data_52295 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52295 _Entry.Title ; Backbone chemical shift assignment of holo-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 . . . . 52295 2 'Vinod kumar' Meena . . . . 52295 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52295 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 89 52295 '15N chemical shifts' 71 52295 '1H chemical shifts' 71 52295 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 . 52295 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52294 'apo- Biotin carboxyl carrier protein (BCCP) domain of Streptococcus pneumoniae d39' 52295 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52295 _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 holo-Biotin carboxyl carrier protein (BCCP) 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 . . . . 52295 1 2 'Vinod kumar' Meena . . . . 52295 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52295 _Assembly.ID 1 _Assembly.Name holo-SpBCCP80 _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 SpBCCP80 1 $entity_1 . . yes native no no . . . 52295 1 2 BIOTIN 2 $entity_BTN . . no native no no . . . 52295 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52295 _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 . 52295 1 2 . SER . 52295 1 3 . HIS . 52295 1 4 . MET . 52295 1 5 . ALA . 52295 1 6 . THR . 52295 1 7 . GLU . 52295 1 8 . GLY . 52295 1 9 . ASN . 52295 1 10 . LEU . 52295 1 11 . VAL . 52295 1 12 . GLU . 52295 1 13 . SER . 52295 1 14 . PRO . 52295 1 15 . LEU . 52295 1 16 . VAL . 52295 1 17 . GLY . 52295 1 18 . VAL . 52295 1 19 . VAL . 52295 1 20 . TYR . 52295 1 21 . LEU . 52295 1 22 . ALA . 52295 1 23 . ALA . 52295 1 24 . GLY . 52295 1 25 . PRO . 52295 1 26 . ASP . 52295 1 27 . LYS . 52295 1 28 . PRO . 52295 1 29 . ALA . 52295 1 30 . PHE . 52295 1 31 . VAL . 52295 1 32 . THR . 52295 1 33 . VAL . 52295 1 34 . GLY . 52295 1 35 . ASP . 52295 1 36 . SER . 52295 1 37 . VAL . 52295 1 38 . LYS . 52295 1 39 . LYS . 52295 1 40 . GLY . 52295 1 41 . GLN . 52295 1 42 . THR . 52295 1 43 . LEU . 52295 1 44 . VAL . 52295 1 45 . ILE . 52295 1 46 . ILE . 52295 1 47 . GLU . 52295 1 48 . ALA . 52295 1 49 . MET . 52295 1 50 . LYS . 52295 1 51 . VAL . 52295 1 52 . MET . 52295 1 53 . ASN . 52295 1 54 . GLU . 52295 1 55 . ILE . 52295 1 56 . PRO . 52295 1 57 . ALA . 52295 1 58 . PRO . 52295 1 59 . LYS . 52295 1 60 . ASP . 52295 1 61 . GLY . 52295 1 62 . VAL . 52295 1 63 . VAL . 52295 1 64 . THR . 52295 1 65 . GLU . 52295 1 66 . ILE . 52295 1 67 . LEU . 52295 1 68 . VAL . 52295 1 69 . SER . 52295 1 70 . ASN . 52295 1 71 . GLU . 52295 1 72 . GLU . 52295 1 73 . MET . 52295 1 74 . VAL . 52295 1 75 . GLU . 52295 1 76 . PHE . 52295 1 77 . GLY . 52295 1 78 . LYS . 52295 1 79 . GLY . 52295 1 80 . LEU . 52295 1 81 . VAL . 52295 1 82 . ARG . 52295 1 83 . ILE . 52295 1 84 . LYS . 52295 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 52295 1 . SER 2 2 52295 1 . HIS 3 3 52295 1 . MET 4 4 52295 1 . ALA 5 5 52295 1 . THR 6 6 52295 1 . GLU 7 7 52295 1 . GLY 8 8 52295 1 . ASN 9 9 52295 1 . LEU 10 10 52295 1 . VAL 11 11 52295 1 . GLU 12 12 52295 1 . SER 13 13 52295 1 . PRO 14 14 52295 1 . LEU 15 15 52295 1 . VAL 16 16 52295 1 . GLY 17 17 52295 1 . VAL 18 18 52295 1 . VAL 19 19 52295 1 . TYR 20 20 52295 1 . LEU 21 21 52295 1 . ALA 22 22 52295 1 . ALA 23 23 52295 1 . GLY 24 24 52295 1 . PRO 25 25 52295 1 . ASP 26 26 52295 1 . LYS 27 27 52295 1 . PRO 28 28 52295 1 . ALA 29 29 52295 1 . PHE 30 30 52295 1 . VAL 31 31 52295 1 . THR 32 32 52295 1 . VAL 33 33 52295 1 . GLY 34 34 52295 1 . ASP 35 35 52295 1 . SER 36 36 52295 1 . VAL 37 37 52295 1 . LYS 38 38 52295 1 . LYS 39 39 52295 1 . GLY 40 40 52295 1 . GLN 41 41 52295 1 . THR 42 42 52295 1 . LEU 43 43 52295 1 . VAL 44 44 52295 1 . ILE 45 45 52295 1 . ILE 46 46 52295 1 . GLU 47 47 