data_27768 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27768 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the ShkA kinase Rec1 domain from Caulobacter crescentus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-01-30 _Entry.Accession_date 2019-01-30 _Entry.Last_release_date 2019-02-01 _Entry.Original_release_date 2019-02-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 Raphael Boehm . . . . 27768 2 Sebastian Hiller . . . . 27768 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27768 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 240 27768 '15N chemical shifts' 116 27768 '1H chemical shifts' 116 27768 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 . . 2019-12-12 . original BMRB . 27768 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27882 'Different Receiver domain (Rec2) of the same ShkA kinase protein of Caulobacter crescentus' 27768 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27768 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; A second-messenger-induced genetic program drives bacterial G1/S transition ; _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 Raphael Boehm . . . . 27768 1 2 Sebastian Hiller . . . . 27768 1 3 Andreas Kaczmarczyk . . . . 27768 1 4 Antje Hampel . Marie . . 27768 1 5 Christoph 'von Arx' . . . . 27768 1 6 Jutta Nesper . . . . 27768 1 7 Badri Dubey . N. . . 27768 1 8 Tilman Schirmer . . . . 27768 1 9 Urs Jenal . . . . 27768 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 27768 1 c-di-GMP 27768 1 'histidine kinase' 27768 1 pseudo-receiver 27768 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27768 _Assembly.ID 1 _Assembly.Name ShkA-Rec1 _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 . _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 Rec1 1 $ShkA-Rec1 A . yes native no no . . . 27768 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ShkA-Rec1 _Entity.Sf_category entity _Entity.Sf_framecode ShkA-Rec1 _Entity.Entry_ID 27768 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ShkA-Rec1 _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 ; MGSSHHHHHHSSGLVPRGSH MAPLEGRNVAIASPNAIVRA ATARQIEAAGGRAYAAVDIA SALAGAPADAVLLIDAALSG PRGALKPPAGRRSVVLLTPE QRDRIDRLKAAGFSGYLIKP LRAASLVAQVLQAVTADGVA EDEPAHDDRIA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-21 represent a non-native affinity tag. Residue 22 corresponds to residue number 244 of full-length ShkA. ; _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 151 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15520 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Histine Kinase' 27768 1 Phosphorelay 27768 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 . MET . 27768 1 2 . GLY . 27768 1 3 . SER . 27768 1 4 . SER . 27768 1 5 . HIS . 27768 1 6 . HIS . 27768 1 7 . HIS . 27768 1 8 . HIS . 27768 1 9 . HIS . 27768 1 10 . HIS . 27768 1 11 . SER . 27768 1 12 . SER . 27768 1 13 . GLY . 27768 1 14 . LEU . 27768 1 15 . VAL . 27768 1 16 . PRO . 27768 1 17 . ARG . 27768 1 18 . GLY . 27768 1 19 . SER . 27768 1 20 . HIS . 27768 1 21 . MET . 27768 1 22 . ALA . 27768 1 23 . PRO . 27768 1 24 . LEU . 27768 1 25 . GLU . 27768 1 26 . GLY . 27768 1 27 . ARG . 27768 1 28 . ASN . 27768 1 29 . VAL . 27768 1 30 . ALA . 27768 1 31 . ILE . 27768 1 32 . ALA . 27768 1 33 . SER . 27768 1 34 . PRO . 27768 1 35 . ASN . 27768 1 36 . ALA . 27768 1 37 . ILE . 27768 1 38 . VAL . 27768 1 39 . ARG . 27768 1 40 . ALA . 27768 1 41 . ALA . 27768 1 42 . THR . 27768 1 43 . ALA . 27768 1 44 . ARG . 27768 1 45 . GLN . 27768 1 46 . ILE . 27768 1 47 . GLU . 27768 1 48 . ALA . 27768 1 49 . ALA . 27768 1 50 . GLY . 27768 1 51 . GLY . 27768 1 52 . ARG . 27768 1 53 . ALA . 27768 1 54 . TYR . 27768 1 55 . ALA . 27768 1 56 . ALA . 27768 1 57 . VAL . 27768 1 58 . ASP . 27768 1 59 . ILE . 27768 1 60 . ALA . 27768 1 61 . SER . 27768 1 62 . ALA . 27768 1 63 . LEU . 27768 1 64 . ALA . 27768 1 65 . GLY . 27768 1 66 . ALA . 27768 1 67 . PRO . 27768 1 68 . ALA . 27768 1 69 . ASP . 27768 1 70 . ALA . 27768 1 71 . VAL . 27768 1 72 . LEU . 27768 1 73 . LEU . 27768 1 74 . ILE . 27768 1 75 . ASP . 27768 1 76 . ALA . 27768 1 77 . ALA . 27768 1 78 . LEU . 27768 1 79 . SER . 27768 1 80 . GLY . 27768 1 81 . PRO . 27768 1 82 . ARG . 27768 1 83 . GLY . 27768 1 84 . ALA . 27768 1 85 . LEU . 27768 1 86 . LYS . 27768 1 87 . PRO . 27768 1 88 . PRO . 27768 1 89 . ALA . 27768 1 90 . GLY . 27768 1 91 . ARG . 27768 1 92 . ARG . 27768 1 93 . SER . 27768 1 94 . VAL . 27768 1 95 . VAL . 27768 1 96 . LEU . 27768 1 97 . LEU . 27768 1 98 . THR . 27768 1 99 . PRO . 27768 1 100 . GLU . 27768 1 101 . GLN . 27768 1 102 . ARG . 27768 1 103 . ASP . 27768 1 104 . ARG . 27768 1 105 . ILE . 27768 1 106 . ASP . 27768 1 107 . ARG . 27768 1 108 . LEU . 27768 1 109 . LYS . 27768 1 110 . ALA . 27768 1 111 . ALA . 27768 1 112 . GLY . 27768 1 113 . PHE . 27768 1 114 . SER . 27768 1 115 . GLY . 27768 1 116 . TYR . 27768 1 117 . LEU . 27768 1 118 . ILE . 27768 1 119 . LYS . 27768 1 120 . PRO . 27768 1 121 . LEU . 27768 1 122 . ARG . 27768 1 123 . ALA . 27768 1 124 . ALA . 27768 1 125 . SER . 27768 1 126 . LEU . 27768 1 127 . VAL . 27768 1 128 . ALA . 27768 1 129 . GLN . 27768 1 130 . VAL . 27768 1 131 . LEU . 27768 1 132 . GLN . 27768 1 133 . ALA . 27768 1 134 . VAL . 27768 1 135 . THR . 27768 1 136 . ALA . 27768 1 137 . ASP . 27768 1 138 . GLY . 27768 1 139 . VAL . 27768 1 140 . ALA . 27768 1 141 . GLU . 27768 1 142 . ASP . 27768 1 143 . GLU . 27768 1 144 . PRO . 27768 1 145 . ALA . 27768 1 146 . HIS . 27768 1 147 . ASP . 27768 1 148 . ASP . 27768 1 149 . ARG . 27768 1 150 . ILE . 27768 1 151 . ALA . 