data_50449 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50449 _Entry.Title ; Backbone Chemical Shift Assignments, Chemical shift perturbation and PRE data for XcpH soluble domain from P. aeruginosa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-08-31 _Entry.Accession_date 2020-08-31 _Entry.Last_release_date 2020-08-31 _Entry.Original_release_date 2020-08-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Cristian Escobar . A. . 0000-0002-4607-2996 50449 2 Katrina Forest . T. . . 50449 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50449 chem_shift_perturbation 1 50449 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 343 50449 '15N chemical shifts' 110 50449 '1H chemical shifts' 109 50449 'molecule interaction chemical shift values' 71 50449 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 . . 2021-05-03 . original BMRB . 50449 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50449 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone Chemical Shift Assignments, Chemical shift perturbation and PRE data for XcpH soluble domain from P. aeruginosa ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Structure _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 Cristian Escobar . A. . . 50449 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50449 _Assembly.ID 1 _Assembly.Name 'XcpH soluble domain monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 XcpH 1 $entity_1 . . yes native no no . . . 50449 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Type 2 secretion system protein component (minor pseudopilin)' 50449 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50449 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSTGFASTSRELDSEAERLA GLIGVLTDEAVLDNREYGLR LERDAYQVLRYDEAKARWLP VARDSHRLPEWAELTFELDG QPLVLAGSKGEKEQKKGTDQ PQLLILSSGELSPFRLRLAE RGPEGRALSLSSDGFRLPRV EVARR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 23,S 24,T 25,G ..... 164,A 165,R 166,R ; _Entity.Polymer_author_seq_details ; First Glycine residue is left after TEV cleavage and is not present in native protein. Amino acid numbering corresponds to the mature protein where the N-terminal phenylalanine left after signal peptide cleavage correspond to Phe1. ; _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 145 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Soluble domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Type 2 secretion system protein component (minor pseudopilin)' 50449 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 1 GLY . 50449 1 2 23 SER . 50449 1 3 24 THR . 50449 1 4 25 GLY . 50449 1 5 26 PHE . 50449 1 6 27 ALA . 50449 1 7 28 SER . 50449 1 8 29 THR . 50449 1 9 30 SER . 50449 1 10 31 ARG . 50449 1 11 32 GLU . 50449 1 12 33 LEU . 50449 1 13 34 ASP . 50449 1 14 35 SER . 50449 1 15 36 GLU . 50449 1 16 37 ALA . 50449 1 17 38 GLU . 50449 1 18 39 ARG . 50449 1 19 40 LEU . 50449 1 20 41 ALA . 50449 1 21 42 GLY . 50449 1 22 43 LEU . 50449 1 23 44 ILE . 50449 1 24 45 GLY . 50449 1 25 46 VAL . 50449 1 26 47 LEU . 50449 1 27 48 THR . 50449 1 28 49 ASP . 50449 1 29 50 GLU . 50449 1 30 51 ALA . 50449 1 31 52 VAL . 50449 1 32 53 LEU . 50449 1 33 54 ASP . 50449 1 34 55 ASN . 50449 1 35 56 ARG . 50449 1 36 57 GLU . 50449 1 37 58 TYR . 50449 1 38 59 GLY . 50449 1 39 60 LEU . 50449 1 40 61 ARG . 50449 1 41 62 LEU . 50449 1 42 63 GLU . 50449 1 43 64 ARG . 50449 1 44 65 ASP . 50449 1 45 66 ALA . 50449 1 46 67 TYR . 50449 1 47 68 GLN . 50449 1 48 69 VAL . 50449 1 49 70 LEU . 50449 1 50 71 ARG . 50449 1 51 72 TYR . 50449 1 52 73 ASP . 50449 1 53 74 GLU . 50449 1 54 75 ALA . 50449 1 55 76 LYS . 50449 1 56 77 ALA . 50449 1 57 78 ARG . 50449 1 58 79 TRP . 50449 1 59 80 LEU . 50449 1 60 81 PRO . 50449 1 61 82 VAL . 50449 1 62 83 ALA . 50449 1 63 84 ARG . 50449 1 64 85 ASP . 50449 1 65 86 SER . 50449 1 66 87 HIS . 50449 1 67 88 ARG . 50449 1 68 89 LEU . 50449 1 69 90 PRO . 50449 1 70 91 GLU . 50449 1 71 92 TRP . 50449 1 72 93 ALA . 50449 1 73 94 GLU . 50449 1 74 95 LEU . 50449 1 75 96 THR . 50449 1 76 97 PHE . 50449 1 77 98 GLU . 50449 1 78 99 LEU . 50449 1 79 100 ASP . 50449 1 80 101 GLY . 50449 1 81 102 GLN . 50449 1 82 103 PRO . 50449 1 83 104 LEU . 50449 1 84 105 VAL . 50449 1 85 106 LEU . 50449 1 86 107 ALA . 50449 1 87 108 GLY . 50449 1 88 109 SER . 50449 1 89 110 LYS . 50449 1 90 111 GLY . 50449 1 91 112 GLU . 50449 1 92 113 LYS . 50449 1 93 114 GLU . 50449 1 94 115 GLN . 50449 1 95 116 LYS . 50449 1 96 117 LYS . 50449 1 97 118 GLY . 50449 1 98 119 THR . 50449 1 99 120 ASP . 50449 1 100 121 GLN . 50449 1 101 122 PRO . 50449 1 102 123 GLN . 50449 1 103 124 LEU . 50449 1 104 125 LEU . 50449 1 105 126 ILE . 50449 1 106 127 LEU . 50449 1 107 128 SER . 50449 1 108 129 SER . 50449 1 109 130 GLY . 50449 1 110 131 GLU . 50449 1 111 132 LEU . 50449 1 112 133 SER . 50449 1 113 134 PRO . 50449 1 114 135 PHE . 50449 1 115 136 ARG . 50449 1 116 137 LEU . 50449 1 117 138 ARG . 50449 1 118 139 LEU . 50449 1 119 140 ALA . 50449 1 120 141 GLU . 50449 1 121 142 ARG . 50449 1 122 143 GLY . 50449 1 123 144 PRO . 50449 1 124 145 GLU . 50449 1 125 146 GLY . 50449 1 126 147 ARG . 50449 1 127 148 ALA . 50449 1 128 149 LEU . 50449 1 129 150 SER . 50449 1 130 151 LEU . 50449 1 131 152 SER . 50449 1 132 153 SER . 50449 1 133 154 ASP . 50449 1 134 155 GLY . 50449 1 135 156 PHE . 50449 1 136 157 ARG . 50449 1 137 158 LEU . 50449 1 138 159 PRO . 50449 1 139 160 ARG . 50449 1 140 161 VAL . 50449 1 141 162 GLU . 50449 1 142 163 VAL . 50449 1 143 164 ALA . 50449 1 144 165 ARG . 50449 1 145 166 ARG . 50449 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 50449 1 . SER 2 2 50449 1 . THR 3 3 50449 1 . GLY 4 4 50449 1 . PHE 5 5 50449 1 . ALA 6 6 50449 1 . SER 7 7 50449 1 . THR 8 8 50449 1 . SER 9 9 50449 1 . ARG 10 10 50449 1 . GLU 11 11 50449 1 . LEU 12 12 50449 1 . ASP 13 13 50449 1 . SER 14 14 50449 1 . GLU 15 15 50449 1 . ALA 16 16 50449 1 . GLU 17 17 50449 1 . ARG 18 18 50449 1 . LEU 19 19 50449 1 . ALA 20 20 50449 1 . GLY 21 21 50449 1 . LEU 22 22 50449 1 . ILE 23 23 50449 1 . GLY 24 24 50449 1 . VAL 25 25 50449 1 . LEU 26 26 50449 1 . THR 27 27 50449 1 . ASP 28 28 50449 1 . GLU 29 29 50449 1 . ALA 30 30 50449 1 . VAL 31 31 50449 1 . LEU 32 32 50449 1 . ASP 33 33 50449 1 . ASN 34 34 50449 1 . ARG 35 35 50449 1 . GLU 36 36 50449 1 . TYR 37 37 50449 1 . GLY 38 38 50449 1 . LEU 39 39 50449 1 . ARG 40 40 50449 1 . LEU 41 41 50449 1 . GLU 42 42 50449 1 . ARG 43 43 50449 1 . ASP 44 44 50449 1 . ALA 45 45 50449 1 . TYR 46 46 50449 1 . GLN 47 47 50449 1 . VAL 48 48 50449 1 . LEU 49 49 50449 1 . ARG 50 50 50449 1 . TYR 51 51 50449 1 . ASP 52 52 50449 1 . GLU 53 53 50449 1 . ALA 54 54 50449 1 . LYS 55 55 50449 1 . ALA 56 56 50449 1 . ARG 57 57 50449 1 . TRP 58 58 50449 1 . LEU 59 59 50449 1 . PRO 60 60 50449 1 . VAL 61 61 50449 1 . ALA 62 62 50449 1 . ARG 63 63 50449 1 . ASP 64 64 50449 1 . SER 65 65 50449 1 . HIS 66 66 50449 1 . ARG 67 67 50449 1 . LEU 68 68 50449 1 . PRO 69 69 50449 1 . GLU 70 70 50449 1 . TRP 71 71 50449 1 . ALA 72 72 50449 1 . GLU 73 73 50449 1 . LEU 74 74 50449 1 . THR 75 75 50449 1 . PHE 76 76 50449 1 . GLU 77 77 50449 1 . LEU 78 78 50449 1 . ASP 79 79 50449 1 . GLY 80 80 50449 1 . GLN 81 81 50449 1 . PRO 82 82 50449 1 . LEU 83 83 50449 1 . VAL 84 84 50449 1 . LEU 85 85 50449 1 . ALA 86 86 50449 1 . GLY 87 87 50449 1 . SER 88 88 50449 1 . LYS 89 89 50449 1 . GLY 90 90 50449 1 . GLU 91 91 50449 1 . LYS 92 92 50449 1 . GLU 93 93 50449 1 . GLN 94 94 50449 1 . LYS 95 95 50449 1 . LYS 96 96 50449 1 . GLY 97 97 50449 1 . THR 98 98 50449 1 . ASP 99 99 50449 1 . GLN 100 100 50449 1 . PRO 101 101 50449 1 . GLN 102 102 50449 1 . LEU 103 103 50449 1 . LEU 104 104 50449 1 . ILE 105 105 50449 1 . LEU 106 106 50449 1 . SER 107 107 50449 1 . SER 108 108 50449 1 . GLY 109 109 50449 1 . GLU 110 110 50449 1 . LEU 111 111 50449 1 . SER 112 112 50449 1 . PRO 113 113 50449 1 . PHE 114 114 50449 1 . ARG 115 115 50449 1 . LEU 116 116 50449 1 . ARG 117 117 50449 1 . LEU 118 118 50449 1 . ALA 119 119 50449 1 . GLU 120 120 50449 1 . ARG 121 121 50449 1 . GLY 122 122 50449 1 . PRO 123 123 50449 1 . GLU 124 124 50449 1 . GLY 125 125 50449 1 . ARG 126 126 50449 1 . ALA 127 127 50449 1 . LEU 128 128 50449 1 . SER 129 129 50449 1 . LEU 130 130 50449 1 . SER 131 131 50449 1 . SER 132 132 50449 1 . ASP 133 133 50449 1 . GLY 134 134 50449 1 . PHE 135 135 50449 1 . ARG 136 136 50449 1 . LEU 137 137 50449 1 . PRO 138 138 50449 1 . ARG 139 139 50449 1 . VAL 140 140 50449 1 . GLU 141 141 50449 1 . VAL 142 142 50449 1 . ALA 143 143 50449 1 . ARG 144 144 50449 1 . ARG 145 145 50449 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50449 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . 