data_5825 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5825 _Entry.Title ; Sequence-specific 1H, 13C and 15N resonance assignments of the C-terminal domain of KaiA, a circadian clock protein (reduced form) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-06-08 _Entry.Accession_date 2003-06-09 _Entry.Last_release_date 2004-02-13 _Entry.Original_release_date 2004-02-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Ioannis Vakonakis . . . 5825 2 Andy LiWang . C. . 5825 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5825 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 95 5825 '13C chemical shifts' 177 5825 '15N chemical shifts' 95 5825 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 . . 2004-02-13 2003-06-08 original author . 5825 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5824 'oxidized form' 5825 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5825 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14872133 _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Sequence-specific 1H, 13C and 15N resonance assignments of the C-terminal domain of KaiA, a circadian clock protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 28 _Citation.Journal_issue 4 _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 403 _Citation.Page_last 404 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ioannis Vakonakis . . . 5825 1 2 Andy LiWang . C. . 5825 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID assignment 5825 1 'circadian clock' 5825 1 KaiA 5825 1 'Thermosynechococcus elongatus' 5825 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ThKaiA180C _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ThKaiA180C _Assembly.Entry_ID 5825 _Assembly.ID 1 _Assembly.Name 'KaiA C-terminal domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5825 1 stop_ 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 'ThKaiA180C subunit 1' 1 $ThKaiA180C_monomer . . . reduced . . 1 . . 5825 1 2 'ThKaiA180C subunit 2' 1 $ThKaiA180C_monomer . . . reduced . . 1 . . 5825 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes REF NP_681271 . . . . . ; Includes residues 180-283. Three additional residues (AMA) exist at the N-terminus. ; 5825 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'KaiA C-terminal domain' system 5825 1 ThKaiA180C abbreviation 5825 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'KaiC autophosphorylation enhancer' 5825 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ThKaiA180C_monomer _Entity.Sf_category entity _Entity.Sf_framecode ThKaiA180C_monomer _Entity.Entry_ID 5825 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Thermosynechococcus KaiA' _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 ; AMARMSPADKRKLLDELRSI YRTIVLEYFNTDAKVNERID EFVSKAFFADISVSQVLEIH VELMDTFSKQLKLEGRSEDI LLDYRLTLIDVIAHLCEMYR RSIPREV ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12583 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 5824 . ThKaiA180C_monomer . . . . . 100.00 107 100.00 100.00 2.30e-69 . . . . 5825 1 2 no PDB 1Q6A . "Solution Structure Of The C-Terminal Domain Of Thermosynechococcus Elongatus Kaia (Thkaia180c); Averaged Minimized Structure" . . . . . 100.00 107 100.00 100.00 2.30e-69 . . . . 5825 1 3 no PDB 1Q6B . "Solution Structure Of The C-Terminal Domain Of Thermosynechococcus Elongatus Kaia (Thkaia180c); Ensemble Of 25 Structures" . . . . . 100.00 107 100.00 100.00 2.30e-69 . . . . 5825 1 4 no PDB 1SUY . "Nmr Structure Of The Thkaia180c-Ciiabd Complex (Average Minimized Structure)" . . . . . 100.00 107 100.00 100.00 2.30e-69 . . . . 5825 1 5 no PDB 1SV1 . "Nmr Structure Of The Thkaia180c-Ciiabd Complex (25-Structure Ensemble)" . . . . . 100.00 107 100.00 100.00 2.30e-69 . . . . 5825 1 6 no PDB 1V2Z . "Crystal Structure Of The C-terminal Domain Of Thermosynechococcus Elongatus Bp-1 Kaia" . . . . . 97.20 111 100.00 100.00 6.08e-67 . . . . 5825 1 7 no DBJ BAB85983 . "circadian clock protein KaiA [Synechococcus elongatus]" . . . . . 97.20 283 100.00 100.00 4.59e-65 . . . . 5825 1 8 no DBJ BAC08033 . "kaiA [Thermosynechococcus elongatus BP-1]" . . . . . 97.20 283 100.00 100.00 4.59e-65 . . . . 5825 1 9 no DBJ BAD21221 . "circadian clock protein KaiA [Thermosynechococcus vulcanus]" . . . . . 97.20 283 100.00 100.00 4.59e-65 . . . . 5825 1 10 no REF NP_681271 . "circadian clock protein KaiA [Thermosynechococcus elongatus BP-1]" . . . . . 97.20 283 100.00 100.00 4.59e-65 . . . . 