52295 1 . ALA 48 48 52295 1 . MET 49 49 52295 1 . LYS 50 50 52295 1 . VAL 51 51 52295 1 . MET 52 52 52295 1 . ASN 53 53 52295 1 . GLU 54 54 52295 1 . ILE 55 55 52295 1 . PRO 56 56 52295 1 . ALA 57 57 52295 1 . PRO 58 58 52295 1 . LYS 59 59 52295 1 . ASP 60 60 52295 1 . GLY 61 61 52295 1 . VAL 62 62 52295 1 . VAL 63 63 52295 1 . THR 64 64 52295 1 . GLU 65 65 52295 1 . ILE 66 66 52295 1 . LEU 67 67 52295 1 . VAL 68 68 52295 1 . SER 69 69 52295 1 . ASN 70 70 52295 1 . GLU 71 71 52295 1 . GLU 72 72 52295 1 . MET 73 73 52295 1 . VAL 74 74 52295 1 . GLU 75 75 52295 1 . PHE 76 76 52295 1 . GLY 77 77 52295 1 . LYS 78 78 52295 1 . GLY 79 79 52295 1 . LEU 80 80 52295 1 . VAL 81 81 52295 1 . ARG 82 82 52295 1 . ILE 83 83 52295 1 . LYS 84 84 52295 1 stop_ save_ save_entity_BTN _Entity.Sf_category entity _Entity.Sf_framecode entity_BTN _Entity.Entry_ID 52295 _Entity.ID 2 _Entity.BMRB_code BTN _Entity.Name entity_BTN _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID BTN _Entity.Nonpolymer_comp_label $chem_comp_BTN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 244.311 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BIOTIN BMRB 52295 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BIOTIN BMRB 52295 2 BTN 'Three letter code' 52295 2 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 1 BTN $chem_comp_BTN 52295 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 52295 _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 . . . . . . . . . . . . 52295 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 52295 _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 . . . 52295 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BTN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BTN _Chem_comp.Entry_ID 52295 _Chem_comp.ID BTN _Chem_comp.Provenance PDB _Chem_comp.Name BIOTIN _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BTN _Chem_comp.PDB_code BTN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BTN _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N2 O3 S' _Chem_comp.Formula_weight 244.311 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DF8 _Chem_comp.Processing_site RCSB _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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 SMILES 'OpenEye OEToolkits' 1.7.6 52295 BTN C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 52295 BTN InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 InChI InChI 1.03 52295 BTN O=C1NC2C(SCC2N1)CCCCC(=O)O SMILES ACDLabs 12.01 52295 BTN OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 SMILES_CANONICAL CACTVS 3.385 52295 BTN OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12 SMILES CACTVS 3.385 52295 BTN YBJHBAHKTGYVGT-ZKWXMUAHSA-N InChIKey InChI 1.03 52295 BTN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 52295 BTN '5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 52295 BTN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 32.564 . 18.139 . 14.071 . 5.089 -0.280 0.173 1 . 52295 BTN O11 O11 O11 O11 . O . . N 0 . . . 1 N N . . . . 33.426 . 17.463 . 13.473 . 4.956 -1.473 0.030 2 . 52295 BTN O12 O12 O12 O12 . O . . N 0 . . . 1 N Y . . . . 32.532 . 19.392 . 13.966 . 6.299 0.233 0.444 3 . 52295 BTN C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 31.599 . 17.450 . 14.962 . 3.896 0.631 0.039 4 . 52295 BTN C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 31.226 . 16.046 . 14.560 . 2.651 -0.200 -0.276 5 . 52295 BTN C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 30.516 . 16.036 . 13.200 . 1.440 0.725 -0.412 6 . 52295 BTN C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 30.016 . 14.626 . 12.822 . 0.196 -0.106 -0.727 7 . 52295 BTN C2 C2 C2 C2 . C . . S 0 . . . 1 N N . . . . 29.208 . 14.551 . 11.545 . -1.015 0.819 -0.863 8 . 52295 BTN S1 S1 S1 S1 . S . . N 0 . . . 1 N N . . . . 