50449 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50449 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Bl21 (DE3)' . . plasmid . . pETG-20A . . . 50449 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50449 _Sample.ID 1 _Sample.Name 'XcpH Soluble Domain' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample used for Chemical shift assignments' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'XcpH soluble domain monomer' '[U-13C; U-15N]' . . 1 $entity_1 . . 500 . . uM . . . . 50449 1 2 'sodium phosphate pH 6.5' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 1 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 1 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50449 1 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50449 1 6 D2O 'natural abundance' . . . . . . 8 . . % . . . . 50449 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50449 _Sample.ID 2 _Sample.Name 'XcpH + XcpJ (10:8)' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample used for Chemical shift perturbation' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'XcpH soluble domain monomer' [U-15N] . . 1 $entity_1 . . 100 . . uM . . . . 50449 2 2 'sodium phosphate pH 6.5' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 2 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 2 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50449 2 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50449 2 6 D2O 'natural abundance' . . . . . . 8 . . % . . . . 50449 2 7 'XcpJ soluble domain' 'natural abundance' . . . . . . 80 . . uM . . . . 50449 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50449 _Sample.ID 3 _Sample.Name 'XcpH + XcpJ (10:5)' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample used for Chemical shift perturbation' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'XcpH soluble domain monomer' [U-15N] . . 1 $entity_1 . . 100 . . uM . . . . 50449 3 2 'sodium phosphate pH 6.5' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 3 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 3 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50449 3 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50449 3 6 D2O 'natural abundance' . . . . . . 8 . . % . . . . 50449 3 7 'XcpJ soluble domain' 'natural abundance' . . . . . . 50 . . uM . . . . 50449 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 50449 _Sample.ID 4 _Sample.Name 'XcpH + XcpJ (10:2)' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample used for Chemical shift perturbation' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'XcpH soluble domain monomer' [U-15N] . . 1 $entity_1 . . 100 . . uM . . . . 50449 4 2 'sodium phosphate pH 6.5' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 4 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 4 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50449 4 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50449 4 6 D2O 'natural abundance' . . . . . . 8 . . % . . . . 50449 4 7 'XcpJ soluble domain' 'natural abundance' . . . . . . 20 . . uM . . . . 50449 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 50449 _Sample.ID 5 _Sample.Name 'XcpH + XcpJ-R46C-MTSL' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample used for PRE experiments. XcpH was mixed with XcpJ soluble domain mutant R46C labeled with MTSL at that position.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'XcpH soluble domain monomer' [U-15N] . . 1 $entity_1 . . 80 . . uM . . . . 50449 5 2 'sodium phosphate pH 6.5' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 5 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 5 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50449 5 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50449 5 6 D2O 'natural abundance' . . . . . . 8 . . % . . . . 50449 5 7 XcpJ-R46C-MTSL 'natural abundance' . . . . . . 24 . . uM . . . . 50449 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 50449 _Sample.ID 6 _Sample.Name 'XcpH + XcpJ-R46C-MTSL (Diamagnetic)' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Sample used for PRE experiments. XcpH was mixed with XcpJ soluble domain mutant R46C labeled with MTSL at that position. 2 mM sodium ascorbate added to reduce MTSL. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'XcpH soluble domain monomer' [U-15N] . . 1 $entity_1 . . 80 . . uM . . . . 50449 6 2 'sodium phosphate pH 6.5' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 6 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 6 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50449 6 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50449 6 6 D2O 'natural abundance' . . . . . . 8 . . % . . . . 50449 6 7 XcpJ-R46C-MTSL 'natural abundance' . . . . . . 24 . . uM . . . . 50449 6 8 'Sodium ascorbate' 'natural abundance' . . . . . . 2 . . mM . . . . 50449 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 50449 _Sample.ID 7 _Sample.Name 'XcpH + XcpJ-R53C-MTSL' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample used for PRE experiments. XcpH was mixed with XcpJ soluble domain mutant R53C labeled with MTSL at that position.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'XcpH soluble domain monomer' [U-15N] . . 1 $entity_1 . . 80 . . uM . . . . 50449 7 2 'sodium phosphate pH 6.5' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 7 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 7 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50449 7 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50449 7 6 D2O 'natural abundance' . . . . . . 8 . . % . . . . 50449 7 7 XcpJ-R53C-MTSL 'natural abundance' . . . . . . 24 . . uM . . . . 50449 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 50449 _Sample.ID 8 _Sample.Name 'XcpH + XcpJ-R53C-MTSL (Diamagnetic)' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Sample used for PRE experiments. XcpH was mixed with XcpJ soluble domain mutant R53C labeled with MTSL at that position. 2 mM sodium ascorbate added to reduce MTSL. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'XcpH soluble domain monomer' [U-15N] . . 1 $entity_1 . . 80 . . uM . . . . 50449 8 2 'sodium phosphate pH 6.5' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 8 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 8 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50449 8 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50449 8 6 D2O 'natural abundance' . . . . . . 8 . . % . . . . 50449 8 7 XcpJ-R53C-MTSL 'natural abundance' . . . . . . 24 . . uM . . . . 50449 8 8 'Sodium ascorbate' 'natural abundance' . . . . . . 2 . . mM . . . . 50449 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 50449 _Sample.ID 9 _Sample.Name 'XcpH + XcpJ-T178C-MTSL' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample used for PRE experiments. XcpH was mixed with XcpJ soluble domain mutant T178C labeled with MTSL at that position.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'XcpH soluble domain monomer' [U-15N] . . 1 $entity_1 . . 80 . . uM . . . . 50449 9 2 'sodium phosphate pH 6.5' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 9 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 9 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50449 9 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50449 9 6 D2O 'natural abundance' . . . . . . 