5825 1 11 no REF WP_011056332 . "circadian clock protein KaiA [Thermosynechococcus elongatus]" . . . . . 97.20 283 100.00 100.00 4.59e-65 . . . . 5825 1 12 no SP Q6L8K1 . "RecName: Full=Circadian clock protein KaiA [Thermosynechococcus vulcanus]" . . . . . 97.20 283 100.00 100.00 4.59e-65 . . . . 5825 1 13 no SP Q79V62 . "RecName: Full=Circadian clock protein KaiA [Thermosynechococcus elongatus BP-1]" . . . . . 97.20 283 100.00 100.00 4.59e-65 . . . . 5825 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Thermosynechococcus KaiA' common 5825 1 ThKaiA180C variant 5825 1 ThKaiA180C abbreviation 5825 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 5825 1 2 . MET . 5825 1 3 . ALA . 5825 1 4 . ARG . 5825 1 5 . MET . 5825 1 6 . SER . 5825 1 7 . PRO . 5825 1 8 . ALA . 5825 1 9 . ASP . 5825 1 10 . LYS . 5825 1 11 . ARG . 5825 1 12 . LYS . 5825 1 13 . LEU . 5825 1 14 . LEU . 5825 1 15 . ASP . 5825 1 16 . GLU . 5825 1 17 . LEU . 5825 1 18 . ARG . 5825 1 19 . SER . 5825 1 20 . ILE . 5825 1 21 . TYR . 5825 1 22 . ARG . 5825 1 23 . THR . 5825 1 24 . ILE . 5825 1 25 . VAL . 5825 1 26 . LEU . 5825 1 27 . GLU . 5825 1 28 . TYR . 5825 1 29 . PHE . 5825 1 30 . ASN . 5825 1 31 . THR . 5825 1 32 . ASP . 5825 1 33 . ALA . 5825 1 34 . LYS . 5825 1 35 . VAL . 5825 1 36 . ASN . 5825 1 37 . GLU . 5825 1 38 . ARG . 5825 1 39 . ILE . 5825 1 40 . ASP . 5825 1 41 . GLU . 5825 1 42 . PHE . 5825 1 43 . VAL . 5825 1 44 . SER . 5825 1 45 . LYS . 5825 1 46 . ALA . 5825 1 47 . PHE . 5825 1 48 . PHE . 5825 1 49 . ALA . 5825 1 50 . ASP . 5825 1 51 . ILE . 5825 1 52 . SER . 5825 1 53 . VAL . 5825 1 54 . SER . 5825 1 55 . GLN . 5825 1 56 . VAL . 5825 1 57 . LEU . 5825 1 58 . GLU . 5825 1 59 . ILE . 5825 1 60 . HIS . 5825 1 61 . VAL . 5825 1 62 . GLU . 5825 1 63 . LEU . 5825 1 64 . MET . 5825 1 65 . ASP . 5825 1 66 . THR . 5825 1 67 . PHE . 5825 1 68 . SER . 5825 1 69 . LYS . 5825 1 70 . GLN . 5825 1 71 . LEU . 5825 1 72 . LYS . 5825 1 73 . LEU . 5825 1 74 . GLU . 5825 1 75 . GLY . 5825 1 76 . ARG . 5825 1 77 . SER . 5825 1 78 . GLU . 5825 1 79 . ASP . 5825 1 80 . ILE . 5825 1 81 . LEU . 5825 1 82 . LEU . 5825 1 83 . ASP . 5825 1 84 . TYR . 5825 1 85 . ARG . 5825 1 86 . LEU . 5825 1 87 . THR . 5825 1 88 . LEU . 5825 1 89 . ILE . 5825 1 90 . ASP . 5825 1 91 . VAL . 5825 1 92 . ILE . 5825 1 93 . ALA . 5825 1 94 . HIS . 5825 1 95 . LEU . 5825 1 96 . CYS . 5825 1 97 . GLU . 5825 1 98 . MET . 5825 1 99 . TYR . 5825 1 100 . ARG . 5825 1 101 . ARG . 5825 1 102 . SER . 5825 1 103 . ILE . 5825 1 104 . PRO . 5825 1 105 . ARG . 5825 1 106 . GLU . 5825 1 107 . VAL . 5825 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 . ALA 1 1 5825 1 . MET 2 2 5825 1 . ALA 3 3 5825 1 . ARG 4 4 5825 1 . MET 5 5 5825 1 . SER 6 6 5825 1 . PRO 7 7 5825 1 . ALA 8 8 5825 1 . ASP 9 9 5825 1 . LYS 10 10 5825 1 . ARG 11 11 5825 1 . LYS 12 12 5825 1 . LEU 13 13 5825 1 . LEU 14 14 5825 1 . ASP 15 15 5825 1 . GLU 16 16 5825 1 . LEU 17 17 5825 1 . ARG 18 18 5825 1 . SER 19 19 5825 1 . ILE 20 20 5825 1 . TYR 21 21 5825 1 . ARG 22 22 5825 1 . THR 23 23 5825 1 . ILE 24 24 5825 1 . VAL 25 25 5825 1 . LEU 26 26 5825 1 . GLU 27 27 5825 1 . TYR 28 28 5825 1 . PHE 29 29 5825 1 . ASN 30 30 5825 1 . THR 31 31 5825 1 . ASP 32 32 5825 1 . ALA 33 33 5825 1 . LYS 34 34 5825 1 . VAL 35 35 5825 1 . ASN 36 36 5825 1 . GLU 37 37 5825 1 . ARG 38 38 5825 1 . ILE 39 39 5825 1 . ASP 40 40 5825 1 . GLU 41 41 5825 1 . PHE 42 42 5825 1 . VAL 43 43 5825 1 . SER 44 44 5825 1 . LYS 45 45 5825 1 . ALA 46 46 5825 1 . PHE 47 47 5825 1 . PHE 48 48 5825 1 . ALA 49 49 5825 1 . ASP 50 50 5825 1 . ILE 51 51 5825 1 . SER 52 52 5825 1 . VAL 53 53 5825 1 . SER 54 54 5825 1 . GLN 55 55 5825 1 . VAL 56 56 5825 1 . LEU 57 57 5825 1 . GLU 58 58 5825 1 . ILE 59 59 5825 1 . HIS 60 60 5825 1 . VAL 61 61 5825 1 . GLU 62 62 5825 1 . LEU 63 63 5825 1 . MET 64 64 5825 1 . ASP 65 65 5825 1 . THR 66 66 5825 1 . PHE 67 67 5825 1 . SER 68 68 5825 1 . LYS 69 69 5825 1 . GLN 70 70 5825 1 . LEU 71 71 5825 1 . LYS 72 72 5825 1 . LEU 73 73 5825 1 . GLU 74 74 5825 1 . GLY 75 75 5825 1 . ARG 76 76 5825 1 . SER 77 77 5825 1 . GLU 78 78 5825 1 . ASP 79 79 5825 1 . ILE 80 80 5825 1 . LEU 81 81 5825 1 . LEU 82 82 5825 1 . ASP 83 83 5825 1 . TYR 84 84 5825 1 . ARG 85 85 5825 1 . LEU 86 86 5825 1 . THR 87 87 5825 1 . LEU 88 88 5825 1 . ILE 89 89 5825 1 . ASP 90 90 5825 1 . VAL 91 91 5825 1 . ILE 92 92 5825 1 . ALA 93 93 5825 1 . HIS 94 94 5825 1 . LEU 95 95 5825 1 . CYS 96 96 5825 1 . GLU 97 97 5825 1 . MET 98 98 5825 1 . TYR 99 99 5825 1 . ARG 100 100 5825 1 . ARG 101 101 5825 1 . SER 102 102 5825 1 . ILE 103 103 5825 1 . PRO 104 104 5825 1 . ARG 105 105 5825 1 . GLU 106 106 5825 1 . VAL 107 107 5825 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5825 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ThKaiA180C_monomer . 