 1 . . . . . 21 LEU H . 52294 1 52 . 1 . 1 21 21 LEU CA C 13 54.640 0.3 . 1 . . . . . 21 LEU CA . 52294 1 53 . 1 . 1 21 21 LEU CB C 13 41.281 0.3 . 1 . . . . . 21 LEU CB . 52294 1 54 . 1 . 1 21 21 LEU N N 15 114.478 0.3 . 1 . . . . . 21 LEU N . 52294 1 55 . 1 . 1 22 22 ALA H H 1 8.029 0.300 . 1 . . . . . 22 ALA H . 52294 1 56 . 1 . 1 22 22 ALA CA C 13 49.655 0.3 . 1 . . . . . 22 ALA CA . 52294 1 57 . 1 . 1 22 22 ALA CB C 13 24.269 0.3 . 1 . . . . . 22 ALA CB . 52294 1 58 . 1 . 1 22 22 ALA N N 15 116.730 0.3 . 1 . . . . . 22 ALA N . 52294 1 59 . 1 . 1 23 23 ALA H H 1 8.342 0.300 . 1 . . . . . 23 ALA H . 52294 1 60 . 1 . 1 23 23 ALA CA C 13 52.610 0.3 . 1 . . . . . 23 ALA CA . 52294 1 61 . 1 . 1 23 23 ALA CB C 13 18.518 0.3 . 1 . . . . . 23 ALA CB . 52294 1 62 . 1 . 1 23 23 ALA N N 15 114.838 0.3 . 1 . . . . . 23 ALA N . 52294 1 63 . 1 . 1 24 24 GLY H H 1 7.016 0.300 . 1 . . . . . 24 GLY H . 52294 1 64 . 1 . 1 24 24 GLY CA C 13 44.322 0.3 . 1 . . . . . 24 GLY CA . 52294 1 65 . 1 . 1 24 24 GLY N N 15 99.100 0.3 . 1 . . . . . 24 GLY N . 52294 1 66 . 1 . 1 25 25 PRO CA C 13 63.819 0.3 . 1 . . . . . 25 PRO CA . 52294 1 67 . 1 . 1 25 25 PRO CB C 13 31.501 0.3 . 1 . . . . . 25 PRO CB . 52294 1 68 . 1 . 1 26 26 ASP H H 1 8.632 0.300 . 1 . . . . . 26 ASP H . 52294 1 69 . 1 . 1 26 26 ASP CA C 13 53.140 0.3 . 1 . . . . . 26 ASP CA . 52294 1 70 . 1 . 1 26 26 ASP CB C 13 39.719 0.3 . 1 . . . . . 26 ASP CB . 52294 1 71 . 1 . 1 26 26 ASP N N 15 111.821 0.3 . 1 . . . . . 26 ASP N . 52294 1 72 . 1 . 1 27 27 LYS H H 1 7.099 0.300 . 1 . . . . . 27 LYS H . 52294 1 73 . 1 . 1 27 27 LYS CA C 13 52.108 0.3 . 1 . . . . . 27 LYS CA . 52294 1 74 . 1 . 1 27 27 LYS CB C 13 32.648 0.3 . 1 . . . . . 27 LYS CB . 52294 1 75 . 1 . 1 27 27 LYS N N 15 115.253 0.3 . 1 . . . . . 27 LYS N . 52294 1 76 . 1 . 1 28 28 PRO CA C 13 61.505 0.3 . 1 . . . . . 28 PRO CA . 52294 1 77 . 1 . 1 28 28 PRO CB C 13 31.435 0.3 . 1 . . . . . 28 PRO CB . 52294 1 78 . 1 . 1 29 29 ALA H H 1 8.207 0.300 . 1 . . . . . 29 ALA H . 52294 1 79 . 1 . 1 29 29 ALA CA C 13 51.598 0.3 . 1 . . . . . 29 ALA CA . 52294 1 80 . 1 . 1 29 29 ALA CB C 13 18.560 0.3 . 1 . . . . . 29 ALA CB . 52294 1 81 . 1 . 1 29 29 ALA N N 15 118.429 0.3 . 1 . . . . . 29 ALA N . 52294 1 82 . 