8 . . % . . . . 50449 9 7 XcpJ-T178C-MTSL 'natural abundance' . . . . . . 24 . . uM . . . . 50449 9 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 50449 _Sample.ID 10 _Sample.Name 'XcpH + XcpJ-T178C-MTSL (Diamagnetic)' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Sample used for PRE experiments. XcpH was mixed with XcpJ soluble domain mutant T178C labeled with MTSL at that position. 2 mM sodium ascorbate added to reduce MTSL. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'XcpH soluble domain monomer' [U-15N] . . 1 $entity_1 . . 80 . . uM . . . . 50449 10 2 'sodium phosphate pH 6.5' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 10 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 10 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50449 10 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50449 10 6 D2O 'natural abundance' . . . . . . 8 . . % . . . . 50449 10 7 XcpJ-T178C-MTSL 'natural abundance' . . . . . . 24 . . uM . . . . 50449 10 8 'Sodium ascorbate' 'natural abundance' . . . . . . 2 . . mM . . . . 50449 10 stop_ save_ save_sample_11 _Sample.Sf_category sample _Sample.Sf_framecode sample_11 _Sample.Entry_ID 50449 _Sample.ID 11 _Sample.Name 'XcpH + XcpJ-E180C-MTSL' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample used for PRE experiments. XcpH was mixed with XcpJ soluble domain mutant E180C labeled with MTSL at that position.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'XcpH soluble domain monomer' [U-15N] . . 1 $entity_1 . . 80 . . uM . . . . 50449 11 2 'sodium phosphate pH 6.5' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 11 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 11 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50449 11 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50449 11 6 D2O 'natural abundance' . . . . . . 8 . . % . . . . 50449 11 7 XcpJ-E180C-MTSL 'natural abundance' . . . . . . 24 . . uM . . . . 50449 11 stop_ save_ save_sample_12 _Sample.Sf_category sample _Sample.Sf_framecode sample_12 _Sample.Entry_ID 50449 _Sample.ID 12 _Sample.Name 'XcpH + XcpJ-E180C-MTSL (Diamagnetic)' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Sample used for PRE experiments. XcpH was mixed with XcpJ soluble domain mutant E180C labeled with MTSL at that position. 2 mM sodium ascorbate added to reduce MTSL. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'XcpH soluble domain monomer' [U-15N] . . 1 $entity_1 . . 80 . . uM . . . . 50449 12 2 'sodium phosphate pH 6.5' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 12 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50449 12 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50449 12 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50449 12 6 D2O 'natural abundance' . . . . . . 8 . . % . . . . 50449 12 7 XcpJ-E180C-MTSL 'natural abundance' . . . . . . 24 . . uM . . . . 50449 12 8 'Sodium ascorbate' 'natural abundance' . . . . . . 2 . . mM . . . . 50449 12 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 50449 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'XcpH soluble domain' _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' 50 . mM 50449 1 pH 6.5 . pH 50449 1 pressure 1 . atm 50449 1 temperature 310 . K 50449 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 50449 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'XcpH Chemical shift perturbation' _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' 50 . mM 50449 2 pH 6.5 . pH 50449 2 pressure 1 . atm 50449 2 temperature 310 . K 50449 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 50449 _Sample_condition_list.ID 3 _Sample_condition_list.Name 'XcpH PRE experiments' _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' 50 . mM 50449 3 pH 6.5 . pH 50449 3 pressure 1 . atm 50449 3 temperature 310 . K 50449 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50449 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50449 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50449 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50449 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50449 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Signal Intensity measurement' . 50449 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50449 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50449 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 3 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . . . 7 $sample_7 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 12 '2D 1H-15N HSQC' no . . . . . . . . . . . . 9 $sample_9 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 13 '2D 1H-15N HSQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 14 '2D 1H-15N HSQC' no . . . . . . . . . . . . 10 $sample_10 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 15 '2D 1H-15N HSQC' no . . . . . . . . . . . . 12 $sample_12 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 16 '2D 1H-15N HSQC' no . . . . . . . . . . . . 11 $sample_11 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 17 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50449 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50449 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 . . . . . 50449 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50449 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50449 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50449 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'XcpH Assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50449 1 2 '3D HNCO' . . . 50449 1 3 '3D HN(CA)CO' . . . 50449 1 4 '3D CBCA(CO)NH' . . . 50449 1 5 '3D HNCACB' . . . 50449 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50449 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 3 3 THR C C 13 174.390 . . . . . . . . 24 T C . 50449 1 2 . 1 . 1 3 3 THR CA C 13 61.370 . . . . . . . . 24 T CA . 50449 1 3 . 1 . 1 3 3 THR CB C 13 69.860 . . . . . . . . 24 T CB . 50449 1 4 . 1 . 1 4 4 GLY H H 1 7.966 . . . . . . . . 25 G HN . 50449 1 5 . 1 . 1 4 4 GLY C C 13 179.201 . . . . . . . . 25 G C . 50449 1 6 . 1 . 1 4 4 GLY CA C 13 46.029 . . . . . . . . 25 G CA . 50449 1 7 . 1 . 1 4 4 GLY N N 15 117.544 . . . . . . . . 25 G N . 50449 1 8 . 1 . 1 7 7 SER C C 13 0.190 . . . . . . . . 28 S C . 50449 1 9 . 1 . 1 7 7 SER CA C 13 58.360 . . . . . . . . 28 S CA . 50449 1 10 . 1 . 1 7 7 SER CB C 13 63.920 . . . . . . . . 28 S CB . 50449 1 11 . 1 . 1 8 8 THR H H 1 8.057 . . . . . . . . 29 T HN . 50449 1 12 . 1 . 1 8 8 THR C C 13 175.482 . . . . . . . . 29 T C . 50449 1 13 . 1 . 1 8 8 THR CA C 13 62.101 . . . . . . . . 29 T CA . 50449 1 14 . 1 . 1 8 8 THR CB C 13 69.589 . . . . . . . . 29 T CB . 50449 1 15 . 1 . 1 8 8 THR N N 15 114.793 . . . . . . . . 29 T N . 50449 1 16 . 1 . 1 11 11 GLU H H 1 8.323 . . . . . . . . 32 E HN . 50449 1 17 . 1 . 1 11 11 GLU C C 13 179.240 . . . . . . . . 32 E C . 50449 1 18 . 1 . 1 11 11 GLU CA C 13 59.416 . . . . . . . . 32 E CA . 50449 1 19 . 1 . 1 11 11 GLU CB C 13 29.860 . . . . . . . . 32 E CB . 50449 1 20 . 1 . 1 11 11 GLU N N 15 121.255 . . . . . . . . 32 E N . 50449 1 21 . 1 . 1 12 12 LEU H H 1 8.551 . . . . . . . . 33 L HN . 50449 1 22 . 1 . 1 12 12 LEU C C 13 178.342 . . . . . . . . 33 L C . 50449 1 23 . 1 . 1 12 12 LEU CA C 13 58.399 . . . . . . . . 33 L CA . 50449 1 24 . 1 . 1 12 12 LEU CB C 13 41.753 . . . . . . . . 33 L CB . 50449 1 25 . 1 . 1 12 12 LEU N N 15 122.233 . . . . . . . . 33 L N . 50449 1 26 . 1 . 1 13 13 ASP H H 1 8.178 . . . . . . . . 34 D HN . 50449 1 27 . 1 . 1 13 13 ASP C C 13 179.095 . . . . . . . . 34 D C . 50449 1 28 . 1 . 1 13 13 ASP CA C 13 57.440 . . . . . . . . 34 D CA . 50449 1 29 . 1 . 1 13 13 ASP CB C 13 39.807 . . . . . . . . 34 D CB . 50449 1 30 . 1 . 1 13 13 ASP N N 15 118.678 . . . . . . . . 34 D N . 50449 1 31 . 1 . 1 14 14 SER H H 1 8.209 . . . . . . . . 35 S HN . 50449 1 32 . 1 . 1 14 14 SER C C 13 179.095 . . . . . . . . 