27.511 . 15.228 . 11.703 . -1.419 1.604 0.751 9 . 52295 BTN C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 27.167 . 14.650 . 10.023 . -3.205 1.827 0.371 10 . 52295 BTN C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . 27.736 . 13.248 . 9.974 . -3.530 0.581 -0.476 11 . 52295 BTN N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 26.885 . 12.181 . 10.497 . -3.970 -0.507 0.412 12 . 52295 BTN C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . 27.458 . 11.546 . 11.529 . -3.141 -1.549 0.271 13 . 52295 BTN O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 26.977 . 10.602 . 12.205 . -3.271 -2.589 0.888 14 . 52295 BTN N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 28.648 . 12.121 . 11.821 . -2.154 -1.343 -0.612 15 . 52295 BTN C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . 28.967 . 13.206 . 10.901 . -2.289 0.010 -1.175 16 . 52295 BTN HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N Y . . . . 33.233 . 19.680 . 13.393 . 7.034 -0.391 0.517 17 . 52295 BTN H101 H101 H101 H101 . H . . N 0 . . . 0 N N . . . . 32.040 . 17.407 . 15.969 . 3.745 1.171 0.974 18 . 52295 BTN H102 H102 H102 H102 . H . . N 0 . . . 0 N N . . . . 30.677 . 18.050 . 14.990 . 4.071 1.343 -0.767 19 . 52295 BTN H91 H91 H91 H91 . H . . N 0 . . . 1 N N . . . . 32.139 . 15.436 . 14.494 . 2.802 -0.740 -1.211 20 . 52295 BTN H92 H92 H92 H92 . H . . N 0 . . . 1 N N . . . . 30.554 . 15.620 . 15.320 . 2.476 -0.912 0.530 21 . 52295 BTN H81 H81 H81 H81 . H . . N 0 . . . 1 N N . . . . 29.655 . 16.719 . 13.243 . 1.289 1.265 0.523 22 . 52295 BTN H82 H82 H82 H82 . H . . N 0 . . . 1 N N . . . . 31.220 . 16.382 . 12.429 . 1.616 1.437 -1.218 23 . 52295 BTN H71 H71 H71 H71 . H . . N 0 . . . 1 N N . . . . 30.894 . 13.973 . 12.709 . 0.346 -0.646 -1.662 24 . 52295 BTN H72 H72 H72 H72 . H . . N 0 . . . 1 N N . . . . 29.387 . 14.256 . 13.645 . 0.020 -0.818 0.079 25 . 52295 BTN H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 29.696 . 15.198 . 10.801 . -0.838 1.576 -1.627 26 . 52295 BTN H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 26.084 . 14.636 . 9.832 . -3.797 1.837 1.286 27 . 52295 BTN H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 27.662 . 15.295 . 9.282 . -3.367 2.738 -0.205 28 . 52295 BTN H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 28.050 . 13.015 . 8.946 . -4.307 0.812 -1.205 29 . 52295 BTN HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 25.984 . 11.952 . 10.129 . -4.738 -0.474 1.004 30 . 52295 BTN HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 29.237 . 11.836 . 12.577 . -1.462 -1.982 -0.843 31 . 52295 BTN H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 29.848 . 12.935 . 10.301 . -2.451 -0.038 -2.252 32 . 52295 BTN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C11 O11 N N 1 . 52295 BTN 2 . SING C11 O12 N N 2 . 52295 BTN 3 . SING C11 C10 N N 3 . 52295 BTN 4 . SING O12 HO2 N N 4 . 52295 BTN 5 . SING C10 C9 N N 5 . 52295 BTN 6 . SING C10 H101 N N 6 . 52295 BTN 7 . SING C10 H102 N N 7 . 52295 BTN 8 . SING C9 C8 N N 8 . 52295 BTN 9 . SING C9 H91 N N 9 . 52295 BTN 10 . SING C9 H92 N N 10 . 52295 BTN 11 . SING C8 C7 N N 11 . 52295 BTN 12 . SING C8 H81 N N 12 . 52295 BTN 13 . SING C8 H82 N N 13 . 52295 BTN 14 . SING C7 C2 N N 14 . 52295 BTN 15 . SING C7 H71 N N 15 . 52295 BTN 16 . SING C7 H72 N N 16 . 52295 BTN 17 . SING C2 S1 N N 17 . 52295 BTN 18 . SING C2 C4 N N 18 . 52295 BTN 19 . SING C2 H2 N N 19 . 52295 BTN 20 . SING S1 C6 N N 20 . 52295 BTN 21 . SING C6 C5 N N 21 . 52295 BTN 22 . SING C6 H61 N N 22 . 52295 BTN 23 . SING C6 H62 N N 23 . 52295 BTN 24 . SING C5 N1 N N 24 . 52295 BTN 25 . SING C5 C4 N N 25 . 52295 BTN 26 . SING C5 H5 N N 26 . 52295 BTN 27 . SING N1 C3 N N 27 . 52295 BTN 28 . SING N1 HN1 N N 28 . 52295 BTN 29 . DOUB C3 O3 N N 29 . 52295 BTN 30 . SING C3 N2 N N 30 . 