data_27979 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27979 _Entry.Title ; Chemical shifts of Bordetella pertussis effector BteA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-18 _Entry.Accession_date 2019-07-18 _Entry.Last_release_date 2019-07-18 _Entry.Original_release_date 2019-07-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shifts of Bordetella pertussis effector BteA' _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 Adi Yahalom . . . . 27979 2 Hadassa Shaked . . . . 27979 3 Jordan Chill . . . . 27979 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Bar Ilan University' . 27979 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27979 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 283 27979 '15N chemical shifts' 101 27979 '1H chemical shifts' 101 27979 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-03-31 2019-07-18 update BMRB 'update entry citation' 27979 1 . . 2019-07-30 2019-07-18 original author 'original release' 27979 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27979 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31487494 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure and membrane-targeting of a Bordetella pertussis effector N-terminal domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Biomembr.' _Citation.Journal_name_full . _Citation.Journal_volume 1861 _Citation.Journal_issue 12 _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 183054 _Citation.Page_last 183054 _Citation.Year 2019 _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 Adi Yahalom . . . . 27979 1 2 Geula Davidov . . . . 27979 1 3 Sofiya Kolusheva . . . . 27979 1 4 Hadassa Shaked . . . . 27979 1 5 Shiran Barber-Zucker . . . . 27979 1 6 Raz Zarivach . . . . 27979 1 7 Jordan Chill . . . . 27979 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Bordetella 27979 1 BteA 27979 1 Effector 27979 1 T3SS 27979 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27979 _Assembly.ID 1 _Assembly.Name BteA131 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14940.66 _Assembly.Enzyme_commission_number . _Assembly.Details 'BteA residues 1-131, N-terminal fragment of cytotoxic effector' _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 BteA131 1 $BteA131 A . yes native no no . . . 27979 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'cytotoxic effector' 27979 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BteA131 _Entity.Sf_category entity _Entity.Sf_framecode BteA131 _Entity.Entry_ID 27979 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BteA131 _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 ; GSHMLSSNVNPVVGLSYRPL PETPPSGQAAAHPSMRLLEP NNDEFVRSVASPRLHHSSEA LREVKHDVRQFQASGDRSLQ QLRDLEVALNHWEASQPREF AKRGGMVAELRTAIDAYKQQ LHEQAPSHANLDVK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment BteA131 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14940.66 _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 'cytotoxic effector' 27979 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 -2 GLY . 27979 1 2 -1 SER . 27979 1 3 0 HIS . 27979 1 4 1 MET . 27979 1 5 2 LEU . 27979 1 6 3 SER . 27979 1 7 4 SER . 27979 1 8 5 ASN . 27979 1 9 6 VAL . 27979 1 10 7 ASN . 27979 1 11 8 PRO . 27979 1 12 9 VAL . 27979 1 13 10 VAL . 27979 1 14 11 GLY . 27979 1 15 12 LEU . 27979 1 16 13 SER . 27979 1 17 14 TYR . 27979 1 18 15 ARG . 27979 1 19 16 PRO . 27979 1 20 17 LEU . 27979 1 21 18 PRO . 27979 1 22 19 GLU . 27979 1 23 20 THR . 27979 1 24 21 PRO . 27979 1 25 22 PRO . 27979 1 26 23 SER . 27979 1 27 24 GLY . 27979 1 28 25 GLN . 27979 1 29 26 ALA . 27979 1 30 27 ALA . 27979 1 31 28 ALA . 27979 1 32 29 HIS . 27979 1 33 30 PRO . 27979 1 34 31 SER . 27979 1 35 32 MET . 27979 1 36 33 ARG . 27979 1 37 34 LEU . 27979 1 38 35 LEU . 27979 1 39 36 GLU . 27979 1 40 37 PRO . 27979 1 41 38 ASN . 27979 1 42 39 ASN . 27979 1 43 40 ASP . 27979 1 44 41 GLU . 27979 1 45 42 PHE . 27979 1 46 43 VAL . 27979 1 47 44 ARG . 27979 1 48 45 SER . 27979 1 49 46 VAL . 27979 1 50 47 ALA . 27979 1 51 48 SER . 27979 1 52 49 PRO . 27979 1 53 50 ARG . 27979 1 54 51 LEU . 27979 1 55 52 HIS . 27979 1 56 53 HIS . 27979 1 57 54 SER . 27979 1 58 55 SER . 27979 1 59 56 GLU . 27979 1 60 57 ALA . 27979 1 61 58 LEU . 27979 1 62 59 ARG . 27979 1 63 60 GLU . 27979 1 64 61 VAL . 27979 1 65 62 LYS . 27979 1 66 63 HIS . 27979 1 67 64 ASP . 27979 1 68 65 VAL . 27979 1 69 66 ARG . 27979 1 70 67 GLN . 27979 1 71 68 PHE . 27979 1 72 69 GLN . 27979 1 73 70 ALA . 27979 1 74 71 SER . 27979 1 75 72 GLY . 27979 1 76 73 ASP . 27979 1 77 74 ARG . 27979 1 78 75 SER . 27979 1 79 76 LEU . 27979 1 80 77 GLN . 27979 1 81 78 GLN . 27979 1 82 79 LEU . 27979 1 83 80 ARG . 27979 1 84 81 ASP . 27979 1 85 82 LEU . 27979 1 86 83 GLU . 27979 1 87 84 VAL . 27979 1 88 85 ALA . 27979 1 89 86 LEU . 27979 1 90 87 ASN . 27979 1 91 88 HIS . 27979 1 92 89 TRP . 27979 1 93 90 GLU . 27979 1 94 91 ALA . 27979 1 95 92 SER . 27979 1 96 93 GLN . 27979 1 97 94 PRO . 27979 1 98 95 ARG . 27979 1 99 96 GLU . 27979 1 100 97 PHE . 27979 1 101 98 ALA . 27979 1 102 99 LYS . 27979 1 103 100 ARG . 27979 1 104 101 GLY . 27979 1 105 102 GLY . 27979 1 106 103 MET . 27979 1 107 104 VAL . 27979 1 108 105 ALA . 27979 1 109 106 GLU . 27979 1 110 107 LEU . 27979 1 111 108 ARG . 27979 1 112 109 THR . 27979 1 113 110 ALA . 27979 1 114 111 ILE . 27979 1 115 112 ASP . 27979 1 116 113 ALA . 27979 1 117 114 TYR . 27979 1 118 115 LYS . 27979 1 119 116 GLN . 27979 1 120 117 GLN . 27979 1 121 118 LEU . 27979 1 122 119 HIS . 27979 1 123 120 GLU . 27979 1 124 121 GLN . 27979 1 125 122 ALA . 27979 1 126 123 PRO . 27979 1 127 124 SER . 27979 1 128 125 HIS . 27979 1 129 126 ALA . 27979 1 130 127 ASN . 27979 1 131 128 LEU . 27979 1 132 129 ASP . 27979 1 133 130 VAL . 27979 1 134 131 LYS . 