27768 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27768 1 . GLY 2 2 27768 1 . SER 3 3 27768 1 . SER 4 4 27768 1 . HIS 5 5 27768 1 . HIS 6 6 27768 1 . HIS 7 7 27768 1 . HIS 8 8 27768 1 . HIS 9 9 27768 1 . HIS 10 10 27768 1 . SER 11 11 27768 1 . SER 12 12 27768 1 . GLY 13 13 27768 1 . LEU 14 14 27768 1 . VAL 15 15 27768 1 . PRO 16 16 27768 1 . ARG 17 17 27768 1 . GLY 18 18 27768 1 . SER 19 19 27768 1 . HIS 20 20 27768 1 . MET 21 21 27768 1 . ALA 22 22 27768 1 . PRO 23 23 27768 1 . LEU 24 24 27768 1 . GLU 25 25 27768 1 . GLY 26 26 27768 1 . ARG 27 27 27768 1 . ASN 28 28 27768 1 . VAL 29 29 27768 1 . ALA 30 30 27768 1 . ILE 31 31 27768 1 . ALA 32 32 27768 1 . SER 33 33 27768 1 . PRO 34 34 27768 1 . ASN 35 35 27768 1 . ALA 36 36 27768 1 . ILE 37 37 27768 1 . VAL 38 38 27768 1 . ARG 39 39 27768 1 . ALA 40 40 27768 1 . ALA 41 41 27768 1 . THR 42 42 27768 1 . ALA 43 43 27768 1 . ARG 44 44 27768 1 . GLN 45 45 27768 1 . ILE 46 46 27768 1 . GLU 47 47 27768 1 . ALA 48 48 27768 1 . ALA 49 49 27768 1 . GLY 50 50 27768 1 . GLY 51 51 27768 1 . ARG 52 52 27768 1 . ALA 53 53 27768 1 . TYR 54 54 27768 1 . ALA 55 55 27768 1 . ALA 56 56 27768 1 . VAL 57 57 27768 1 . ASP 58 58 27768 1 . ILE 59 59 27768 1 . ALA 60 60 27768 1 . SER 61 61 27768 1 . ALA 62 62 27768 1 . LEU 63 63 27768 1 . ALA 64 64 27768 1 . GLY 65 65 27768 1 . ALA 66 66 27768 1 . PRO 67 67 27768 1 . ALA 68 68 27768 1 . ASP 69 69 27768 1 . ALA 70 70 27768 1 . VAL 71 71 27768 1 . LEU 72 72 27768 1 . LEU 73 73 27768 1 . ILE 74 74 27768 1 . ASP 75 75 27768 1 . ALA 76 76 27768 1 . ALA 77 77 27768 1 . LEU 78 78 27768 1 . SER 79 79 27768 1 . GLY 80 80 27768 1 . PRO 81 81 27768 1 . ARG 82 82 27768 1 . GLY 83 83 27768 1 . ALA 84 84 27768 1 . LEU 85 85 27768 1 . LYS 86 86 27768 1 . PRO 87 87 27768 1 . PRO 88 88 27768 1 . ALA 89 89 27768 1 . GLY 90 90 27768 1 . ARG 91 91 27768 1 . ARG 92 92 27768 1 . SER 93 93 27768 1 . VAL 94 94 27768 1 . VAL 95 95 27768 1 . LEU 96 96 27768 1 . LEU 97 97 27768 1 . THR 98 98 27768 1 . PRO 99 99 27768 1 . GLU 100 100 27768 1 . GLN 101 101 27768 1 . ARG 102 102 27768 1 . ASP 103 103 27768 1 . ARG 104 104 27768 1 . ILE 105 105 27768 1 . ASP 106 106 27768 1 . ARG 107 107 27768 1 . LEU 108 108 27768 1 . LYS 109 109 27768 1 . ALA 110 110 27768 1 . ALA 111 111 27768 1 . GLY 112 112 27768 1 . PHE 113 113 27768 1 . SER 114 114 27768 1 . GLY 115 115 27768 1 . TYR 116 116 27768 1 . LEU 117 117 27768 1 . ILE 118 118 27768 1 . LYS 119 119 27768 1 . PRO 120 120 27768 1 . LEU 121 121 27768 1 . ARG 122 122 27768 1 . ALA 123 123 27768 1 . ALA 124 124 27768 1 . SER 125 125 27768 1 . LEU 126 126 27768 1 . VAL 127 127 27768 1 . ALA 128 128 27768 1 . GLN 129 129 27768 1 . VAL 130 130 27768 1 . LEU 131 131 27768 1 . GLN 132 132 27768 1 . ALA 133 133 27768 1 . VAL 134 134 27768 1 . THR 135 135 27768 1 . ALA 136 136 27768 1 . ASP 137 137 27768 1 . GLY 138 138 27768 1 . VAL 139 139 27768 1 . ALA 140 140 27768 1 . GLU 141 141 27768 1 . ASP 142 142 27768 1 . GLU 143 143 27768 1 . PRO 144 144 27768 1 . ALA 145 145 27768 1 . HIS 146 146 27768 1 . ASP 147 147 27768 1 . ASP 148 148 27768 1 . ARG 149 149 27768 1 . ILE 150 150 27768 1 . ALA 151 151 27768 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 27768 _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 $ShkA-Rec1 . 155892 organism . 'Caulobacter crescentus' 'Caulobacter crescentus' . . Bacteria . Caulobacter crescentus . . . . . . . . . . . . . 27768 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 27768 _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 $ShkA-Rec1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET . . . 27768 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27768 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ShkA-Rec1 '[U-99% 13C; U-99% 15N]' . . 1 $ShkA-Rec1 . . 0.95 . . mM . . . . 27768 1 2 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 27768 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27768 1 4 'magnesium sulfate' 'natural abundance' . . . . . . 2 . . mM . . . . 27768 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 27768 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 78 . mM 27768 1 pH 7.2 . pH 27768 1 pressure 1 . atm 27768 1 temperature 298.15 . K 27768 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27768 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rochus Keller' . . 27768 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27768 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27768 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27768 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 27768 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 27768 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27768 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27768 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27768 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27768 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27768 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27768 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27768 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27768 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'TROSY offset: amide protons.' _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' . . . 27768 1 2 '3D HNCA' . . . 27768 1 3 '3D HNCACB' . . . 27768 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 $CARA . . 27768 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.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 13 13 GLY CA C 13 45.047 0.300 . 1 . . . . . 13 GLY CA . 27768 1 2 . 1 1 14 14 LEU H H 1 7.884 0.020 . 1 . . . . . 14 LEU H . 27768 1 3 . 1 1 14 14 LEU CA C 13 54.859 0.300 . 1 . . . . . 14 LEU CA . 27768 1 4 . 1 1 14 14 LEU CB C 13 42.059 0.300 . 1 . . . . . 14 LEU CB . 27768 1 5 . 1 1 14 14 LEU N N 15 121.963 0.300 . 1 . . . . . 14 LEU N . 27768 1 6 . 1 1 15 15 VAL H H 1 7.912 0.020 . 1 . . . . . 15 VAL H . 27768 1 7 . 1 1 15 15 VAL CA C 13 59.557 0.300 . 1 . . . . . 15 VAL CA . 27768 1 8 . 