1 . 1 30 30 PHE H H 1 8.317 0.300 . 1 . . . . . 30 PHE H . 52294 1 83 . 1 . 1 30 30 PHE CA C 13 61.893 0.3 . 1 . . . . . 30 PHE CA . 52294 1 84 . 1 . 1 30 30 PHE CB C 13 38.747 0.3 . 1 . . . . . 30 PHE CB . 52294 1 85 . 1 . 1 30 30 PHE N N 15 114.903 0.3 . 1 . . . . . 30 PHE N . 52294 1 86 . 1 . 1 31 31 VAL H H 1 7.714 0.300 . 1 . . . . . 31 VAL H . 52294 1 87 . 1 . 1 31 31 VAL CA C 13 58.863 0.3 . 1 . . . . . 31 VAL CA . 52294 1 88 . 1 . 1 31 31 VAL CB C 13 37.186 0.3 . 1 . . . . . 31 VAL CB . 52294 1 89 . 1 . 1 31 31 VAL N N 15 102.319 0.3 . 1 . . . . . 31 VAL N . 52294 1 90 . 1 . 1 32 32 THR H H 1 8.166 0.300 . 1 . . . . . 32 THR H . 52294 1 91 . 1 . 1 32 32 THR CA C 13 60.035 0.3 . 1 . . . . . 32 THR CA . 52294 1 92 . 1 . 1 32 32 THR CB C 13 71.562 0.3 . 1 . . . . . 32 THR CB . 52294 1 93 . 1 . 1 32 32 THR N N 15 110.410 0.3 . 1 . . . . . 32 THR N . 52294 1 94 . 1 . 1 33 33 VAL H H 1 8.316 0.300 . 1 . . . . . 33 VAL H . 52294 1 95 . 1 . 1 33 33 VAL CA C 13 65.894 0.3 . 1 . . . . . 33 VAL CA . 52294 1 96 . 1 . 1 33 33 VAL CB C 13 30.659 0.3 . 1 . . . . . 33 VAL CB . 52294 1 97 . 1 . 1 33 33 VAL N N 15 119.184 0.3 . 1 . . . . . 33 VAL N . 52294 1 98 . 1 . 1 34 34 GLY H H 1 9.164 0.300 . 1 . . . . . 34 GLY H . 52294 1 99 . 1 . 1 34 34 GLY CA C 13 43.882 0.3 . 1 . . . . . 34 GLY CA . 52294 1 100 . 1 . 1 34 34 GLY N N 15 112.589 0.3 . 1 . . . . . 34 GLY N . 52294 1 101 . 1 . 1 35 35 ASP H H 1 8.125 0.300 . 1 . . . . . 35 ASP H . 52294 1 102 . 1 . 1 35 35 ASP CA C 13 54.585 0.3 . 1 . . . . . 35 ASP CA . 52294 1 103 . 1 . 1 35 35 ASP CB C 13 40.837 0.3 . 1 . . . . . 35 ASP CB . 52294 1 104 . 1 . 1 35 35 ASP N N 15 117.568 0.3 . 1 . . . . . 35 ASP N . 52294 1 105 . 1 . 1 36 36 SER H H 1 8.603 0.300 . 1 . . . . . 36 SER H . 52294 1 106 . 1 . 1 36 36 SER CA C 13 57.846 0.3 . 1 . . . . . 36 SER CA . 52294 1 107 . 1 . 1 36 36 SER CB C 13 63.699 0.3 . 1 . . . . . 36 SER CB . 52294 1 108 . 1 . 1 36 36 SER N N 15 112.788 0.3 . 1 . . . . . 36 SER N . 52294 1 109 . 1 . 1 37 37 VAL H H 1 9.247 0.300 . 1 . . . . . 37 VAL H . 52294 1 110 . 1 . 1 37 37 VAL CA C 13 57.854 0.3 . 1 . . . . . 37 VAL CA . 52294 1 111 . 1 . 1 37 37 VAL CB C 13 35.200 0.3 . 1 . . . . . 37 VAL CB . 52294 1 112 . 1 . 1 37 37 VAL N N 15 113.225 0.3 . 