27979 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27979 1 . SER 2 2 27979 1 . HIS 3 3 27979 1 . MET 4 4 27979 1 . LEU 5 5 27979 1 . SER 6 6 27979 1 . SER 7 7 27979 1 . ASN 8 8 27979 1 . VAL 9 9 27979 1 . ASN 10 10 27979 1 . PRO 11 11 27979 1 . VAL 12 12 27979 1 . VAL 13 13 27979 1 . GLY 14 14 27979 1 . LEU 15 15 27979 1 . SER 16 16 27979 1 . TYR 17 17 27979 1 . ARG 18 18 27979 1 . PRO 19 19 27979 1 . LEU 20 20 27979 1 . PRO 21 21 27979 1 . GLU 22 22 27979 1 . THR 23 23 27979 1 . PRO 24 24 27979 1 . PRO 25 25 27979 1 . SER 26 26 27979 1 . GLY 27 27 27979 1 . GLN 28 28 27979 1 . ALA 29 29 27979 1 . ALA 30 30 27979 1 . ALA 31 31 27979 1 . HIS 32 32 27979 1 . PRO 33 33 27979 1 . SER 34 34 27979 1 . MET 35 35 27979 1 . ARG 36 36 27979 1 . LEU 37 37 27979 1 . LEU 38 38 27979 1 . GLU 39 39 27979 1 . PRO 40 40 27979 1 . ASN 41 41 27979 1 . ASN 42 42 27979 1 . ASP 43 43 27979 1 . GLU 44 44 27979 1 . PHE 45 45 27979 1 . VAL 46 46 27979 1 . ARG 47 47 27979 1 . SER 48 48 27979 1 . VAL 49 49 27979 1 . ALA 50 50 27979 1 . SER 51 51 27979 1 . PRO 52 52 27979 1 . ARG 53 53 27979 1 . LEU 54 54 27979 1 . HIS 55 55 27979 1 . HIS 56 56 27979 1 . SER 57 57 27979 1 . SER 58 58 27979 1 . GLU 59 59 27979 1 . ALA 60 60 27979 1 . LEU 61 61 27979 1 . ARG 62 62 27979 1 . GLU 63 63 27979 1 . VAL 64 64 27979 1 . LYS 65 65 27979 1 . HIS 66 66 27979 1 . ASP 67 67 27979 1 . VAL 68 68 27979 1 . ARG 69 69 27979 1 . GLN 70 70 27979 1 . PHE 71 71 27979 1 . GLN 72 72 27979 1 . ALA 73 73 27979 1 . SER 74 74 27979 1 . GLY 75 75 27979 1 . ASP 76 76 27979 1 . ARG 77 77 27979 1 . SER 78 78 27979 1 . LEU 79 79 27979 1 . GLN 80 80 27979 1 . GLN 81 81 27979 1 . LEU 82 82 27979 1 . ARG 83 83 27979 1 . ASP 84 84 27979 1 . LEU 85 85 27979 1 . GLU 86 86 27979 1 . VAL 87 87 27979 1 . ALA 88 88 27979 1 . LEU 89 89 27979 1 . ASN 90 90 27979 1 . HIS 91 91 27979 1 . TRP 92 92 27979 1 . GLU 93 93 27979 1 . ALA 94 94 27979 1 . SER 95 95 27979 1 . GLN 96 96 27979 1 . PRO 97 97 27979 1 . ARG 98 98 27979 1 . GLU 99 99 27979 1 . PHE 100 100 27979 1 . ALA 101 101 27979 1 . LYS 102 102 27979 1 . ARG 103 103 27979 1 . GLY 104 104 27979 1 . GLY 105 105 27979 1 . MET 106 106 27979 1 . VAL 107 107 27979 1 . ALA 108 108 27979 1 . GLU 109 109 27979 1 . LEU 110 110 27979 1 . ARG 111 111 27979 1 . THR 112 112 27979 1 . ALA 113 113 27979 1 . ILE 114 114 27979 1 . ASP 115 115 27979 1 . ALA 116 116 27979 1 . TYR 117 117 27979 1 . LYS 118 118 27979 1 . GLN 119 119 27979 1 . GLN 120 120 27979 1 . LEU 121 121 27979 1 . HIS 122 122 27979 1 . GLU 123 123 27979 1 . GLN 124 124 27979 1 . ALA 125 125 27979 1 . PRO 126 126 27979 1 . SER 127 127 27979 1 . HIS 128 128 27979 1 . ALA 129 129 27979 1 . ASN 130 130 27979 1 . LEU 131 131 27979 1 . ASP 132 132 27979 1 . VAL 133 133 27979 1 . LYS 134 134 27979 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 27979 _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 $BteA131 . 520 organism . 'Bordetella pertussis' 'Bordetella pertussis' . . Bacteria . Bordetella pertussis . . . . . . . . . . . . . 27979 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 27979 _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 $BteA131 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET11a . . . 27979 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27979 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 BteA131 . . . 1 $BteA131 . . . . . mM . . . . 27979 1 2 bis-Tris 'natural abundance' . . . . . . 20 . . mM 0.2 . . . 27979 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM 1 . . . 27979 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 27979 _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' 0.2 0.01 M 27979 1 pH 6.3 0.1 pH 27979 1 pressure 1 . atm 27979 1 temperature 283 0.2 K 27979 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27979 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27979 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27979 1 . 'peak picking' 27979 1 . processing 27979 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 27979 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 27979 _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 DRX . 700 . . . 27979 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 27979 _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 . . . . . . . . . . . . . . . . 27979 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27979 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27979 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27979 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27979 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 27979 _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 carbons' . . . . ppm 0.0 internal indirect 0.25144953 . . . . . 27979 1 H 1 water protons . . . . ppm 4.91 internal direct 1 . . . . . 27979 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . 27979 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 27979 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27979 1 2 '3D HNCO' . . . 27979 1 3 '3D HNCA' . . . 27979 1 4 '3D CBCA(CO)NH' . . . 27979 1 5 '3D HNCACB' . . . 27979 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 $TOPSPIN . . 27979 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 5 5 LEU H H 1 8.22 0.01 . . . . . . . 2 LEU H . 27979 1 2 . 1 . 1 5 5 LEU C C 13 177.5 0.1 . . . . . . . 2 LEU C . 27979 1 3 . 1 . 1 5 5 LEU CA C 13 55.3 0.1 . . . . . . . 2 LEU CA . 27979 1 4 . 1 . 1 5 5 LEU CB C 13 42.1 0.1 . . . . . . . 2 LEU CB . 27979 1 5 . 1 . 1 5 5 LEU N N 15 124.2 0.1 . . . . . . . 2 LEU N . 27979 1 6 . 1 . 1 6 6 SER H H 1 8.18 0.01 . . . . . . . 3 SER H . 27979 1 7 . 1 . 1 6 6 SER C C 13 174.6 0.1 . . . . . . . 3 SER C . 27979 1 8 . 1 . 1 6 6 SER CA C 13 58.3 0.1 . . . . . . . 3 SER CA . 27979 1 9 . 1 . 1 6 6 SER CB C 13 63.6 0.1 . . . . . . . 