52295 BTN 31 . SING N2 C4 N N 31 . 52295 BTN 32 . SING N2 HN2 N N 32 . 52295 BTN 33 . SING C4 H4 N N 33 . 52295 BTN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52295 _Sample.ID 1 _Sample.Name holo-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 SpBCCP80 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.5 . . mM . . . . 52295 1 2 'Tris HCl buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 52295 1 3 'soduim chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52295 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 52295 _Sample_condition_list.ID 1 _Sample_condition_list.Name '20 mM Tris-HCl, 100 mM sodium chloride' _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 52295 1 pH 8.5 . pH 52295 1 pressure 1 . atm 52295 1 temperature 293 . K 52295 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52295 _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' . 52295 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52295 _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 . 52295 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 52295 _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 52295 _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 . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52295 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52295 1 3 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52295 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 52295 _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 na indirect 0.251449530 . . . . . 52295 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52295 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 52295 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 52295 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name holo-SpBCCP80 _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' . . . 52295 1 2 '3D HNCA' . . . 52295 1 3 '3D C(CO)NH' . . . 52295 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 . . 52295 1 2 $software_2 . . 52295 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 9 9 ASN H H 1 8.370 0.020 . 1 . . . . . 9 ASN H . 52295 1 2 . 1 . 1 9 9 ASN CA C 13 52.218 0.3 . 1 . . . . . 9 ASN CA . 52295 1 3 . 1 . 1 9 9 ASN N N 15 113.367 0.3 . 1 . . . . . 9 ASN N . 52295 1 4 . 1 . 1 10 10 LEU H H 1 8.716 0.020 . 1 . . . . . 10 LEU H . 52295 1 5 . 1 . 1 10 10 LEU CA C 13 54.351 0.3 . 1 . . . . . 10 LEU CA . 52295 1 6 . 1 . 1 10 10 LEU N N 15 119.308 0.3 . 1 . . . . . 10 LEU N . 52295 1 7 . 1 . 1 11 11 VAL H H 1 8.823 0.020 . 1 . . . . . 11 VAL H . 52295 1 8 . 1 . 1 11 11 VAL CA C 13 61.876 0.3 . 1 . . . . . 11 VAL CA . 52295 1 9 . 1 . 1 11 11 VAL N N 15 121.640 0.3 . 1 . . . . . 11 VAL N . 52295 1 10 . 1 . 1 12 12 GLU H H 1 8.794 0.020 . 1 . . . . . 12 GLU H . 52295 1 11 . 1 . 1 12 12 GLU CA C 13 53.753 0.3 . 1 . . . . . 12 GLU CA . 52295 1 12 . 1 . 1 12 12 GLU N N 15 124.210 0.3 . 1 . . . . . 12 GLU N . 52295 1 13 . 1 . 1 13 13 SER H H 1 8.686 0.020 . 1 . . . . . 13 SER H . 52295 1 14 . 1 . 1 13 13 SER CA C 13 55.861 0.3 . 1 . . . . . 13 SER CA . 52295 1 15 . 1 . 1 13 13 SER N N 15 109.353 0.3 . 1 . . . . . 13 SER N . 52295 1 16 . 1 . 1 14 14 PRO CA C 13 62.704 0.3 . 1 . . . . . 14 PRO CA . 52295 1 17 . 1 . 1 14 14 PRO CB C 13 31.786 0.3 . 1 . . . . . 14 PRO CB . 52295 1 18 . 1 . 1 14 14 PRO CG C 13 26.797 0.3 . 1 . . . . . 14 PRO CG . 52295 1 19 . 1 . 1 14 14 PRO CD C 13 47.218 0.3 . 1 . . . . . 14 PRO CD . 52295 1 20 . 1 . 1 15 15 LEU H H 1 7.580 0.020 . 1 . . . . . 15 LEU H . 52295 1 21 . 1 . 1 15 15 LEU CA C 13 54.092 0.3 . 1 . . . . . 15 LEU CA . 52295 1 22 . 1 . 1 15 15 LEU N N 15 114.882 0.3 . 1 . . . . . 15 LEU N . 52295 1 23 . 1 . 1 16 16 VAL H H 1 7.565 0.020 . 1 . . . . . 16 VAL H . 52295 1 24 . 1 . 1 16 16 VAL CA C 13 60.368 0.3 . 1 . . . . . 16 VAL CA . 52295 1 25 . 1 . 1 16 16 VAL N N 15 115.336 0.3 . 