35 S C . 50449 1 33 . 1 . 1 14 14 SER CA C 13 61.610 . . . . . . . . 35 S CA . 50449 1 34 . 1 . 1 14 14 SER CB C 13 62.790 . . . . . . . . 35 S CB . 50449 1 35 . 1 . 1 14 14 SER N N 15 114.393 . . . . . . . . 35 S N . 50449 1 36 . 1 . 1 15 15 GLU H H 1 8.155 . . . . . . . . 36 E HN . 50449 1 37 . 1 . 1 15 15 GLU C C 13 180.220 . . . . . . . . 36 E C . 50449 1 38 . 1 . 1 15 15 GLU CA C 13 58.571 . . . . . . . . 36 E CA . 50449 1 39 . 1 . 1 15 15 GLU CB C 13 28.976 . . . . . . . . 36 E CB . 50449 1 40 . 1 . 1 15 15 GLU N N 15 121.775 . . . . . . . . 36 E N . 50449 1 41 . 1 . 1 16 16 ALA H H 1 8.388 . . . . . . . . 37 A HN . 50449 1 42 . 1 . 1 16 16 ALA C C 13 178.624 . . . . . . . . 37 A C . 50449 1 43 . 1 . 1 16 16 ALA CA C 13 55.396 . . . . . . . . 37 A CA . 50449 1 44 . 1 . 1 16 16 ALA CB C 13 19.068 . . . . . . . . 37 A CB . 50449 1 45 . 1 . 1 16 16 ALA N N 15 124.395 . . . . . . . . 37 A N . 50449 1 46 . 1 . 1 17 17 GLU H H 1 8.513 . . . . . . . . 38 E HN . 50449 1 47 . 1 . 1 17 17 GLU C C 13 180.095 . . . . . . . . 38 E C . 50449 1 48 . 1 . 1 17 17 GLU CA C 13 59.052 . . . . . . . . 38 E CA . 50449 1 49 . 1 . 1 17 17 GLU CB C 13 29.344 . . . . . . . . 38 E CB . 50449 1 50 . 1 . 1 17 17 GLU N N 15 118.495 . . . . . . . . 38 E N . 50449 1 51 . 1 . 1 18 18 ARG H H 1 8.221 . . . . . . . . 39 R HN . 50449 1 52 . 1 . 1 18 18 ARG C C 13 179.044 . . . . . . . . 39 R C . 50449 1 53 . 1 . 1 18 18 ARG CA C 13 59.010 . . . . . . . . 39 R CA . 50449 1 54 . 1 . 1 18 18 ARG CB C 13 29.670 . . . . . . . . 39 R CB . 50449 1 55 . 1 . 1 18 18 ARG N N 15 121.035 . . . . . . . . 39 R N . 50449 1 56 . 1 . 1 19 19 LEU H H 1 7.320 . . . . . . . . 40 L HN . 50449 1 57 . 1 . 1 19 19 LEU C C 13 177.618 . . . . . . . . 40 L C . 50449 1 58 . 1 . 1 19 19 LEU CA C 13 57.650 . . . . . . . . 40 L CA . 50449 1 59 . 1 . 1 19 19 LEU CB C 13 41.716 . . . . . . . . 40 L CB . 50449 1 60 . 1 . 1 19 19 LEU N N 15 121.126 . . . . . . . . 40 L N . 50449 1 61 . 1 . 1 20 20 ALA H H 1 8.430 . . . . . . . . 41 A HN . 50449 1 62 . 1 . 1 20 20 ALA C C 13 181.089 . . . . . . . . 41 A C . 50449 1 63 . 1 . 1 20 20 ALA CA C 13 55.675 . . . . . . . . 41 A CA . 50449 1 64 . 1 . 1 20 20 ALA CB C 13 17.713 . . . . . . . . 41 A CB . 50449 1 65 . 1 . 1 20 20 ALA N N 15 120.777 . . . . . . . . 41 A N . 50449 1 66 . 1 . 1 21 21 GLY H H 1 8.595 . . . . . . . . 42 G HN . 50449 1 67 . 1 . 1 21 21 GLY C C 13 176.290 . . . . . . . . 42 G C . 50449 1 68 . 1 . 1 21 21 GLY CA C 13 46.417 . . . . . . . . 42 G CA . 50449 1 69 . 1 . 1 21 21 GLY N N 15 106.109 . . . . . . . . 42 G N . 50449 1 70 . 1 . 1 22 22 LEU H H 1 7.935 . . . . . . . . 43 L HN . 50449 1 71 . 1 . 1 22 22 LEU C C 13 178.135 . . . . . . . . 43 L C . 50449 1 72 . 1 . 1 22 22 LEU CA C 13 57.415 . . . . . . . . 43 L CA . 50449 1 73 . 1 . 1 22 22 LEU CB C 13 41.789 . . . . . . . . 43 L CB . 50449 1 74 . 1 . 1 22 22 LEU N N 15 124.627 . . . . . . . . 43 L N . 50449 1 75 . 1 . 1 23 23 ILE H H 1 7.892 . . . . . . . . 44 I HN . 50449 1 76 . 1 . 1 23 23 ILE C C 13 178.190 . . . . . . . . 44 I C . 50449 1 77 . 1 . 1 23 23 ILE CA C 13 65.921 . . . . . . . . 44 I CA . 50449 1 78 . 1 . 1 23 23 ILE CB C 13 37.621 . . . . . . . . 44 I CB . 50449 1 79 . 1 . 1 23 23 ILE N N 15 118.102 . . . . . . . . 44 I N . 50449 1 80 . 1 . 1 24 24 GLY H H 1 7.808 . . . . . . . . 45 G HN . 50449 1 81 . 1 . 1 24 24 GLY C C 13 176.059 . . . . . . . . 45 G C . 50449 1 82 . 1 . 1 24 24 GLY CA C 13 47.631 . . . . . . . . 45 G CA . 50449 1 83 . 1 . 1 24 24 GLY N N 15 105.651 . . . . . . . . 45 G N . 50449 1 84 . 1 . 1 25 25 VAL H H 1 8.087 . . . . . . . . 46 V HN . 50449 1 85 . 1 . 1 25 25 VAL C C 13 179.142 . . . . . . . . 46 V C . 50449 1 86 . 1 . 1 25 25 VAL CA C 13 65.804 . . . . . . . . 46 V CA . 50449 1 87 . 1 . 1 25 25 VAL CB C 13 31.774 . . . . . . . . 46 V CB . 50449 1 88 . 1 . 1 25 25 VAL N N 15 122.732 . . . . . . . . 46 V N . 50449 1 89 . 1 . 1 26 26 LEU H H 1 8.485 . . . . . . . . 47 L HN . 50449 1 90 . 1 . 1 26 26 LEU C C 13 178.836 . . . . . . . . 47 L C . 50449 1 91 . 1 . 1 26 26 LEU CA C 13 57.343 . . . . . . . . 47 L CA . 50449 1 92 . 1 . 1 26 26 LEU CB C 13 41.765 . . . . . . . . 47 L CB . 50449 1 93 . 1 . 1 26 26 LEU N N 15 119.912 . . . . . . . . 47 L N . 50449 1 94 . 1 . 1 27 27 THR H H 1 8.052 . . . . . . . . 48 T HN . 50449 1 95 . 1 . 1 27 27 THR C C 13 176.412 . . . . . . . . 48 T C . 50449 1 96 . 1 . 1 27 27 THR CA C 13 65.953 . . . . . . . . 48 T CA . 50449 1 97 . 1 . 1 27 27 THR CB C 13 68.488 . . . . . . . . 48 T CB . 50449 1 98 . 1 . 1 27 27 THR N N 15 113.572 . . . . . . . . 48 T N . 50449 1 99 . 1 . 1 28 28 ASP H H 1 7.148 . . . . . . . . 49 D HN . 50449 1 100 . 1 . 1 28 28 ASP C C 13 178.828 . . . . . . . . 49 D C . 50449 1 101 . 1 . 1 28 28 ASP CA C 13 57.111 . . . . . . . . 49 D CA . 50449 1 102 . 1 . 1 28 28 ASP CB C 13 40.790 . . . . . . . . 49 D CB . 50449 1 103 . 1 . 1 28 28 ASP N N 15 121.346 . . . . . . . . 49 D N . 50449 1 104 . 1 . 1 29 29 GLU H H 1 8.259 . . . . . . . . 50 E HN . 50449 1 105 . 1 . 1 29 29 GLU C C 13 178.407 . . . . . . . . 50 E C . 50449 1 106 . 1 . 1 29 29 GLU CA C 13 59.742 . . . . . . . . 50 E CA . 50449 1 107 . 1 . 1 29 29 GLU CB C 13 29.910 . . . . . . . . 50 E CB . 50449 1 108 . 1 . 1 29 29 GLU N N 15 120.254 . . . . . . . . 50 E N . 50449 1 109 . 1 . 1 30 30 ALA H H 1 8.914 . . . . . . . . 51 A HN . 50449 1 110 . 1 . 1 30 30 ALA C C 13 180.578 . . . . . . . . 51 A C . 50449 1 111 . 1 . 1 30 30 ALA CA C 13 55.963 . . . . . . . . 51 A CA . 50449 1 112 . 1 . 1 30 30 ALA CB C 13 18.834 . . . . . . . . 51 A CB . 50449 1 113 . 1 . 1 30 30 ALA N N 15 122.766 . . . . . . . . 51 A N . 50449 1 114 . 1 . 1 31 31 VAL H H 1 7.263 . . . . . . . . 52 V HN . 50449 1 115 . 1 . 1 31 31 VAL C C 13 179.766 . . . . . . . . 52 V C . 50449 1 116 . 1 . 1 31 31 VAL CA C 13 64.723 . . . . . . . . 52 V CA . 50449 1 117 . 1 . 1 31 31 VAL CB C 13 32.361 . . . . . . . . 52 V CB . 50449 1 118 . 1 . 1 31 31 VAL N N 15 114.125 . . . . . . . . 52 V N . 50449 1 119 . 1 . 1 32 32 LEU H H 1 8.243 . . . . . . . . 53 L HN . 50449 1 120 . 1 . 1 32 32 LEU C C 13 179.211 . . . . . . . . 53 L C . 50449 1 121 . 1 . 1 32 32 LEU CA C 13 57.909 . . . . . . . . 53 L CA . 50449 1 122 . 1 . 1 32 32 LEU CB C 13 42.360 . . . . . . . . 53 L CB . 50449 1 123 . 1 . 1 32 32 LEU N N 15 120.851 . . . . . . . . 53 L N . 50449 1 124 . 1 . 1 33 33 ASP H H 1 8.666 . . . . . . . . 54 D HN . 50449 1 125 . 1 . 1 33 33 ASP C C 13 176.353 . . . . . . . . 54 D C . 50449 1 126 . 1 . 1 33 33 ASP CA C 13 53.652 . . . . . . . . 54 D CA . 50449 1 127 . 1 . 1 33 33 ASP CB C 13 41.263 . . . . . . . . 54 D CB . 50449 1 128 . 1 . 1 33 33 ASP N N 15 116.044 . . . . . . . . 54 D N . 50449 1 129 . 1 . 1 34 34 ASN H H 1 7.838 . . . . . . . . 55 N HN . 50449 1 130 . 1 . 1 34 34 ASN C C 13 174.423 . . . . . . . . 55 N C . 50449 1 131 . 1 . 1 34 34 ASN CA C 13 53.910 . . . . . . . . 55 N CA . 50449 1 132 . 1 . 1 34 34 ASN CB C 13 37.201 . . . . . . . . 55 N CB . 50449 1 133 . 1 . 1 34 34 ASN N N 15 119.416 . . . . . . . . 55 N N . 50449 1 134 . 1 . 1 35 35 ARG H H 1 8.518 . . . . . . . . 56 R HN . 50449 1 135 . 1 . 1 35 35 ARG C C 13 172.658 . . . . . . . . 56 R C . 50449 1 136 . 1 . 1 35 35 ARG CA C 13 53.588 . . . . . . . . 56 R CA . 50449 1 137 . 1 . 1 35 35 ARG CB C 13 34.596 . . . . . . . . 56 R CB . 50449 1 138 . 1 . 1 35 35 ARG N N 15 118.900 . . . . . . . . 56 R N . 50449 1 139 . 1 . 1 36 36 GLU H H 1 8.242 . . . . . . . . 57 E HN . 50449 1 140 . 1 . 1 36 36 GLU C C 13 176.290 . . . . . . . . 57 E C . 50449 1 141 . 1 . 1 36 36 GLU CA C 13 54.083 . . . . . . . . 57 E CA . 50449 1 142 . 1 . 1 36 36 GLU CB C 13 29.264 . . . . . . . . 57 E CB . 50449 1 143 . 1 . 1 36 36 GLU N N 15 116.277 . . . . . . . . 57 E N . 50449 1 144 . 1 . 1 37 37 TYR H H 1 8.928 . . . . . . . . 58 Y HN . 50449 1 145 . 1 . 1 37 37 TYR C C 13 175.500 . . . . . . . . 58 Y C . 50449 1 146 . 1 . 1 37 37 TYR CA C 13 57.258 . . . . . . . . 58 Y CA . 50449 1 147 . 