3 SER CB . 27979 1 10 . 1 . 1 6 6 SER N N 15 117 0.1 . . . . . . . 3 SER N . 27979 1 11 . 1 . 1 7 7 SER H H 1 8.17 0.01 . . . . . . . 4 SER H . 27979 1 12 . 1 . 1 7 7 SER CA C 13 58.3 0.1 . . . . . . . 4 SER CA . 27979 1 13 . 1 . 1 7 7 SER CB C 13 63.6 0.1 . . . . . . . 4 SER CB . 27979 1 14 . 1 . 1 7 7 SER N N 15 117.8 0.1 . . . . . . . 4 SER N . 27979 1 15 . 1 . 1 9 9 VAL H H 1 7.77 0.01 . . . . . . . 6 VAL H . 27979 1 16 . 1 . 1 9 9 VAL C C 13 174.6 0.1 . . . . . . . 6 VAL C . 27979 1 17 . 1 . 1 9 9 VAL CA C 13 61.8 0.1 . . . . . . . 6 VAL CA . 27979 1 18 . 1 . 1 9 9 VAL CB C 13 32.6 0.1 . . . . . . . 6 VAL CB . 27979 1 19 . 1 . 1 9 9 VAL N N 15 119.7 0.1 . . . . . . . 6 VAL N . 27979 1 20 . 1 . 1 10 10 ASN H H 1 8.32 0.01 . . . . . . . 7 ASN H . 27979 1 21 . 1 . 1 10 10 ASN CA C 13 50.9 0.1 . . . . . . . 7 ASN CA . 27979 1 22 . 1 . 1 10 10 ASN CB C 13 38.6 0.1 . . . . . . . 7 ASN CB . 27979 1 23 . 1 . 1 10 10 ASN N N 15 123.8 0.1 . . . . . . . 7 ASN N . 27979 1 24 . 1 . 1 12 12 VAL H H 1 8.01 0.01 . . . . . . . 9 VAL H . 27979 1 25 . 1 . 1 12 12 VAL C C 13 176.5 0.1 . . . . . . . 9 VAL C . 27979 1 26 . 1 . 1 12 12 VAL CA C 13 62.6 0.1 . . . . . . . 9 VAL CA . 27979 1 27 . 1 . 1 12 12 VAL CB C 13 32.1 0.1 . . . . . . . 9 VAL CB . 27979 1 28 . 1 . 1 12 12 VAL N N 15 120.6 0.1 . . . . . . . 9 VAL N . 27979 1 29 . 1 . 1 13 13 VAL H H 1 8.04 0.01 . . . . . . . 10 VAL H . 27979 1 30 . 1 . 1 13 13 VAL C C 13 176.6 0.1 . . . . . . . 10 VAL C . 27979 1 31 . 1 . 1 13 13 VAL CA C 13 62.2 0.1 . . . . . . . 10 VAL CA . 27979 1 32 . 1 . 1 13 13 VAL CB C 13 32.5 0.1 . . . . . . . 10 VAL CB . 27979 1 33 . 1 . 1 13 13 VAL N N 15 124.9 0.1 . . . . . . . 10 VAL N . 27979 1 34 . 1 . 1 14 14 GLY H H 1 8.27 0.01 . . . . . . . 11 GLY H . 27979 1 35 . 1 . 1 14 14 GLY C C 13 174.1 0.1 . . . . . . . 11 GLY C . 27979 1 36 . 1 . 1 14 14 GLY CA C 13 45.1 0.1 . . . . . . . 11 GLY CA . 27979 1 37 . 1 . 1 14 14 GLY N N 15 112.7 0.1 . . . . . . . 11 GLY N . 27979 1 38 . 1 . 1 15 15 LEU H H 1 7.96 0.01 . . . . . . . 12 LEU H . 27979 1 39 . 1 . 1 15 15 LEU C C 13 177.5 0.1 . . . . . . . 12 LEU C . 27979 1 40 . 1 . 1 15 15 LEU CA C 13 55.2 0.1 . . . . . . . 12 LEU CA . 27979 1 41 . 1 . 1 15 15 LEU CB C 13 42.1 0.1 . . . . . . . 12 LEU CB . 27979 1 42 . 1 . 1 15 15 LEU N N 15 122.1 0.1 . . . . . . . 12 LEU N . 27979 1 43 . 1 . 1 16 16 SER H H 1 8.15 0.01 . . . . . . . 13 SER H . 27979 1 44 . 1 . 1 16 16 SER C C 13 173.9 0.1 . . . . . . . 13 SER C . 27979 1 45 . 1 . 1 16 16 SER CA C 13 58.3 0.1 . . . . . . . 13 SER CA . 27979 1 46 . 1 . 1 16 16 SER CB C 13 63.6 0.1 . . . . . . . 13 SER CB . 27979 1 47 . 1 . 1 16 16 SER N N 15 116.7 0.1 . . . . . . . 13 SER N . 27979 1 48 . 1 . 1 17 17 TYR H H 1 7.96 0.01 . . . . . . . 14 TYR H . 27979 1 49 . 1 . 1 17 17 TYR C C 13 175 0.1 . . . . . . . 14 TYR C . 27979 1 50 . 1 . 1 17 17 TYR CA C 13 57.9 0.1 . . . . . . . 14 TYR CA . 27979 1 51 . 1 . 1 17 17 TYR CB C 13 38.6 0.1 . . . . . . . 14 TYR CB . 27979 1 52 . 1 . 1 17 17 TYR N N 15 122.8 0.1 . . . . . . . 14 TYR N . 27979 1 53 . 1 . 1 18 18 ARG H H 1 7.9 0.01 . . . . . . . 15 ARG H . 27979 1 54 . 1 . 1 18 18 ARG CA C 13 53 0.1 . . . . . . . 15 ARG CA . 27979 1 55 . 1 . 1 18 18 ARG CB C 13 30.3 0.1 . . . . . . . 15 ARG CB . 27979 1 56 . 1 . 1 18 18 ARG N N 15 125.5 0.1 . . . . . . . 15 ARG N . 27979 1 57 . 1 . 1 20 20 LEU H H 1 8.15 0.01 . . . . . . . 17 LEU H . 27979 1 58 . 1 . 1 20 20 LEU CA C 13 53.1 0.1 . . . . . . . 17 LEU CA . 27979 1 59 . 1 . 1 20 20 LEU CB C 13 41.3 0.1 . . . . . . . 17 LEU CB . 27979 1 60 . 1 . 1 20 20 LEU N N 15 124 0.1 . . . . . . . 17 LEU N . 27979 1 61 . 1 . 1 22 22 GLU H H 1 8.33 0.01 . . . . . . . 19 GLU H . 27979 1 62 . 1 . 1 22 22 GLU C C 13 175.6 0.1 . . . . . . . 19 GLU C . 27979 1 63 . 1 . 1 22 22 GLU CA C 13 56.6 0.1 . . . . . . . 19 GLU CA . 27979 1 64 . 1 . 1 22 22 GLU CB C 13 30.3 0.1 . . . . . . . 19 GLU CB . 27979 1 65 . 1 . 1 22 22 GLU N N 15 122.1 0.1 . . . . . . . 19 GLU N . 27979 1 66 . 1 . 1 23 23 THR H H 1 7.91 0.01 . . . . . . . 20 THR H . 27979 1 67 . 1 . 1 23 23 THR CA C 13 58.3 0.1 . . . . . . . 20 THR CA . 27979 1 68 . 1 . 1 23 23 THR CB C 13 71 0.1 . . . . . . . 20 THR CB . 27979 1 69 . 1 . 1 23 23 THR N N 15 116.3 0.1 . . . . . . . 20 THR N . 27979 1 70 . 1 . 1 26 26 SER H H 1 8.25 0.01 . . . . . . . 23 SER H . 27979 1 71 . 1 . 1 26 26 SER C C 13 175.4 0.1 . . . . . . . 23 SER C . 27979 1 72 . 1 . 1 26 26 SER CA C 13 58.3 0.1 . . . . . . . 23 SER CA . 27979 1 73 . 1 . 1 26 26 SER CB C 13 64 0.1 . . . . . . . 23 SER CB . 27979 1 74 . 1 . 1 26 26 SER N N 15 116.1 0.1 . . . . . . . 23 SER N . 27979 1 75 . 1 . 1 27 27 GLY H H 1 8.35 0.01 . . . . . . . 24 GLY H . 27979 1 76 . 1 . 1 27 27 GLY C C 13 174.3 0.1 . . . . . . . 24 GLY C . 27979 1 77 . 1 . 1 27 27 GLY CA C 13 45.1 0.1 . . . . . . . 24 GLY CA . 27979 1 78 . 1 . 1 27 27 GLY N N 15 111.2 0.1 . . . . . . . 24 GLY N . 27979 1 79 . 1 . 1 28 28 GLN H H 1 8.1 0.01 . . . . . . . 25 GLN H . 27979 1 80 . 1 . 1 28 28 GLN C C 13 175.6 0.1 . . . . . . . 25 GLN C . 27979 1 81 . 1 . 1 28 28 GLN CA C 13 55.6 0.1 . . . . . . . 25 GLN CA . 27979 1 82 . 1 . 1 28 28 GLN CB C 13 29.4 0.1 . . . . . . . 25 GLN CB . 27979 1 83 . 1 . 1 28 28 GLN N N 15 120.6 0.1 . . . . . . . 25 GLN N . 27979 1 84 . 1 . 1 29 29 ALA H H 1 8.02 0.01 . . . . . . . 26 ALA H . 27979 1 85 . 1 . 1 29 29 ALA CA C 13 50.4 0.1 . . . . . . . 26 ALA CA . 27979 1 86 . 1 . 1 29 29 ALA CB C 13 17.6 0.1 . . . . . . . 26 ALA CB . 27979 1 87 . 1 . 1 29 29 ALA N N 15 126.6 0.1 . . . . . . . 26 ALA N . 27979 1 88 . 1 . 1 31 31 ALA H H 1 8.02 0.01 . . . . . . . 28 ALA H . 27979 1 89 . 1 . 1 31 31 ALA CA C 13 52.2 0.1 . . . . . . . 28 ALA CA . 27979 1 90 . 1 . 1 31 31 ALA CB C 13 18.9 0.1 . . . . . . . 28 ALA CB . 27979 1 91 . 1 . 1 31 31 ALA N N 15 123.4 0.1 . . . . . . . 