146786 . . 'Thermosynechococcus elongatus' 'Thermosynechococcus elongatus' . . Eubacteria . Thermosynechococcus elongatus BP-1 . . . . . . . . . . . . . . . . . . . . 5825 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5825 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ThKaiA180C_monomer . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . BL21(DE3) . . . 'Escherichia coli BL21(DE3) was used for overexpression.' . . 5825 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5825 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Thermosynechococcus KaiA' '[U-99% 13C; U-99% 15N]' . . 1 $ThKaiA180C_monomer . . 1.2 . . mM . . . . 5825 1 2 Na2HPO4 . . . . . . . 20.0 . . mM . . . . 5825 1 3 NaCl . . . . . . . 20.0 . . mM . . . . 5825 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 5825 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; Phosphate buffer was used and the pH was adjusted to 7.07 at 23 C in order to be 7.0 at 50C. ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.1 na 5825 1 temperature 323 0.5 K 5825 1 'ionic strength' 0.15 0.01 M 5825 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5825 _Software.ID 1 _Software.Name NMRPipe _Software.Version '2.1 Rev 2002.044.17.08' _Software.Details ; Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J. and Bax, A. (1995) J. Biomol. NMR., 6, 277-293. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5825 1 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 5825 _Software.ID 2 _Software.Name PIPP _Software.Version 4.2.6 _Software.Details ; Garrett, D.S., Powers, R., Gronenborn, A.M. and Clore, G.M. (1991) J. Magn. Reson., 95, 214-220. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5825 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 5825 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5825 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 5825 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5825 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5825 1 2 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5825 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5825 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5825 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5825 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5825 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5825 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5825 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5825 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '15N HSQC' 1 $sample_1 . 5825 1 2 CBCA(CO)NH 1 $sample_1 . 5825 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 8 8 ALA CA C 13 54.78 0.2 . 1 . . . . . . . . 5825 1 2 . 1 1 8 8 ALA CB C 13 18.7 0.2 . 1 . . . . . . . . 5825 1 3 . 1 1 9 9 ASP H H 1 7.81 0.02 . 1 . . . . . . . . 5825 1 4 . 1 1 9 9 ASP N N 15 119.78 0.08 . 1 . . . . . . . . 5825 1 5 . 1 1 9 9 ASP CB C 13 40.64 0.2 . 1 . . . . . . . . 5825 1 6 . 1 1 10 10 LYS H H 1 8.31 0.02 . 1 . . . . . . . . 5825 1 7 . 1 1 10 10 LYS N N 15 122.02 0.08 . 1 . . . . . . . . 5825 1 8 . 1 1 10 10 LYS CA C 13 59.61 0.2 . 1 . . . . . . . . 5825 1 9 . 1 1 10 10 LYS CB C 13 32.34 0.2 . 1 . . . . . . . . 5825 1 10 . 1 1 11 11 ARG H H 1 7.96 0.02 . 1 . . . . . . . . 5825 1 11 . 1 1 11 11 ARG N N 15 119.01 0.08 . 1 . . . . . . . . 5825 1 12 . 1 1 11 11 ARG CA C 13 59.53 0.2 . 1 . . . . . . . . 5825 1 13 . 1 1 11 11 ARG CB C 13 29.92 0.2 . 1 . . . . . . . . 5825 1 14 . 1 1 12 12 LYS H H 1 7.66 0.02 . 1 . . . . . . . . 5825 1 15 . 1 1 12 12 LYS N N 15 119.22 0.08 . 1 . . . . . . . . 5825 1 16 . 1 1 12 12 LYS CA C 13 59.34 0.2 . 1 . . . . . . . . 5825 1 17 . 1 1 12 12 LYS CB C 13 32.43 0.2 . 1 . . . . . . . . 5825 1 18 . 1 1 13 13 LEU H H 1 7.84 0.02 . 1 . . . . . . . . 5825 1 19 . 1 1 13 13 LEU N N 15 121.14 0.08 . 1 . . . . . . . . 5825 1 20 . 1 1 13 13 LEU CA C 13 57.49 0.2 . 1 . . . . . . . . 5825 1 21 . 1 1 13 13 LEU CB C 13 41.43 0.2 . 1 . . . . . . . . 5825 1 22 . 1 1 14 14 LEU H H 1 8.36 0.02 . 1 . . . . . . . . 5825 1 23 . 1 1 14 14 LEU N N 15 120.53 0.08 . 1 . . . . . . . . 5825 1 24 . 1 1 14 14 LEU CA C 13 58.5 0.2 . 