1 . . . . . 37 VAL N . 52294 1 113 . 1 . 1 38 38 LYS H H 1 8.016 0.300 . 1 . . . . . 38 LYS H . 52294 1 114 . 1 . 1 38 38 LYS CA C 13 52.316 0.3 . 1 . . . . . 38 LYS CA . 52294 1 115 . 1 . 1 38 38 LYS CB C 13 34.733 0.3 . 1 . . . . . 38 LYS CB . 52294 1 116 . 1 . 1 38 38 LYS N N 15 117.858 0.3 . 1 . . . . . 38 LYS N . 52294 1 117 . 1 . 1 39 39 LYS H H 1 8.951 0.300 . 1 . . . . . 39 LYS H . 52294 1 118 . 1 . 1 39 39 LYS CA C 13 58.095 0.3 . 1 . . . . . 39 LYS CA . 52294 1 119 . 1 . 1 39 39 LYS CB C 13 32.065 0.3 . 1 . . . . . 39 LYS CB . 52294 1 120 . 1 . 1 39 39 LYS N N 15 117.369 0.3 . 1 . . . . . 39 LYS N . 52294 1 121 . 1 . 1 40 40 GLY H H 1 9.111 0.300 . 1 . . . . . 40 GLY H . 52294 1 122 . 1 . 1 40 40 GLY CA C 13 44.469 0.3 . 1 . . . . . 40 GLY CA . 52294 1 123 . 1 . 1 40 40 GLY N N 15 110.907 0.3 . 1 . . . . . 40 GLY N . 52294 1 124 . 1 . 1 41 41 GLN H H 1 8.439 0.300 . 1 . . . . . 41 GLN H . 52294 1 125 . 1 . 1 41 41 GLN CA C 13 55.741 0.3 . 1 . . . . . 41 GLN CA . 52294 1 126 . 1 . 1 41 41 GLN CB C 13 29.711 0.3 . 1 . . . . . 41 GLN CB . 52294 1 127 . 1 . 1 41 41 GLN N N 15 120.155 0.3 . 1 . . . . . 41 GLN N . 52294 1 128 . 1 . 1 42 42 THR H H 1 8.767 0.300 . 1 . . . . . 42 THR H . 52294 1 129 . 1 . 1 42 42 THR CA C 13 65.004 0.3 . 1 . . . . . 42 THR CA . 52294 1 130 . 1 . 1 42 42 THR CB C 13 68.751 0.3 . 1 . . . . . 42 THR CB . 52294 1 131 . 1 . 1 42 42 THR N N 15 119.337 0.3 . 1 . . . . . 42 THR N . 52294 1 132 . 1 . 1 43 43 LEU H H 1 8.808 0.300 . 1 . . . . . 43 LEU H . 52294 1 133 . 1 . 1 43 43 LEU CA C 13 55.314 0.3 . 1 . . . . . 43 LEU CA . 52294 1 134 . 1 . 1 43 43 LEU CB C 13 45.154 0.3 . 1 . . . . . 43 LEU CB . 52294 1 135 . 1 . 1 43 43 LEU N N 15 119.866 0.3 . 1 . . . . . 43 LEU N . 52294 1 136 . 1 . 1 44 44 VAL H H 1 6.813 0.300 . 1 . . . . . 44 VAL H . 52294 1 137 . 1 . 1 44 44 VAL CA C 13 58.013 0.3 . 1 . . . . . 44 VAL CA . 52294 1 138 . 1 . 1 44 44 VAL CB C 13 36.496 0.3 . 1 . . . . . 44 VAL CB . 52294 1 139 . 1 . 1 44 44 VAL N N 15 99.854 0.3 . 1 . . . . . 44 VAL N . 52294 1 140 . 1 . 1 45 45 ILE H H 1 8.644 0.300 . 1 . . . . . 45 ILE H . 52294 1 141 . 1 . 1 45 45 ILE CA C 13 59.110 0.3 . 1 . . . . . 45 ILE CA . 52294 1 142 . 1 . 1 45 45 ILE CB C 13 41.677 0.3 . 