28 ALA N . 27979 1 92 . 1 . 1 34 34 SER H H 1 9.48 0.01 . . . . . . . 31 SER H . 27979 1 93 . 1 . 1 34 34 SER C C 13 176.4 0.1 . . . . . . . 31 SER C . 27979 1 94 . 1 . 1 34 34 SER CA C 13 61.3 0.1 . . . . . . . 31 SER CA . 27979 1 95 . 1 . 1 34 34 SER CB C 13 62.6 0.1 . . . . . . . 31 SER CB . 27979 1 96 . 1 . 1 34 34 SER N N 15 118.2 0.1 . . . . . . . 31 SER N . 27979 1 97 . 1 . 1 35 35 MET H H 1 8.05 0.01 . . . . . . . 32 MET H . 27979 1 98 . 1 . 1 35 35 MET C C 13 178.3 0.1 . . . . . . . 32 MET C . 27979 1 99 . 1 . 1 35 35 MET CA C 13 59.1 0.1 . . . . . . . 32 MET CA . 27979 1 100 . 1 . 1 35 35 MET CB C 13 32.6 0.1 . . . . . . . 32 MET CB . 27979 1 101 . 1 . 1 35 35 MET N N 15 119.8 0.1 . . . . . . . 32 MET N . 27979 1 102 . 1 . 1 36 36 ARG H H 1 7.44 0.01 . . . . . . . 33 ARG H . 27979 1 103 . 1 . 1 36 36 ARG C C 13 176 0.1 . . . . . . . 33 ARG C . 27979 1 104 . 1 . 1 36 36 ARG CA C 13 57.4 0.1 . . . . . . . 33 ARG CA . 27979 1 105 . 1 . 1 36 36 ARG CB C 13 27.2 0.1 . . . . . . . 33 ARG CB . 27979 1 106 . 1 . 1 36 36 ARG N N 15 121.9 0.1 . . . . . . . 33 ARG N . 27979 1 107 . 1 . 1 37 37 LEU H H 1 7.55 0.01 . . . . . . . 34 LEU H . 27979 1 108 . 1 . 1 37 37 LEU C C 13 178.4 0.1 . . . . . . . 34 LEU C . 27979 1 109 . 1 . 1 37 37 LEU CA C 13 55.6 0.1 . . . . . . . 34 LEU CA . 27979 1 110 . 1 . 1 37 37 LEU CB C 13 42.6 0.1 . . . . . . . 34 LEU CB . 27979 1 111 . 1 . 1 37 37 LEU N N 15 116.7 0.1 . . . . . . . 34 LEU N . 27979 1 112 . 1 . 1 38 38 LEU H H 1 7.16 0.01 . . . . . . . 35 LEU H . 27979 1 113 . 1 . 1 38 38 LEU CA C 13 53.1 0.1 . . . . . . . 35 LEU CA . 27979 1 114 . 1 . 1 38 38 LEU CB C 13 41.6 0.1 . . . . . . . 35 LEU CB . 27979 1 115 . 1 . 1 38 38 LEU N N 15 113.7 0.1 . . . . . . . 35 LEU N . 27979 1 116 . 1 . 1 41 41 ASN H H 1 8.36 0.01 . . . . . . . 38 ASN H . 27979 1 117 . 1 . 1 41 41 ASN C C 13 174 0.1 . . . . . . . 38 ASN C . 27979 1 118 . 1 . 1 41 41 ASN CA C 13 53.1 0.1 . . . . . . . 38 ASN CA . 27979 1 119 . 1 . 1 41 41 ASN CB C 13 37.8 0.1 . . . . . . . 38 ASN CB . 27979 1 120 . 1 . 1 41 41 ASN N N 15 113.7 0.1 . . . . . . . 38 ASN N . 27979 1 121 . 1 . 1 42 42 ASN H H 1 7.3 0.01 . . . . . . . 39 ASN H . 27979 1 122 . 1 . 1 42 42 ASN C C 13 174.7 0.1 . . . . . . . 39 ASN C . 27979 1 123 . 1 . 1 42 42 ASN CA C 13 54.4 0.1 . . . . . . . 39 ASN CA . 27979 1 124 . 1 . 1 42 42 ASN CB C 13 42.1 0.1 . . . . . . . 39 ASN CB . 27979 1 125 . 1 . 1 42 42 ASN N N 15 121 0.1 . . . . . . . 39 ASN N . 27979 1 126 . 1 . 1 43 43 ASP H H 1 8.57 0.01 . . . . . . . 40 ASP H . 27979 1 127 . 1 . 1 43 43 ASP C C 13 176.6 0.1 . . . . . . . 40 ASP C . 27979 1 128 . 1 . 1 43 43 ASP CA C 13 52.6 0.1 . . . . . . . 40 ASP CA . 27979 1 129 . 1 . 1 43 43 ASP CB C 13 41.2 0.1 . . . . . . . 40 ASP CB . 27979 1 130 . 1 . 1 43 43 ASP N N 15 126.4 0.1 . . . . . . . 40 ASP N . 27979 1 131 . 1 . 1 44 44 GLU H H 1 8.21 0.01 . . . . . . . 41 GLU H . 27979 1 132 . 1 . 1 44 44 GLU C C 13 179.9 0.1 . . . . . . . 41 GLU C . 27979 1 133 . 1 . 1 44 44 GLU CA C 13 60.5 0.1 . . . . . . . 41 GLU CA . 27979 1 134 . 1 . 1 44 44 GLU CB C 13 30.3 0.1 . . . . . . . 41 GLU CB . 27979 1 135 . 1 . 1 44 44 GLU N N 15 118.7 0.1 . . . . . . . 41 GLU N . 27979 1 136 . 1 . 1 45 45 PHE H H 1 8.78 0.01 . . . . . . . 42 PHE H . 27979 1 137 . 1 . 1 45 45 PHE C C 13 179.3 0.1 . . . . . . . 42 PHE C . 27979 1 138 . 1 . 1 45 45 PHE CA C 13 62.6 0.1 . . . . . . . 42 PHE CA . 27979 1 139 . 1 . 1 45 45 PHE CB C 13 37.8 0.1 . . . . . . . 42 PHE CB . 27979 1 140 . 1 . 1 45 45 PHE N N 15 118.5 0.1 . . . . . . . 42 PHE N . 27979 1 141 . 1 . 1 46 46 VAL H H 1 9.59 0.01 . . . . . . . 43 VAL H . 27979 1 142 . 1 . 1 46 46 VAL CA C 13 66.6 0.1 . . . . . . . 43 VAL CA . 27979 1 143 . 1 . 1 46 46 VAL CB C 13 30.6 0.1 . . . . . . . 43 VAL CB . 27979 1 144 . 1 . 1 46 46 VAL N N 15 121.2 0.1 . . . . . . . 43 VAL N . 27979 1 145 . 1 . 1 48 48 SER H H 1 7.73 0.01 . . . . . . . 45 SER H . 27979 1 146 . 1 . 1 48 48 SER C C 13 175.4 0.1 . . . . . . . 45 SER C . 27979 1 147 . 1 . 1 48 48 SER CA C 13 61.4 0.1 . . . . . . . 45 SER CA . 27979 1 148 . 1 . 1 48 48 SER CB C 13 62.6 0.1 . . . . . . . 45 SER CB . 27979 1 149 . 1 . 1 48 48 SER N N 15 117.2 0.1 . . . . . . . 45 SER N . 27979 1 150 . 1 . 1 49 49 VAL H H 1 6.65 0.01 . . . . . . . 46 VAL H . 27979 1 151 . 1 . 1 49 49 VAL C C 13 175.4 0.1 . . . . . . . 46 VAL C . 27979 1 152 . 1 . 1 49 49 VAL CA C 13 60.1 0.1 . . . . . . . 46 VAL CA . 27979 1 153 . 1 . 1 49 49 VAL CB C 13 30.8 0.1 . . . . . . . 46 VAL CB . 27979 1 154 . 1 . 1 49 49 VAL N N 15 112.3 0.1 . . . . . . . 46 VAL N . 27979 1 155 . 1 . 1 50 50 ALA H H 1 7.02 0.01 . . . . . . . 47 ALA H . 27979 1 156 . 1 . 1 50 50 ALA C C 13 177.9 0.1 . . . . . . . 47 ALA C . 27979 1 157 . 1 . 1 50 50 ALA CA C 13 52.2 0.1 . . . . . . . 47 ALA CA . 27979 1 158 . 1 . 1 50 50 ALA CB C 13 19.4 0.1 . . . . . . . 47 ALA CB . 27979 1 159 . 1 . 1 50 50 ALA N N 15 125.8 0.1 . . . . . . . 47 ALA N . 27979 1 160 . 1 . 1 51 51 SER H H 1 7.12 0.01 . . . . . . . 48 SER H . 27979 1 161 . 1 . 1 51 51 SER CA C 13 59.1 0.1 . . . . . . . 48 SER CA . 27979 1 162 . 1 . 1 51 51 SER CB C 13 63.6 0.1 . . . . . . . 48 SER CB . 27979 1 163 . 1 . 1 51 51 SER N N 15 114 0.1 . . . . . . . 48 SER N . 27979 1 164 . 1 . 1 58 58 SER H H 1 10.01 0.01 . . . . . . . 55 SER H . 27979 1 165 . 1 . 1 58 58 SER C C 13 175.4 0.1 . . . . . . . 55 SER C . 27979 1 166 . 1 . 1 58 58 SER CA C 13 59.1 0.1 . . . . . . . 55 SER CA . 27979 1 167 . 1 . 1 58 58 SER CB C 13 63.7 0.1 . . . . . . . 55 SER CB . 27979 1 168 . 1 . 1 58 58 SER N N 15 122.3 0.1 . . . . . . . 55 SER N . 27979 1 169 . 1 . 1 59 59 GLU H H 1 8.89 0.01 . . . . . . . 56 GLU H . 27979 1 170 . 1 . 1 59 59 GLU C C 13 179.1 0.1 . . . . . . . 56 GLU C . 27979 1 171 . 1 . 1 59 59 GLU CA C 13 59.1 0.1 . . . . . . . 