1 . . . . . . . . 5825 1 25 . 1 1 14 14 LEU CB C 13 41.38 0.2 . 1 . . . . . . . . 5825 1 26 . 1 1 15 15 ASP H H 1 7.99 0.02 . 1 . . . . . . . . 5825 1 27 . 1 1 15 15 ASP N N 15 119.54 0.08 . 1 . . . . . . . . 5825 1 28 . 1 1 15 15 ASP CA C 13 57.96 0.2 . 1 . . . . . . . . 5825 1 29 . 1 1 15 15 ASP CB C 13 40.72 0.2 . 1 . . . . . . . . 5825 1 30 . 1 1 16 16 GLU H H 1 7.69 0.02 . 1 . . . . . . . . 5825 1 31 . 1 1 16 16 GLU N N 15 121.59 0.08 . 1 . . . . . . . . 5825 1 32 . 1 1 16 16 GLU CA C 13 59.77 0.2 . 1 . . . . . . . . 5825 1 33 . 1 1 16 16 GLU CB C 13 29.55 0.2 . 1 . . . . . . . . 5825 1 34 . 1 1 17 17 LEU H H 1 8.77 0.02 . 1 . . . . . . . . 5825 1 35 . 1 1 17 17 LEU N N 15 119.41 0.08 . 1 . . . . . . . . 5825 1 36 . 1 1 17 17 LEU CA C 13 58.53 0.2 . 1 . . . . . . . . 5825 1 37 . 1 1 17 17 LEU CB C 13 40.86 0.2 . 1 . . . . . . . . 5825 1 38 . 1 1 18 18 ARG H H 1 8.55 0.02 . 1 . . . . . . . . 5825 1 39 . 1 1 18 18 ARG N N 15 119.51 0.08 . 1 . . . . . . . . 5825 1 40 . 1 1 18 18 ARG CA C 13 60.75 0.2 . 1 . . . . . . . . 5825 1 41 . 1 1 18 18 ARG CB C 13 30.56 0.2 . 1 . . . . . . . . 5825 1 42 . 1 1 19 19 SER H H 1 7.76 0.02 . 1 . . . . . . . . 5825 1 43 . 1 1 19 19 SER N N 15 115.43 0.08 . 1 . . . . . . . . 5825 1 44 . 1 1 19 19 SER CA C 13 62.08 0.2 . 1 . . . . . . . . 5825 1 45 . 1 1 19 19 SER CB C 13 63.09 0.2 . 1 . . . . . . . . 5825 1 46 . 1 1 20 20 ILE H H 1 8.63 0.02 . 1 . . . . . . . . 5825 1 47 . 1 1 20 20 ILE N N 15 122.49 0.08 . 1 . . . . . . . . 5825 1 48 . 1 1 20 20 ILE CA C 13 65.58 0.2 . 1 . . . . . . . . 5825 1 49 . 1 1 20 20 ILE CB C 13 39.25 0.2 . 1 . . . . . . . . 5825 1 50 . 1 1 21 21 TYR H H 1 9.08 0.02 . 1 . . . . . . . . 5825 1 51 . 1 1 21 21 TYR N N 15 121.57 0.08 . 1 . . . . . . . . 5825 1 52 . 1 1 21 21 TYR CA C 13 63.06 0.2 . 1 . . . . . . . . 5825 1 53 . 1 1 21 21 TYR CB C 13 38.68 0.2 . 1 . . . . . . . . 5825 1 54 . 1 1 22 22 ARG H H 1 7.86 0.02 . 1 . . . . . . . . 5825 1 55 . 1 1 22 22 ARG N N 15 116.47 0.08 . 1 . . . . . . . . 5825 1 56 . 1 1 22 22 ARG CA C 13 60.17 0.2 . 1 . . . . . . . . 5825 1 57 . 1 1 22 22 ARG CB C 13 29.62 0.2 . 1 . . . . . . . . 5825 1 58 . 1 1 23 23 THR H H 1 7.53 0.02 . 1 . . . . . . . . 5825 1 59 . 1 1 23 23 THR N N 15 113.94 0.08 . 1 . . . . . . . . 5825 1 60 . 1 1 23 23 THR CA C 13 67.16 0.2 . 1 . . . . . . . . 5825 1 61 . 1 1 23 23 THR CB C 13 68.77 0.2 . 1 . . . . . . . . 5825 1 62 . 1 1 24 24 ILE H H 1 8.05 0.02 . 1 . . . . . . . . 5825 1 63 . 1 1 24 24 ILE N N 15 121.35 0.08 . 1 . . . . . . . . 5825 1 64 . 1 1 24 24 ILE CA C 13 66.16 0.2 . 1 . . . . . . . . 5825 1 65 . 1 1 24 24 ILE CB C 13 37.37 0.2 . 1 . . . . . . . . 5825 1 66 . 1 1 25 25 VAL H H 1 7.86 0.02 . 1 . . . . . . . . 5825 1 67 . 1 1 25 25 VAL N N 15 117.54 0.08 . 1 . . . . . . . . 5825 1 68 . 1 1 25 25 VAL CA C 13 66.91 0.2 . 1 . . . . . . . . 5825 1 69 . 1 1 25 25 VAL CB C 13 31.61 0.2 . 1 . . . . . . . . 5825 1 70 . 1 1 26 26 LEU H H 1 8.08 0.02 . 1 . . . . . . . . 5825 1 71 . 1 1 26 26 LEU N N 15 117.28 0.08 . 1 . . . . . . . . 5825 1 72 . 1 1 26 26 LEU CA C 13 57.74 0.2 . 1 . . . . . . . . 5825 1 73 . 1 1 26 26 LEU CB C 13 42.14 0.2 . 1 . . . . . . . . 5825 1 74 . 1 1 27 27 GLU H H 1 7.86 0.02 . 1 . . . . . . . . 5825 1 75 . 1 1 27 27 GLU N N 15 116.09 0.08 . 1 . . . . . . . . 5825 1 76 . 1 1 27 27 GLU CA C 13 56.58 0.2 . 1 . . . . . . . . 5825 1 77 . 1 1 27 27 GLU CB C 13 30.88 0.2 . 1 . . . . . . . . 5825 1 78 . 1 1 28 28 TYR H H 1 7.94 0.02 . 1 . . . . . . . . 5825 1 79 . 1 1 28 28 TYR N N 15 120.98 0.08 . 1 . . . . . . . . 5825 1 80 . 1 1 28 28 TYR CA C 13 63.92 0.2 . 1 . . . . . . . . 5825 1 81 . 1 1 28 28 TYR CB C 13 38.95 0.2 . 1 . . . . . . . . 5825 1 82 . 1 1 29 29 PHE H H 1 8.34 0.02 . 1 . . . . . . . . 5825 1 83 . 1 1 29 29 PHE N N 15 111.52 0.08 . 1 . . . . . . . . 5825 1 84 . 1 1 29 29 PHE CA C 13 57.82 0.2 . 1 . . . . . . . . 5825 1 85 . 1 1 29 29 PHE CB C 13 38.4 0.2 . 1 . . . . . . . . 5825 1 86 . 1 1 30 30 ASN H H 1 7.81 0.02 . 1 . . . . . . . . 5825 1 87 . 1 1 30 30 ASN N N 15 120.05 0.08 . 1 . . . . . . . . 5825 1 88 . 1 1 31 31 THR CA C 13 64.03 0.2 . 1 . . . . . . . . 5825 1 89 . 1 1 31 31 THR CB C 13 69.01 0.2 . 1 . . . . . . . . 5825 1 90 . 1 1 32 32 ASP H H 1 8.29 0.02 . 1 . . . . . . . . 5825 1 91 . 1 1 32 32 ASP N N 15 120.39 0.08 . 1 . . . . . . . . 5825 1 92 . 1 1 32 32 ASP CA C 13 54.64 0.2 . 1 . . . . . . . . 5825 1 93 . 1 1 32 32 ASP CB C 13 41.11 0.2 . 1 . . . . . . . . 5825 1 94 . 