1 1 15 15 VAL CB C 13 32.292 0.300 . 1 . . . . . 15 VAL CB . 27768 1 9 . 1 1 15 15 VAL N N 15 122.835 0.300 . 1 . . . . . 15 VAL N . 27768 1 10 . 1 1 21 21 MET H H 1 7.950 0.020 . 1 . . . . . 21 MET H . 27768 1 11 . 1 1 21 21 MET CA C 13 55.190 0.300 . 1 . . . . . 21 MET CA . 27768 1 12 . 1 1 21 21 MET CB C 13 32.457 0.300 . 1 . . . . . 21 MET CB . 27768 1 13 . 1 1 21 21 MET N N 15 121.115 0.300 . 1 . . . . . 21 MET N . 27768 1 14 . 1 1 22 22 ALA H H 1 8.351 0.020 . 1 . . . . . 22 ALA H . 27768 1 15 . 1 1 22 22 ALA CA C 13 50.077 0.300 . 1 . . . . . 22 ALA CA . 27768 1 16 . 1 1 22 22 ALA CB C 13 18.307 0.300 . 1 . . . . . 22 ALA CB . 27768 1 17 . 1 1 22 22 ALA N N 15 125.987 0.300 . 1 . . . . . 22 ALA N . 27768 1 18 . 1 1 23 23 PRO CA C 13 64.919 0.300 . 1 . . . . . 23 PRO CA . 27768 1 19 . 1 1 23 23 PRO CB C 13 32.070 0.300 . 1 . . . . . 23 PRO CB . 27768 1 20 . 1 1 24 24 LEU H H 1 8.285 0.020 . 1 . . . . . 24 LEU H . 27768 1 21 . 1 1 24 24 LEU CA C 13 52.537 0.300 . 1 . . . . . 24 LEU CA . 27768 1 22 . 1 1 24 24 LEU CB C 13 39.895 0.300 . 1 . . . . . 24 LEU CB . 27768 1 23 . 1 1 24 24 LEU N N 15 112.956 0.300 . 1 . . . . . 24 LEU N . 27768 1 24 . 1 1 25 25 GLU H H 1 7.260 0.020 . 1 . . . . . 25 GLU H . 27768 1 25 . 1 1 25 25 GLU CA C 13 58.231 0.300 . 1 . . . . . 25 GLU CA . 27768 1 26 . 1 1 25 25 GLU CB C 13 29.184 0.300 . 1 . . . . . 25 GLU CB . 27768 1 27 . 1 1 25 25 GLU N N 15 120.434 0.300 . 1 . . . . . 25 GLU N . 27768 1 28 . 1 1 26 26 GLY H H 1 8.666 0.020 . 1 . . . . . 26 GLY H . 27768 1 29 . 1 1 26 26 GLY CA C 13 45.295 0.300 . 1 . . . . . 26 GLY CA . 27768 1 30 . 1 1 26 26 GLY N N 15 114.988 0.300 . 1 . . . . . 26 GLY N . 27768 1 31 . 1 1 27 27 ARG H H 1 8.151 0.020 . 1 . . . . . 27 ARG H . 27768 1 32 . 1 1 27 27 ARG CA C 13 53.449 0.300 . 1 . . . . . 27 ARG CA . 27768 1 33 . 1 1 27 27 ARG CB C 13 29.684 0.300 . 1 . . . . . 27 ARG CB . 27768 1 34 . 1 1 27 27 ARG N N 15 118.217 0.300 . 1 . . . . . 27 ARG N . 27768 1 35 . 1 1 28 28 ASN H H 1 8.638 0.020 . 1 . . . . . 28 ASN H . 27768 1 36 . 1 1 28 28 ASN CA C 13 52.178 0.300 . 1 . . . . . 28 ASN CA . 27768 1 37 . 1 1 28 28 ASN CB C 13 40.117 0.300 . 1 . . . . . 28 ASN CB . 27768 1 38 . 1 1 28 28 ASN N N 15 121.245 0.300 . 1 . . . . . 28 ASN N . 27768 1 39 . 1 1 29 29 VAL H H 1 9.134 0.020 . 1 . . . . . 29 VAL H . 27768 1 40 . 1 1 29 29 VAL CA C 13 60.746 0.300 . 1 . . . . . 29 VAL CA . 27768 1 41 . 1 1 29 29 VAL CB C 13 35.223 0.300 . 1 . . . . . 29 VAL CB . 27768 1 42 . 1 1 29 29 VAL N N 15 123.488 0.300 . 1 . . . . . 29 VAL N . 27768 1 43 . 1 1 30 30 ALA H H 1 9.386 0.020 . 1 . . . . . 30 ALA H . 27768 1 44 . 1 1 30 30 ALA CA C 13 48.889 0.300 . 1 . . . . . 30 ALA CA . 27768 1 45 . 1 1 30 30 ALA CB C 13 21.360 0.300 . 1 . . . . . 30 ALA CB . 27768 1 46 . 1 1 30 30 ALA N N 15 130.133 0.300 . 1 . . . . . 30 ALA N . 27768 1 47 . 1 1 31 31 ILE H H 1 8.782 0.020 . 1 . . . . . 31 ILE H . 27768 1 48 . 1 1 31 31 ILE CA C 13 58.175 0.300 . 1 . . . . . 31 ILE CA . 27768 1 49 . 1 1 31 31 ILE CB C 13 41.615 0.300 . 1 . . . . . 31 ILE CB . 27768 1 50 . 1 1 31 31 ILE N N 15 121.103 0.300 . 1 . . . . . 31 ILE N . 27768 1 51 . 1 1 32 32 ALA H H 1 8.864 0.020 . 1 . . . . . 32 ALA H . 27768 1 52 . 1 1 32 32 ALA CA C 13 48.419 0.300 . 1 . . . . . 32 ALA CA . 27768 1 53 . 1 1 32 32 ALA CB C 13 19.306 0.300 . 1 . . . . . 32 ALA CB . 27768 1 54 . 1 1 32 32 ALA N N 15 130.012 0.300 . 1 . . . . . 32 ALA N . 27768 1 55 . 1 1 33 33 SER H H 1 8.336 0.020 . 1 . . . . . 33 SER H . 27768 1 56 . 1 1 33 33 SER CA C 13 55.356 0.300 . 1 . . . . . 33 SER CA . 27768 1 57 . 1 1 33 33 SER CB C 13 65.367 0.300 . 1 . . . . . 33 SER CB . 27768 1 58 . 1 1 33 33 SER N N 15 114.466 0.300 . 1 . . . . . 33 SER N . 27768 1 59 . 1 1 36 36 ALA CA C 13 55.411 0.300 . 1 . . . . . 36 ALA CA . 27768 1 60 . 1 1 36 36 ALA CB C 13 18.529 0.300 . 1 . . . . . 36 ALA CB . 27768 1 61 . 1 1 37 37 ILE H H 1 7.821 0.020 . 1 . . . . . 37 ILE H . 27768 1 62 . 1 1 37 37 ILE CA C 13 63.952 0.300 . 1 . . . . . 37 ILE CA . 27768 1 63 . 1 1 37 37 ILE CB C 13 36.510 0.300 . 1 . . . . . 37 ILE CB . 27768 1 64 . 1 1 37 37 ILE N N 15 119.505 0.300 . 1 . . . . . 37 ILE N . 27768 1 65 . 1 1 38 38 VAL H H 1 7.378 0.020 . 1 . . . . . 38 VAL H . 27768 1 66 . 1 1 38 38 VAL CA C 13 66.025 0.300 . 1 . . . . . 38 VAL CA . 27768 1 67 . 1 1 38 38 VAL CB C 13 31.349 0.300 . 1 . . . . . 38 VAL CB . 27768 1 68 . 1 1 38 38 VAL N N 15 121.743 0.300 . 1 . . . . . 38 VAL N . 27768 1 69 . 1 1 39 39 ARG H H 1 8.169 0.020 . 1 . . . . . 39 ARG H . 27768 1 70 . 1 1 39 39 ARG CA C 13 61.685 0.300 . 1 . . . . . 39 ARG CA . 27768 1 71 . 1 1 39 39 ARG CB C 13 30.572 0.300 . 1 . . . . . 39 ARG CB . 27768 1 72 . 1 1 39 39 ARG N N 15 120.073 0.300 . 1 . . . . . 39 ARG N . 27768 1 73 . 1 1 40 40 ALA H H 1 7.613 0.020 . 1 . . . . . 40 ALA H . 27768 1 74 . 1 1 40 40 ALA CA C 13 54.748 0.300 . 1 . . . . . 40 ALA CA . 27768 1 75 . 1 1 40 40 ALA CB C 13 18.307 0.300 . 1 . . . . . 40 ALA CB . 27768 1 76 . 1 1 40 40 ALA N N 15 119.828 0.300 . 1 . . . . . 40 ALA N . 27768 1 77 . 1 1 41 41 ALA H H 1 8.663 0.020 . 1 . . . . . 41 ALA H . 27768 1 78 . 1 1 41 41 ALA CA C 13 54.886 0.300 . 1 . . . . . 41 ALA CA . 27768 1 79 . 1 1 41 41 ALA CB C 13 18.196 0.300 . 1 . . . . . 41 ALA CB . 27768 1 80 . 1 1 41 41 ALA N N 15 121.201 0.300 . 1 . . . . . 41 ALA N . 27768 1 81 . 1 1 42 42 THR H H 1 7.832 0.020 . 1 . . . . . 42 THR H . 27768 1 82 . 1 1 42 42 THR CA C 13 66.246 0.300 . 1 . . . . . 42 THR CA . 27768 1 83 . 1 1 42 42 THR CB C 13 67.698 0.300 . 1 . . . . . 42 THR CB . 27768 1 84 . 1 1 42 42 THR N N 15 114.731 0.300 . 1 . . . . . 42 THR N . 27768 1 85 . 1 1 43 43 ALA H H 1 7.703 0.020 . 1 . . . . . 43 ALA H . 27768 1 86 . 1 1 43 43 ALA CA C 13 55.743 0.300 . 1 . . . . . 43 ALA CA . 27768 1 87 . 1 1 43 43 ALA CB C 13 17.581 0.300 . 1 . . . . . 43 ALA CB . 