56 GLU CA . 27979 1 172 . 1 . 1 59 59 GLU CB C 13 28.6 0.1 . . . . . . . 56 GLU CB . 27979 1 173 . 1 . 1 59 59 GLU N N 15 122.7 0.1 . . . . . . . 56 GLU N . 27979 1 174 . 1 . 1 60 60 ALA H H 1 8.32 0.01 . . . . . . . 57 ALA H . 27979 1 175 . 1 . 1 60 60 ALA C C 13 180.3 0.1 . . . . . . . 57 ALA C . 27979 1 176 . 1 . 1 60 60 ALA CA C 13 54.8 0.1 . . . . . . . 57 ALA CA . 27979 1 177 . 1 . 1 60 60 ALA CB C 13 18.1 0.1 . . . . . . . 57 ALA CB . 27979 1 178 . 1 . 1 60 60 ALA N N 15 121.5 0.1 . . . . . . . 57 ALA N . 27979 1 179 . 1 . 1 61 61 LEU H H 1 8.02 0.01 . . . . . . . 58 LEU H . 27979 1 180 . 1 . 1 61 61 LEU C C 13 178.3 0.1 . . . . . . . 58 LEU C . 27979 1 181 . 1 . 1 61 61 LEU CA C 13 57 0.1 . . . . . . . 58 LEU CA . 27979 1 182 . 1 . 1 61 61 LEU CB C 13 39.6 0.1 . . . . . . . 58 LEU CB . 27979 1 183 . 1 . 1 61 61 LEU N N 15 122.8 0.1 . . . . . . . 58 LEU N . 27979 1 184 . 1 . 1 62 62 ARG H H 1 8.04 0.01 . . . . . . . 59 ARG H . 27979 1 185 . 1 . 1 62 62 ARG C C 13 179.5 0.1 . . . . . . . 59 ARG C . 27979 1 186 . 1 . 1 62 62 ARG CA C 13 60.9 0.1 . . . . . . . 59 ARG CA . 27979 1 187 . 1 . 1 62 62 ARG CB C 13 29.1 0.1 . . . . . . . 59 ARG CB . 27979 1 188 . 1 . 1 62 62 ARG N N 15 121.5 0.1 . . . . . . . 59 ARG N . 27979 1 189 . 1 . 1 63 63 GLU H H 1 7.93 0.01 . . . . . . . 60 GLU H . 27979 1 190 . 1 . 1 63 63 GLU C C 13 178.4 0.1 . . . . . . . 60 GLU C . 27979 1 191 . 1 . 1 63 63 GLU CA C 13 59.1 0.1 . . . . . . . 60 GLU CA . 27979 1 192 . 1 . 1 63 63 GLU CB C 13 28.6 0.1 . . . . . . . 60 GLU CB . 27979 1 193 . 1 . 1 63 63 GLU N N 15 121 0.1 . . . . . . . 60 GLU N . 27979 1 194 . 1 . 1 64 64 VAL H H 1 7.29 0.01 . . . . . . . 61 VAL H . 27979 1 195 . 1 . 1 64 64 VAL C C 13 177.6 0.1 . . . . . . . 61 VAL C . 27979 1 196 . 1 . 1 64 64 VAL CA C 13 67.1 0.1 . . . . . . . 61 VAL CA . 27979 1 197 . 1 . 1 64 64 VAL CB C 13 31.2 0.1 . . . . . . . 61 VAL CB . 27979 1 198 . 1 . 1 64 64 VAL N N 15 119.7 0.1 . . . . . . . 61 VAL N . 27979 1 199 . 1 . 1 65 65 LYS H H 1 8.15 0.01 . . . . . . . 62 LYS H . 27979 1 200 . 1 . 1 65 65 LYS C C 13 178.4 0.1 . . . . . . . 62 LYS C . 27979 1 201 . 1 . 1 65 65 LYS CA C 13 60.9 0.1 . . . . . . . 62 LYS CA . 27979 1 202 . 1 . 1 65 65 LYS CB C 13 31.6 0.1 . . . . . . . 62 LYS CB . 27979 1 203 . 1 . 1 65 65 LYS N N 15 117.2 0.1 . . . . . . . 62 LYS N . 27979 1 204 . 1 . 1 66 66 HIS H H 1 8.08 0.01 . . . . . . . 63 H H . 27979 1 205 . 1 . 1 66 66 HIS C C 13 177.2 0.1 . . . . . . . 63 H C . 27979 1 206 . 1 . 1 66 66 HIS CA C 13 59.3 0.1 . . . . . . . 63 H CA . 27979 1 207 . 1 . 1 66 66 HIS CB C 13 29.1 0.1 . . . . . . . 63 H CB . 27979 1 208 . 1 . 1 66 66 HIS N N 15 118.3 0.1 . . . . . . . 63 H N . 27979 1 209 . 1 . 1 67 67 ASP H H 1 8.52 0.01 . . . . . . . 64 ASP H . 27979 1 210 . 1 . 1 67 67 ASP C C 13 179.3 0.1 . . . . . . . 64 ASP C . 27979 1 211 . 1 . 1 67 67 ASP CA C 13 56.1 0.1 . . . . . . . 64 ASP CA . 27979 1 212 . 1 . 1 67 67 ASP CB C 13 37.8 0.1 . . . . . . . 64 ASP CB . 27979 1 213 . 1 . 1 67 67 ASP N N 15 120.4 0.1 . . . . . . . 64 ASP N . 27979 1 214 . 1 . 1 68 68 VAL H H 1 8.44 0.01 . . . . . . . 65 VAL H . 27979 1 215 . 1 . 1 68 68 VAL C C 13 177.1 0.1 . . . . . . . 65 VAL C . 27979 1 216 . 1 . 1 68 68 VAL CA C 13 67.5 0.1 . . . . . . . 65 VAL CA . 27979 1 217 . 1 . 1 68 68 VAL CB C 13 31.6 0.1 . . . . . . . 65 VAL CB . 27979 1 218 . 1 . 1 68 68 VAL N N 15 124 0.1 . . . . . . . 65 VAL N . 27979 1 219 . 1 . 1 69 69 ARG H H 1 7.74 0.01 . . . . . . . 66 ARG H . 27979 1 220 . 1 . 1 69 69 ARG C C 13 179.4 0.1 . . . . . . . 66 ARG C . 27979 1 221 . 1 . 1 69 69 ARG CA C 13 58.8 0.1 . . . . . . . 66 ARG CA . 27979 1 222 . 1 . 1 69 69 ARG CB C 13 29.1 0.1 . . . . . . . 66 ARG CB . 27979 1 223 . 1 . 1 69 69 ARG N N 15 119.1 0.1 . . . . . . . 66 ARG N . 27979 1 224 . 1 . 1 70 70 GLN H H 1 8.47 0.01 . . . . . . . 67 GLN H . 27979 1 225 . 1 . 1 70 70 GLN C C 13 178.2 0.1 . . . . . . . 67 GLN C . 27979 1 226 . 1 . 1 70 70 GLN CA C 13 58.3 0.1 . . . . . . . 67 GLN CA . 27979 1 227 . 1 . 1 70 70 GLN CB C 13 29 0.1 . . . . . . . 67 GLN CB . 27979 1 228 . 1 . 1 70 70 GLN N N 15 118 0.1 . . . . . . . 67 GLN N . 27979 1 229 . 1 . 1 71 71 PHE H H 1 7.48 0.01 . . . . . . . 68 PHE H . 27979 1 230 . 1 . 1 71 71 PHE CA C 13 61.8 0.1 . . . . . . . 68 PHE CA . 27979 1 231 . 1 . 1 71 71 PHE CB C 13 39.1 0.1 . . . . . . . 68 PHE CB . 27979 1 232 . 1 . 1 71 71 PHE N N 15 120 0.1 . . . . . . . 68 PHE N . 27979 1 233 . 1 . 1 78 78 SER H H 1 7.85 0.01 . . . . . . . 75 SER H . 27979 1 234 . 1 . 1 78 78 SER CA C 13 56.2 0.1 . . . . . . . 75 SER CA . 27979 1 235 . 1 . 1 78 78 SER CB C 13 67.2 0.1 . . . . . . . 75 SER CB . 27979 1 236 . 1 . 1 78 78 SER N N 15 114.6 0.1 . . . . . . . 75 SER N . 27979 1 237 . 1 . 1 80 80 GLN H H 1 8.38 0.01 . . . . . . . 77 GLN H . 27979 1 238 . 1 . 1 80 80 GLN C C 13 177.6 0.1 . . . . . . . 77 GLN C . 27979 1 239 . 1 . 1 80 80 GLN CA C 13 58.8 0.1 . . . . . . . 77 GLN CA . 27979 1 240 . 1 . 1 80 80 GLN CB C 13 27.7 0.1 . . . . . . . 77 GLN CB . 27979 1 241 . 1 . 1 80 80 GLN N N 15 119.7 0.1 . . . . . . . 77 GLN N . 27979 1 242 . 1 . 1 81 81 GLN H H 1 7.57 0.01 . . . . . . . 78 GLN H . 27979 1 243 . 1 . 1 81 81 GLN C C 13 180.5 0.1 . . . . . . . 78 GLN C . 27979 1 244 . 1 . 1 81 81 GLN CA C 13 58.8 0.1 . . . . . . . 78 GLN CA . 27979 1 245 . 1 . 1 81 81 GLN CB C 13 29.4 0.1 . . . . . . . 78 GLN CB . 27979 1 246 . 1 . 1 81 81 GLN N N 15 117.8 0.1 . . . . . . . 78 GLN N . 27979 1 247 . 1 . 1 82 82 LEU H H 1 7.32 0.01 . . . . . . . 79 LEU H . 27979 1 248 . 1 . 1 82 82 LEU C C 13 178.1 0.1 . . . . . . . 79 LEU C . 27979 1 249 . 1 . 1 82 82 LEU CA C 13 57.4 0.1 . . . . . . . 79 LEU CA . 27979 1 250 . 1 . 1 82 82 LEU CB C 13 41.7 0.1 . . . . . . . 79 LEU CB . 27979 1 251 . 1 . 1 82 82 LEU N N 15 120.6 0.1 . . . . . . . 79 LEU N . 