1 . . . . . 16 VAL N . 52295 1 26 . 1 . 1 17 17 GLY H H 1 8.023 0.020 . 1 . . . . . 17 GLY H . 52295 1 27 . 1 . 1 17 17 GLY CA C 13 45.340 0.3 . 1 . . . . . 17 GLY CA . 52295 1 28 . 1 . 1 17 17 GLY N N 15 109.183 0.3 . 1 . . . . . 17 GLY N . 52295 1 29 . 1 . 1 18 18 VAL H H 1 8.481 0.020 . 1 . . . . . 18 VAL H . 52295 1 30 . 1 . 1 18 18 VAL CA C 13 61.530 0.3 . 1 . . . . . 18 VAL CA . 52295 1 31 . 1 . 1 18 18 VAL N N 15 117.782 0.3 . 1 . . . . . 18 VAL N . 52295 1 32 . 1 . 1 19 19 VAL H H 1 8.825 0.020 . 1 . . . . . 19 VAL H . 52295 1 33 . 1 . 1 19 19 VAL CA C 13 61.045 0.3 . 1 . . . . . 19 VAL CA . 52295 1 34 . 1 . 1 19 19 VAL N N 15 123.346 0.3 . 1 . . . . . 19 VAL N . 52295 1 35 . 1 . 1 20 20 TYR H H 1 9.382 0.020 . 1 . . . . . 20 TYR H . 52295 1 36 . 1 . 1 20 20 TYR CA C 13 57.112 0.3 . 1 . . . . . 20 TYR CA . 52295 1 37 . 1 . 1 20 20 TYR N N 15 119.168 0.3 . 1 . . . . . 20 TYR N . 52295 1 38 . 1 . 1 21 21 LEU H H 1 8.249 0.020 . 1 . . . . . 21 LEU H . 52295 1 39 . 1 . 1 21 21 LEU CA C 13 54.841 0.3 . 1 . . . . . 21 LEU CA . 52295 1 40 . 1 . 1 21 21 LEU N N 15 114.274 0.3 . 1 . . . . . 21 LEU N . 52295 1 41 . 1 . 1 22 22 ALA H H 1 8.113 0.020 . 1 . . . . . 22 ALA H . 52295 1 42 . 1 . 1 22 22 ALA CA C 13 49.848 0.3 . 1 . . . . . 22 ALA CA . 52295 1 43 . 1 . 1 22 22 ALA N N 15 115.172 0.3 . 1 . . . . . 22 ALA N . 52295 1 44 . 1 . 1 23 23 ALA H H 1 8.125 0.020 . 1 . . . . . 23 ALA H . 52295 1 45 . 1 . 1 23 23 ALA CA C 13 52.594 0.3 . 1 . . . . . 23 ALA CA . 52295 1 46 . 1 . 1 23 23 ALA N N 15 114.348 0.3 . 1 . . . . . 23 ALA N . 52295 1 47 . 1 . 1 24 24 GLY H H 1 7.114 0.020 . 1 . . . . . 24 GLY H . 52295 1 48 . 1 . 1 24 24 GLY CA C 13 44.200 0.3 . 1 . . . . . 24 GLY CA . 52295 1 49 . 1 . 1 24 24 GLY N N 15 99.392 0.3 . 1 . . . . . 24 GLY N . 52295 1 50 . 1 . 1 25 25 PRO CA C 13 64.003 0.3 . 1 . . . . . 25 PRO CA . 52295 1 51 . 1 . 1 25 25 PRO CB C 13 32.135 0.3 . 1 . . . . . 25 PRO CB . 52295 1 52 . 1 . 1 25 25 PRO CG C 13 27.493 0.3 . 1 . . . . . 25 PRO CG . 52295 1 53 . 1 . 1 25 25 PRO CD C 13 49.307 0.3 . 1 . . . . . 25 PRO CD . 52295 1 54 . 1 . 1 26 26 ASP H H 1 8.549 0.020 . 1 . . . . . 26 ASP H . 52295 1 55 . 1 . 1 26 26 ASP CA C 13 52.936 0.3 . 1 . . . . . 26 ASP CA . 52295 1 56 . 1 . 1 26 26 ASP N N 15 111.339 0.3 . 1 . . . . . 26 ASP N . 52295 1 57 . 1 . 1 27 27 LYS H H 1 7.086 0.020 . 1 . . . . . 27 LYS H . 52295 1 58 . 1 . 1 27 27 LYS CA C 13 52.457 0.3 . 1 . . . . . 27 LYS CA . 52295 1 59 . 1 . 1 27 27 LYS N N 15 115.496 0.3 . 1 . . . . . 27 LYS N . 52295 1 60 . 1 . 1 28 28 PRO CA C 13 61.580 0.3 . 1 . . . . . 28 PRO CA . 52295 1 61 . 1 . 1 28 28 PRO CB C 13 32.135 0.3 . 1 . . . . . 28 PRO CB . 52295 1 62 . 1 . 1 28 28 PRO CG C 13 27.725 0.3 . 1 . . . . . 28 PRO CG . 52295 1 63 . 1 . 1 28 28 PRO CD C 13 50.235 0.3 . 1 . . . . . 28 PRO CD . 52295 1 64 . 1 . 1 29 29 ALA H H 1 8.166 0.020 . 1 . . . . . 29 ALA H . 52295 1 65 . 1 . 1 29 29 ALA CA C 13 51.711 0.3 . 1 . . . . . 29 ALA CA . 52295 1 66 . 1 . 1 29 29 ALA N N 15 118.430 0.3 . 1 . . . . . 29 ALA N . 52295 1 67 . 1 . 1 30 30 PHE H H 1 8.535 0.020 . 1 . . . . . 30 PHE H . 52295 1 68 . 1 . 1 30 30 PHE CA C 13 62.226 0.3 . 1 . . . . . 30 PHE CA . 52295 1 69 . 1 . 1 30 30 PHE N N 15 114.802 0.3 . 1 . . . . . 30 PHE N . 52295 1 70 . 1 . 1 31 31 VAL H H 1 7.688 0.020 . 1 . . . . . 31 VAL H . 52295 1 71 . 1 . 1 31 31 VAL CA C 13 58.737 0.3 . 1 . . . . . 31 VAL CA . 52295 1 72 . 1 . 1 31 31 VAL N N 15 102.167 0.3 . 1 . . . . . 31 VAL N . 52295 1 73 . 1 . 1 32 32 THR H H 1 8.166 0.020 . 1 . . . . . 32 THR H . 52295 1 74 . 1 . 1 32 32 THR CA C 13 59.956 0.3 . 1 . . . . . 32 THR CA . 52295 1 75 . 1 . 1 32 32 THR N N 15 110.081 0.3 . 1 . . . . . 32 THR N . 52295 1 76 . 1 . 1 33 33 VAL H H 1 8.274 0.020 . 1 . . . . . 33 VAL H . 52295 1 77 . 1 . 1 33 33 VAL CA C 13 65.894 0.3 . 