1 . . . . . 45 ILE CB . 52294 1 143 . 1 . 1 45 45 ILE N N 15 115.737 0.3 . 1 . . . . . 45 ILE N . 52294 1 144 . 1 . 1 46 46 ILE H H 1 8.947 0.300 . 1 . . . . . 46 ILE H . 52294 1 145 . 1 . 1 46 46 ILE CA C 13 59.116 0.3 . 1 . . . . . 46 ILE CA . 52294 1 146 . 1 . 1 46 46 ILE CB C 13 40.407 0.3 . 1 . . . . . 46 ILE CB . 52294 1 147 . 1 . 1 46 46 ILE N N 15 118.982 0.3 . 1 . . . . . 46 ILE N . 52294 1 148 . 1 . 1 47 47 GLU H H 1 10.053 0.300 . 1 . . . . . 47 GLU H . 52294 1 149 . 1 . 1 47 47 GLU CA C 13 54.955 0.3 . 1 . . . . . 47 GLU CA . 52294 1 150 . 1 . 1 47 47 GLU CB C 13 31.475 0.3 . 1 . . . . . 47 GLU CB . 52294 1 151 . 1 . 1 47 47 GLU N N 15 129.388 0.3 . 1 . . . . . 47 GLU N . 52294 1 152 . 1 . 1 48 48 ALA H H 1 8.713 0.300 . 1 . . . . . 48 ALA H . 52294 1 153 . 1 . 1 48 48 ALA CA C 13 51.547 0.3 . 1 . . . . . 48 ALA CA . 52294 1 154 . 1 . 1 48 48 ALA CB C 13 21.853 0.3 . 1 . . . . . 48 ALA CB . 52294 1 155 . 1 . 1 48 48 ALA N N 15 126.777 0.3 . 1 . . . . . 48 ALA N . 52294 1 156 . 1 . 1 49 49 MET H H 1 9.579 0.300 . 1 . . . . . 49 MET H . 52294 1 157 . 1 . 1 49 49 MET CA C 13 55.841 0.3 . 1 . . . . . 49 MET CA . 52294 1 158 . 1 . 1 49 49 MET CB C 13 29.108 0.3 . 1 . . . . . 49 MET CB . 52294 1 159 . 1 . 1 49 49 MET N N 15 119.617 0.3 . 1 . . . . . 49 MET N . 52294 1 160 . 1 . 1 50 50 LYS H H 1 8.891 0.300 . 1 . . . . . 50 LYS H . 52294 1 161 . 1 . 1 50 50 LYS CA C 13 57.304 0.3 . 1 . . . . . 50 LYS CA . 52294 1 162 . 1 . 1 50 50 LYS CB C 13 29.108 0.3 . 1 . . . . . 50 LYS CB . 52294 1 163 . 1 . 1 50 50 LYS N N 15 103.805 0.3 . 1 . . . . . 50 LYS N . 52294 1 164 . 1 . 1 51 51 VAL H H 1 7.871 0.300 . 1 . . . . . 51 VAL H . 52294 1 165 . 1 . 1 51 51 VAL CA C 13 61.313 0.3 . 1 . . . . . 51 VAL CA . 52294 1 166 . 1 . 1 51 51 VAL CB C 13 33.694 0.3 . 1 . . . . . 51 VAL CB . 52294 1 167 . 1 . 1 51 51 VAL N N 15 117.302 0.3 . 1 . . . . . 51 VAL N . 52294 1 168 . 1 . 1 52 52 MET H H 1 8.617 0.300 . 1 . . . . . 52 MET H . 52294 1 169 . 1 . 1 52 52 MET CA C 13 53.732 0.3 . 1 . . . . . 52 MET CA . 52294 1 170 . 1 . 1 52 52 MET CB C 13 30.960 0.3 . 1 . . . . . 52 MET CB . 52294 1 171 . 1 . 1 52 52 MET N N 15 119.886 0.3 . 1 . . . . . 52 MET N . 52294 1 172 . 1 . 1 53 53 ASN H H 1 8.275 0.300 . 1 . . . . . 