1 . 1 37 37 TYR CB C 13 44.901 . . . . . . . . 58 Y CB . 50449 1 148 . 1 . 1 37 37 TYR N N 15 121.554 . . . . . . . . 58 Y N . 50449 1 149 . 1 . 1 38 38 GLY H H 1 8.937 . . . . . . . . 59 G HN . 50449 1 150 . 1 . 1 38 38 GLY C C 13 171.587 . . . . . . . . 59 G C . 50449 1 151 . 1 . 1 38 38 GLY CA C 13 45.397 . . . . . . . . 59 G CA . 50449 1 152 . 1 . 1 38 38 GLY N N 15 104.859 . . . . . . . . 59 G N . 50449 1 153 . 1 . 1 39 39 LEU H H 1 8.943 . . . . . . . . 60 L HN . 50449 1 154 . 1 . 1 39 39 LEU C C 13 175.541 . . . . . . . . 60 L C . 50449 1 155 . 1 . 1 39 39 LEU CA C 13 53.361 . . . . . . . . 60 L CA . 50449 1 156 . 1 . 1 39 39 LEU N N 15 120.151 . . . . . . . . 60 L N . 50449 1 157 . 1 . 1 40 40 ARG H H 1 8.925 . . . . . . . . 61 R HN . 50449 1 158 . 1 . 1 40 40 ARG C C 13 174.882 . . . . . . . . 61 R C . 50449 1 159 . 1 . 1 40 40 ARG CA C 13 53.931 . . . . . . . . 61 R CA . 50449 1 160 . 1 . 1 40 40 ARG CB C 13 31.175 . . . . . . . . 61 R CB . 50449 1 161 . 1 . 1 40 40 ARG N N 15 124.436 . . . . . . . . 61 R N . 50449 1 162 . 1 . 1 41 41 LEU H H 1 9.500 . . . . . . . . 62 L HN . 50449 1 163 . 1 . 1 41 41 LEU C C 13 175.524 . . . . . . . . 62 L C . 50449 1 164 . 1 . 1 41 41 LEU CA C 13 54.010 . . . . . . . . 62 L CA . 50449 1 165 . 1 . 1 41 41 LEU CB C 13 42.770 . . . . . . . . 62 L CB . 50449 1 166 . 1 . 1 41 41 LEU N N 15 129.343 . . . . . . . . 62 L N . 50449 1 167 . 1 . 1 42 42 GLU H H 1 8.608 . . . . . . . . 63 E HN . 50449 1 168 . 1 . 1 42 42 GLU C C 13 174.812 . . . . . . . . 63 E C . 50449 1 169 . 1 . 1 42 42 GLU CA C 13 53.910 . . . . . . . . 63 E CA . 50449 1 170 . 1 . 1 42 42 GLU CB C 13 32.636 . . . . . . . . 63 E CB . 50449 1 171 . 1 . 1 42 42 GLU N N 15 122.496 . . . . . . . . 63 E N . 50449 1 172 . 1 . 1 43 43 ARG H H 1 8.503 . . . . . . . . 64 R HN . 50449 1 173 . 1 . 1 43 43 ARG C C 13 176.565 . . . . . . . . 64 R C . 50449 1 174 . 1 . 1 43 43 ARG CA C 13 58.071 . . . . . . . . 64 R CA . 50449 1 175 . 1 . 1 43 43 ARG CB C 13 30.467 . . . . . . . . 64 R CB . 50449 1 176 . 1 . 1 43 43 ARG N N 15 116.529 . . . . . . . . 64 R N . 50449 1 177 . 1 . 1 44 44 ASP H H 1 8.125 . . . . . . . . 65 D HN . 50449 1 178 . 1 . 1 44 44 ASP C C 13 176.390 . . . . . . . . 65 D C . 50449 1 179 . 1 . 1 44 44 ASP CA C 13 51.645 . . . . . . . . 65 D CA . 50449 1 180 . 1 . 1 44 44 ASP CB C 13 42.056 . . . . . . . . 65 D CB . 50449 1 181 . 1 . 1 44 44 ASP N N 15 110.686 . . . . . . . . 65 D N . 50449 1 182 . 1 . 1 45 45 ALA H H 1 7.498 . . . . . . . . 66 A HN . 50449 1 183 . 1 . 1 45 45 ALA C C 13 174.623 . . . . . . . . 66 A C . 50449 1 184 . 1 . 1 45 45 ALA CA C 13 52.212 . . . . . . . . 66 A CA . 50449 1 185 . 1 . 1 45 45 ALA CB C 13 22.779 . . . . . . . . 66 A CB . 50449 1 186 . 1 . 1 45 45 ALA N N 15 120.509 . . . . . . . . 66 A N . 50449 1 187 . 1 . 1 46 46 TYR H H 1 7.919 . . . . . . . . 67 Y HN . 50449 1 188 . 1 . 1 46 46 TYR C C 13 174.188 . . . . . . . . 67 Y C . 50449 1 189 . 1 . 1 46 46 TYR CA C 13 55.902 . . . . . . . . 67 Y CA . 50449 1 190 . 1 . 1 46 46 TYR CB C 13 41.781 . . . . . . . . 67 Y CB . 50449 1 191 . 1 . 1 46 46 TYR N N 15 109.751 . . . . . . . . 67 Y N . 50449 1 192 . 1 . 1 47 47 GLN H H 1 8.725 . . . . . . . . 68 Q HN . 50449 1 193 . 1 . 1 47 47 GLN C C 13 174.129 . . . . . . . . 68 Q C . 50449 1 194 . 1 . 1 47 47 GLN CA C 13 54.020 . . . . . . . . 68 Q CA . 50449 1 195 . 1 . 1 47 47 GLN CB C 13 32.972 . . . . . . . . 68 Q CB . 50449 1 196 . 1 . 1 47 47 GLN N N 15 119.048 . . . . . . . . 68 Q N . 50449 1 197 . 1 . 1 48 48 VAL H H 1 8.673 . . . . . . . . 69 V HN . 50449 1 198 . 1 . 1 48 48 VAL C C 13 175.294 . . . . . . . . 69 V C . 50449 1 199 . 1 . 1 48 48 VAL CA C 13 62.716 . . . . . . . . 69 V CA . 50449 1 200 . 1 . 1 48 48 VAL CB C 13 33.460 . . . . . . . . 69 V CB . 50449 1 201 . 1 . 1 48 48 VAL N N 15 125.757 . . . . . . . . 69 V N . 50449 1 202 . 1 . 1 49 49 LEU H H 1 9.386 . . . . . . . . 70 L HN . 50449 1 203 . 1 . 1 49 49 LEU C C 13 174.706 . . . . . . . . 70 L C . 50449 1 204 . 1 . 1 49 49 LEU CA C 13 53.539 . . . . . . . . 70 L CA . 50449 1 205 . 1 . 1 49 49 LEU CB C 13 47.349 . . . . . . . . 70 L CB . 50449 1 206 . 1 . 1 49 49 LEU N N 15 127.839 . . . . . . . . 70 L N . 50449 1 207 . 1 . 1 50 50 ARG H H 1 9.404 . . . . . . . . 71 R HN . 50449 1 208 . 1 . 1 50 50 ARG C C 13 175.300 . . . . . . . . 71 R C . 50449 1 209 . 1 . 1 50 50 ARG CA C 13 53.846 . . . . . . . . 71 R CA . 50449 1 210 . 1 . 1 50 50 ARG CB C 13 34.271 . . . . . . . . 71 R CB . 50449 1 211 . 1 . 1 50 50 ARG N N 15 119.993 . . . . . . . . 71 R N . 50449 1 212 . 1 . 1 51 51 TYR H H 1 8.348 . . . . . . . . 72 Y HN . 50449 1 213 . 1 . 1 51 51 TYR C C 13 174.394 . . . . . . . . 72 Y C . 50449 1 214 . 1 . 1 51 51 TYR CA C 13 58.714 . . . . . . . . 72 Y CA . 50449 1 215 . 1 . 1 51 51 TYR CB C 13 37.609 . . . . . . . . 72 Y CB . 50449 1 216 . 1 . 1 51 51 TYR N N 15 130.064 . . . . . . . . 72 Y N . 50449 1 217 . 1 . 1 52 52 ASP H H 1 7.996 . . . . . . . . 73 D HN . 50449 1 218 . 1 . 1 52 52 ASP C C 13 175.300 . . . . . . . . 73 D C . 50449 1 219 . 1 . 1 52 52 ASP CA C 13 52.244 . . . . . . . . 73 D CA . 50449 1 220 . 1 . 1 52 52 ASP CB C 13 43.011 . . . . . . . . 73 D CB . 50449 1 221 . 1 . 1 52 52 ASP N N 15 130.588 . . . . . . . . 73 D N . 50449 1 222 . 1 . 1 53 53 GLU H H 1 8.746 . . . . . . . . 74 E HN . 50449 1 223 . 1 . 1 53 53 GLU C C 13 178.177 . . . . . . . . 74 E C . 50449 1 224 . 1 . 1 53 53 GLU CA C 13 58.670 . . . . . . . . 74 E CA . 50449 1 225 . 1 . 1 53 53 GLU CB C 13 29.318 . . . . . . . . 74 E CB . 50449 1 226 . 1 . 1 53 53 GLU N N 15 125.602 . . . . . . . . 74 E N . 50449 1 227 . 1 . 1 54 54 ALA H H 1 7.999 . . . . . . . . 75 A HN . 50449 1 228 . 1 . 1 54 54 ALA C C 13 180.136 . . . . . . . . 75 A C . 50449 1 229 . 1 . 1 54 54 ALA CA C 13 54.684 . . . . . . . . 75 A CA . 50449 1 230 . 1 . 1 54 54 ALA CB C 13 18.178 . . . . . . . . 75 A CB . 50449 1 231 . 1 . 1 54 54 ALA N N 15 122.029 . . . . . . . . 75 A N . 50449 1 232 . 1 . 1 55 55 LYS H H 1 7.737 . . . . . . . . 76 K HN . 50449 1 233 . 1 . 1 55 55 LYS C C 13 175.365 . . . . . . . . 76 K C . 50449 1 234 . 1 . 1 55 55 LYS CA C 13 55.514 . . . . . . . . 76 K CA . 50449 1 235 . 1 . 1 55 55 LYS CB C 13 33.190 . . . . . . . . 76 K CB . 50449 1 236 . 1 . 1 55 55 LYS N N 15 115.645 . . . . . . . . 76 K N . 50449 1 237 . 1 . 1 56 56 ALA H H 1 7.916 . . . . . . . . 77 A HN . 50449 1 238 . 1 . 1 56 56 ALA C C 13 175.924 . . . . . . . . 77 A C . 50449 1 239 . 1 . 1 56 56 ALA CA C 13 52.135 . . . . . . . . 77 A CA . 50449 1 240 . 1 . 1 56 56 ALA CB C 13 16.341 . . . . . . . . 77 A CB . 50449 1 241 . 1 . 1 56 56 ALA N N 15 123.844 . . . . . . . . 77 A N . 50449 1 242 . 1 . 1 57 57 ARG H H 1 6.894 . . . . . . . . 78 R HN . 50449 1 243 . 1 . 1 57 57 ARG C C 13 174.000 . . . . . . . . 78 R C . 50449 1 244 . 1 . 1 57 57 ARG CA C 13 53.798 . . . . . . . . 78 R CA . 50449 1 245 . 1 . 1 57 57 ARG CB C 13 34.368 . . . . . . . . 78 R CB . 50449 1 246 . 1 . 1 57 57 ARG N N 15 113.226 . . . . . . . . 78 R N . 50449 1 247 . 1 . 1 58 58 TRP H H 1 8.818 . . . . . . . . 79 W HN . 50449 1 248 . 1 . 1 58 58 TRP C C 13 175.965 . . . . . . . . 79 W C . 50449 1 249 . 1 . 1 58 58 TRP CA C 13 56.841 . . . . . . . . 79 W CA . 50449 1 250 . 1 . 1 58 58 TRP CB C 13 29.880 . . . . . . . . 79 W CB . 50449 1 251 . 1 . 1 58 58 TRP N N 15 122.613 . . . . . . . . 79 W N . 50449 1 252 . 1 . 1 59 59 LEU H H 1 9.077 . . . . . . . . 80 L HN . 50449 1 253 . 1 . 1 59 59 LEU C C 13 174.735 . . . . . . . . 80 L C . 50449 1 254 . 1 . 1 59 59 LEU CA C 13 51.325 . . . . . . . . 80 L CA . 50449 1 255 . 1 . 1 59 59 LEU CB C 13 43.962 . . . . . . . . 80 L CB . 50449 1 256 . 1 . 1 59 59 LEU N N 15 124.565 . . . . . . . . 80 L N . 50449 1 257 . 1 . 1 63 63 ARG C C 13 176.290 . . . . . . . . 84 R C . 50449 1 258 . 1 . 1 63 63 ARG CA C 13 57.430 . . . . . . . . 84 R CA . 50449 1 259 . 1 . 1 63 63 ARG CB C 13 30.630 . . . . . . . . 84 R CB . 50449 1 260 . 1 . 1 64 64 ASP H H 1 7.891 . . . . . . . . 