27768 1 88 . 1 1 43 43 ALA N N 15 124.131 0.300 . 1 . . . . . 43 ALA N . 27768 1 89 . 1 1 44 44 ARG H H 1 7.444 0.020 . 1 . . . . . 44 ARG H . 27768 1 90 . 1 1 44 44 ARG CA C 13 59.115 0.300 . 1 . . . . . 44 ARG CA . 27768 1 91 . 1 1 44 44 ARG CB C 13 29.573 0.300 . 1 . . . . . 44 ARG CB . 27768 1 92 . 1 1 44 44 ARG N N 15 115.878 0.300 . 1 . . . . . 44 ARG N . 27768 1 93 . 1 1 45 45 GLN H H 1 7.522 0.020 . 1 . . . . . 45 GLN H . 27768 1 94 . 1 1 45 45 GLN CA C 13 59.115 0.300 . 1 . . . . . 45 GLN CA . 27768 1 95 . 1 1 45 45 GLN CB C 13 29.129 0.300 . 1 . . . . . 45 GLN CB . 27768 1 96 . 1 1 45 45 GLN N N 15 119.455 0.300 . 1 . . . . . 45 GLN N . 27768 1 97 . 1 1 46 46 ILE CA C 13 64.300 0.300 . 1 . . . . . 46 ILE CA . 27768 1 98 . 1 1 46 46 ILE CB C 13 37.128 0.300 . 1 . . . . . 46 ILE CB . 27768 1 99 . 1 1 47 47 GLU H H 1 8.076 0.020 . 1 . . . . . 47 GLU H . 27768 1 100 . 1 1 47 47 GLU CA C 13 58.560 0.300 . 1 . . . . . 47 GLU CA . 27768 1 101 . 1 1 47 47 GLU CB C 13 28.545 0.300 . 1 . . . . . 47 GLU CB . 27768 1 102 . 1 1 47 47 GLU N N 15 120.020 0.300 . 1 . . . . . 47 GLU N . 27768 1 103 . 1 1 48 48 ALA H H 1 8.395 0.020 . 1 . . . . . 48 ALA H . 27768 1 104 . 1 1 48 48 ALA CA C 13 54.389 0.300 . 1 . . . . . 48 ALA CA . 27768 1 105 . 1 1 48 48 ALA CB C 13 17.581 0.300 . 1 . . . . . 48 ALA CB . 27768 1 106 . 1 1 48 48 ALA N N 15 124.698 0.300 . 1 . . . . . 48 ALA N . 27768 1 107 . 1 1 49 49 ALA H H 1 7.032 0.020 . 1 . . . . . 49 ALA H . 27768 1 108 . 1 1 49 49 ALA CA C 13 51.155 0.300 . 1 . . . . . 49 ALA CA . 27768 1 109 . 1 1 49 49 ALA CB C 13 18.363 0.300 . 1 . . . . . 49 ALA CB . 27768 1 110 . 1 1 49 49 ALA N N 15 118.141 0.300 . 1 . . . . . 49 ALA N . 27768 1 111 . 1 1 50 50 GLY H H 1 7.797 0.020 . 1 . . . . . 50 GLY H . 27768 1 112 . 1 1 50 50 GLY CA C 13 44.826 0.300 . 1 . . . . . 50 GLY CA . 27768 1 113 . 1 1 50 50 GLY N N 15 107.191 0.300 . 1 . . . . . 50 GLY N . 27768 1 114 . 1 1 51 51 GLY H H 1 7.895 0.020 . 1 . . . . . 51 GLY H . 27768 1 115 . 1 1 51 51 GLY CA C 13 44.273 0.300 . 1 . . . . . 51 GLY CA . 27768 1 116 . 1 1 51 51 GLY N N 15 108.602 0.300 . 1 . . . . . 51 GLY N . 27768 1 117 . 1 1 52 52 ARG H H 1 8.015 0.020 . 1 . . . . . 52 ARG H . 27768 1 118 . 1 1 52 52 ARG CA C 13 54.665 0.300 . 1 . . . . . 52 ARG CA . 27768 1 119 . 1 1 52 52 ARG CB C 13 31.071 0.300 . 1 . . . . . 52 ARG CB . 27768 1 120 . 1 1 52 52 ARG N N 15 118.855 0.300 . 1 . . . . . 52 ARG N . 27768 1 121 . 1 1 53 53 ALA H H 1 8.805 0.020 . 1 . . . . . 53 ALA H . 27768 1 122 . 1 1 53 53 ALA CA C 13 49.966 0.300 . 1 . . . . . 53 ALA CA . 27768 1 123 . 1 1 53 53 ALA CB C 13 22.469 0.300 . 1 . . . . . 53 ALA CB . 27768 1 124 . 1 1 53 53 ALA N N 15 127.002 0.300 . 1 . . . . . 53 ALA N . 27768 1 125 . 1 1 54 54 TYR H H 1 8.394 0.020 . 1 . . . . . 54 TYR H . 27768 1 126 . 1 1 54 54 TYR CA C 13 56.987 0.300 . 1 . . . . . 54 TYR CA . 27768 1 127 . 1 1 54 54 TYR CB C 13 40.283 0.300 . 1 . . . . . 54 TYR CB . 27768 1 128 . 1 1 54 54 TYR N N 15 122.133 0.300 . 1 . . . . . 54 TYR N . 27768 1 129 . 1 1 55 55 ALA H H 1 8.661 0.020 . 1 . . . . . 55 ALA H . 27768 1 130 . 1 1 55 55 ALA CA C 13 50.879 0.300 . 1 . . . . . 55 ALA CA . 27768 1 131 . 1 1 55 55 ALA CB C 13 21.304 0.300 . 1 . . . . . 55 ALA CB . 27768 1 132 . 1 1 55 55 ALA N N 15 128.089 0.300 . 1 . . . . . 55 ALA N . 27768 1 133 . 1 1 56 56 ALA H H 1 9.009 0.020 . 1 . . . . . 56 ALA H . 27768 1 134 . 1 1 56 56 ALA CA C 13 50.657 0.300 . 1 . . . . . 56 ALA CA . 27768 1 135 . 1 1 56 56 ALA CB C 13 22.858 0.300 . 1 . . . . . 56 ALA CB . 27768 1 136 . 1 1 56 56 ALA N N 15 125.139 0.300 . 1 . . . . . 56 ALA N . 27768 1 137 . 1 1 57 57 VAL H H 1 7.966 0.020 . 1 . . . . . 57 VAL H . 27768 1 138 . 1 1 57 57 VAL CA C 13 62.128 0.300 . 1 . . . . . 57 VAL CA . 27768 1 139 . 1 1 57 57 VAL CB C 13 31.599 0.300 . 1 . . . . . 57 VAL CB . 27768 1 140 . 1 1 57 57 VAL N N 15 112.653 0.300 . 1 . . . . . 57 VAL N . 27768 1 141 . 1 1 58 58 ASP H H 1 7.254 0.020 . 1 . . . . . 58 ASP H . 27768 1 142 . 1 1 58 58 ASP CA C 13 52.122 0.300 . 1 . . . . . 58 ASP CA . 27768 1 143 . 1 1 58 58 ASP CB C 13 41.005 0.300 . 1 . . . . . 58 ASP CB . 27768 1 144 . 1 1 58 58 ASP N N 15 113.992 0.300 . 1 . . . . . 58 ASP N . 27768 1 145 . 1 1 59 59 ILE H H 1 8.047 0.020 . 1 . . . . . 59 ILE H . 27768 1 146 . 1 1 59 59 ILE CA C 13 66.577 0.300 . 1 . . . . . 59 ILE CA . 27768 1 147 . 1 1 59 59 ILE CB C 13 37.564 0.300 . 1 . . . . . 59 ILE CB . 27768 1 148 . 1 1 59 59 ILE N N 15 118.649 0.300 . 1 . . . . . 59 ILE N . 27768 1 149 . 1 1 60 60 ALA H H 1 8.432 0.020 . 1 . . . . . 60 ALA H . 27768 1 150 . 1 1 60 60 ALA CA C 13 55.467 0.300 . 1 . . . . . 60 ALA CA . 27768 1 151 . 1 1 60 60 ALA CB C 13 17.752 0.300 . 1 . . . . . 60 ALA CB . 27768 1 152 . 1 1 60 60 ALA N N 15 122.127 0.300 . 1 . . . . . 60 ALA N . 27768 1 153 . 1 1 61 61 SER H H 1 8.670 0.020 . 1 . . . . . 61 SER H . 27768 1 154 . 1 1 61 61 SER CA C 13 61.437 0.300 . 1 . . . . . 61 SER CA . 27768 1 155 . 1 1 61 61 SER CB C 13 62.481 0.300 . 1 . . . . . 61 SER CB . 27768 1 156 . 1 1 61 61 SER N N 15 114.194 0.300 . 1 . . . . . 61 SER N . 27768 1 157 . 1 1 62 62 ALA H H 1 7.829 0.020 . 1 . . . . . 62 ALA H . 27768 1 158 . 1 1 62 62 ALA CA C 13 54.859 0.300 . 1 . . . . . 62 ALA CA . 27768 1 159 . 1 1 62 62 ALA CB C 13 17.581 0.300 . 1 . . . . . 62 ALA CB . 27768 1 160 . 1 1 62 62 ALA N N 15 128.212 0.300 . 1 . . . . . 62 ALA N . 27768 1 161 . 1 1 63 63 LEU H H 1 8.194 0.020 . 1 . . . . . 63 LEU H . 27768 1 162 . 1 1 63 63 LEU CA C 13 56.793 0.300 . 1 . . . . . 63 LEU CA . 27768 1 163 . 1 1 63 63 LEU CB C 13 41.615 0.300 . 1 . . . . . 63 LEU CB . 27768 1 164 . 1 1 63 63 LEU N N 15 116.175 0.300 . 1 . . . . . 63 LEU N . 27768 1 165 . 1 1 64 64 ALA H H 1 7.492 0.020 . 1 . . . . . 64 ALA H . 27768 1 166 . 1 1 64 64 ALA CA C 13 53.725 0.300 . 