53 ASN H . 52294 1 173 . 1 . 1 53 53 ASN CA C 13 52.645 0.3 . 1 . . . . . 53 ASN CA . 52294 1 174 . 1 . 1 53 53 ASN CB C 13 40.410 0.3 . 1 . . . . . 53 ASN CB . 52294 1 175 . 1 . 1 53 53 ASN N N 15 118.483 0.3 . 1 . . . . . 53 ASN N . 52294 1 176 . 1 . 1 54 54 GLU H H 1 9.124 0.300 . 1 . . . . . 54 GLU H . 52294 1 177 . 1 . 1 54 54 GLU CA C 13 56.614 0.3 . 1 . . . . . 54 GLU CA . 52294 1 178 . 1 . 1 54 54 GLU CB C 13 29.137 0.3 . 1 . . . . . 54 GLU CB . 52294 1 179 . 1 . 1 54 54 GLU N N 15 120.379 0.3 . 1 . . . . . 54 GLU N . 52294 1 180 . 1 . 1 55 55 ILE H H 1 8.453 0.300 . 1 . . . . . 55 ILE H . 52294 1 181 . 1 . 1 55 55 ILE CA C 13 54.725 0.3 . 1 . . . . . 55 ILE CA . 52294 1 182 . 1 . 1 55 55 ILE CB C 13 35.310 0.3 . 1 . . . . . 55 ILE CB . 52294 1 183 . 1 . 1 55 55 ILE N N 15 121.939 0.3 . 1 . . . . . 55 ILE N . 52294 1 184 . 1 . 1 56 56 PRO CA C 13 60.382 0.3 . 1 . . . . . 56 PRO CA . 52294 1 185 . 1 . 1 56 56 PRO CB C 13 32.581 0.3 . 1 . . . . . 56 PRO CB . 52294 1 186 . 1 . 1 57 57 ALA H H 1 8.795 0.300 . 1 . . . . . 57 ALA H . 52294 1 187 . 1 . 1 57 57 ALA CA C 13 49.473 0.3 . 1 . . . . . 57 ALA CA . 52294 1 188 . 1 . 1 57 57 ALA CB C 13 16.851 0.3 . 1 . . . . . 57 ALA CB . 52294 1 189 . 1 . 1 57 57 ALA N N 15 117.573 0.3 . 1 . . . . . 57 ALA N . 52294 1 190 . 1 . 1 58 58 PRO CA C 13 63.235 0.3 . 1 . . . . . 58 PRO CA . 52294 1 191 . 1 . 1 58 58 PRO CB C 13 31.640 0.3 . 1 . . . . . 58 PRO CB . 52294 1 192 . 1 . 1 59 59 LYS H H 1 7.113 0.300 . 1 . . . . . 59 LYS H . 52294 1 193 . 1 . 1 59 59 LYS CA C 13 53.553 0.3 . 1 . . . . . 59 LYS CA . 52294 1 194 . 1 . 1 59 59 LYS CB C 13 34.244 0.3 . 1 . . . . . 59 LYS CB . 52294 1 195 . 1 . 1 59 59 LYS N N 15 109.139 0.3 . 1 . . . . . 59 LYS N . 52294 1 196 . 1 . 1 60 60 ASP H H 1 8.194 0.300 . 1 . . . . . 60 ASP H . 52294 1 197 . 1 . 1 60 60 ASP CA C 13 53.089 0.3 . 1 . . . . . 60 ASP CA . 52294 1 198 . 1 . 1 60 60 ASP CB C 13 40.424 0.3 . 1 . . . . . 60 ASP CB . 52294 1 199 . 1 . 1 60 60 ASP N N 15 113.998 0.3 . 1 . . . . . 60 ASP N . 52294 1 200 . 1 . 1 61 61 GLY H H 1 8.193 0.300 . 1 . . . . . 61 GLY H . 52294 1 201 . 1 . 1 61 61 GLY CA C 13 45.856 0.3 . 1 . . . . . 61 GLY CA . 52294 1 202 . 1 . 1 61 61 GLY N N 15 104.699 0.3 . 1 . . . . . 