85 D HN . 50449 1 261 . 1 . 1 64 64 ASP C C 13 176.090 . . . . . . . . 85 D C . 50449 1 262 . 1 . 1 64 64 ASP CA C 13 54.008 . . . . . . . . 85 D CA . 50449 1 263 . 1 . 1 64 64 ASP CB C 13 42.400 . . . . . . . . 85 D CB . 50449 1 264 . 1 . 1 64 64 ASP N N 15 117.750 . . . . . . . . 85 D N . 50449 1 265 . 1 . 1 65 65 SER H H 1 8.054 . . . . . . . . 86 S HN . 50449 1 266 . 1 . 1 65 65 SER C C 13 173.590 . . . . . . . . 86 S C . 50449 1 267 . 1 . 1 65 65 SER CA C 13 58.435 . . . . . . . . 86 S CA . 50449 1 268 . 1 . 1 65 65 SER CB C 13 63.867 . . . . . . . . 86 S CB . 50449 1 269 . 1 . 1 65 65 SER N N 15 116.390 . . . . . . . . 86 S N . 50449 1 270 . 1 . 1 66 66 HIS H H 1 8.348 . . . . . . . . 87 H HN . 50449 1 271 . 1 . 1 66 66 HIS C C 13 172.936 . . . . . . . . 87 H C . 50449 1 272 . 1 . 1 66 66 HIS CA C 13 55.503 . . . . . . . . 87 H CA . 50449 1 273 . 1 . 1 66 66 HIS CB C 13 30.900 . . . . . . . . 87 H CB . 50449 1 274 . 1 . 1 66 66 HIS N N 15 122.440 . . . . . . . . 87 H N . 50449 1 275 . 1 . 1 67 67 ARG H H 1 7.739 . . . . . . . . 88 R HN . 50449 1 276 . 1 . 1 67 67 ARG C C 13 175.882 . . . . . . . . 88 R C . 50449 1 277 . 1 . 1 67 67 ARG CA C 13 54.510 . . . . . . . . 88 R CA . 50449 1 278 . 1 . 1 67 67 ARG CB C 13 30.160 . . . . . . . . 88 R CB . 50449 1 279 . 1 . 1 67 67 ARG N N 15 126.102 . . . . . . . . 88 R N . 50449 1 280 . 1 . 1 68 68 LEU H H 1 8.016 . . . . . . . . 89 L HN . 50449 1 281 . 1 . 1 68 68 LEU C C 13 174.417 . . . . . . . . 89 L C . 50449 1 282 . 1 . 1 68 68 LEU CA C 13 52.693 . . . . . . . . 89 L CA . 50449 1 283 . 1 . 1 68 68 LEU CB C 13 40.434 . . . . . . . . 89 L CB . 50449 1 284 . 1 . 1 68 68 LEU N N 15 123.803 . . . . . . . . 89 L N . 50449 1 285 . 1 . 1 69 69 PRO C C 13 177.590 . . . . . . . . 90 P C . 50449 1 286 . 1 . 1 69 69 PRO CA C 13 62.170 . . . . . . . . 90 P CA . 50449 1 287 . 1 . 1 69 69 PRO CB C 13 31.290 . . . . . . . . 90 P CB . 50449 1 288 . 1 . 1 70 70 GLU H H 1 8.700 . . . . . . . . 91 E HN . 50449 1 289 . 1 . 1 70 70 GLU C C 13 175.847 . . . . . . . . 91 E C . 50449 1 290 . 1 . 1 70 70 GLU CA C 13 58.621 . . . . . . . . 91 E CA . 50449 1 291 . 1 . 1 70 70 GLU CB C 13 29.189 . . . . . . . . 91 E CB . 50449 1 292 . 1 . 1 70 70 GLU N N 15 119.991 . . . . . . . . 91 E N . 50449 1 293 . 1 . 1 71 71 TRP H H 1 6.377 . . . . . . . . 92 W HN . 50449 1 294 . 1 . 1 71 71 TRP C C 13 175.147 . . . . . . . . 92 W C . 50449 1 295 . 1 . 1 71 71 TRP CA C 13 53.668 . . . . . . . . 92 W CA . 50449 1 296 . 1 . 1 71 71 TRP CB C 13 29.019 . . . . . . . . 92 W CB . 50449 1 297 . 1 . 1 71 71 TRP N N 15 112.067 . . . . . . . . 92 W N . 50449 1 298 . 1 . 1 72 72 ALA H H 1 7.571 . . . . . . . . 93 A HN . 50449 1 299 . 1 . 1 72 72 ALA C C 13 175.835 . . . . . . . . 93 A C . 50449 1 300 . 1 . 1 72 72 ALA CA C 13 50.140 . . . . . . . . 93 A CA . 50449 1 301 . 1 . 1 72 72 ALA CB C 13 21.468 . . . . . . . . 93 A CB . 50449 1 302 . 1 . 1 72 72 ALA N N 15 125.357 . . . . . . . . 93 A N . 50449 1 303 . 1 . 1 73 73 GLU H H 1 8.994 . . . . . . . . 94 E HN . 50449 1 304 . 1 . 1 73 73 GLU C C 13 174.047 . . . . . . . . 94 E C . 50449 1 305 . 1 . 1 73 73 GLU CA C 13 54.915 . . . . . . . . 94 E CA . 50449 1 306 . 1 . 1 73 73 GLU CB C 13 33.899 . . . . . . . . 94 E CB . 50449 1 307 . 1 . 1 73 73 GLU N N 15 117.130 . . . . . . . . 94 E N . 50449 1 308 . 1 . 1 74 74 LEU H H 1 9.002 . . . . . . . . 95 L HN . 50449 1 309 . 1 . 1 74 74 LEU C C 13 176.494 . . . . . . . . 95 L C . 50449 1 310 . 1 . 1 74 74 LEU CA C 13 53.943 . . . . . . . . 95 L CA . 50449 1 311 . 1 . 1 74 74 LEU CB C 13 44.776 . . . . . . . . 95 L CB . 50449 1 312 . 1 . 1 74 74 LEU N N 15 128.727 . . . . . . . . 95 L N . 50449 1 313 . 1 . 1 75 75 THR H H 1 9.097 . . . . . . . . 96 T HN . 50449 1 314 . 1 . 1 75 75 THR C C 13 173.270 . . . . . . . . 96 T C . 50449 1 315 . 1 . 1 75 75 THR CA C 13 60.677 . . . . . . . . 96 T CA . 50449 1 316 . 1 . 1 75 75 THR CB C 13 71.950 . . . . . . . . 96 T CB . 50449 1 317 . 1 . 1 75 75 THR N N 15 116.632 . . . . . . . . 96 T N . 50449 1 318 . 1 . 1 76 76 PHE H H 1 8.685 . . . . . . . . 97 F HN . 50449 1 319 . 1 . 1 76 76 PHE C C 13 173.490 . . . . . . . . 97 F C . 50449 1 320 . 1 . 1 76 76 PHE CA C 13 56.663 . . . . . . . . 97 F CA . 50449 1 321 . 1 . 1 76 76 PHE CB C 13 42.752 . . . . . . . . 97 F CB . 50449 1 322 . 1 . 1 76 76 PHE N N 15 121.368 . . . . . . . . 97 F N . 50449 1 323 . 1 . 1 77 77 GLU H H 1 8.568 . . . . . . . . 98 E HN . 50449 1 324 . 1 . 1 77 77 GLU C C 13 174.590 . . . . . . . . 98 E C . 50449 1 325 . 1 . 1 77 77 GLU CA C 13 55.050 . . . . . . . . 98 E CA . 50449 1 326 . 1 . 1 77 77 GLU CB C 13 33.020 . . . . . . . . 98 E CB . 50449 1 327 . 1 . 1 77 77 GLU N N 15 123.576 . . . . . . . . 98 E N . 50449 1 328 . 1 . 1 78 78 LEU H H 1 8.435 . . . . . . . . 99 L HN . 50449 1 329 . 1 . 1 78 78 LEU C C 13 176.836 . . . . . . . . 99 L C . 50449 1 330 . 1 . 1 78 78 LEU CA C 13 53.899 . . . . . . . . 99 L CA . 50449 1 331 . 1 . 1 78 78 LEU CB C 13 43.234 . . . . . . . . 99 L CB . 50449 1 332 . 1 . 1 78 78 LEU N N 15 123.891 . . . . . . . . 99 L N . 50449 1 333 . 1 . 1 79 79 ASP H H 1 8.279 . . . . . . . . 100 D HN . 50449 1 334 . 1 . 1 79 79 ASP C C 13 176.041 . . . . . . . . 100 D C . 50449 1 335 . 1 . 1 79 79 ASP CA C 13 53.860 . . . . . . . . 100 D CA . 50449 1 336 . 1 . 1 79 79 ASP CB C 13 41.745 . . . . . . . . 100 D CB . 50449 1 337 . 1 . 1 79 79 ASP N N 15 124.308 . . . . . . . . 100 D N . 50449 1 338 . 1 . 1 80 80 GLY H H 1 8.169 . . . . . . . . 101 G HN . 50449 1 339 . 1 . 1 80 80 GLY C C 13 173.753 . . . . . . . . 101 G C . 50449 1 340 . 1 . 1 80 80 GLY CA C 13 44.815 . . . . . . . . 101 G CA . 50449 1 341 . 1 . 1 80 80 GLY N N 15 107.294 . . . . . . . . 101 G N . 50449 1 342 . 1 . 1 81 81 GLN H H 1 8.138 . . . . . . . . 102 Q HN . 50449 1 343 . 1 . 1 81 81 GLN C C 13 174.176 . . . . . . . . 102 Q C . 50449 1 344 . 1 . 1 81 81 GLN CA C 13 53.175 . . . . . . . . 102 Q CA . 50449 1 345 . 1 . 1 81 81 GLN CB C 13 29.002 . . . . . . . . 102 Q CB . 50449 1 346 . 1 . 1 81 81 GLN N N 15 120.674 . . . . . . . . 102 Q N . 50449 1 347 . 1 . 1 82 82 PRO C C 13 176.890 . . . . . . . . 103 P C . 50449 1 348 . 1 . 1 82 82 PRO CA C 13 63.070 . . . . . . . . 103 P CA . 50449 1 349 . 1 . 1 82 82 PRO CB C 13 31.860 . . . . . . . . 103 P CB . 50449 1 350 . 1 . 1 83 83 LEU H H 1 8.216 . . . . . . . . 104 L HN . 50449 1 351 . 1 . 1 83 83 LEU C C 13 176.719 . . . . . . . . 104 L C . 50449 1 352 . 1 . 1 83 83 LEU CA C 13 54.773 . . . . . . . . 104 L CA . 50449 1 353 . 1 . 1 83 83 LEU CB C 13 42.975 . . . . . . . . 104 L CB . 50449 1 354 . 1 . 1 83 83 LEU N N 15 123.772 . . . . . . . . 104 L N . 50449 1 355 . 1 . 1 84 84 VAL H H 1 8.073 . . . . . . . . 105 V HN . 50449 1 356 . 1 . 1 84 84 VAL C C 13 175.806 . . . . . . . . 105 V C . 50449 1 357 . 1 . 1 84 84 VAL CA C 13 61.474 . . . . . . . . 105 V CA . 50449 1 358 . 1 . 1 84 84 VAL CB C 13 33.065 . . . . . . . . 105 V CB . 50449 1 359 . 1 . 1 84 84 VAL N N 15 121.097 . . . . . . . . 105 V N . 50449 1 360 . 1 . 1 85 85 LEU H H 1 8.299 . . . . . . . . 106 L HN . 50449 1 361 . 1 . 1 85 85 LEU C C 13 177.059 . . . . . . . . 106 L C . 50449 1 362 . 1 . 1 85 85 LEU CA C 13 54.478 . . . . . . . . 106 L CA . 50449 1 363 . 1 . 1 85 85 LEU CB C 13 42.299 . . . . . . . . 106 L CB . 50449 1 364 . 1 . 1 85 85 LEU N N 15 125.909 . . . . . . . . 106 L N . 50449 1 365 . 1 . 1 86 86 ALA H H 1 8.376 . . . . . . . . 107 A HN . 50449 1 366 . 1 . 1 86 86 ALA C C 13 178.470 . . . . . . . . 107 A C . 50449 1 367 . 1 . 1 86 86 ALA CA C 13 52.445 . . . . . . . . 107 A CA . 50449 1 368 . 1 . 1 86 86 ALA CB C 13 19.241 . . . . . . . . 107 A CB . 50449 1 369 . 1 . 1 86 86 ALA N N 15 125.722 . . . . . . . . 107 A N . 50449 1 370 . 1 . 1 87 87 GLY H H 1 8.407 . . . . . . . . 108 G HN . 50449 1 371 . 1 . 1 87 87 GLY C C 13 174.835 . . . . . . . . 108 G C . 50449 1 372 . 1 . 1 87 87 GLY CA C 13 45.074 . . . . . . . . 108 G CA . 50449 1 373 . 1 . 