1 . . . . . 64 ALA CA . 27768 1 167 . 1 1 64 64 ALA CB C 13 18.474 0.300 . 1 . . . . . 64 ALA CB . 27768 1 168 . 1 1 64 64 ALA N N 15 118.511 0.300 . 1 . . . . . 64 ALA N . 27768 1 169 . 1 1 65 65 GLY H H 1 7.387 0.020 . 1 . . . . . 65 GLY H . 27768 1 170 . 1 1 65 65 GLY CA C 13 44.798 0.300 . 1 . . . . . 65 GLY CA . 27768 1 171 . 1 1 65 65 GLY N N 15 103.214 0.300 . 1 . . . . . 65 GLY N . 27768 1 172 . 1 1 66 66 ALA H H 1 7.207 0.020 . 1 . . . . . 66 ALA H . 27768 1 173 . 1 1 66 66 ALA CA C 13 48.916 0.300 . 1 . . . . . 66 ALA CA . 27768 1 174 . 1 1 66 66 ALA CB C 13 18.474 0.300 . 1 . . . . . 66 ALA CB . 27768 1 175 . 1 1 66 66 ALA N N 15 122.632 0.300 . 1 . . . . . 66 ALA N . 27768 1 176 . 1 1 68 68 ALA CA C 13 54.002 0.300 . 1 . . . . . 68 ALA CA . 27768 1 177 . 1 1 68 68 ALA CB C 13 18.141 0.300 . 1 . . . . . 68 ALA CB . 27768 1 178 . 1 1 69 69 ASP H H 1 7.566 0.020 . 1 . . . . . 69 ASP H . 27768 1 179 . 1 1 69 69 ASP CA C 13 52.039 0.300 . 1 . . . . . 69 ASP CA . 27768 1 180 . 1 1 69 69 ASP CB C 13 40.172 0.300 . 1 . . . . . 69 ASP CB . 27768 1 181 . 1 1 69 69 ASP N N 15 112.175 0.300 . 1 . . . . . 69 ASP N . 27768 1 182 . 1 1 70 70 ALA H H 1 7.338 0.020 . 1 . . . . . 70 ALA H . 27768 1 183 . 1 1 70 70 ALA CA C 13 52.150 0.300 . 1 . . . . . 70 ALA CA . 27768 1 184 . 1 1 70 70 ALA CB C 13 18.307 0.300 . 1 . . . . . 70 ALA CB . 27768 1 185 . 1 1 70 70 ALA N N 15 122.277 0.300 . 1 . . . . . 70 ALA N . 27768 1 186 . 1 1 71 71 VAL H H 1 7.849 0.020 . 1 . . . . . 71 VAL H . 27768 1 187 . 1 1 71 71 VAL CA C 13 62.542 0.300 . 1 . . . . . 71 VAL CA . 27768 1 188 . 1 1 71 71 VAL CB C 13 33.014 0.300 . 1 . . . . . 71 VAL CB . 27768 1 189 . 1 1 71 71 VAL N N 15 125.671 0.300 . 1 . . . . . 71 VAL N . 27768 1 190 . 1 1 72 72 LEU H H 1 8.767 0.020 . 1 . . . . . 72 LEU H . 27768 1 191 . 1 1 72 72 LEU CA C 13 54.195 0.300 . 1 . . . . . 72 LEU CA . 27768 1 192 . 1 1 72 72 LEU CB C 13 42.670 0.300 . 1 . . . . . 72 LEU CB . 27768 1 193 . 1 1 72 72 LEU N N 15 128.174 0.300 . 1 . . . . . 72 LEU N . 27768 1 194 . 1 1 73 73 LEU H H 1 9.163 0.020 . 1 . . . . . 73 LEU H . 27768 1 195 . 1 1 73 73 LEU CA C 13 53.034 0.300 . 1 . . . . . 73 LEU CA . 27768 1 196 . 1 1 73 73 LEU CB C 13 41.504 0.300 . 1 . . . . . 73 LEU CB . 27768 1 197 . 1 1 73 73 LEU N N 15 126.010 0.300 . 1 . . . . . 73 LEU N . 27768 1 198 . 1 1 74 74 ILE H H 1 8.971 0.020 . 1 . . . . . 74 ILE H . 27768 1 199 . 1 1 74 74 ILE CA C 13 60.303 0.300 . 1 . . . . . 74 ILE CA . 27768 1 200 . 1 1 74 74 ILE CB C 13 40.172 0.300 . 1 . . . . . 74 ILE CB . 27768 1 201 . 1 1 74 74 ILE N N 15 122.816 0.300 . 1 . . . . . 74 ILE N . 27768 1 202 . 1 1 75 75 ASP H H 1 8.498 0.020 . 1 . . . . . 75 ASP H . 27768 1 203 . 1 1 75 75 ASP CA C 13 54.306 0.300 . 1 . . . . . 75 ASP CA . 27768 1 204 . 1 1 75 75 ASP CB C 13 42.836 0.300 . 1 . . . . . 75 ASP CB . 27768 1 205 . 1 1 75 75 ASP N N 15 128.268 0.300 . 1 . . . . . 75 ASP N . 27768 1 206 . 1 1 76 76 ALA H H 1 9.151 0.020 . 1 . . . . . 76 ALA H . 27768 1 207 . 1 1 76 76 ALA CA C 13 54.361 0.300 . 1 . . . . . 76 ALA CA . 27768 1 208 . 1 1 76 76 ALA CB C 13 16.966 0.300 . 1 . . . . . 76 ALA CB . 27768 1 209 . 1 1 76 76 ALA N N 15 131.168 0.300 . 1 . . . . . 76 ALA N . 27768 1 210 . 1 1 77 77 ALA H H 1 8.561 0.020 . 1 . . . . . 77 ALA H . 27768 1 211 . 1 1 77 77 ALA CA C 13 54.140 0.300 . 1 . . . . . 77 ALA CA . 27768 1 212 . 1 1 77 77 ALA CB C 13 18.751 0.300 . 1 . . . . . 77 ALA CB . 27768 1 213 . 1 1 77 77 ALA N N 15 124.852 0.300 . 1 . . . . . 77 ALA N . 27768 1 214 . 1 1 78 78 LEU H H 1 8.012 0.020 . 1 . . . . . 78 LEU H . 27768 1 215 . 1 1 78 78 LEU CA C 13 55.190 0.300 . 1 . . . . . 78 LEU CA . 27768 1 216 . 1 1 78 78 LEU CB C 13 41.171 0.300 . 1 . . . . . 78 LEU CB . 27768 1 217 . 1 1 78 78 LEU N N 15 116.850 0.300 . 1 . . . . . 78 LEU N . 27768 1 218 . 1 1 79 79 SER H H 1 7.629 0.020 . 1 . . . . . 79 SER H . 27768 1 219 . 1 1 79 79 SER CA C 13 59.806 0.300 . 1 . . . . . 79 SER CA . 27768 1 220 . 1 1 79 79 SER CB C 13 64.313 0.300 . 1 . . . . . 79 SER CB . 27768 1 221 . 1 1 79 79 SER N N 15 115.784 0.300 . 1 . . . . . 79 SER N . 27768 1 222 . 1 1 80 80 GLY H H 1 8.607 0.020 . 1 . . . . . 80 GLY H . 27768 1 223 . 1 1 80 80 GLY CA C 13 44.383 0.300 . 1 . . . . . 80 GLY CA . 27768 1 224 . 1 1 80 80 GLY N N 15 110.773 0.300 . 1 . . . . . 80 GLY N . 27768 1 225 . 1 1 81 81 PRO CA C 13 62.874 0.300 . 1 . . . . . 81 PRO CA . 27768 1 226 . 1 1 81 81 PRO CB C 13 31.682 0.300 . 1 . . . . . 81 PRO CB . 27768 1 227 . 1 1 82 82 ARG H H 1 8.332 0.020 . 1 . . . . . 82 ARG H . 27768 1 228 . 1 1 82 82 ARG CA C 13 56.047 0.300 . 1 . . . . . 82 ARG CA . 27768 1 229 . 1 1 82 82 ARG CB C 13 30.683 0.300 . 1 . . . . . 82 ARG CB . 27768 1 230 . 1 1 82 82 ARG N N 15 122.342 0.300 . 1 . . . . . 82 ARG N . 27768 1 231 . 1 1 83 83 GLY H H 1 7.953 0.020 . 1 . . . . . 83 GLY H . 27768 1 232 . 1 1 83 83 GLY CA C 13 45.461 0.300 . 1 . . . . . 83 GLY CA . 27768 1 233 . 1 1 83 83 GLY N N 15 107.686 0.300 . 1 . . . . . 83 GLY N . 27768 1 234 . 1 1 84 84 ALA H H 1 7.451 0.020 . 1 . . . . . 84 ALA H . 27768 1 235 . 1 1 84 84 ALA CA C 13 52.786 0.300 . 1 . . . . . 84 ALA CA . 27768 1 236 . 1 1 84 84 ALA CB C 13 19.084 0.300 . 1 . . . . . 84 ALA CB . 27768 1 237 . 1 1 84 84 ALA N N 15 124.625 0.300 . 1 . . . . . 84 ALA N . 27768 1 238 . 1 1 85 85 LEU H H 1 7.912 0.020 . 1 . . . . . 85 LEU H . 27768 1 239 . 1 1 85 85 LEU CA C 13 55.163 0.300 . 1 . . . . . 85 LEU CA . 27768 1 240 . 1 1 85 85 LEU CB C 13 43.391 0.300 . 1 . . . . . 85 LEU CB . 27768 1 241 . 1 1 85 85 LEU N N 15 125.220 0.300 . 1 . . . . . 85 LEU N . 27768 1 242 . 1 1 86 86 LYS H H 1 8.341 0.020 . 1 . . . . . 86 LYS H . 27768 1 243 . 1 1 86 86 LYS CA C 13 52.205 0.300 . 1 . . . . . 86 LYS CA . 27768 1 244 . 1 1 86 86 LYS CB C 13 33.679 0.300 . 1 . . . . . 86 LYS CB . 27768 1 245 . 