61 GLY N . 52294 1 203 . 1 . 1 62 62 VAL H H 1 8.892 0.300 . 1 . . . . . 62 VAL H . 52294 1 204 . 1 . 1 62 62 VAL CA C 13 59.887 0.3 . 1 . . . . . 62 VAL CA . 52294 1 205 . 1 . 1 62 62 VAL CB C 13 34.901 0.3 . 1 . . . . . 62 VAL CB . 52294 1 206 . 1 . 1 62 62 VAL N N 15 117.077 0.3 . 1 . . . . . 62 VAL N . 52294 1 207 . 1 . 1 63 63 VAL H H 1 8.740 0.300 . 1 . . . . . 63 VAL H . 52294 1 208 . 1 . 1 63 63 VAL CA C 13 62.631 0.3 . 1 . . . . . 63 VAL CA . 52294 1 209 . 1 . 1 63 63 VAL CB C 13 31.334 0.3 . 1 . . . . . 63 VAL CB . 52294 1 210 . 1 . 1 63 63 VAL N N 15 122.287 0.3 . 1 . . . . . 63 VAL N . 52294 1 211 . 1 . 1 64 64 THR H H 1 8.891 0.300 . 1 . . . . . 64 THR H . 52294 1 212 . 1 . 1 64 64 THR CA C 13 61.359 0.3 . 1 . . . . . 64 THR CA . 52294 1 213 . 1 . 1 64 64 THR CB C 13 69.443 0.3 . 1 . . . . . 64 THR CB . 52294 1 214 . 1 . 1 64 64 THR N N 15 116.050 0.3 . 1 . . . . . 64 THR N . 52294 1 215 . 1 . 1 65 65 GLU H H 1 7.359 0.300 . 1 . . . . . 65 GLU H . 52294 1 216 . 1 . 1 65 65 GLU CA C 13 56.271 0.3 . 1 . . . . . 65 GLU CA . 52294 1 217 . 1 . 1 65 65 GLU CB C 13 34.002 0.3 . 1 . . . . . 65 GLU CB . 52294 1 218 . 1 . 1 65 65 GLU N N 15 115.596 0.3 . 1 . . . . . 65 GLU N . 52294 1 219 . 1 . 1 66 66 ILE H H 1 8.973 0.300 . 1 . . . . . 66 ILE H . 52294 1 220 . 1 . 1 66 66 ILE CA C 13 62.122 0.3 . 1 . . . . . 66 ILE CA . 52294 1 221 . 1 . 1 66 66 ILE CB C 13 39.313 0.3 . 1 . . . . . 66 ILE CB . 52294 1 222 . 1 . 1 66 66 ILE N N 15 121.869 0.3 . 1 . . . . . 66 ILE N . 52294 1 223 . 1 . 1 67 67 LEU H H 1 8.166 0.300 . 1 . . . . . 67 LEU H . 52294 1 224 . 1 . 1 67 67 LEU CA C 13 56.736 0.3 . 1 . . . . . 67 LEU CA . 52294 1 225 . 1 . 1 67 67 LEU CB C 13 42.091 0.3 . 1 . . . . . 67 LEU CB . 52294 1 226 . 1 . 1 67 67 LEU N N 15 121.869 0.3 . 1 . . . . . 67 LEU N . 52294 1 227 . 1 . 1 68 68 VAL H H 1 6.894 0.300 . 1 . . . . . 68 VAL H . 52294 1 228 . 1 . 1 68 68 VAL CA C 13 57.865 0.3 . 1 . . . . . 68 VAL CA . 52294 1 229 . 1 . 1 68 68 VAL CB C 13 35.210 0.3 . 1 . . . . . 68 VAL CB . 52294 1 230 . 1 . 1 68 68 VAL N N 15 104.994 0.3 . 1 . . . . . 68 VAL N . 52294 1 231 . 1 . 1 69 69 SER H H 1 8.577 0.300 . 1 . . . . . 69 SER H . 52294 1 232 . 1 . 1 69 69 SER CA C 13 56.324 0.3 . 1 . . . . . 69 SER CA . 