1 87 87 GLY N N 15 108.006 . . . . . . . . 108 G N . 50449 1 374 . 1 . 1 96 96 LYS C C 13 177.390 . . . . . . . . 117 K C . 50449 1 375 . 1 . 1 96 96 LYS CA C 13 56.340 . . . . . . . . 117 K CA . 50449 1 376 . 1 . 1 96 96 LYS CB C 13 33.000 . . . . . . . . 117 K CB . 50449 1 377 . 1 . 1 97 97 GLY H H 1 8.460 . . . . . . . . 118 G HN . 50449 1 378 . 1 . 1 97 97 GLY C C 13 174.788 . . . . . . . . 118 G C . 50449 1 379 . 1 . 1 97 97 GLY CA C 13 45.150 . . . . . . . . 118 G CA . 50449 1 380 . 1 . 1 97 97 GLY N N 15 110.254 . . . . . . . . 118 G N . 50449 1 381 . 1 . 1 98 98 THR H H 1 8.092 . . . . . . . . 119 T HN . 50449 1 382 . 1 . 1 98 98 THR C C 13 174.470 . . . . . . . . 119 T C . 50449 1 383 . 1 . 1 98 98 THR CA C 13 62.004 . . . . . . . . 119 T CA . 50449 1 384 . 1 . 1 98 98 THR CB C 13 69.621 . . . . . . . . 119 T CB . 50449 1 385 . 1 . 1 98 98 THR N N 15 112.609 . . . . . . . . 119 T N . 50449 1 386 . 1 . 1 99 99 ASP H H 1 8.495 . . . . . . . . 120 D HN . 50449 1 387 . 1 . 1 99 99 ASP C C 13 175.306 . . . . . . . . 120 D C . 50449 1 388 . 1 . 1 99 99 ASP CA C 13 53.879 . . . . . . . . 120 D CA . 50449 1 389 . 1 . 1 99 99 ASP CB C 13 40.745 . . . . . . . . 120 D CB . 50449 1 390 . 1 . 1 99 99 ASP N N 15 121.520 . . . . . . . . 120 D N . 50449 1 391 . 1 . 1 100 100 GLN H H 1 7.672 . . . . . . . . 121 Q HN . 50449 1 392 . 1 . 1 100 100 GLN C C 13 173.706 . . . . . . . . 121 Q C . 50449 1 393 . 1 . 1 100 100 GLN CA C 13 52.924 . . . . . . . . 121 Q CA . 50449 1 394 . 1 . 1 100 100 GLN CB C 13 29.189 . . . . . . . . 121 Q CB . 50449 1 395 . 1 . 1 100 100 GLN N N 15 118.437 . . . . . . . . 121 Q N . 50449 1 396 . 1 . 1 101 101 PRO C C 13 175.290 . . . . . . . . 122 P C . 50449 1 397 . 1 . 1 101 101 PRO CA C 13 62.090 . . . . . . . . 122 P CA . 50449 1 398 . 1 . 1 101 101 PRO CB C 13 31.160 . . . . . . . . 122 P CB . 50449 1 399 . 1 . 1 101 101 PRO N N 15 0.140 . . . . . . . . 122 P N . 50449 1 400 . 1 . 1 102 102 GLN H H 1 8.229 . . . . . . . . 123 Q HN . 50449 1 401 . 1 . 1 102 102 GLN C C 13 174.706 . . . . . . . . 123 Q C . 50449 1 402 . 1 . 1 102 102 GLN CA C 13 57.553 . . . . . . . . 123 Q CA . 50449 1 403 . 1 . 1 102 102 GLN CB C 13 28.913 . . . . . . . . 123 Q CB . 50449 1 404 . 1 . 1 102 102 GLN N N 15 118.411 . . . . . . . . 123 Q N . 50449 1 405 . 1 . 1 103 103 LEU H H 1 7.155 . . . . . . . . 124 L HN . 50449 1 406 . 1 . 1 103 103 LEU C C 13 174.590 . . . . . . . . 124 L C . 50449 1 407 . 1 . 1 103 103 LEU CA C 13 53.575 . . . . . . . . 124 L CA . 50449 1 408 . 1 . 1 103 103 LEU CB C 13 44.229 . . . . . . . . 124 L CB . 50449 1 409 . 1 . 1 103 103 LEU N N 15 118.703 . . . . . . . . 124 L N . 50449 1 410 . 1 . 1 104 104 LEU H H 1 8.837 . . . . . . . . 125 L HN . 50449 1 411 . 1 . 1 104 104 LEU C C 13 175.006 . . . . . . . . 125 L C . 50449 1 412 . 1 . 1 104 104 LEU CA C 13 54.785 . . . . . . . . 125 L CA . 50449 1 413 . 1 . 1 104 104 LEU CB C 13 43.580 . . . . . . . . 125 L CB . 50449 1 414 . 1 . 1 104 104 LEU N N 15 126.375 . . . . . . . . 125 L N . 50449 1 415 . 1 . 1 105 105 ILE H H 1 8.736 . . . . . . . . 126 I HN . 50449 1 416 . 1 . 1 105 105 ILE C C 13 174.100 . . . . . . . . 126 I C . 50449 1 417 . 1 . 1 105 105 ILE CA C 13 61.255 . . . . . . . . 126 I CA . 50449 1 418 . 1 . 1 105 105 ILE CB C 13 39.835 . . . . . . . . 126 I CB . 50449 1 419 . 1 . 1 105 105 ILE N N 15 123.703 . . . . . . . . 126 I N . 50449 1 420 . 1 . 1 106 106 LEU H H 1 8.106 . . . . . . . . 127 L HN . 50449 1 421 . 1 . 1 106 106 LEU C C 13 180.090 . . . . . . . . 127 L C . 50449 1 422 . 1 . 1 106 106 LEU CA C 13 54.540 . . . . . . . . 127 L CA . 50449 1 423 . 1 . 1 106 106 LEU CB C 13 43.610 . . . . . . . . 127 L CB . 50449 1 424 . 1 . 1 106 106 LEU N N 15 121.840 . . . . . . . . 127 L N . 50449 1 425 . 1 . 1 107 107 SER H H 1 9.651 . . . . . . . . 128 S HN . 50449 1 426 . 1 . 1 107 107 SER C C 13 174.890 . . . . . . . . 128 S C . 50449 1 427 . 1 . 1 107 107 SER CA C 13 60.612 . . . . . . . . 128 S CA . 50449 1 428 . 1 . 1 107 107 SER CB C 13 62.695 . . . . . . . . 128 S CB . 50449 1 429 . 1 . 1 107 107 SER N N 15 118.015 . . . . . . . . 128 S N . 50449 1 430 . 1 . 1 108 108 SER H H 1 7.292 . . . . . . . . 129 S HN . 50449 1 431 . 1 . 1 108 108 SER C C 13 176.718 . . . . . . . . 129 S C . 50449 1 432 . 1 . 1 108 108 SER CA C 13 57.488 . . . . . . . . 129 S CA . 50449 1 433 . 1 . 1 108 108 SER CB C 13 64.183 . . . . . . . . 129 S CB . 50449 1 434 . 1 . 1 108 108 SER N N 15 112.537 . . . . . . . . 129 S N . 50449 1 435 . 1 . 1 109 109 GLY H H 1 8.541 . . . . . . . . 130 G HN . 50449 1 436 . 1 . 1 109 109 GLY C C 13 173.282 . . . . . . . . 130 G C . 50449 1 437 . 1 . 1 109 109 GLY CA C 13 45.017 . . . . . . . . 130 G CA . 50449 1 438 . 1 . 1 109 109 GLY N N 15 112.599 . . . . . . . . 130 G N . 50449 1 439 . 1 . 1 110 110 GLU H H 1 7.233 . . . . . . . . 131 E HN . 50449 1 440 . 1 . 1 110 110 GLU C C 13 174.211 . . . . . . . . 131 E C . 50449 1 441 . 1 . 1 110 110 GLU CA C 13 55.696 . . . . . . . . 131 E CA . 50449 1 442 . 1 . 1 110 110 GLU CB C 13 31.774 . . . . . . . . 131 E CB . 50449 1 443 . 1 . 1 110 110 GLU N N 15 119.092 . . . . . . . . 131 E N . 50449 1 444 . 1 . 1 113 113 PRO C C 13 177.590 . . . . . . . . 134 P C . 50449 1 445 . 1 . 1 113 113 PRO CA C 13 62.670 . . . . . . . . 134 P CA . 50449 1 446 . 1 . 1 113 113 PRO CB C 13 31.260 . . . . . . . . 134 P CB . 50449 1 447 . 1 . 1 114 114 PHE H H 1 8.103 . . . . . . . . 135 F HN . 50449 1 448 . 1 . 1 114 114 PHE C C 13 173.641 . . . . . . . . 135 F C . 50449 1 449 . 1 . 1 114 114 PHE CA C 13 56.388 . . . . . . . . 135 F CA . 50449 1 450 . 1 . 1 114 114 PHE CB C 13 42.688 . . . . . . . . 135 F CB . 50449 1 451 . 1 . 1 114 114 PHE N N 15 118.303 . . . . . . . . 135 F N . 50449 1 452 . 1 . 1 115 115 ARG H H 1 8.556 . . . . . . . . 136 R HN . 50449 1 453 . 1 . 1 115 115 ARG C C 13 174.553 . . . . . . . . 136 R C . 50449 1 454 . 1 . 1 115 115 ARG CA C 13 56.330 . . . . . . . . 136 R CA . 50449 1 455 . 1 . 1 115 115 ARG CB C 13 33.300 . . . . . . . . 136 R CB . 50449 1 456 . 1 . 1 115 115 ARG N N 15 119.244 . . . . . . . . 136 R N . 50449 1 457 . 1 . 1 116 116 LEU H H 1 9.577 . . . . . . . . 137 L HN . 50449 1 458 . 1 . 1 116 116 LEU C C 13 174.690 . . . . . . . . 137 L C . 50449 1 459 . 1 . 1 116 116 LEU CA C 13 53.761 . . . . . . . . 137 L CA . 50449 1 460 . 1 . 1 116 116 LEU CB C 13 46.188 . . . . . . . . 137 L CB . 50449 1 461 . 1 . 1 116 116 LEU N N 15 126.876 . . . . . . . . 137 L N . 50449 1 462 . 1 . 1 117 117 ARG H H 1 9.202 . . . . . . . . 138 R HN . 50449 1 463 . 1 . 1 117 117 ARG C C 13 174.341 . . . . . . . . 138 R C . 50449 1 464 . 1 . 1 117 117 ARG CA C 13 54.611 . . . . . . . . 138 R CA . 50449 1 465 . 1 . 1 117 117 ARG CB C 13 33.304 . . . . . . . . 138 R CB . 50449 1 466 . 1 . 1 117 117 ARG N N 15 125.869 . . . . . . . . 138 R N . 50449 1 467 . 1 . 1 118 118 LEU H H 1 8.978 . . . . . . . . 139 L HN . 50449 1 468 . 1 . 1 118 118 LEU C C 13 174.590 . . . . . . . . 139 L C . 50449 1 469 . 1 . 1 118 118 LEU CA C 13 53.628 . . . . . . . . 139 L CA . 50449 1 470 . 1 . 1 118 118 LEU CB C 13 44.865 . . . . . . . . 139 L CB . 50449 1 471 . 1 . 1 118 118 LEU N N 15 128.137 . . . . . . . . 139 L N . 50449 1 472 . 1 . 1 119 119 ALA H H 1 8.934 . . . . . . . . 140 A HN . 50449 1 473 . 1 . 1 119 119 ALA C C 13 177.577 . . . . . . . . 140 A C . 50449 1 474 . 1 . 1 119 119 ALA CA C 13 50.399 . . . . . . . . 140 A CA . 50449 1 475 . 1 . 1 119 119 ALA CB C 13 24.041 . . . . . . . . 140 A CB . 50449 1 476 . 1 . 1 119 119 ALA N N 15 125.679 . . . . . . . . 140 A N . 50449 1 477 . 1 . 1 120 120 GLU H H 1 8.538 . . . . . . . . 141 E HN . 50449 1 478 . 1 . 1 120 120 GLU C C 13 177.118 . . . . . . . . 141 E C . 50449 1 479 . 1 . 1 120 120 GLU CA C 13 55.886 . . . . . . . . 141 E CA . 50449 1 480 . 1 . 1 120 120 GLU CB C 13 31.244 . . . . . . . . 141 E CB . 50449 1 481 . 1 . 1 120 120 GLU N N 15 119.912 . . . . . . . . 141 E N . 50449 1 482 . 1 . 1 121 121 ARG H H 1 8.897 . . . . . . . . 