27979 1 252 . 1 . 1 83 83 ARG H H 1 8.27 0.01 . . . . . . . 80 ARG H . 27979 1 253 . 1 . 1 83 83 ARG C C 13 179 0.1 . . . . . . . 80 ARG C . 27979 1 254 . 1 . 1 83 83 ARG CA C 13 58.9 0.1 . . . . . . . 80 ARG CA . 27979 1 255 . 1 . 1 83 83 ARG CB C 13 28.9 0.1 . . . . . . . 80 ARG CB . 27979 1 256 . 1 . 1 83 83 ARG N N 15 121.2 0.1 . . . . . . . 80 ARG N . 27979 1 257 . 1 . 1 84 84 ASP H H 1 8.43 0.01 . . . . . . . 81 ASP H . 27979 1 258 . 1 . 1 84 84 ASP C C 13 179 0.1 . . . . . . . 81 ASP C . 27979 1 259 . 1 . 1 84 84 ASP CA C 13 57.4 0.1 . . . . . . . 81 ASP CA . 27979 1 260 . 1 . 1 84 84 ASP CB C 13 39.1 0.1 . . . . . . . 81 ASP CB . 27979 1 261 . 1 . 1 84 84 ASP N N 15 119.8 0.1 . . . . . . . 81 ASP N . 27979 1 262 . 1 . 1 85 85 LEU H H 1 7.35 0.01 . . . . . . . 82 LEU H . 27979 1 263 . 1 . 1 85 85 LEU C C 13 177.4 0.1 . . . . . . . 82 LEU C . 27979 1 264 . 1 . 1 85 85 LEU CA C 13 57.4 0.1 . . . . . . . 82 LEU CA . 27979 1 265 . 1 . 1 85 85 LEU CB C 13 40.8 0.1 . . . . . . . 82 LEU CB . 27979 1 266 . 1 . 1 85 85 LEU N N 15 121.9 0.1 . . . . . . . 82 LEU N . 27979 1 267 . 1 . 1 86 86 GLU H H 1 8.25 0.01 . . . . . . . 83 GLU H . 27979 1 268 . 1 . 1 86 86 GLU C C 13 179.2 0.1 . . . . . . . 83 GLU C . 27979 1 269 . 1 . 1 86 86 GLU CA C 13 60.1 0.1 . . . . . . . 83 GLU CA . 27979 1 270 . 1 . 1 86 86 GLU CB C 13 30 0.1 . . . . . . . 83 GLU CB . 27979 1 271 . 1 . 1 86 86 GLU N N 15 121 0.1 . . . . . . . 83 GLU N . 27979 1 272 . 1 . 1 87 87 VAL H H 1 8.25 0.01 . . . . . . . 84 VAL H . 27979 1 273 . 1 . 1 87 87 VAL C C 13 178.9 0.1 . . . . . . . 84 VAL C . 27979 1 274 . 1 . 1 87 87 VAL CA C 13 66.6 0.1 . . . . . . . 84 VAL CA . 27979 1 275 . 1 . 1 87 87 VAL CB C 13 31.2 0.1 . . . . . . . 84 VAL CB . 27979 1 276 . 1 . 1 87 87 VAL N N 15 120 0.1 . . . . . . . 84 VAL N . 27979 1 277 . 1 . 1 88 88 ALA H H 1 8.29 0.01 . . . . . . . 85 ALA H . 27979 1 278 . 1 . 1 88 88 ALA C C 13 182.2 0.1 . . . . . . . 85 ALA C . 27979 1 279 . 1 . 1 88 88 ALA CA C 13 55.3 0.1 . . . . . . . 85 ALA CA . 27979 1 280 . 1 . 1 88 88 ALA CB C 13 17.6 0.1 . . . . . . . 85 ALA CB . 27979 1 281 . 1 . 1 88 88 ALA N N 15 124.7 0.1 . . . . . . . 85 ALA N . 27979 1 282 . 1 . 1 89 89 LEU H H 1 8.86 0.01 . . . . . . . 86 LEU H . 27979 1 283 . 1 . 1 89 89 LEU C C 13 178.3 0.1 . . . . . . . 86 LEU C . 27979 1 284 . 1 . 1 89 89 LEU CA C 13 58.8 0.1 . . . . . . . 86 LEU CA . 27979 1 285 . 1 . 1 89 89 LEU CB C 13 42.6 0.1 . . . . . . . 86 LEU CB . 27979 1 286 . 1 . 1 89 89 LEU N N 15 122.7 0.1 . . . . . . . 86 LEU N . 27979 1 287 . 1 . 1 90 90 ASN H H 1 8.22 0.01 . . . . . . . 87 ASN H . 27979 1 288 . 1 . 1 90 90 ASN C C 13 178.4 0.1 . . . . . . . 87 ASN C . 27979 1 289 . 1 . 1 90 90 ASN CA C 13 55.6 0.1 . . . . . . . 87 ASN CA . 27979 1 290 . 1 . 1 90 90 ASN CB C 13 36.4 0.1 . . . . . . . 87 ASN CB . 27979 1 291 . 1 . 1 90 90 ASN N N 15 119.3 0.1 . . . . . . . 87 ASN N . 27979 1 292 . 1 . 1 91 91 HIS H H 1 8.8 0.01 . . . . . . . 88 HIS H . 27979 1 293 . 1 . 1 91 91 HIS C C 13 178.5 0.1 . . . . . . . 88 HIS C . 27979 1 294 . 1 . 1 91 91 HIS CA C 13 58.3 0.1 . . . . . . . 88 HIS CA . 27979 1 295 . 1 . 1 91 91 HIS CB C 13 29.1 0.1 . . . . . . . 88 HIS CB . 27979 1 296 . 1 . 1 91 91 HIS N N 15 120.2 0.1 . . . . . . . 88 HIS N . 27979 1 297 . 1 . 1 92 92 TRP H H 1 8.5 0.01 . . . . . . . 89 TRP H . 27979 1 298 . 1 . 1 92 92 TRP C C 13 174.8 0.1 . . . . . . . 89 TRP C . 27979 1 299 . 1 . 1 92 92 TRP CA C 13 60 0.1 . . . . . . . 89 TRP CA . 27979 1 300 . 1 . 1 92 92 TRP CB C 13 27.7 0.1 . . . . . . . 89 TRP CB . 27979 1 301 . 1 . 1 92 92 TRP N N 15 125.3 0.1 . . . . . . . 89 TRP N . 27979 1 302 . 1 . 1 93 93 GLU H H 1 7.76 0.01 . . . . . . . 90 GLU H . 27979 1 303 . 1 . 1 93 93 GLU C C 13 177.3 0.1 . . . . . . . 90 GLU C . 27979 1 304 . 1 . 1 93 93 GLU CA C 13 59.2 0.1 . . . . . . . 90 GLU CA . 27979 1 305 . 1 . 1 93 93 GLU CB C 13 29.1 0.1 . . . . . . . 90 GLU CB . 27979 1 306 . 1 . 1 93 93 GLU N N 15 117.8 0.1 . . . . . . . 90 GLU N . 27979 1 307 . 1 . 1 94 94 ALA H H 1 7.4 0.01 . . . . . . . 91 ALA H . 27979 1 308 . 1 . 1 94 94 ALA C C 13 179.9 0.1 . . . . . . . 91 ALA C . 27979 1 309 . 1 . 1 94 94 ALA CA C 13 53.9 0.1 . . . . . . . 91 ALA CA . 27979 1 310 . 1 . 1 94 94 ALA CB C 13 18.9 0.1 . . . . . . . 91 ALA CB . 27979 1 311 . 1 . 1 94 94 ALA N N 15 115.3 0.1 . . . . . . . 91 ALA N . 27979 1 312 . 1 . 1 95 95 SER H H 1 7.97 0.01 . . . . . . . 92 SER H . 27979 1 313 . 1 . 1 95 95 SER C C 13 175.3 0.1 . . . . . . . 92 SER C . 27979 1 314 . 1 . 1 95 95 SER CA C 13 59.6 0.1 . . . . . . . 92 SER CA . 27979 1 315 . 1 . 1 95 95 SER CB C 13 64.9 0.1 . . . . . . . 92 SER CB . 27979 1 316 . 1 . 1 95 95 SER N N 15 111.2 0.1 . . . . . . . 92 SER N . 27979 1 317 . 1 . 1 96 96 GLN H H 1 7.74 0.01 . . . . . . . 93 GLN H . 27979 1 318 . 1 . 1 96 96 GLN CA C 13 52.1 0.1 . . . . . . . 93 GLN CA . 27979 1 319 . 1 . 1 96 96 GLN CB C 13 27.3 0.1 . . . . . . . 93 GLN CB . 27979 1 320 . 1 . 1 96 96 GLN N N 15 121 0.1 . . . . . . . 93 GLN N . 27979 1 321 . 1 . 1 98 98 ARG H H 1 7.96 0.01 . . . . . . . 95 ARG H . 27979 1 322 . 1 . 1 98 98 ARG C C 13 178.6 0.1 . . . . . . . 95 ARG C . 27979 1 323 . 1 . 1 98 98 ARG CA C 13 59.1 0.1 . . . . . . . 95 ARG CA . 27979 1 324 . 1 . 1 98 98 ARG CB C 13 29.1 0.1 . . . . . . . 95 ARG CB . 27979 1 325 . 1 . 1 98 98 ARG N N 15 118.5 0.1 . . . . . . . 95 ARG N . 27979 1 326 . 1 . 1 99 99 GLU H H 1 7.94 0.01 . . . . . . . 96 GLU H . 27979 1 327 . 1 . 1 99 99 GLU C C 13 178.8 0.1 . . . . . . . 96 GLU C . 27979 1 328 . 1 . 1 99 99 GLU CA C 13 59.1 0.1 . . . . . . . 96 GLU CA . 27979 1 329 . 1 . 1 99 99 GLU CB C 13 32.2 0.1 . . . . . . . 96 GLU CB . 27979 1 330 . 1 . 1 99 99 GLU N N 15 123.6 0.1 . . . . . . . 96 GLU N . 27979 1 331 . 1 . 1 100 100 PHE H H 1 8.95 0.01 . . . . . . . 97 PHE H . 27979 1 332 . 1 . 