1 1 86 86 LYS N N 15 127.713 0.300 . 1 . . . . . 86 LYS N . 27768 1 246 . 1 1 90 90 GLY CA C 13 45.572 0.300 . 1 . . . . . 90 GLY CA . 27768 1 247 . 1 1 91 91 ARG H H 1 6.930 0.020 . 1 . . . . . 91 ARG H . 27768 1 248 . 1 1 91 91 ARG CA C 13 51.044 0.300 . 1 . . . . . 91 ARG CA . 27768 1 249 . 1 1 91 91 ARG CB C 13 30.516 0.300 . 1 . . . . . 91 ARG CB . 27768 1 250 . 1 1 91 91 ARG N N 15 116.520 0.300 . 1 . . . . . 91 ARG N . 27768 1 251 . 1 1 92 92 ARG H H 1 9.041 0.020 . 1 . . . . . 92 ARG H . 27768 1 252 . 1 1 92 92 ARG CA C 13 54.859 0.300 . 1 . . . . . 92 ARG CA . 27768 1 253 . 1 1 92 92 ARG CB C 13 30.239 0.300 . 1 . . . . . 92 ARG CB . 27768 1 254 . 1 1 92 92 ARG N N 15 125.307 0.300 . 1 . . . . . 92 ARG N . 27768 1 255 . 1 1 93 93 SER H H 1 8.793 0.020 . 1 . . . . . 93 SER H . 27768 1 256 . 1 1 93 93 SER CA C 13 57.567 0.300 . 1 . . . . . 93 SER CA . 27768 1 257 . 1 1 93 93 SER CB C 13 67.088 0.300 . 1 . . . . . 93 SER CB . 27768 1 258 . 1 1 93 93 SER N N 15 118.733 0.300 . 1 . . . . . 93 SER N . 27768 1 259 . 1 1 94 94 VAL H H 1 9.365 0.020 . 1 . . . . . 94 VAL H . 27768 1 260 . 1 1 94 94 VAL CA C 13 60.331 0.300 . 1 . . . . . 94 VAL CA . 27768 1 261 . 1 1 94 94 VAL CB C 13 35.338 0.300 . 1 . . . . . 94 VAL CB . 27768 1 262 . 1 1 94 94 VAL N N 15 126.293 0.300 . 1 . . . . . 94 VAL N . 27768 1 263 . 1 1 95 95 VAL H H 1 7.929 0.020 . 1 . . . . . 95 VAL H . 27768 1 264 . 1 1 95 95 VAL CA C 13 58.617 0.300 . 1 . . . . . 95 VAL CA . 27768 1 265 . 1 1 95 95 VAL CB C 13 31.904 0.300 . 1 . . . . . 95 VAL CB . 27768 1 266 . 1 1 95 95 VAL N N 15 127.005 0.300 . 1 . . . . . 95 VAL N . 27768 1 267 . 1 1 96 96 LEU H H 1 8.291 0.020 . 1 . . . . . 96 LEU H . 27768 1 268 . 1 1 96 96 LEU CA C 13 52.509 0.300 . 1 . . . . . 96 LEU CA . 27768 1 269 . 1 1 96 96 LEU CB C 13 41.973 0.300 . 1 . . . . . 96 LEU CB . 27768 1 270 . 1 1 96 96 LEU N N 15 125.943 0.300 . 1 . . . . . 96 LEU N . 27768 1 271 . 1 1 97 97 LEU H H 1 8.931 0.020 . 1 . . . . . 97 LEU H . 27768 1 272 . 1 1 97 97 LEU CA C 13 53.034 0.300 . 1 . . . . . 97 LEU CA . 27768 1 273 . 1 1 97 97 LEU CB C 13 45.555 0.300 . 1 . . . . . 97 LEU CB . 27768 1 274 . 1 1 97 97 LEU N N 15 124.537 0.300 . 1 . . . . . 97 LEU N . 27768 1 275 . 1 1 98 98 THR H H 1 8.353 0.020 . 1 . . . . . 98 THR H . 27768 1 276 . 1 1 98 98 THR CA C 13 60.027 0.300 . 1 . . . . . 98 THR CA . 27768 1 277 . 1 1 98 98 THR CB C 13 67.199 0.300 . 1 . . . . . 98 THR CB . 27768 1 278 . 1 1 98 98 THR N N 15 112.338 0.300 . 1 . . . . . 98 THR N . 27768 1 279 . 1 1 99 99 PRO CA C 13 65.914 0.300 . 1 . . . . . 99 PRO CA . 27768 1 280 . 1 1 100 100 GLU H H 1 8.279 0.020 . 1 . . . . . 100 GLU H . 27768 1 281 . 1 1 100 100 GLU CA C 13 58.396 0.300 . 1 . . . . . 100 GLU CA . 27768 1 282 . 1 1 100 100 GLU CB C 13 28.130 0.300 . 1 . . . . . 100 GLU CB . 27768 1 283 . 1 1 100 100 GLU N N 15 115.380 0.300 . 1 . . . . . 100 GLU N . 27768 1 284 . 1 1 101 101 GLN H H 1 7.698 0.020 . 1 . . . . . 101 GLN H . 27768 1 285 . 1 1 101 101 GLN CA C 13 54.776 0.300 . 1 . . . . . 101 GLN CA . 27768 1 286 . 1 1 101 101 GLN CB C 13 29.073 0.300 . 1 . . . . . 101 GLN CB . 27768 1 287 . 1 1 101 101 GLN N N 15 118.534 0.300 . 1 . . . . . 101 GLN N . 27768 1 288 . 1 1 102 102 ARG H H 1 7.276 0.020 . 1 . . . . . 102 ARG H . 27768 1 289 . 1 1 102 102 ARG CA C 13 59.143 0.300 . 1 . . . . . 102 ARG CA . 27768 1 290 . 1 1 102 102 ARG CB C 13 29.517 0.300 . 1 . . . . . 102 ARG CB . 27768 1 291 . 1 1 102 102 ARG N N 15 119.655 0.300 . 1 . . . . . 102 ARG N . 27768 1 292 . 1 1 103 103 ASP H H 1 8.351 0.020 . 1 . . . . . 103 ASP H . 27768 1 293 . 1 1 103 103 ASP CA C 13 55.301 0.300 . 1 . . . . . 103 ASP CA . 27768 1 294 . 1 1 103 103 ASP CB C 13 38.896 0.300 . 1 . . . . . 103 ASP CB . 27768 1 295 . 1 1 103 103 ASP N N 15 118.635 0.300 . 1 . . . . . 103 ASP N . 27768 1 296 . 1 1 104 104 ARG H H 1 7.749 0.020 . 1 . . . . . 104 ARG H . 27768 1 297 . 1 1 104 104 ARG CA C 13 56.075 0.300 . 1 . . . . . 104 ARG CA . 27768 1 298 . 1 1 104 104 ARG CB C 13 30.849 0.300 . 1 . . . . . 104 ARG CB . 27768 1 299 . 1 1 104 104 ARG N N 15 118.609 0.300 . 1 . . . . . 104 ARG N . 27768 1 300 . 1 1 105 105 ILE H H 1 7.137 0.020 . 1 . . . . . 105 ILE H . 27768 1 301 . 1 1 105 105 ILE CA C 13 67.075 0.300 . 1 . . . . . 105 ILE CA . 27768 1 302 . 1 1 105 105 ILE CB C 13 37.842 0.300 . 1 . . . . . 105 ILE CB . 27768 1 303 . 1 1 105 105 ILE N N 15 119.028 0.300 . 1 . . . . . 105 ILE N . 27768 1 304 . 1 1 106 106 ASP H H 1 8.324 0.020 . 1 . . . . . 106 ASP H . 27768 1 305 . 1 1 106 106 ASP CA C 13 57.982 0.300 . 1 . . . . . 106 ASP CA . 27768 1 306 . 1 1 106 106 ASP CB C 13 39.340 0.300 . 1 . . . . . 106 ASP CB . 27768 1 307 . 1 1 106 106 ASP N N 15 119.165 0.300 . 1 . . . . . 106 ASP N . 27768 1 308 . 1 1 107 107 ARG H H 1 8.174 0.020 . 1 . . . . . 107 ARG H . 27768 1 309 . 1 1 107 107 ARG CA C 13 58.452 0.300 . 1 . . . . . 107 ARG CA . 27768 1 310 . 1 1 107 107 ARG CB C 13 29.462 0.300 . 1 . . . . . 107 ARG CB . 27768 1 311 . 1 1 107 107 ARG N N 15 121.929 0.300 . 1 . . . . . 107 ARG N . 27768 1 312 . 1 1 108 108 LEU H H 1 8.194 0.020 . 1 . . . . . 108 LEU H . 27768 1 313 . 1 1 108 108 LEU CA C 13 57.733 0.300 . 1 . . . . . 108 LEU CA . 27768 1 314 . 1 1 108 108 LEU CB C 13 40.339 0.300 . 1 . . . . . 108 LEU CB . 27768 1 315 . 1 1 108 108 LEU N N 15 122.666 0.300 . 1 . . . . . 108 LEU N . 27768 1 316 . 1 1 109 109 LYS H H 1 8.664 0.020 . 1 . . . . . 109 LYS H . 27768 1 317 . 1 1 109 109 LYS CA C 13 59.336 0.300 . 1 . . . . . 109 LYS CA . 27768 1 318 . 1 1 109 109 LYS CB C 13 31.127 0.300 . 1 . . . . . 109 LYS CB . 27768 1 319 . 1 1 109 109 LYS N N 15 122.665 0.300 . 1 . . . . . 109 LYS N . 27768 1 320 . 1 1 110 110 ALA H H 1 7.944 0.020 . 1 . . . . . 110 ALA H . 27768 1 321 . 1 1 110 110 ALA CA C 13 54.416 0.300 . 1 . . . . . 110 ALA CA . 27768 1 322 . 