1 1 33 33 ALA H H 1 7.59 0.02 . 1 . . . . . . . . 5825 1 95 . 1 1 33 33 ALA N N 15 122.22 0.08 . 1 . . . . . . . . 5825 1 96 . 1 1 33 33 ALA CA C 13 52.42 0.2 . 1 . . . . . . . . 5825 1 97 . 1 1 33 33 ALA CB C 13 20.36 0.2 . 1 . . . . . . . . 5825 1 98 . 1 1 34 34 LYS H H 1 8.43 0.02 . 1 . . . . . . . . 5825 1 99 . 1 1 34 34 LYS N N 15 121.44 0.08 . 1 . . . . . . . . 5825 1 100 . 1 1 34 34 LYS CA C 13 55.51 0.2 . 1 . . . . . . . . 5825 1 101 . 1 1 34 34 LYS CB C 13 30.9 0.2 . 1 . . . . . . . . 5825 1 102 . 1 1 35 35 VAL H H 1 7.81 0.02 . 1 . . . . . . . . 5825 1 103 . 1 1 35 35 VAL N N 15 120.06 0.08 . 1 . . . . . . . . 5825 1 104 . 1 1 35 35 VAL CA C 13 64.94 0.2 . 1 . . . . . . . . 5825 1 105 . 1 1 35 35 VAL CB C 13 32.51 0.2 . 1 . . . . . . . . 5825 1 106 . 1 1 36 36 ASN H H 1 8.52 0.02 . 1 . . . . . . . . 5825 1 107 . 1 1 36 36 ASN N N 15 120.19 0.08 . 1 . . . . . . . . 5825 1 108 . 1 1 36 36 ASN CA C 13 57.04 0.2 . 1 . . . . . . . . 5825 1 109 . 1 1 36 36 ASN CB C 13 37.22 0.2 . 1 . . . . . . . . 5825 1 110 . 1 1 37 37 GLU H H 1 7.95 0.02 . 1 . . . . . . . . 5825 1 111 . 1 1 37 37 GLU N N 15 119.34 0.08 . 1 . . . . . . . . 5825 1 112 . 1 1 37 37 GLU CA C 13 59.49 0.2 . 1 . . . . . . . . 5825 1 113 . 1 1 37 37 GLU CB C 13 29.56 0.2 . 1 . . . . . . . . 5825 1 114 . 1 1 38 38 ARG H H 1 7.39 0.02 . 1 . . . . . . . . 5825 1 115 . 1 1 38 38 ARG N N 15 119.74 0.08 . 1 . . . . . . . . 5825 1 116 . 1 1 38 38 ARG CA C 13 57.94 0.2 . 1 . . . . . . . . 5825 1 117 . 1 1 38 38 ARG CB C 13 31.03 0.2 . 1 . . . . . . . . 5825 1 118 . 1 1 39 39 ILE H H 1 8.27 0.02 . 1 . . . . . . . . 5825 1 119 . 1 1 39 39 ILE N N 15 120.16 0.08 . 1 . . . . . . . . 5825 1 120 . 1 1 39 39 ILE CA C 13 66.85 0.2 . 1 . . . . . . . . 5825 1 121 . 1 1 39 39 ILE CB C 13 37.7 0.2 . 1 . . . . . . . . 5825 1 122 . 1 1 40 40 ASP H H 1 7.99 0.02 . 1 . . . . . . . . 5825 1 123 . 1 1 40 40 ASP N N 15 119.54 0.08 . 1 . . . . . . . . 5825 1 124 . 1 1 40 40 ASP CA C 13 57.94 0.2 . 1 . . . . . . . . 5825 1 125 . 1 1 40 40 ASP CB C 13 40.29 0.2 . 1 . . . . . . . . 5825 1 126 . 1 1 41 41 GLU H H 1 8.01 0.02 . 1 . . . . . . . . 5825 1 127 . 1 1 41 41 GLU N N 15 122.96 0.08 . 1 . . . . . . . . 5825 1 128 . 1 1 41 41 GLU CA C 13 59.9 0.2 . 1 . . . . . . . . 5825 1 129 . 1 1 41 41 GLU CB C 13 29.83 0.2 . 1 . . . . . . . . 5825 1 130 . 1 1 42 42 PHE H H 1 8.49 0.02 . 1 . . . . . . . . 5825 1 131 . 1 1 42 42 PHE N N 15 119.16 0.08 . 1 . . . . . . . . 5825 1 132 . 1 1 42 42 PHE CA C 13 62.45 0.2 . 1 . . . . . . . . 5825 1 133 . 1 1 42 42 PHE CB C 13 40.18 0.2 . 1 . . . . . . . . 5825 1 134 . 1 1 43 43 VAL H H 1 9.19 0.02 . 1 . . . . . . . . 5825 1 135 . 1 1 43 43 VAL N N 15 115.76 0.08 . 1 . . . . . . . . 5825 1 136 . 1 1 43 43 VAL CA C 13 66.76 0.2 . 1 . . . . . . . . 5825 1 137 . 1 1 43 43 VAL CB C 13 31.71 0.2 . 1 . . . . . . . . 5825 1 138 . 1 1 44 44 SER H H 1 8.33 0.02 . 1 . . . . . . . . 5825 1 139 . 1 1 44 44 SER N N 15 115.81 0.08 . 1 . . . . . . . . 5825 1 140 . 1 1 44 44 SER CA C 13 62.84 0.2 . 1 . . . . . . . . 5825 1 141 . 1 1 45 45 LYS H H 1 7.84 0.02 . 1 . . . . . . . . 5825 1 142 . 1 1 45 45 LYS N N 15 121.28 0.08 . 1 . . . . . . . . 5825 1 143 . 1 1 45 45 LYS CA C 13 60.17 0.2 . 1 . . . . . . . . 5825 1 144 . 1 1 45 45 LYS CB C 13 32.98 0.2 . 1 . . . . . . . . 5825 1 145 . 1 1 46 46 ALA H H 1 8.69 0.02 . 1 . . . . . . . . 5825 1 146 . 1 1 46 46 ALA N N 15 121.4 0.08 . 1 . . . . . . . . 5825 1 147 . 1 1 46 46 ALA CA C 13 55.07 0.2 . 1 . . . . . . . . 5825 1 148 . 1 1 46 46 ALA CB C 13 17.69 0.2 . 1 . . . . . . . . 5825 1 149 . 1 1 47 47 PHE H H 1 8.75 0.02 . 1 . . . . . . . . 5825 1 150 . 1 1 47 47 PHE N N 15 120.3 0.08 . 1 . . . . . . . . 5825 1 151 . 1 1 47 47 PHE CA C 13 61.42 0.2 . 1 . . . . . . . . 5825 1 152 . 1 1 47 47 PHE CB C 13 39.86 0.2 . 1 . . . . . . . . 5825 1 153 . 1 1 48 48 PHE H H 1 8.28 0.02 . 1 . . . . . . . . 5825 1 154 . 1 1 48 48 PHE N N 15 120.23 0.08 . 1 . . . . . . . . 5825 1 155 . 1 1 48 48 PHE CA C 13 61.31 0.2 . 1 . . . . . . . . 5825 1 156 . 1 1 48 48 PHE CB C 13 38.83 0.2 . 1 . . . . . . . . 5825 1 157 . 1 1 49 49 ALA H H 1 7.62 0.02 . 1 . . . . . . . . 5825 1 158 . 1 1 49 49 ALA N N 15 117.98 0.08 . 1 . . . . . . . . 5825 1 159 . 1 1 49 49 ALA CA C 13 51.94 0.2 . 1 . . . . . . . . 5825 1 160 . 1 1 49 49 ALA CB C 13 20.23 0.2 . 1 . . . . . . . . 5825 1 161 . 1 1 50 50 ASP H H 1 7.8 0.02 . 1 . . . . . . . . 5825 1 162 . 1 1 50 50 ASP N N 15 117.62 0.08 . 1 . . . . . . . . 