1 . . . . . 33 VAL CA . 52295 1 78 . 1 . 1 33 33 VAL N N 15 118.960 0.3 . 1 . . . . . 33 VAL N . 52295 1 79 . 1 . 1 34 34 GLY H H 1 9.137 0.020 . 1 . . . . . 34 GLY H . 52295 1 80 . 1 . 1 34 34 GLY CA C 13 43.857 0.3 . 1 . . . . . 34 GLY CA . 52295 1 81 . 1 . 1 34 34 GLY N N 15 112.570 0.3 . 1 . . . . . 34 GLY N . 52295 1 82 . 1 . 1 35 35 ASP H H 1 8.106 0.020 . 1 . . . . . 35 ASP H . 52295 1 83 . 1 . 1 35 35 ASP CA C 13 54.624 0.3 . 1 . . . . . 35 ASP CA . 52295 1 84 . 1 . 1 35 35 ASP N N 15 117.564 0.3 . 1 . . . . . 35 ASP N . 52295 1 85 . 1 . 1 36 36 SER H H 1 8.586 0.020 . 1 . . . . . 36 SER H . 52295 1 86 . 1 . 1 36 36 SER CA C 13 57.815 0.3 . 1 . . . . . 36 SER CA . 52295 1 87 . 1 . 1 36 36 SER N N 15 112.752 0.3 . 1 . . . . . 36 SER N . 52295 1 88 . 1 . 1 37 37 VAL H H 1 9.226 0.020 . 1 . . . . . 37 VAL H . 52295 1 89 . 1 . 1 37 37 VAL CA C 13 57.811 0.3 . 1 . . . . . 37 VAL CA . 52295 1 90 . 1 . 1 37 37 VAL N N 15 113.150 0.3 . 1 . . . . . 37 VAL N . 52295 1 91 . 1 . 1 38 38 LYS H H 1 7.992 0.020 . 1 . . . . . 38 LYS H . 52295 1 92 . 1 . 1 38 38 LYS CA C 13 52.062 0.3 . 1 . . . . . 38 LYS CA . 52295 1 93 . 1 . 1 38 38 LYS N N 15 117.991 0.3 . 1 . . . . . 38 LYS N . 52295 1 94 . 1 . 1 39 39 LYS H H 1 8.932 0.020 . 1 . . . . . 39 LYS H . 52295 1 95 . 1 . 1 39 39 LYS CA C 13 57.983 0.3 . 1 . . . . . 39 LYS CA . 52295 1 96 . 1 . 1 39 39 LYS N N 15 117.368 0.3 . 1 . . . . . 39 LYS N . 52295 1 97 . 1 . 1 40 40 GLY H H 1 9.095 0.020 . 1 . . . . . 40 GLY H . 52295 1 98 . 1 . 1 40 40 GLY CA C 13 44.431 0.3 . 1 . . . . . 40 GLY CA . 52295 1 99 . 1 . 1 40 40 GLY N N 15 110.873 0.3 . 1 . . . . . 40 GLY N . 52295 1 100 . 1 . 1 41 41 GLN H H 1 8.419 0.020 . 1 . . . . . 41 GLN H . 52295 1 101 . 1 . 1 41 41 GLN CA C 13 55.728 0.3 . 1 . . . . . 41 GLN CA . 52295 1 102 . 1 . 1 41 41 GLN N N 15 120.180 0.3 . 1 . . . . . 41 GLN N . 52295 1 103 . 1 . 1 42 42 THR H H 1 8.755 0.020 . 1 . . . . . 42 THR H . 52295 1 104 . 1 . 1 42 42 THR CA C 13 65.019 0.3 . 1 . . . . . 42 THR CA . 52295 1 105 . 1 . 1 42 42 THR N N 15 119.342 0.3 . 1 . . . . . 42 THR N . 52295 1 106 . 1 . 1 43 43 LEU H H 1 8.789 0.020 . 1 . . . . . 43 LEU H . 52295 1 107 . 1 . 1 43 43 LEU CA C 13 55.232 0.3 . 1 . . . . . 43 LEU CA . 52295 1 108 . 1 . 1 43 43 LEU N N 15 119.432 0.3 . 1 . . . . . 43 LEU N . 52295 1 109 . 1 . 1 44 44 VAL H H 1 6.690 0.020 . 1 . . . . . 44 VAL H . 52295 1 110 . 1 . 1 44 44 VAL CA C 13 58.284 0.3 . 1 . . . . . 44 VAL CA . 52295 1 111 . 1 . 1 44 44 VAL N N 15 99.713 0.3 . 1 . . . . . 44 VAL N . 52295 1 112 . 1 . 1 45 45 ILE H H 1 8.807 0.020 . 1 . . . . . 45 ILE H . 52295 1 113 . 1 . 1 45 45 ILE CA C 13 59.108 0.3 . 1 . . . . . 45 ILE CA . 52295 1 114 . 1 . 1 45 45 ILE N N 15 116.827 0.3 . 1 . . . . . 45 ILE N . 52295 1 115 . 1 . 1 46 46 ILE H H 1 8.972 0.020 . 1 . . . . . 46 ILE H . 52295 1 116 . 1 . 1 46 46 ILE CA C 13 59.561 0.3 . 1 . . . . . 46 ILE CA . 52295 1 117 . 1 . 1 46 46 ILE N N 15 119.632 0.3 . 1 . . . . . 46 ILE N . 52295 1 118 . 1 . 1 47 47 GLU H H 1 10.213 0.020 . 1 . . . . . 47 GLU H . 52295 1 119 . 1 . 1 47 47 GLU CA C 13 55.324 0.3 . 1 . . . . . 47 GLU CA . 52295 1 120 . 1 . 1 47 47 GLU N N 15 129.962 0.3 . 1 . . . . . 47 GLU N . 52295 1 121 . 1 . 1 48 48 ALA H H 1 8.279 0.020 . 1 . . . . . 48 ALA H . 52295 1 122 . 1 . 1 48 48 ALA CA C 13 52.006 0.3 . 1 . . . . . 48 ALA CA . 52295 1 123 . 1 . 1 48 48 ALA N N 15 124.417 0.3 . 1 . . . . . 48 ALA N . 52295 1 124 . 1 . 1 49 49 MET H H 1 9.507 0.020 . 1 . . . . . 49 MET H . 52295 1 125 . 1 . 1 49 49 MET CA C 13 56.174 0.3 . 1 . . . . . 49 MET CA . 52295 1 126 . 1 . 1 49 49 MET N N 15 120.951 0.3 . 1 . . . . . 49 MET N . 52295 1 127 . 1 . 1 50 50 LYS H H 1 10.067 0.020 . 1 . . . . . 50 LYS H . 52295 1 128 . 1 . 1 50 50 LYS CA C 13 55.682 0.3 . 1 . . . . . 50 LYS CA . 52295 1 129 . 1 . 