1 1 110 110 ALA CB C 13 17.354 0.300 . 1 . . . . . 110 ALA CB . 27768 1 323 . 1 1 110 110 ALA N N 15 123.451 0.300 . 1 . . . . . 110 ALA N . 27768 1 324 . 1 1 111 111 ALA H H 1 7.614 0.020 . 1 . . . . . 111 ALA H . 27768 1 325 . 1 1 111 111 ALA CA C 13 52.647 0.300 . 1 . . . . . 111 ALA CA . 27768 1 326 . 1 1 111 111 ALA CB C 13 18.696 0.300 . 1 . . . . . 111 ALA CB . 27768 1 327 . 1 1 111 111 ALA N N 15 118.849 0.300 . 1 . . . . . 111 ALA N . 27768 1 328 . 1 1 112 112 GLY H H 1 7.604 0.020 . 1 . . . . . 112 GLY H . 27768 1 329 . 1 1 112 112 GLY CA C 13 44.328 0.300 . 1 . . . . . 112 GLY CA . 27768 1 330 . 1 1 112 112 GLY N N 15 102.492 0.300 . 1 . . . . . 112 GLY N . 27768 1 331 . 1 1 113 113 PHE H H 1 7.986 0.020 . 1 . . . . . 113 PHE H . 27768 1 332 . 1 1 113 113 PHE CA C 13 61.298 0.300 . 1 . . . . . 113 PHE CA . 27768 1 333 . 1 1 113 113 PHE CB C 13 38.119 0.300 . 1 . . . . . 113 PHE CB . 27768 1 334 . 1 1 113 113 PHE N N 15 120.337 0.300 . 1 . . . . . 113 PHE N . 27768 1 335 . 1 1 114 114 SER H H 1 9.069 0.020 . 1 . . . . . 114 SER H . 27768 1 336 . 1 1 114 114 SER CA C 13 60.221 0.300 . 1 . . . . . 114 SER CA . 27768 1 337 . 1 1 114 114 SER CB C 13 63.869 0.300 . 1 . . . . . 114 SER CB . 27768 1 338 . 1 1 114 114 SER N N 15 118.572 0.300 . 1 . . . . . 114 SER N . 27768 1 339 . 1 1 115 115 GLY H H 1 7.426 0.020 . 1 . . . . . 115 GLY H . 27768 1 340 . 1 1 115 115 GLY CA C 13 44.549 0.300 . 1 . . . . . 115 GLY CA . 27768 1 341 . 1 1 115 115 GLY N N 15 103.953 0.300 . 1 . . . . . 115 GLY N . 27768 1 342 . 1 1 116 116 TYR H H 1 7.533 0.020 . 1 . . . . . 116 TYR H . 27768 1 343 . 1 1 116 116 TYR CA C 13 54.886 0.300 . 1 . . . . . 116 TYR CA . 27768 1 344 . 1 1 116 116 TYR CB C 13 42.392 0.300 . 1 . . . . . 116 TYR CB . 27768 1 345 . 1 1 116 116 TYR N N 15 116.480 0.300 . 1 . . . . . 116 TYR N . 27768 1 346 . 1 1 117 117 LEU H H 1 8.685 0.020 . 1 . . . . . 117 LEU H . 27768 1 347 . 1 1 117 117 LEU CA C 13 52.786 0.300 . 1 . . . . . 117 LEU CA . 27768 1 348 . 1 1 117 117 LEU CB C 13 47.609 0.300 . 1 . . . . . 117 LEU CB . 27768 1 349 . 1 1 117 117 LEU N N 15 120.739 0.300 . 1 . . . . . 117 LEU N . 27768 1 350 . 1 1 118 118 ILE H H 1 8.453 0.020 . 1 . . . . . 118 ILE H . 27768 1 351 . 1 1 118 118 ILE CA C 13 57.236 0.300 . 1 . . . . . 118 ILE CA . 27768 1 352 . 1 1 118 118 ILE CB C 13 36.232 0.300 . 1 . . . . . 118 ILE CB . 27768 1 353 . 1 1 118 118 ILE N N 15 122.718 0.300 . 1 . . . . . 118 ILE N . 27768 1 354 . 1 1 119 119 LYS H H 1 8.559 0.020 . 1 . . . . . 119 LYS H . 27768 1 355 . 1 1 119 119 LYS CA C 13 54.665 0.300 . 1 . . . . . 119 LYS CA . 27768 1 356 . 1 1 119 119 LYS CB C 13 32.570 0.300 . 1 . . . . . 119 LYS CB . 27768 1 357 . 1 1 119 119 LYS N N 15 126.563 0.300 . 1 . . . . . 119 LYS N . 27768 1 358 . 1 1 120 120 PRO CA C 13 61.547 0.300 . 1 . . . . . 120 PRO CA . 27768 1 359 . 1 1 120 120 PRO CB C 13 33.624 0.300 . 1 . . . . . 120 PRO CB . 27768 1 360 . 1 1 121 121 LEU H H 1 8.395 0.020 . 1 . . . . . 121 LEU H . 27768 1 361 . 1 1 121 121 LEU CA C 13 55.798 0.300 . 1 . . . . . 121 LEU CA . 27768 1 362 . 1 1 121 121 LEU CB C 13 41.282 0.300 . 1 . . . . . 121 LEU CB . 27768 1 363 . 1 1 121 121 LEU N N 15 123.388 0.300 . 1 . . . . . 121 LEU N . 27768 1 364 . 1 1 122 122 ARG H H 1 8.437 0.020 . 1 . . . . . 122 ARG H . 27768 1 365 . 1 1 122 122 ARG CA C 13 53.919 0.300 . 1 . . . . . 122 ARG CA . 27768 1 366 . 1 1 122 122 ARG CB C 13 31.071 0.300 . 1 . . . . . 122 ARG CB . 27768 1 367 . 1 1 122 122 ARG N N 15 124.213 0.300 . 1 . . . . . 122 ARG N . 27768 1 368 . 1 1 123 123 ALA CA C 13 56.268 0.300 . 1 . . . . . 123 ALA CA . 27768 1 369 . 1 1 123 123 ALA CB C 13 16.739 0.300 . 1 . . . . . 123 ALA CB . 27768 1 370 . 1 1 124 124 ALA H H 1 8.705 0.020 . 1 . . . . . 124 ALA H . 27768 1 371 . 1 1 124 124 ALA CA C 13 55.190 0.300 . 1 . . . . . 124 ALA CA . 27768 1 372 . 1 1 124 124 ALA CB C 13 17.974 0.300 . 1 . . . . . 124 ALA CB . 27768 1 373 . 1 1 124 124 ALA N N 15 117.407 0.300 . 1 . . . . . 124 ALA N . 27768 1 374 . 1 1 125 125 SER H H 1 6.939 0.020 . 1 . . . . . 125 SER H . 27768 1 375 . 1 1 125 125 SER CA C 13 60.856 0.300 . 1 . . . . . 125 SER CA . 27768 1 376 . 1 1 125 125 SER CB C 13 62.426 0.300 . 1 . . . . . 125 SER CB . 27768 1 377 . 1 1 125 125 SER N N 15 113.855 0.300 . 1 . . . . . 125 SER N . 27768 1 378 . 1 1 126 126 LEU H H 1 7.975 0.020 . 1 . . . . . 126 LEU H . 27768 1 379 . 1 1 126 126 LEU CA C 13 58.977 0.300 . 1 . . . . . 126 LEU CA . 27768 1 380 . 1 1 126 126 LEU CB C 13 41.282 0.300 . 1 . . . . . 126 LEU CB . 27768 1 381 . 1 1 126 126 LEU N N 15 124.828 0.300 . 1 . . . . . 126 LEU N . 27768 1 382 . 1 1 127 127 VAL H H 1 8.135 0.020 . 1 . . . . . 127 VAL H . 27768 1 383 . 1 1 127 127 VAL CA C 13 67.213 0.300 . 1 . . . . . 127 VAL CA . 27768 1 384 . 1 1 127 127 VAL CB C 13 31.626 0.300 . 1 . . . . . 127 VAL CB . 27768 1 385 . 1 1 127 127 VAL N N 15 118.120 0.300 . 1 . . . . . 127 VAL N . 27768 1 386 . 1 1 128 128 ALA H H 1 7.258 0.020 . 1 . . . . . 128 ALA H . 27768 1 387 . 1 1 128 128 ALA CA C 13 55.135 0.300 . 1 . . . . . 128 ALA CA . 27768 1 388 . 1 1 128 128 ALA CB C 13 17.919 0.300 . 1 . . . . . 128 ALA CB . 27768 1 389 . 1 1 128 128 ALA N N 15 119.119 0.300 . 1 . . . . . 128 ALA N . 27768 1 390 . 1 1 129 129 GLN H H 1 8.158 0.020 . 1 . . . . . 129 GLN H . 27768 1 391 . 1 1 129 129 GLN CA C 13 57.622 0.300 . 1 . . . . . 129 GLN CA . 27768 1 392 . 1 1 129 129 GLN CB C 13 28.019 0.300 . 1 . . . . . 129 GLN CB . 27768 1 393 . 1 1 129 129 GLN N N 15 115.305 0.300 . 1 . . . . . 129 GLN N . 27768 1 394 . 1 1 130 130 VAL H H 1 8.155 0.020 . 1 . . . . . 130 VAL H . 27768 1 395 . 1 1 130 130 VAL CA C 13 67.324 0.300 . 1 . . . . . 130 VAL CA . 27768 1 396 . 1 1 130 130 VAL CB C 13 30.849 0.300 . 1 . . . . . 130 VAL CB . 27768 1 397 . 1 1 130 130 VAL N N 15 120.741 0.300 . 