5825 1 163 . 1 1 50 50 ASP CA C 13 55.1 0.2 . 1 . . . . . . . . 5825 1 164 . 1 1 50 50 ASP CB C 13 40.14 0.2 . 1 . . . . . . . . 5825 1 165 . 1 1 51 51 ILE H H 1 7.39 0.02 . 1 . . . . . . . . 5825 1 166 . 1 1 51 51 ILE N N 15 114.35 0.08 . 1 . . . . . . . . 5825 1 167 . 1 1 51 51 ILE CA C 13 59.65 0.2 . 1 . . . . . . . . 5825 1 168 . 1 1 51 51 ILE CB C 13 37.52 0.2 . 1 . . . . . . . . 5825 1 169 . 1 1 52 52 SER H H 1 8.51 0.02 . 1 . . . . . . . . 5825 1 170 . 1 1 52 52 SER N N 15 119.69 0.08 . 1 . . . . . . . . 5825 1 171 . 1 1 52 52 SER CA C 13 57.14 0.2 . 1 . . . . . . . . 5825 1 172 . 1 1 52 52 SER CB C 13 65.42 0.2 . 1 . . . . . . . . 5825 1 173 . 1 1 53 53 VAL H H 1 8.77 0.02 . 1 . . . . . . . . 5825 1 174 . 1 1 53 53 VAL N N 15 123.02 0.08 . 1 . . . . . . . . 5825 1 175 . 1 1 54 54 SER CA C 13 62.23 0.2 . 1 . . . . . . . . 5825 1 176 . 1 1 55 55 GLN H H 1 7.6 0.02 . 1 . . . . . . . . 5825 1 177 . 1 1 55 55 GLN N N 15 121.15 0.08 . 1 . . . . . . . . 5825 1 178 . 1 1 55 55 GLN CA C 13 58.88 0.2 . 1 . . . . . . . . 5825 1 179 . 1 1 55 55 GLN CB C 13 29.46 0.2 . 1 . . . . . . . . 5825 1 180 . 1 1 56 56 VAL H H 1 7.53 0.02 . 1 . . . . . . . . 5825 1 181 . 1 1 56 56 VAL N N 15 121.06 0.08 . 1 . . . . . . . . 5825 1 182 . 1 1 56 56 VAL CA C 13 67.13 0.2 . 1 . . . . . . . . 5825 1 183 . 1 1 56 56 VAL CB C 13 31.11 0.2 . 1 . . . . . . . . 5825 1 184 . 1 1 57 57 LEU H H 1 8.06 0.02 . 1 . . . . . . . . 5825 1 185 . 1 1 57 57 LEU N N 15 119.31 0.08 . 1 . . . . . . . . 5825 1 186 . 1 1 57 57 LEU CA C 13 58.92 0.2 . 1 . . . . . . . . 5825 1 187 . 1 1 57 57 LEU CB C 13 41.04 0.2 . 1 . . . . . . . . 5825 1 188 . 1 1 58 58 GLU H H 1 7.71 0.02 . 1 . . . . . . . . 5825 1 189 . 1 1 58 58 GLU N N 15 117.52 0.08 . 1 . . . . . . . . 5825 1 190 . 1 1 58 58 GLU CA C 13 59.92 0.2 . 1 . . . . . . . . 5825 1 191 . 1 1 58 58 GLU CB C 13 30.04 0.2 . 1 . . . . . . . . 5825 1 192 . 1 1 59 59 ILE H H 1 7.56 0.02 . 1 . . . . . . . . 5825 1 193 . 1 1 59 59 ILE N N 15 120.21 0.08 . 1 . . . . . . . . 5825 1 194 . 1 1 59 59 ILE CA C 13 65.62 0.2 . 1 . . . . . . . . 5825 1 195 . 1 1 59 59 ILE CB C 13 38.42 0.2 . 1 . . . . . . . . 5825 1 196 . 1 1 60 60 HIS H H 1 7.84 0.02 . 1 . . . . . . . . 5825 1 197 . 1 1 60 60 HIS N N 15 120.01 0.08 . 1 . . . . . . . . 5825 1 198 . 1 1 60 60 HIS CA C 13 61.39 0.2 . 1 . . . . . . . . 5825 1 199 . 1 1 60 60 HIS CB C 13 31.6 0.2 . 1 . . . . . . . . 5825 1 200 . 1 1 61 61 VAL H H 1 8.69 0.02 . 1 . . . . . . . . 5825 1 201 . 1 1 61 61 VAL N N 15 118.54 0.08 . 1 . . . . . . . . 5825 1 202 . 1 1 61 61 VAL CA C 13 67.07 0.2 . 1 . . . . . . . . 5825 1 203 . 1 1 61 61 VAL CB C 13 32.03 0.2 . 1 . . . . . . . . 5825 1 204 . 1 1 62 62 GLU H H 1 8.21 0.02 . 1 . . . . . . . . 5825 1 205 . 1 1 62 62 GLU N N 15 120.1 0.08 . 1 . . . . . . . . 5825 1 206 . 1 1 62 62 GLU CA C 13 59.44 0.2 . 1 . . . . . . . . 5825 1 207 . 1 1 62 62 GLU CB C 13 29.94 0.2 . 1 . . . . . . . . 5825 1 208 . 1 1 63 63 LEU H H 1 7.89 0.02 . 1 . . . . . . . . 5825 1 209 . 1 1 63 63 LEU N N 15 121.26 0.08 . 1 . . . . . . . . 5825 1 210 . 1 1 63 63 LEU CA C 13 57.51 0.2 . 1 . . . . . . . . 5825 1 211 . 1 1 63 63 LEU CB C 13 40.97 0.2 . 1 . . . . . . . . 5825 1 212 . 1 1 64 64 MET H H 1 8.67 0.02 . 1 . . . . . . . . 5825 1 213 . 1 1 64 64 MET N N 15 118.39 0.08 . 1 . . . . . . . . 5825 1 214 . 1 1 64 64 MET CA C 13 57.04 0.2 . 1 . . . . . . . . 5825 1 215 . 1 1 64 64 MET CB C 13 32.86 0.2 . 1 . . . . . . . . 5825 1 216 . 1 1 65 65 ASP H H 1 8.3 0.02 . 1 . . . . . . . . 5825 1 217 . 1 1 65 65 ASP N N 15 121.35 0.08 . 1 . . . . . . . . 5825 1 218 . 1 1 65 65 ASP CA C 13 57.8 0.2 . 1 . . . . . . . . 5825 1 219 . 1 1 65 65 ASP CB C 13 41.37 0.2 . 1 . . . . . . . . 5825 1 220 . 1 1 66 66 THR H H 1 7.88 0.02 . 1 . . . . . . . . 5825 1 221 . 1 1 66 66 THR N N 15 115.89 0.08 . 1 . . . . . . . . 5825 1 222 . 1 1 66 66 THR CA C 13 66.56 0.2 . 1 . . . . . . . . 5825 1 223 . 1 1 66 66 THR CB C 13 68.99 0.2 . 1 . . . . . . . . 5825 1 224 . 1 1 67 67 PHE H H 1 8.69 0.02 . 1 . . . . . . . . 5825 1 225 . 1 1 67 67 PHE N N 15 122.4 0.08 . 1 . . . . . . . . 5825 1 226 . 1 1 67 67 PHE CA C 13 58.94 0.2 . 1 . . . . . . . . 5825 1 227 . 1 1 67 67 PHE CB C 13 38.55 0.2 . 1 . . . . . . . . 5825 1 228 . 1 1 68 68 SER H H 1 8.85 0.02 . 1 . . . . . . . . 5825 1 229 . 1 1 68 68 SER N N 15 115.79 0.08 . 1 . . . . . . . . 5825 1 230 . 1 1 68 68 SER CA C 13 62.98 0.2 . 1 . . . . . . . . 5825 1 231 . 1 1 69 69 LYS H H 1 7.72 0.02 . 