52294 1 233 . 1 . 1 69 69 SER CB C 13 65.466 0.3 . 1 . . . . . 69 SER CB . 52294 1 234 . 1 . 1 69 69 SER N N 15 111.265 0.3 . 1 . . . . . 69 SER N . 52294 1 235 . 1 . 1 70 70 ASN H H 1 8.617 0.300 . 1 . . . . . 70 ASN H . 52294 1 236 . 1 . 1 70 70 ASN CA C 13 55.981 0.3 . 1 . . . . . 70 ASN CA . 52294 1 237 . 1 . 1 70 70 ASN CB C 13 39.558 0.3 . 1 . . . . . 70 ASN CB . 52294 1 238 . 1 . 1 70 70 ASN N N 15 114.087 0.3 . 1 . . . . . 70 ASN N . 52294 1 239 . 1 . 1 71 71 GLU H H 1 8.945 0.300 . 1 . . . . . 71 GLU H . 52294 1 240 . 1 . 1 71 71 GLU CA C 13 58.109 0.3 . 1 . . . . . 71 GLU CA . 52294 1 241 . 1 . 1 71 71 GLU CB C 13 26.789 0.3 . 1 . . . . . 71 GLU CB . 52294 1 242 . 1 . 1 71 71 GLU N N 15 115.887 0.3 . 1 . . . . . 71 GLU N . 52294 1 243 . 1 . 1 72 72 GLU H H 1 7.359 0.300 . 1 . . . . . 72 GLU H . 52294 1 244 . 1 . 1 72 72 GLU CA C 13 56.375 0.3 . 1 . . . . . 72 GLU CA . 52294 1 245 . 1 . 1 72 72 GLU CB C 13 31.370 0.3 . 1 . . . . . 72 GLU CB . 52294 1 246 . 1 . 1 72 72 GLU N N 15 117.511 0.3 . 1 . . . . . 72 GLU N . 52294 1 247 . 1 . 1 73 73 MET H H 1 8.508 0.300 . 1 . . . . . 73 MET H . 52294 1 248 . 1 . 1 73 73 MET CA C 13 55.011 0.3 . 1 . . . . . 73 MET CA . 52294 1 249 . 1 . 1 73 73 MET CB C 13 31.476 0.3 . 1 . . . . . 73 MET CB . 52294 1 250 . 1 . 1 73 73 MET N N 15 121.291 0.3 . 1 . . . . . 73 MET N . 52294 1 251 . 1 . 1 74 74 VAL H H 1 9.288 0.300 . 1 . . . . . 74 VAL H . 52294 1 252 . 1 . 1 74 74 VAL CA C 13 58.739 0.3 . 1 . . . . . 74 VAL CA . 52294 1 253 . 1 . 1 74 74 VAL CB C 13 34.901 0.3 . 1 . . . . . 74 VAL CB . 52294 1 254 . 1 . 1 74 74 VAL N N 15 115.737 0.3 . 1 . . . . . 74 VAL N . 52294 1 255 . 1 . 1 75 75 GLU H H 1 7.413 0.300 . 1 . . . . . 75 GLU H . 52294 1 256 . 1 . 1 75 75 GLU CA C 13 53.726 0.3 . 1 . . . . . 75 GLU CA . 52294 1 257 . 1 . 1 75 75 GLU CB C 13 31.339 0.3 . 1 . . . . . 75 GLU CB . 52294 1 258 . 1 . 1 75 75 GLU N N 15 115.172 0.3 . 1 . . . . . 75 GLU N . 52294 1 259 . 1 . 1 76 76 PHE H H 1 7.823 0.300 . 1 . . . . . 76 PHE H . 52294 1 260 . 1 . 1 76 76 PHE CA C 13 59.616 0.3 . 1 . . . . . 76 PHE CA . 52294 1 261 . 1 . 1 76 76 PHE CB C 13 38.830 0.3 . 1 . . . . . 76 PHE CB . 52294 1 262 . 1 . 1 76 76 PHE N N 15 115.391 0.3 . 1 . . . . . 76 PHE N . 52294 1 263 . 