1 50 50 LYS N N 15 106.618 0.3 . 1 . . . . . 50 LYS N . 52295 1 130 . 1 . 1 51 51 VAL H H 1 8.004 0.020 . 1 . . . . . 51 VAL H . 52295 1 131 . 1 . 1 51 51 VAL CA C 13 62.224 0.3 . 1 . . . . . 51 VAL CA . 52295 1 132 . 1 . 1 51 51 VAL N N 15 117.900 0.3 . 1 . . . . . 51 VAL N . 52295 1 133 . 1 . 1 52 52 MET H H 1 8.686 0.020 . 1 . . . . . 52 MET H . 52295 1 134 . 1 . 1 52 52 MET CA C 13 51.917 0.3 . 1 . . . . . 52 MET CA . 52295 1 135 . 1 . 1 52 52 MET N N 15 120.743 0.3 . 1 . . . . . 52 MET N . 52295 1 136 . 1 . 1 53 53 ASN H H 1 7.977 0.020 . 1 . . . . . 53 ASN H . 52295 1 137 . 1 . 1 53 53 ASN CA C 13 53.221 0.3 . 1 . . . . . 53 ASN CA . 52295 1 138 . 1 . 1 53 53 ASN N N 15 118.144 0.3 . 1 . . . . . 53 ASN N . 52295 1 139 . 1 . 1 54 54 GLU H H 1 9.055 0.020 . 1 . . . . . 54 GLU H . 52295 1 140 . 1 . 1 54 54 GLU CA C 13 56.384 0.3 . 1 . . . . . 54 GLU CA . 52295 1 141 . 1 . 1 54 54 GLU N N 15 120.776 0.3 . 1 . . . . . 54 GLU N . 52295 1 142 . 1 . 1 55 55 ILE H H 1 8.507 0.020 . 1 . . . . . 55 ILE H . 52295 1 143 . 1 . 1 55 55 ILE CA C 13 54.734 0.3 . 1 . . . . . 55 ILE CA . 52295 1 144 . 1 . 1 55 55 ILE N N 15 122.799 0.3 . 1 . . . . . 55 ILE N . 52295 1 145 . 1 . 1 56 56 PRO CA C 13 60.478 0.3 . 1 . . . . . 56 PRO CA . 52295 1 146 . 1 . 1 56 56 PRO CB C 13 33.295 0.3 . 1 . . . . . 56 PRO CB . 52295 1 147 . 1 . 1 56 56 PRO CG C 13 26.217 0.3 . 1 . . . . . 56 PRO CG . 52295 1 148 . 1 . 1 57 57 ALA H H 1 8.767 0.020 . 1 . . . . . 57 ALA H . 52295 1 149 . 1 . 1 57 57 ALA CA C 13 49.562 0.3 . 1 . . . . . 57 ALA CA . 52295 1 150 . 1 . 1 57 57 ALA N N 15 117.581 0.3 . 1 . . . . . 57 ALA N . 52295 1 151 . 1 . 1 58 58 PRO CA C 13 63.218 0.3 . 1 . . . . . 58 PRO CA . 52295 1 152 . 1 . 1 58 58 PRO CB C 13 32.135 0.3 . 1 . . . . . 58 PRO CB . 52295 1 153 . 1 . 1 58 58 PRO CG C 13 26.913 0.3 . 1 . . . . . 58 PRO CG . 52295 1 154 . 1 . 1 59 59 LYS H H 1 7.086 0.020 . 1 . . . . . 59 LYS H . 52295 1 155 . 1 . 1 59 59 LYS CA C 13 53.499 0.3 . 1 . . . . . 59 LYS CA . 52295 1 156 . 1 . 1 59 59 LYS N N 15 109.079 0.3 . 1 . . . . . 59 LYS N . 52295 1 157 . 1 . 1 60 60 ASP H H 1 8.166 0.020 . 1 . . . . . 60 ASP H . 52295 1 158 . 1 . 1 60 60 ASP CA C 13 52.949 0.3 . 1 . . . . . 60 ASP CA . 52295 1 159 . 1 . 1 60 60 ASP N N 15 113.978 0.3 . 1 . . . . . 60 ASP N . 52295 1 160 . 1 . 1 61 61 GLY H H 1 8.178 0.020 . 1 . . . . . 61 GLY H . 52295 1 161 . 1 . 1 61 61 GLY CA C 13 45.859 0.3 . 1 . . . . . 61 GLY CA . 52295 1 162 . 1 . 1 61 61 GLY N N 15 104.741 0.3 . 1 . . . . . 61 GLY N . 52295 1 163 . 1 . 1 62 62 VAL H H 1 8.870 0.020 . 1 . . . . . 62 VAL H . 52295 1 164 . 1 . 1 62 62 VAL CA C 13 59.872 0.3 . 1 . . . . . 62 VAL CA . 52295 1 165 . 1 . 1 62 62 VAL N N 15 117.020 0.3 . 1 . . . . . 62 VAL N . 52295 1 166 . 1 . 1 63 63 VAL H H 1 8.726 0.020 . 1 . . . . . 63 VAL H . 52295 1 167 . 1 . 1 63 63 VAL CA C 13 62.586 0.3 . 1 . . . . . 63 VAL CA . 52295 1 168 . 1 . 1 63 63 VAL N N 15 122.252 0.3 . 1 . . . . . 63 VAL N . 52295 1 169 . 1 . 1 64 64 THR H H 1 8.866 0.020 . 1 . . . . . 64 THR H . 52295 1 170 . 1 . 1 64 64 THR CA C 13 61.386 0.3 . 1 . . . . . 64 THR CA . 52295 1 171 . 1 . 1 64 64 THR N N 15 116.014 0.3 . 1 . . . . . 64 THR N . 52295 1 172 . 1 . 1 65 65 GLU H H 1 7.341 0.020 . 1 . . . . . 65 GLU H . 52295 1 173 . 1 . 1 65 65 GLU CA C 13 56.239 0.3 . 1 . . . . . 65 GLU CA . 52295 1 174 . 1 . 1 65 65 GLU N N 15 115.549 0.3 . 1 . . . . . 65 GLU N . 52295 1 175 . 1 . 1 66 66 ILE H H 1 8.959 0.020 . 1 . . . . . 66 ILE H . 52295 1 176 . 1 . 1 66 66 ILE CA C 13 62.095 0.3 . 1 . . . . . 66 ILE CA . 52295 1 177 . 1 . 1 66 66 ILE N N 15 121.869 0.3 . 1 . . . . . 66 ILE N . 52295 1 178 . 1 . 1 67 67 LEU H H 1 8.161 0.020 . 1 . . . . . 67 LEU H . 52295 1 179 . 1 . 1 67 67 LEU CA C 13 56.738 0.3 . 1 . . . . . 67 LEU CA . 52295 1 180 . 1 . 1 67 67 LEU N N 15 121.869 0.3 . 1 . . . . . 