1 . . . . . . . . 5825 1 232 . 1 1 69 69 LYS N N 15 119.87 0.08 . 1 . . . . . . . . 5825 1 233 . 1 1 69 69 LYS CA C 13 59.52 0.2 . 1 . . . . . . . . 5825 1 234 . 1 1 69 69 LYS CB C 13 32.61 0.2 . 1 . . . . . . . . 5825 1 235 . 1 1 70 70 GLN H H 1 7.67 0.02 . 1 . . . . . . . . 5825 1 236 . 1 1 70 70 GLN N N 15 119.02 0.08 . 1 . . . . . . . . 5825 1 237 . 1 1 70 70 GLN CA C 13 58.44 0.2 . 1 . . . . . . . . 5825 1 238 . 1 1 70 70 GLN CB C 13 28.6 0.2 . 1 . . . . . . . . 5825 1 239 . 1 1 71 71 LEU H H 1 8.38 0.02 . 1 . . . . . . . . 5825 1 240 . 1 1 71 71 LEU N N 15 119.97 0.08 . 1 . . . . . . . . 5825 1 241 . 1 1 71 71 LEU CA C 13 57.99 0.2 . 1 . . . . . . . . 5825 1 242 . 1 1 71 71 LEU CB C 13 41.22 0.2 . 1 . . . . . . . . 5825 1 243 . 1 1 72 72 LYS H H 1 8.02 0.02 . 1 . . . . . . . . 5825 1 244 . 1 1 72 72 LYS N N 15 118.7 0.08 . 1 . . . . . . . . 5825 1 245 . 1 1 72 72 LYS CA C 13 58.96 0.2 . 1 . . . . . . . . 5825 1 246 . 1 1 72 72 LYS CB C 13 32.48 0.2 . 1 . . . . . . . . 5825 1 247 . 1 1 73 73 LEU H H 1 7.78 0.02 . 1 . . . . . . . . 5825 1 248 . 1 1 73 73 LEU N N 15 121.31 0.08 . 1 . . . . . . . . 5825 1 249 . 1 1 73 73 LEU CA C 13 57.4 0.2 . 1 . . . . . . . . 5825 1 250 . 1 1 73 73 LEU CB C 13 42.15 0.2 . 1 . . . . . . . . 5825 1 251 . 1 1 74 74 GLU H H 1 7.81 0.02 . 1 . . . . . . . . 5825 1 252 . 1 1 74 74 GLU N N 15 117.1 0.08 . 1 . . . . . . . . 5825 1 253 . 1 1 74 74 GLU CA C 13 56.66 0.2 . 1 . . . . . . . . 5825 1 254 . 1 1 74 74 GLU CB C 13 30.89 0.2 . 1 . . . . . . . . 5825 1 255 . 1 1 75 75 GLY H H 1 8.02 0.02 . 1 . . . . . . . . 5825 1 256 . 1 1 75 75 GLY N N 15 108.91 0.08 . 1 . . . . . . . . 5825 1 257 . 1 1 75 75 GLY CA C 13 46.22 0.2 . 1 . . . . . . . . 5825 1 258 . 1 1 76 76 ARG H H 1 8.06 0.02 . 1 . . . . . . . . 5825 1 259 . 1 1 76 76 ARG N N 15 119.65 0.08 . 1 . . . . . . . . 5825 1 260 . 1 1 76 76 ARG CA C 13 55.2 0.2 . 1 . . . . . . . . 5825 1 261 . 1 1 77 77 SER H H 1 8.28 0.02 . 1 . . . . . . . . 5825 1 262 . 1 1 77 77 SER N N 15 115.15 0.08 . 1 . . . . . . . . 5825 1 263 . 1 1 77 77 SER CA C 13 58.59 0.2 . 1 . . . . . . . . 5825 1 264 . 1 1 77 77 SER CB C 13 63.97 0.2 . 1 . . . . . . . . 5825 1 265 . 1 1 78 78 GLU H H 1 8.78 0.02 . 1 . . . . . . . . 5825 1 266 . 1 1 78 78 GLU N N 15 122.12 0.08 . 1 . . . . . . . . 5825 1 267 . 1 1 78 78 GLU CA C 13 57.38 0.2 . 1 . . . . . . . . 5825 1 268 . 1 1 78 78 GLU CB C 13 29.96 0.2 . 1 . . . . . . . . 5825 1 269 . 1 1 79 79 ASP H H 1 8.35 0.02 . 1 . . . . . . . . 5825 1 270 . 1 1 79 79 ASP N N 15 122.09 0.08 . 1 . . . . . . . . 5825 1 271 . 1 1 79 79 ASP CA C 13 56.44 0.2 . 1 . . . . . . . . 5825 1 272 . 1 1 79 79 ASP CB C 13 40.21 0.2 . 1 . . . . . . . . 5825 1 273 . 1 1 80 80 ILE H H 1 7.52 0.02 . 1 . . . . . . . . 5825 1 274 . 1 1 80 80 ILE N N 15 118.1 0.08 . 1 . . . . . . . . 5825 1 275 . 1 1 80 80 ILE CA C 13 62.45 0.2 . 1 . . . . . . . . 5825 1 276 . 1 1 80 80 ILE CB C 13 38.5 0.2 . 1 . . . . . . . . 5825 1 277 . 1 1 81 81 LEU H H 1 7.77 0.02 . 1 . . . . . . . . 5825 1 278 . 1 1 81 81 LEU N N 15 119.62 0.08 . 1 . . . . . . . . 5825 1 279 . 1 1 82 82 LEU H H 1 7.63 0.02 . 1 . . . . . . . . 5825 1 280 . 1 1 82 82 LEU N N 15 120.09 0.08 . 1 . . . . . . . . 5825 1 281 . 1 1 83 83 ASP H H 1 7.63 0.02 . 1 . . . . . . . . 5825 1 282 . 1 1 83 83 ASP N N 15 119.77 0.08 . 1 . . . . . . . . 5825 1 283 . 1 1 84 84 TYR CA C 13 60.34 0.2 . 1 . . . . . . . . 5825 1 284 . 1 1 85 85 ARG H H 1 8.27 0.02 . 1 . . . . . . . . 5825 1 285 . 1 1 85 85 ARG N N 15 120 0.08 . 1 . . . . . . . . 5825 1 286 . 1 1 85 85 ARG CA C 13 60.57 0.2 . 1 . . . . . . . . 5825 1 287 . 1 1 85 85 ARG CB C 13 30.5 0.2 . 1 . . . . . . . . 5825 1 288 . 1 1 86 86 LEU H H 1 7.9 0.02 . 1 . . . . . . . . 5825 1 289 . 1 1 86 86 LEU N N 15 116.71 0.08 . 1 . . . . . . . . 5825 1 290 . 1 1 86 86 LEU CA C 13 58.18 0.2 . 1 . . . . . . . . 5825 1 291 . 1 1 86 86 LEU CB C 13 41.45 0.2 . 1 . . . . . . . . 5825 1 292 . 1 1 87 87 THR H H 1 6.6 0.02 . 1 . . . . . . . . 5825 1 293 . 1 1 87 87 THR N N 15 115.95 0.08 . 1 . . . . . . . . 5825 1 294 . 1 1 87 87 THR CA C 13 66.09 0.2 . 1 . . . . . . . . 5825 1 295 . 1 1 88 88 LEU H H 1 7.05 0.02 . 1 . . . . . . . . 5825 1 296 . 1 1 88 88 LEU N N 15 120.72 0.08 . 1 . . . . . . . . 5825 1 297 . 1 1 88 88 LEU CA C 13 57.78 0.2 . 1 . . . . . . . . 5825 1 298 . 1 1 88 88 LEU CB C 13 41.32 0.2 . 1 . . . . . . . . 5825 1 299 . 1 1 89 89 ILE H H 1 7.84 0.02 . 1 . . . . . . . . 5825 1 300 . 