1 . 1 77 77 GLY H H 1 8.713 0.300 . 1 . . . . . 77 GLY H . 52294 1 264 . 1 . 1 77 77 GLY CA C 13 44.372 0.3 . 1 . . . . . 77 GLY CA . 52294 1 265 . 1 . 1 77 77 GLY N N 15 111.953 0.3 . 1 . . . . . 77 GLY N . 52294 1 266 . 1 . 1 78 78 LYS H H 1 7.356 0.300 . 1 . . . . . 78 LYS H . 52294 1 267 . 1 . 1 78 78 LYS CA C 13 55.212 0.3 . 1 . . . . . 78 LYS CA . 52294 1 268 . 1 . 1 78 78 LYS CB C 13 33.862 0.3 . 1 . . . . . 78 LYS CB . 52294 1 269 . 1 . 1 78 78 LYS N N 15 116.745 0.3 . 1 . . . . . 78 LYS N . 52294 1 270 . 1 . 1 79 79 GLY H H 1 8.906 0.300 . 1 . . . . . 79 GLY H . 52294 1 271 . 1 . 1 79 79 GLY CA C 13 46.853 0.3 . 1 . . . . . 79 GLY CA . 52294 1 272 . 1 . 1 79 79 GLY N N 15 110.244 0.3 . 1 . . . . . 79 GLY N . 52294 1 273 . 1 . 1 80 80 LEU H H 1 8.925 0.300 . 1 . . . . . 80 LEU H . 52294 1 274 . 1 . 1 80 80 LEU CA C 13 55.767 0.3 . 1 . . . . . 80 LEU CA . 52294 1 275 . 1 . 1 80 80 LEU CB C 13 44.920 0.3 . 1 . . . . . 80 LEU CB . 52294 1 276 . 1 . 1 80 80 LEU N N 15 118.009 0.3 . 1 . . . . . 80 LEU N . 52294 1 277 . 1 . 1 81 81 VAL H H 1 6.881 0.300 . 1 . . . . . 81 VAL H . 52294 1 278 . 1 . 1 81 81 VAL CA C 13 58.738 0.3 . 1 . . . . . 81 VAL CA . 52294 1 279 . 1 . 1 81 81 VAL CB C 13 37.511 0.3 . 1 . . . . . 81 VAL CB . 52294 1 280 . 1 . 1 81 81 VAL N N 15 107.866 0.3 . 1 . . . . . 81 VAL N . 52294 1 281 . 1 . 1 82 82 ARG H H 1 8.863 0.300 . 1 . . . . . 82 ARG H . 52294 1 282 . 1 . 1 82 82 ARG CA C 13 54.735 0.3 . 1 . . . . . 82 ARG CA . 52294 1 283 . 1 . 1 82 82 ARG CB C 13 34.112 0.3 . 1 . . . . . 82 ARG CB . 52294 1 284 . 1 . 1 82 82 ARG N N 15 122.517 0.3 . 1 . . . . . 82 ARG N . 52294 1 285 . 1 . 1 83 83 ILE H H 1 8.522 0.300 . 1 . . . . . 83 ILE H . 52294 1 286 . 1 . 1 83 83 ILE CA C 13 58.852 0.3 . 1 . . . . . 83 ILE CA . 52294 1 287 . 1 . 1 83 83 ILE CB C 13 41.412 0.3 . 1 . . . . . 83 ILE CB . 52294 1 288 . 1 . 1 83 83 ILE N N 15 119.756 0.3 . 1 . . . . . 83 ILE N . 52294 1 289 . 1 . 1 84 84 LYS H H 1 9.397 0.300 . 1 . . . . . 84 LYS H . 52294 1 290 . 1 . 1 84 84 LYS CA C 13 57.346 0.3 . 1 . . . . . 84 LYS CA . 52294 1 291 . 1 . 1 84 84 LYS CB C 13 35.050 0.3 . 1 . . . . . 84 LYS CB . 52294 1 292 . 1 . 1 84 84 LYS N N 15 130.376 0.3 . 1 . . . . . 84 LYS N . 52294 1 stop_ save_