67 LEU N . 52295 1 181 . 1 . 1 68 68 VAL H H 1 6.873 0.020 . 1 . . . . . 68 VAL H . 52295 1 182 . 1 . 1 68 68 VAL CA C 13 57.785 0.3 . 1 . . . . . 68 VAL CA . 52295 1 183 . 1 . 1 68 68 VAL N N 15 104.855 0.3 . 1 . . . . . 68 VAL N . 52295 1 184 . 1 . 1 69 69 SER H H 1 8.589 0.020 . 1 . . . . . 69 SER H . 52295 1 185 . 1 . 1 69 69 SER CA C 13 56.273 0.3 . 1 . . . . . 69 SER CA . 52295 1 186 . 1 . 1 69 69 SER N N 15 111.174 0.3 . 1 . . . . . 69 SER N . 52295 1 187 . 1 . 1 70 70 ASN H H 1 8.617 0.020 . 1 . . . . . 70 ASN H . 52295 1 188 . 1 . 1 70 70 ASN CA C 13 55.950 0.3 . 1 . . . . . 70 ASN CA . 52295 1 189 . 1 . 1 70 70 ASN N N 15 114.385 0.3 . 1 . . . . . 70 ASN N . 52295 1 190 . 1 . 1 71 71 GLU H H 1 9.000 0.020 . 1 . . . . . 71 GLU H . 52295 1 191 . 1 . 1 71 71 GLU CA C 13 58.236 0.3 . 1 . . . . . 71 GLU CA . 52295 1 192 . 1 . 1 71 71 GLU N N 15 115.937 0.3 . 1 . . . . . 71 GLU N . 52295 1 193 . 1 . 1 72 72 GLU H H 1 7.330 0.020 . 1 . . . . . 72 GLU H . 52295 1 194 . 1 . 1 72 72 GLU CA C 13 56.360 0.3 . 1 . . . . . 72 GLU CA . 52295 1 195 . 1 . 1 72 72 GLU N N 15 117.724 0.3 . 1 . . . . . 72 GLU N . 52295 1 196 . 1 . 1 73 73 MET H H 1 8.525 0.020 . 1 . . . . . 73 MET H . 52295 1 197 . 1 . 1 73 73 MET CA C 13 55.207 0.3 . 1 . . . . . 73 MET CA . 52295 1 198 . 1 . 1 73 73 MET N N 15 121.836 0.3 . 1 . . . . . 73 MET N . 52295 1 199 . 1 . 1 74 74 VAL H H 1 9.328 0.020 . 1 . . . . . 74 VAL H . 52295 1 200 . 1 . 1 74 74 VAL CA C 13 58.743 0.3 . 1 . . . . . 74 VAL CA . 52295 1 201 . 1 . 1 74 74 VAL N N 15 115.937 0.3 . 1 . . . . . 74 VAL N . 52295 1 202 . 1 . 1 75 75 GLU H H 1 7.459 0.020 . 1 . . . . . 75 GLU H . 52295 1 203 . 1 . 1 75 75 GLU CA C 13 53.722 0.3 . 1 . . . . . 75 GLU CA . 52295 1 204 . 1 . 1 75 75 GLU N N 15 114.976 0.3 . 1 . . . . . 75 GLU N . 52295 1 205 . 1 . 1 76 76 PHE H H 1 7.786 0.020 . 1 . . . . . 76 PHE H . 52295 1 206 . 1 . 1 76 76 PHE CA C 13 59.559 0.3 . 1 . . . . . 76 PHE CA . 52295 1 207 . 1 . 1 76 76 PHE N N 15 115.190 0.3 . 1 . . . . . 76 PHE N . 52295 1 208 . 1 . 1 77 77 GLY H H 1 8.676 0.020 . 1 . . . . . 77 GLY H . 52295 1 209 . 1 . 1 77 77 GLY CA C 13 44.364 0.3 . 1 . . . . . 77 GLY CA . 52295 1 210 . 1 . 1 77 77 GLY N N 15 111.927 0.3 . 1 . . . . . 77 GLY N . 52295 1 211 . 1 . 1 78 78 LYS H H 1 7.311 0.020 . 1 . . . . . 78 LYS H . 52295 1 212 . 1 . 1 78 78 LYS CA C 13 55.128 0.3 . 1 . . . . . 78 LYS CA . 52295 1 213 . 1 . 1 78 78 LYS N N 15 116.683 0.3 . 1 . . . . . 78 LYS N . 52295 1 214 . 1 . 1 79 79 GLY H H 1 8.880 0.020 . 1 . . . . . 79 GLY H . 52295 1 215 . 1 . 1 79 79 GLY CA C 13 46.853 0.3 . 1 . . . . . 79 GLY CA . 52295 1 216 . 1 . 1 79 79 GLY N N 15 110.154 0.3 . 1 . . . . . 79 GLY N . 52295 1 217 . 1 . 1 80 80 LEU H H 1 8.920 0.020 . 1 . . . . . 80 LEU H . 52295 1 218 . 1 . 1 80 80 LEU CA C 13 55.753 0.3 . 1 . . . . . 80 LEU CA . 52295 1 219 . 1 . 1 80 80 LEU N N 15 117.949 0.3 . 1 . . . . . 80 LEU N . 52295 1 220 . 1 . 1 81 81 VAL H H 1 6.843 0.020 . 1 . . . . . 81 VAL H . 52295 1 221 . 1 . 1 81 81 VAL CA C 13 58.747 0.3 . 1 . . . . . 81 VAL CA . 52295 1 222 . 1 . 1 81 81 VAL N N 15 107.908 0.3 . 1 . . . . . 81 VAL N . 52295 1 223 . 1 . 1 82 82 ARG H H 1 8.850 0.020 . 1 . . . . . 82 ARG H . 52295 1 224 . 1 . 1 82 82 ARG CA C 13 54.736 0.3 . 1 . . . . . 82 ARG CA . 52295 1 225 . 1 . 1 82 82 ARG N N 15 122.536 0.3 . 1 . . . . . 82 ARG N . 52295 1 226 . 1 . 1 83 83 ILE H H 1 8.481 0.020 . 1 . . . . . 83 ILE H . 52295 1 227 . 1 . 1 83 83 ILE CA C 13 58.789 0.3 . 1 . . . . . 83 ILE CA . 52295 1 228 . 1 . 1 83 83 ILE N N 15 119.692 0.3 . 1 . . . . . 83 ILE N . 52295 1 229 . 1 . 1 84 84 LYS H H 1 9.372 0.020 . 1 . . . . . 84 LYS H . 52295 1 230 . 1 . 1 84 84 LYS CA C 13 57.324 0.3 . 1 . . . . . 84 LYS CA . 52295 1 231 . 1 . 1 84 84 LYS N N 15 130.356 0.3 . 1 . . . . . 84 LYS N . 52295 1 stop_ save_