1 1 89 89 ILE N N 15 117.78 0.08 . 1 . . . . . . . . 5825 1 301 . 1 1 89 89 ILE CA C 13 66.33 0.2 . 1 . . . . . . . . 5825 1 302 . 1 1 89 89 ILE CB C 13 38.14 0.2 . 1 . . . . . . . . 5825 1 303 . 1 1 90 90 ASP H H 1 7.65 0.02 . 1 . . . . . . . . 5825 1 304 . 1 1 90 90 ASP N N 15 119.02 0.08 . 1 . . . . . . . . 5825 1 305 . 1 1 90 90 ASP CA C 13 57.26 0.2 . 1 . . . . . . . . 5825 1 306 . 1 1 90 90 ASP CB C 13 41.29 0.2 . 1 . . . . . . . . 5825 1 307 . 1 1 91 91 VAL H H 1 8.36 0.02 . 1 . . . . . . . . 5825 1 308 . 1 1 91 91 VAL N N 15 119.28 0.08 . 1 . . . . . . . . 5825 1 309 . 1 1 91 91 VAL CA C 13 68.12 0.2 . 1 . . . . . . . . 5825 1 310 . 1 1 91 91 VAL CB C 13 31.82 0.2 . 1 . . . . . . . . 5825 1 311 . 1 1 92 92 ILE H H 1 8.88 0.02 . 1 . . . . . . . . 5825 1 312 . 1 1 92 92 ILE N N 15 116.64 0.08 . 1 . . . . . . . . 5825 1 313 . 1 1 92 92 ILE CA C 13 65.9 0.2 . 1 . . . . . . . . 5825 1 314 . 1 1 92 92 ILE CB C 13 37.55 0.2 . 1 . . . . . . . . 5825 1 315 . 1 1 93 93 ALA H H 1 9.33 0.02 . 1 . . . . . . . . 5825 1 316 . 1 1 93 93 ALA N N 15 124.91 0.08 . 1 . . . . . . . . 5825 1 317 . 1 1 93 93 ALA CA C 13 56.24 0.2 . 1 . . . . . . . . 5825 1 318 . 1 1 93 93 ALA CB C 13 18.26 0.2 . 1 . . . . . . . . 5825 1 319 . 1 1 94 94 HIS H H 1 8.08 0.02 . 1 . . . . . . . . 5825 1 320 . 1 1 94 94 HIS N N 15 116.15 0.08 . 1 . . . . . . . . 5825 1 321 . 1 1 94 94 HIS CA C 13 60.95 0.2 . 1 . . . . . . . . 5825 1 322 . 1 1 94 94 HIS CB C 13 29.86 0.2 . 1 . . . . . . . . 5825 1 323 . 1 1 95 95 LEU H H 1 8.71 0.02 . 1 . . . . . . . . 5825 1 324 . 1 1 95 95 LEU N N 15 123.72 0.08 . 1 . . . . . . . . 5825 1 325 . 1 1 95 95 LEU CA C 13 58.27 0.2 . 1 . . . . . . . . 5825 1 326 . 1 1 95 95 LEU CB C 13 42.86 0.2 . 1 . . . . . . . . 5825 1 327 . 1 1 96 96 CYS H H 1 9.05 0.02 . 1 . . . . . . . . 5825 1 328 . 1 1 96 96 CYS N N 15 118.97 0.08 . 1 . . . . . . . . 5825 1 329 . 1 1 96 96 CYS CA C 13 62.72 0.2 . 1 . . . . . . . . 5825 1 330 . 1 1 96 96 CYS CB C 13 38.8 0.2 . 1 . . . . . . . . 5825 1 331 . 1 1 97 97 GLU H H 1 8.43 0.02 . 1 . . . . . . . . 5825 1 332 . 1 1 97 97 GLU N N 15 119.9 0.08 . 1 . . . . . . . . 5825 1 333 . 1 1 97 97 GLU CA C 13 58.41 0.2 . 1 . . . . . . . . 5825 1 334 . 1 1 97 97 GLU CB C 13 29.72 0.2 . 1 . . . . . . . . 5825 1 335 . 1 1 98 98 MET H H 1 7.7 0.02 . 1 . . . . . . . . 5825 1 336 . 1 1 98 98 MET N N 15 119.78 0.08 . 1 . . . . . . . . 5825 1 337 . 1 1 98 98 MET CA C 13 58.55 0.2 . 1 . . . . . . . . 5825 1 338 . 1 1 98 98 MET CB C 13 31.36 0.2 . 1 . . . . . . . . 5825 1 339 . 1 1 99 99 TYR H H 1 7.92 0.02 . 1 . . . . . . . . 5825 1 340 . 1 1 99 99 TYR N N 15 117.43 0.08 . 1 . . . . . . . . 5825 1 341 . 1 1 99 99 TYR CA C 13 60.33 0.2 . 1 . . . . . . . . 5825 1 342 . 1 1 100 100 ARG H H 1 8.16 0.02 . 1 . . . . . . . . 5825 1 343 . 1 1 100 100 ARG N N 15 119.07 0.08 . 1 . . . . . . . . 5825 1 344 . 1 1 100 100 ARG CA C 13 60.18 0.2 . 1 . . . . . . . . 5825 1 345 . 1 1 100 100 ARG CB C 13 30.65 0.2 . 1 . . . . . . . . 5825 1 346 . 1 1 101 101 ARG H H 1 7.98 0.02 . 1 . . . . . . . . 5825 1 347 . 1 1 101 101 ARG N N 15 115.54 0.08 . 1 . . . . . . . . 5825 1 348 . 1 1 101 101 ARG CA C 13 57.94 0.2 . 1 . . . . . . . . 5825 1 349 . 1 1 101 101 ARG CB C 13 30.3 0.2 . 1 . . . . . . . . 5825 1 350 . 1 1 102 102 SER H H 1 7.6 0.02 . 1 . . . . . . . . 5825 1 351 . 1 1 102 102 SER N N 15 114.15 0.08 . 1 . . . . . . . . 5825 1 352 . 1 1 102 102 SER CA C 13 59.64 0.2 . 1 . . . . . . . . 5825 1 353 . 1 1 102 102 SER CB C 13 64.44 0.2 . 1 . . . . . . . . 5825 1 354 . 1 1 103 103 ILE H H 1 7.23 0.02 . 1 . . . . . . . . 5825 1 355 . 1 1 103 103 ILE N N 15 121.68 0.08 . 1 . . . . . . . . 5825 1 356 . 1 1 104 104 PRO CA C 13 63.22 0.2 . 1 . . . . . . . . 5825 1 357 . 1 1 104 104 PRO CB C 13 31.51 0.2 . 1 . . . . . . . . 5825 1 358 . 1 1 105 105 ARG H H 1 8.27 0.02 . 1 . . . . . . . . 5825 1 359 . 1 1 105 105 ARG N N 15 122.48 0.08 . 1 . . . . . . . . 5825 1 360 . 1 1 105 105 ARG CA C 13 55.21 0.2 . 1 . . . . . . . . 5825 1 361 . 1 1 105 105 ARG CB C 13 32.24 0.2 . 1 . . . . . . . . 5825 1 362 . 1 1 106 106 GLU H H 1 8.38 0.02 . 1 . . . . . . . . 5825 1 363 . 1 1 106 106 GLU N N 15 122.26 0.08 . 1 . . . . . . . . 5825 1 364 . 1 1 106 106 GLU CA C 13 56.7 0.2 . 1 . . . . . . . . 5825 1 365 . 1 1 106 106 GLU CB C 13 30.53 0.2 . 1 . . . . . . . . 5825 1 366 . 1 1 107 107 VAL H H 1 7.72 0.02 . 1 . . . . . . . . 5825 1 367 . 1 1 107 107 VAL N N 15 125.23 0.08 . 1 . . . . . . . . 5825 1 stop_ save_