1 100 100 PHE C C 13 178.1 0.1 . . . . . . . 97 PHE C . 27979 1 333 . 1 . 1 100 100 PHE CA C 13 61.4 0.1 . . . . . . . 97 PHE CA . 27979 1 334 . 1 . 1 100 100 PHE CB C 13 39.1 0.1 . . . . . . . 97 PHE CB . 27979 1 335 . 1 . 1 100 100 PHE N N 15 121.2 0.1 . . . . . . . 97 PHE N . 27979 1 336 . 1 . 1 101 101 ALA H H 1 7.96 0.01 . . . . . . . 98 ALA H . 27979 1 337 . 1 . 1 101 101 ALA C C 13 179.8 0.1 . . . . . . . 98 ALA C . 27979 1 338 . 1 . 1 101 101 ALA CA C 13 54.4 0.1 . . . . . . . 98 ALA CA . 27979 1 339 . 1 . 1 101 101 ALA CB C 13 17.6 0.1 . . . . . . . 98 ALA CB . 27979 1 340 . 1 . 1 101 101 ALA N N 15 121.5 0.1 . . . . . . . 98 ALA N . 27979 1 341 . 1 . 1 102 102 LYS H H 1 7.4 0.01 . . . . . . . 99 LYS H . 27979 1 342 . 1 . 1 102 102 LYS C C 13 179.1 0.1 . . . . . . . 99 LYS C . 27979 1 343 . 1 . 1 102 102 LYS CA C 13 57.9 0.1 . . . . . . . 99 LYS CA . 27979 1 344 . 1 . 1 102 102 LYS CB C 13 33.2 0.1 . . . . . . . 99 LYS CB . 27979 1 345 . 1 . 1 102 102 LYS N N 15 115.3 0.1 . . . . . . . 99 LYS N . 27979 1 346 . 1 . 1 103 103 ARG H H 1 8.39 0.01 . . . . . . . 100 ARG H . 27979 1 347 . 1 . 1 103 103 ARG C C 13 176.5 0.1 . . . . . . . 100 ARG C . 27979 1 348 . 1 . 1 103 103 ARG CA C 13 55.6 0.1 . . . . . . . 100 ARG CA . 27979 1 349 . 1 . 1 103 103 ARG CB C 13 31.6 0.1 . . . . . . . 100 ARG CB . 27979 1 350 . 1 . 1 103 103 ARG N N 15 114.8 0.1 . . . . . . . 100 ARG N . 27979 1 351 . 1 . 1 104 104 GLY H H 1 7.74 0.01 . . . . . . . 101 GLY H . 27979 1 352 . 1 . 1 104 104 GLY C C 13 176.4 0.1 . . . . . . . 101 GLY C . 27979 1 353 . 1 . 1 104 104 GLY CA C 13 46.1 0.1 . . . . . . . 101 GLY CA . 27979 1 354 . 1 . 1 104 104 GLY N N 15 108.2 0.1 . . . . . . . 101 GLY N . 27979 1 355 . 1 . 1 105 105 GLY H H 1 8.27 0.01 . . . . . . . 102 GLY H . 27979 1 356 . 1 . 1 105 105 GLY C C 13 175.6 0.1 . . . . . . . 102 GLY C . 27979 1 357 . 1 . 1 105 105 GLY CA C 13 47.4 0.1 . . . . . . . 102 GLY CA . 27979 1 358 . 1 . 1 105 105 GLY N N 15 111.4 0.1 . . . . . . . 102 GLY N . 27979 1 359 . 1 . 1 106 106 MET H H 1 9.69 0.01 . . . . . . . 103 MET H . 27979 1 360 . 1 . 1 106 106 MET C C 13 177.1 0.1 . . . . . . . 103 MET C . 27979 1 361 . 1 . 1 106 106 MET CA C 13 55.9 0.1 . . . . . . . 103 MET CA . 27979 1 362 . 1 . 1 106 106 MET CB C 13 34 0.1 . . . . . . . 103 MET CB . 27979 1 363 . 1 . 1 106 106 MET N N 15 119.7 0.1 . . . . . . . 103 MET N . 27979 1 364 . 1 . 1 107 107 VAL H H 1 8.05 0.01 . . . . . . . 104 VAL H . 27979 1 365 . 1 . 1 107 107 VAL C C 13 177 0.1 . . . . . . . 104 VAL C . 27979 1 366 . 1 . 1 107 107 VAL CA C 13 67.5 0.1 . . . . . . . 104 VAL CA . 27979 1 367 . 1 . 1 107 107 VAL CB C 13 30.3 0.1 . . . . . . . 104 VAL CB . 27979 1 368 . 1 . 1 107 107 VAL N N 15 121.7 0.1 . . . . . . . 104 VAL N . 27979 1 369 . 1 . 1 108 108 ALA H H 1 8.6 0.01 . . . . . . . 105 ALA H . 27979 1 370 . 1 . 1 108 108 ALA C C 13 180.9 0.1 . . . . . . . 105 ALA C . 27979 1 371 . 1 . 1 108 108 ALA CA C 13 56.1 0.1 . . . . . . . 105 ALA CA . 27979 1 372 . 1 . 1 108 108 ALA CB C 13 17.2 0.1 . . . . . . . 105 ALA CB . 27979 1 373 . 1 . 1 108 108 ALA N N 15 123.4 0.1 . . . . . . . 105 ALA N . 27979 1 374 . 1 . 1 109 109 GLU H H 1 7.99 0.01 . . . . . . . 106 GLU H . 27979 1 375 . 1 . 1 109 109 GLU C C 13 178.8 0.1 . . . . . . . 106 GLU C . 27979 1 376 . 1 . 1 109 109 GLU CA C 13 59.6 0.1 . . . . . . . 106 GLU CA . 27979 1 377 . 1 . 1 109 109 GLU CB C 13 29 0.1 . . . . . . . 106 GLU CB . 27979 1 378 . 1 . 1 109 109 GLU N N 15 120.8 0.1 . . . . . . . 106 GLU N . 27979 1 379 . 1 . 1 110 110 LEU H H 1 8.27 0.01 . . . . . . . 107 LEU H . 27979 1 380 . 1 . 1 110 110 LEU C C 13 178.7 0.1 . . . . . . . 107 LEU C . 27979 1 381 . 1 . 1 110 110 LEU CA C 13 57.9 0.1 . . . . . . . 107 LEU CA . 27979 1 382 . 1 . 1 110 110 LEU CB C 13 41.3 0.1 . . . . . . . 107 LEU CB . 27979 1 383 . 1 . 1 110 110 LEU N N 15 122.3 0.1 . . . . . . . 107 LEU N . 27979 1 384 . 1 . 1 111 111 ARG H H 1 8.99 0.01 . . . . . . . 108 ARG H . 27979 1 385 . 1 . 1 111 111 ARG C C 13 179.5 0.1 . . . . . . . 108 ARG C . 27979 1 386 . 1 . 1 111 111 ARG CA C 13 60.9 0.1 . . . . . . . 108 ARG CA . 27979 1 387 . 1 . 1 111 111 ARG CB C 13 29.1 0.1 . . . . . . . 108 ARG CB . 27979 1 388 . 1 . 1 111 111 ARG N N 15 119.3 0.1 . . . . . . . 108 ARG N . 27979 1 389 . 1 . 1 112 112 THR H H 1 7.85 0.01 . . . . . . . 109 THR H . 27979 1 390 . 1 . 1 112 112 THR C C 13 176.4 0.1 . . . . . . . 109 THR C . 27979 1 391 . 1 . 1 112 112 THR CA C 13 66.6 0.1 . . . . . . . 109 THR CA . 27979 1 392 . 1 . 1 112 112 THR CB C 13 68.4 0.1 . . . . . . . 109 THR CB . 27979 1 393 . 1 . 1 112 112 THR N N 15 119.3 0.1 . . . . . . . 109 THR N . 27979 1 394 . 1 . 1 113 113 ALA H H 1 8.11 0.01 . . . . . . . 110 ALA H . 27979 1 395 . 1 . 1 113 113 ALA C C 13 179.6 0.1 . . . . . . . 110 ALA C . 27979 1 396 . 1 . 1 113 113 ALA CA C 13 55.3 0.1 . . . . . . . 110 ALA CA . 27979 1 397 . 1 . 1 113 113 ALA CB C 13 18 0.1 . . . . . . . 110 ALA CB . 27979 1 398 . 1 . 1 113 113 ALA N N 15 127.2 0.1 . . . . . . . 110 ALA N . 27979 1 399 . 1 . 1 114 114 ILE H H 1 8.55 0.01 . . . . . . . 111 ILE H . 27979 1 400 . 1 . 1 114 114 ILE C C 13 177.8 0.1 . . . . . . . 111 ILE C . 27979 1 401 . 1 . 1 114 114 ILE CA C 13 66.1 0.1 . . . . . . . 111 ILE CA . 27979 1 402 . 1 . 1 114 114 ILE CB C 13 37.8 0.1 . . . . . . . 111 ILE CB . 27979 1 403 . 1 . 1 114 114 ILE N N 15 119.7 0.1 . . . . . . . 111 ILE N . 27979 1 404 . 1 . 1 115 115 ASP H H 1 7.65 0.01 . . . . . . . 112 ASP H . 27979 1 405 . 1 . 1 115 115 ASP C C 13 178.7 0.1 . . . . . . . 112 ASP C . 27979 1 406 . 1 . 1 115 115 ASP CA C 13 57.9 0.1 . . . . . . . 112 ASP CA . 27979 1 407 . 1 . 1 115 115 ASP CB C 13 40.4 0.1 . . . . . . . 112 ASP CB . 27979 1 408 . 1 . 1 115 115 ASP N N 15 119.7 0.1 . . . . . . . 112 ASP N . 27979 1 409 . 1 . 