1 . . . . . 130 VAL N . 27768 1 398 . 1 1 131 131 LEU H H 1 8.011 0.020 . 1 . . . . . 131 LEU H . 27768 1 399 . 1 1 131 131 LEU CA C 13 57.208 0.300 . 1 . . . . . 131 LEU CA . 27768 1 400 . 1 1 131 131 LEU CB C 13 40.727 0.300 . 1 . . . . . 131 LEU CB . 27768 1 401 . 1 1 131 131 LEU N N 15 117.471 0.300 . 1 . . . . . 131 LEU N . 27768 1 402 . 1 1 132 132 GLN H H 1 7.859 0.020 . 1 . . . . . 132 GLN H . 27768 1 403 . 1 1 132 132 GLN CA C 13 57.595 0.300 . 1 . . . . . 132 GLN CA . 27768 1 404 . 1 1 132 132 GLN CB C 13 28.185 0.300 . 1 . . . . . 132 GLN CB . 27768 1 405 . 1 1 132 132 GLN N N 15 118.630 0.300 . 1 . . . . . 132 GLN N . 27768 1 406 . 1 1 133 133 ALA H H 1 7.572 0.020 . 1 . . . . . 133 ALA H . 27768 1 407 . 1 1 133 133 ALA CA C 13 53.808 0.300 . 1 . . . . . 133 ALA CA . 27768 1 408 . 1 1 133 133 ALA CB C 13 18.307 0.300 . 1 . . . . . 133 ALA CB . 27768 1 409 . 1 1 133 133 ALA N N 15 121.848 0.300 . 1 . . . . . 133 ALA N . 27768 1 410 . 1 1 134 134 VAL H H 1 7.644 0.020 . 1 . . . . . 134 VAL H . 27768 1 411 . 1 1 134 134 VAL CA C 13 62.321 0.300 . 1 . . . . . 134 VAL CA . 27768 1 412 . 1 1 134 134 VAL CB C 13 32.292 0.300 . 1 . . . . . 134 VAL CB . 27768 1 413 . 1 1 134 134 VAL N N 15 112.959 0.300 . 1 . . . . . 134 VAL N . 27768 1 414 . 1 1 135 135 THR H H 1 7.637 0.020 . 1 . . . . . 135 THR H . 27768 1 415 . 1 1 135 135 THR CA C 13 62.238 0.300 . 1 . . . . . 135 THR CA . 27768 1 416 . 1 1 135 135 THR CB C 13 69.696 0.300 . 1 . . . . . 135 THR CB . 27768 1 417 . 1 1 135 135 THR N N 15 114.857 0.300 . 1 . . . . . 135 THR N . 27768 1 418 . 1 1 136 136 ALA H H 1 7.956 0.020 . 1 . . . . . 136 ALA H . 27768 1 419 . 1 1 136 136 ALA CA C 13 52.482 0.300 . 1 . . . . . 136 ALA CA . 27768 1 420 . 1 1 136 136 ALA CB C 13 18.862 0.300 . 1 . . . . . 136 ALA CB . 27768 1 421 . 1 1 136 136 ALA N N 15 126.753 0.300 . 1 . . . . . 136 ALA N . 27768 1 422 . 1 1 137 137 ASP H H 1 8.188 0.020 . 1 . . . . . 137 ASP H . 27768 1 423 . 1 1 137 137 ASP CA C 13 54.306 0.300 . 1 . . . . . 137 ASP CA . 27768 1 424 . 1 1 137 137 ASP CB C 13 41.060 0.300 . 1 . . . . . 137 ASP CB . 27768 1 425 . 1 1 137 137 ASP N N 15 120.215 0.300 . 1 . . . . . 137 ASP N . 27768 1 426 . 1 1 138 138 GLY H H 1 8.147 0.020 . 1 . . . . . 138 GLY H . 27768 1 427 . 1 1 138 138 GLY CA C 13 45.074 0.300 . 1 . . . . . 138 GLY CA . 27768 1 428 . 1 1 138 138 GLY N N 15 109.430 0.300 . 1 . . . . . 138 GLY N . 27768 1 429 . 1 1 139 139 VAL H H 1 7.795 0.020 . 1 . . . . . 139 VAL H . 27768 1 430 . 1 1 139 139 VAL CA C 13 61.879 0.300 . 1 . . . . . 139 VAL CA . 27768 1 431 . 1 1 139 139 VAL CB C 13 32.625 0.300 . 1 . . . . . 139 VAL CB . 27768 1 432 . 1 1 139 139 VAL N N 15 119.907 0.300 . 1 . . . . . 139 VAL N . 27768 1 433 . 1 1 140 140 ALA H H 1 8.323 0.020 . 1 . . . . . 140 ALA H . 27768 1 434 . 1 1 140 140 ALA CA C 13 52.067 0.300 . 1 . . . . . 140 ALA CA . 27768 1 435 . 1 1 140 140 ALA CB C 13 19.084 0.300 . 1 . . . . . 140 ALA CB . 27768 1 436 . 1 1 140 140 ALA N N 15 128.935 0.300 . 1 . . . . . 140 ALA N . 27768 1 437 . 1 1 141 141 GLU H H 1 8.303 0.020 . 1 . . . . . 141 GLU H . 27768 1 438 . 1 1 141 141 GLU CA C 13 56.268 0.300 . 1 . . . . . 141 GLU CA . 27768 1 439 . 1 1 141 141 GLU CB C 13 30.183 0.300 . 1 . . . . . 141 GLU CB . 27768 1 440 . 1 1 141 141 GLU N N 15 121.235 0.300 . 1 . . . . . 141 GLU N . 27768 1 441 . 1 1 142 142 ASP H H 1 8.218 0.020 . 1 . . . . . 142 ASP H . 27768 1 442 . 1 1 142 142 ASP CA C 13 53.974 0.300 . 1 . . . . . 142 ASP CA . 27768 1 443 . 1 1 142 142 ASP CB C 13 40.949 0.300 . 1 . . . . . 142 ASP CB . 27768 1 444 . 1 1 142 142 ASP N N 15 121.751 0.300 . 1 . . . . . 142 ASP N . 27768 1 445 . 1 1 143 143 GLU H H 1 8.099 0.020 . 1 . . . . . 143 GLU H . 27768 1 446 . 1 1 143 143 GLU CA C 13 54.029 0.300 . 1 . . . . . 143 GLU CA . 27768 1 447 . 1 1 143 143 GLU CB C 13 29.573 0.300 . 1 . . . . . 143 GLU CB . 27768 1 448 . 1 1 143 143 GLU N N 15 122.804 0.300 . 1 . . . . . 143 GLU N . 27768 1 449 . 1 1 144 144 PRO CA C 13 62.846 0.300 . 1 . . . . . 144 PRO CA . 27768 1 450 . 1 1 144 144 PRO CB C 13 31.737 0.300 . 1 . . . . . 144 PRO CB . 27768 1 451 . 1 1 145 145 ALA H H 1 8.257 0.020 . 1 . . . . . 145 ALA H . 27768 1 452 . 1 1 145 145 ALA CA C 13 51.956 0.300 . 1 . . . . . 145 ALA CA . 27768 1 453 . 1 1 145 145 ALA CB C 13 18.862 0.300 . 1 . . . . . 145 ALA CB . 27768 1 454 . 1 1 145 145 ALA N N 15 124.698 0.300 . 1 . . . . . 145 ALA N . 27768 1 455 . 1 1 146 146 HIS H H 1 8.154 0.020 . 1 . . . . . 146 HIS H . 27768 1 456 . 1 1 146 146 HIS CA C 13 55.396 0.300 . 1 . . . . . 146 HIS CA . 27768 1 457 . 1 1 146 146 HIS N N 15 119.782 0.300 . 1 . . . . . 146 HIS N . 27768 1 458 . 1 1 147 147 ASP CA C 13 54.076 0.300 . 1 . . . . . 147 ASP CA . 27768 1 459 . 1 1 148 148 ASP H H 1 8.265 0.020 . 1 . . . . . 148 ASP H . 27768 1 460 . 1 1 148 148 ASP CA C 13 54.195 0.300 . 1 . . . . . 148 ASP CA . 27768 1 461 . 1 1 148 148 ASP CB C 13 40.727 0.300 . 1 . . . . . 148 ASP CB . 27768 1 462 . 1 1 148 148 ASP N N 15 122.256 0.300 . 1 . . . . . 148 ASP N . 27768 1 463 . 1 1 149 149 ARG H H 1 8.057 0.020 . 1 . . . . . 149 ARG H . 27768 1 464 . 1 1 149 149 ARG CA C 13 56.158 0.300 . 1 . . . . . 149 ARG CA . 27768 1 465 . 1 1 149 149 ARG CB C 13 30.405 0.300 . 1 . . . . . 149 ARG CB . 27768 1 466 . 1 1 149 149 ARG N N 15 120.915 0.300 . 1 . . . . . 149 ARG N . 27768 1 467 . 1 1 150 150 ILE H H 1 7.936 0.020 . 1 . . . . . 150 ILE H . 27768 1 468 . 1 1 150 150 ILE CA C 13 60.912 0.300 . 1 . . . . . 150 ILE CA . 27768 1 469 . 1 1 150 150 ILE CB C 13 38.341 0.300 . 1 . . . . . 150 ILE CB . 27768 1 470 . 1 1 150 150 ILE N N 15 121.748 0.300 . 1 . . . . . 150 ILE N . 27768 1 471 . 1 1 151 151 ALA H H 1 7.753 0.020 . 1 . . . . . 151 ALA H . 27768 1 472 . 1 1 151 151 ALA N N 15 133.842 0.300 . 1 . . . . . 151 ALA N . 27768 1 stop_ save_