1 116 116 ALA H H 1 7.87 0.01 . . . . . . . 113 ALA H . 27979 1 410 . 1 . 1 116 116 ALA C C 13 181.4 0.1 . . . . . . . 113 ALA C . 27979 1 411 . 1 . 1 116 116 ALA CA C 13 54.8 0.1 . . . . . . . 113 ALA CA . 27979 1 412 . 1 . 1 116 116 ALA CB C 13 17.2 0.1 . . . . . . . 113 ALA CB . 27979 1 413 . 1 . 1 116 116 ALA N N 15 123.2 0.1 . . . . . . . 113 ALA N . 27979 1 414 . 1 . 1 117 117 TYR H H 1 8.72 0.01 . . . . . . . 114 TYR H . 27979 1 415 . 1 . 1 117 117 TYR C C 13 179 0.1 . . . . . . . 114 TYR C . 27979 1 416 . 1 . 1 117 117 TYR CA C 13 63.1 0.1 . . . . . . . 114 TYR CA . 27979 1 417 . 1 . 1 117 117 TYR CB C 13 38.6 0.1 . . . . . . . 114 TYR CB . 27979 1 418 . 1 . 1 117 117 TYR N N 15 120 0.1 . . . . . . . 114 TYR N . 27979 1 419 . 1 . 1 118 118 LYS H H 1 8.64 0.01 . . . . . . . 115 LYS H . 27979 1 420 . 1 . 1 118 118 LYS C C 13 179 0.1 . . . . . . . 115 LYS C . 27979 1 421 . 1 . 1 118 118 LYS CA C 13 60.5 0.1 . . . . . . . 115 LYS CA . 27979 1 422 . 1 . 1 118 118 LYS CB C 13 32.1 0.1 . . . . . . . 115 LYS CB . 27979 1 423 . 1 . 1 118 118 LYS N N 15 120.4 0.1 . . . . . . . 115 LYS N . 27979 1 424 . 1 . 1 119 119 GLN H H 1 7.48 0.01 . . . . . . . 116 GLN H . 27979 1 425 . 1 . 1 119 119 GLN C C 13 178.2 0.1 . . . . . . . 116 GLN C . 27979 1 426 . 1 . 1 119 119 GLN CA C 13 58.3 0.1 . . . . . . . 116 GLN CA . 27979 1 427 . 1 . 1 119 119 GLN CB C 13 27.7 0.1 . . . . . . . 116 GLN CB . 27979 1 428 . 1 . 1 119 119 GLN N N 15 116.8 0.1 . . . . . . . 116 GLN N . 27979 1 429 . 1 . 1 120 120 GLN H H 1 7.57 0.01 . . . . . . . 117 GLN H . 27979 1 430 . 1 . 1 120 120 GLN C C 13 177.8 0.1 . . . . . . . 117 GLN C . 27979 1 431 . 1 . 1 120 120 GLN CA C 13 58.1 0.1 . . . . . . . 117 GLN CA . 27979 1 432 . 1 . 1 120 120 GLN CB C 13 29.1 0.1 . . . . . . . 117 GLN CB . 27979 1 433 . 1 . 1 120 120 GLN N N 15 118.9 0.1 . . . . . . . 117 GLN N . 27979 1 434 . 1 . 1 121 121 LEU H H 1 7.94 0.01 . . . . . . . 118 LEU H . 27979 1 435 . 1 . 1 121 121 LEU C C 13 178.3 0.1 . . . . . . . 118 LEU C . 27979 1 436 . 1 . 1 121 121 LEU CA C 13 56.1 0.1 . . . . . . . 118 LEU CA . 27979 1 437 . 1 . 1 121 121 LEU CB C 13 41.6 0.1 . . . . . . . 118 LEU CB . 27979 1 438 . 1 . 1 121 121 LEU N N 15 119.3 0.1 . . . . . . . 118 LEU N . 27979 1 439 . 1 . 1 122 122 HIS H H 1 7.91 0.01 . . . . . . . 119 HIS H . 27979 1 440 . 1 . 1 122 122 HIS C C 13 175.9 0.1 . . . . . . . 119 HIS C . 27979 1 441 . 1 . 1 122 122 HIS CA C 13 57.4 0.1 . . . . . . . 119 HIS CA . 27979 1 442 . 1 . 1 122 122 HIS CB C 13 29.1 0.1 . . . . . . . 119 HIS CB . 27979 1 443 . 1 . 1 122 122 HIS N N 15 118.2 0.1 . . . . . . . 119 HIS N . 27979 1 444 . 1 . 1 123 123 GLU H H 1 8.07 0.01 . . . . . . . 120 GLU H . 27979 1 445 . 1 . 1 123 123 GLU C C 13 178.7 0.1 . . . . . . . 120 GLU C . 27979 1 446 . 1 . 1 123 123 GLU CA C 13 57 0.1 . . . . . . . 120 GLU CA . 27979 1 447 . 1 . 1 123 123 GLU CB C 13 29.4 0.1 . . . . . . . 120 GLU CB . 27979 1 448 . 1 . 1 123 123 GLU N N 15 120.6 0.1 . . . . . . . 120 GLU N . 27979 1 449 . 1 . 1 124 124 GLN H H 1 8.02 0.01 . . . . . . . 121 GLN H . 27979 1 450 . 1 . 1 124 124 GLN C C 13 175.9 0.1 . . . . . . . 121 GLN C . 27979 1 451 . 1 . 1 124 124 GLN CA C 13 55.6 0.1 . . . . . . . 121 GLN CA . 27979 1 452 . 1 . 1 124 124 GLN CB C 13 29.4 0.1 . . . . . . . 121 GLN CB . 27979 1 453 . 1 . 1 124 124 GLN N N 15 120.2 0.1 . . . . . . . 121 GLN N . 27979 1 454 . 1 . 1 125 125 ALA H H 1 8.22 0.01 . . . . . . . 122 ALA H . 27979 1 455 . 1 . 1 125 125 ALA CA C 13 52.2 0.1 . . . . . . . 122 ALA CA . 27979 1 456 . 1 . 1 125 125 ALA CB C 13 18.9 0.1 . . . . . . . 122 ALA CB . 27979 1 457 . 1 . 1 125 125 ALA N N 15 125.7 0.1 . . . . . . . 122 ALA N . 27979 1 458 . 1 . 1 127 127 SER H H 1 8.38 0.01 . . . . . . . 124 SER H . 27979 1 459 . 1 . 1 127 127 SER CA C 13 58.3 0.1 . . . . . . . 124 SER CA . 27979 1 460 . 1 . 1 127 127 SER CB C 13 64 0.1 . . . . . . . 124 SER CB . 27979 1 461 . 1 . 1 127 127 SER N N 15 117.2 0.1 . . . . . . . 124 SER N . 27979 1 462 . 1 . 1 130 130 ASN H H 1 8.33 0.01 . . . . . . . 127 ASN H . 27979 1 463 . 1 . 1 130 130 ASN C C 13 175.2 0.1 . . . . . . . 127 ASN C . 27979 1 464 . 1 . 1 130 130 ASN CA C 13 53.1 0.1 . . . . . . . 127 ASN CA . 27979 1 465 . 1 . 1 130 130 ASN CB C 13 38.2 0.1 . . . . . . . 127 ASN CB . 27979 1 466 . 1 . 1 130 130 ASN N N 15 118.3 0.1 . . . . . . . 127 ASN N . 27979 1 467 . 1 . 1 131 131 LEU H H 1 8.08 0.01 . . . . . . . 128 LEU H . 27979 1 468 . 1 . 1 131 131 LEU C C 13 177 0.1 . . . . . . . 128 LEU C . 27979 1 469 . 1 . 1 131 131 LEU CA C 13 55.3 0.1 . . . . . . . 128 LEU CA . 27979 1 470 . 1 . 1 131 131 LEU CB C 13 42.1 0.1 . . . . . . . 128 LEU CB . 27979 1 471 . 1 . 1 131 131 LEU N N 15 122.8 0.1 . . . . . . . 128 LEU N . 27979 1 472 . 1 . 1 132 132 ASP H H 1 8.21 0.01 . . . . . . . 129 ASP H . 27979 1 473 . 1 . 1 132 132 ASP C C 13 175.9 0.1 . . . . . . . 129 ASP C . 27979 1 474 . 1 . 1 132 132 ASP CA C 13 54.3 0.1 . . . . . . . 129 ASP CA . 27979 1 475 . 1 . 1 132 132 ASP CB C 13 40.9 0.1 . . . . . . . 129 ASP CB . 27979 1 476 . 1 . 1 132 132 ASP N N 15 121.7 0.1 . . . . . . . 129 ASP N . 27979 1 477 . 1 . 1 133 133 VAL H H 1 7.8 0.01 . . . . . . . 130 VAL H . 27979 1 478 . 1 . 1 133 133 VAL C C 13 175.3 0.1 . . . . . . . 130 VAL C . 27979 1 479 . 1 . 1 133 133 VAL CA C 13 62.3 0.1 . . . . . . . 130 VAL CA . 27979 1 480 . 1 . 1 133 133 VAL CB C 13 32.6 0.1 . . . . . . . 130 VAL CB . 27979 1 481 . 1 . 1 133 133 VAL N N 15 120.8 0.1 . . . . . . . 130 VAL N . 27979 1 482 . 1 . 1 134 134 LYS H H 1 7.82 0.01 . . . . . . . 131 LYS H . 27979 1 483 . 1 . 1 134 134 LYS CA C 13 57.5 0.1 . . . . . . . 131 LYS CA . 27979 1 484 . 1 . 1 134 134 LYS CB C 13 33.4 0.1 . . . . . . . 131 LYS CB . 27979 1 485 . 1 . 1 134 134 LYS N N 15 130.9 0.1 . . . . . . . 131 LYS N . 27979 1 stop_ save_