142 R HN . 50449 1 483 . 1 . 1 121 121 ARG C C 13 177.190 . . . . . . . . 142 R C . 50449 1 484 . 1 . 1 121 121 ARG CA C 13 57.262 . . . . . . . . 142 R CA . 50449 1 485 . 1 . 1 121 121 ARG CB C 13 30.895 . . . . . . . . 142 R CB . 50449 1 486 . 1 . 1 121 121 ARG N N 15 123.627 . . . . . . . . 142 R N . 50449 1 487 . 1 . 1 122 122 GLY H H 1 8.319 . . . . . . . . 143 G HN . 50449 1 488 . 1 . 1 122 122 GLY C C 13 172.999 . . . . . . . . 143 G C . 50449 1 489 . 1 . 1 122 122 GLY CA C 13 44.208 . . . . . . . . 143 G CA . 50449 1 490 . 1 . 1 122 122 GLY N N 15 109.920 . . . . . . . . 143 G N . 50449 1 491 . 1 . 1 123 123 PRO C C 13 177.990 . . . . . . . . 144 P C . 50449 1 492 . 1 . 1 123 123 PRO CA C 13 64.240 . . . . . . . . 144 P CA . 50449 1 493 . 1 . 1 123 123 PRO CB C 13 31.780 . . . . . . . . 144 P CB . 50449 1 494 . 1 . 1 124 124 GLU H H 1 8.585 . . . . . . . . 145 E HN . 50449 1 495 . 1 . 1 124 124 GLU C C 13 176.859 . . . . . . . . 145 E C . 50449 1 496 . 1 . 1 124 124 GLU CA C 13 55.756 . . . . . . . . 145 E CA . 50449 1 497 . 1 . 1 124 124 GLU CB C 13 28.687 . . . . . . . . 145 E CB . 50449 1 498 . 1 . 1 124 124 GLU N N 15 117.409 . . . . . . . . 145 E N . 50449 1 499 . 1 . 1 125 125 GLY H H 1 7.610 . . . . . . . . 146 G HN . 50449 1 500 . 1 . 1 125 125 GLY C C 13 174.047 . . . . . . . . 146 G C . 50449 1 501 . 1 . 1 125 125 GLY CA C 13 45.705 . . . . . . . . 146 G CA . 50449 1 502 . 1 . 1 125 125 GLY N N 15 107.504 . . . . . . . . 146 G N . 50449 1 503 . 1 . 1 126 126 ARG H H 1 8.995 . . . . . . . . 147 R HN . 50449 1 504 . 1 . 1 126 126 ARG C C 13 174.765 . . . . . . . . 147 R C . 50449 1 505 . 1 . 1 126 126 ARG CA C 13 56.723 . . . . . . . . 147 R CA . 50449 1 506 . 1 . 1 126 126 ARG CB C 13 31.151 . . . . . . . . 147 R CB . 50449 1 507 . 1 . 1 126 126 ARG N N 15 125.151 . . . . . . . . 147 R N . 50449 1 508 . 1 . 1 127 127 ALA H H 1 8.383 . . . . . . . . 148 A HN . 50449 1 509 . 1 . 1 127 127 ALA C C 13 175.735 . . . . . . . . 148 A C . 50449 1 510 . 1 . 1 127 127 ALA CA C 13 51.312 . . . . . . . . 148 A CA . 50449 1 511 . 1 . 1 127 127 ALA CB C 13 23.012 . . . . . . . . 148 A CB . 50449 1 512 . 1 . 1 127 127 ALA N N 15 122.427 . . . . . . . . 148 A N . 50449 1 513 . 1 . 1 128 128 LEU H H 1 9.196 . . . . . . . . 149 L HN . 50449 1 514 . 1 . 1 128 128 LEU C C 13 175.590 . . . . . . . . 149 L C . 50449 1 515 . 1 . 1 128 128 LEU CA C 13 53.219 . . . . . . . . 149 L CA . 50449 1 516 . 1 . 1 128 128 LEU CB C 13 45.443 . . . . . . . . 149 L CB . 50449 1 517 . 1 . 1 128 128 LEU N N 15 122.638 . . . . . . . . 149 L N . 50449 1 518 . 1 . 1 129 129 SER H H 1 9.247 . . . . . . . . 150 S HN . 50449 1 519 . 1 . 1 129 129 SER C C 13 173.658 . . . . . . . . 150 S C . 50449 1 520 . 1 . 1 129 129 SER CA C 13 56.019 . . . . . . . . 150 S CA . 50449 1 521 . 1 . 1 129 129 SER CB C 13 66.121 . . . . . . . . 150 S CB . 50449 1 522 . 1 . 1 129 129 SER N N 15 115.213 . . . . . . . . 150 S N . 50449 1 523 . 1 . 1 130 130 LEU H H 1 8.997 . . . . . . . . 151 L HN . 50449 1 524 . 1 . 1 130 130 LEU C C 13 175.718 . . . . . . . . 151 L C . 50449 1 525 . 1 . 1 130 130 LEU CA C 13 54.494 . . . . . . . . 151 L CA . 50449 1 526 . 1 . 1 130 130 LEU CB C 13 45.957 . . . . . . . . 151 L CB . 50449 1 527 . 1 . 1 130 130 LEU N N 15 123.881 . . . . . . . . 151 L N . 50449 1 528 . 1 . 1 131 131 SER H H 1 8.377 . . . . . . . . 152 S HN . 50449 1 529 . 1 . 1 131 131 SER C C 13 173.329 . . . . . . . . 152 S C . 50449 1 530 . 1 . 1 131 131 SER CA C 13 56.695 . . . . . . . . 152 S CA . 50449 1 531 . 1 . 1 131 131 SER CB C 13 66.368 . . . . . . . . 152 S CB . 50449 1 532 . 1 . 1 131 131 SER N N 15 114.547 . . . . . . . . 152 S N . 50449 1 533 . 1 . 1 140 140 VAL H H 1 8.560 . . . . . . . . 161 V HN . 50449 1 534 . 1 . 1 140 140 VAL C C 13 176.160 . . . . . . . . 161 V C . 50449 1 535 . 1 . 1 140 140 VAL CA C 13 62.900 . . . . . . . . 161 V CA . 50449 1 536 . 1 . 1 140 140 VAL CB C 13 32.221 . . . . . . . . 161 V CB . 50449 1 537 . 1 . 1 140 140 VAL N N 15 123.588 . . . . . . . . 161 V N . 50449 1 538 . 1 . 1 141 141 GLU H H 1 8.860 . . . . . . . . 162 E HN . 50449 1 539 . 1 . 1 141 141 GLU C C 13 175.471 . . . . . . . . 162 E C . 50449 1 540 . 1 . 1 141 141 GLU CA C 13 54.546 . . . . . . . . 162 E CA . 50449 1 541 . 1 . 1 141 141 GLU CB C 13 32.910 . . . . . . . . 162 E CB . 50449 1 542 . 1 . 1 141 141 GLU N N 15 126.991 . . . . . . . . 162 E N . 50449 1 543 . 1 . 1 142 142 VAL H H 1 8.528 . . . . . . . . 163 V HN . 50449 1 544 . 1 . 1 142 142 VAL C C 13 176.141 . . . . . . . . 163 V C . 50449 1 545 . 1 . 1 142 142 VAL CA C 13 63.267 . . . . . . . . 163 V CA . 50449 1 546 . 1 . 1 142 142 VAL CB C 13 32.151 . . . . . . . . 163 V CB . 50449 1 547 . 1 . 1 142 142 VAL N N 15 122.475 . . . . . . . . 163 V N . 50449 1 548 . 1 . 1 143 143 ALA H H 1 8.398 . . . . . . . . 164 A HN . 50449 1 549 . 1 . 1 143 143 ALA C C 13 177.430 . . . . . . . . 164 A C . 50449 1 550 . 1 . 1 143 143 ALA CA C 13 52.062 . . . . . . . . 164 A CA . 50449 1 551 . 1 . 1 143 143 ALA CB C 13 19.513 . . . . . . . . 164 A CB . 50449 1 552 . 1 . 1 143 143 ALA N N 15 130.597 . . . . . . . . 164 A N . 50449 1 553 . 1 . 1 144 144 ARG H H 1 8.319 . . . . . . . . 165 R HN . 50449 1 554 . 1 . 1 144 144 ARG C C 13 175.347 . . . . . . . . 165 R C . 50449 1 555 . 1 . 1 144 144 ARG CA C 13 56.100 . . . . . . . . 165 R CA . 50449 1 556 . 1 . 1 144 144 ARG CB C 13 31.380 . . . . . . . . 165 R CB . 50449 1 557 . 1 . 1 144 144 ARG N N 15 121.549 . . . . . . . . 165 R N . 50449 1 558 . 1 . 1 145 145 ARG H H 1 8.034 . . . . . . . . 166 R HN . 50449 1 559 . 1 . 1 145 145 ARG C C 13 181.025 . . . . . . . . 166 R C . 50449 1 560 . 1 . 1 145 145 ARG CA C 13 57.480 . . . . . . . . 166 R CA . 50449 1 561 . 1 . 1 145 145 ARG CB C 13 31.234 . . . . . . . . 166 R CB . 50449 1 562 . 1 . 1 145 145 ARG N N 15 128.046 . . . . . . . . 166 R N . 50449 1 stop_ save_ save_chem_shift_perturbation_1 _Chem_shift_perturbation_list.Sf_category chem_shift_perturbation _Chem_shift_perturbation_list.Sf_framecode chem_shift_perturbation_1 _Chem_shift_perturbation_list.Entry_ID 50449 _Chem_shift_perturbation_list.ID 1 _Chem_shift_perturbation_list.Name 'XcpH Chemical shift perturbation' _Chem_shift_perturbation_list.Type 'macromolecular binding' _Chem_shift_perturbation_list.Entity_assembly_ID . _Chem_shift_perturbation_list.Titrated_entity_assembly_name . _Chem_shift_perturbation_list.Sample_condition_list_ID 2 _Chem_shift_perturbation_list.Sample_condition_list_label $sample_conditions_2 _Chem_shift_perturbation_list.Chem_shift_ref_set_ID 1 _Chem_shift_perturbation_list.Chem_shift_ref_set_label $chem_shift_reference_1 _Chem_shift_perturbation_list.Details ; XcpH was mixed with increasing concentrations of XcpJ soluble domain and a 2D 1H-15N HSQC spectrum was collected for each sample. Chemical shift perturbation is reported for the change in signal from the sample without XcpJ and the sample with most XcpJ (80 uM). ; _Chem_shift_perturbation_list.Text_data_format . _Chem_shift_perturbation_list.Text_data . loop_ _Chem_shift_perturbation_experiment.Experiment_ID _Chem_shift_perturbation_experiment.Experiment_name _Chem_shift_perturbation_experiment.Sample_ID _Chem_shift_perturbation_experiment.Sample_label _Chem_shift_perturbation_experiment.Sample_state _Chem_shift_perturbation_experiment.Entry_ID _Chem_shift_perturbation_experiment.Chem_shift_perturbation_list_ID 1 '2D 1H-15N HSQC' . . . 50449 1 15 '2D 1H-15N HSQC' . . . 50449 1 16 '2D 1H-15N HSQC' . . . 50449 1 17 '2D 1H-15N HSQC' . . . 50449 1 stop_ loop_ _Chem_shift_perturbation_software.Software_ID _Chem_shift_perturbation_software.Software_label _Chem_shift_perturbation_software.Method_ID _Chem_shift_perturbation_software.Method_label _Chem_shift_perturbation_software.Entry_ID _Chem_shift_perturbation_software.Chem_shift_perturbation_list_ID 3 $software_3 . . 50449 1 stop_ loop_ _Chem_shift_perturbation.ID _Chem_shift_perturbation.Assembly_atom_ID _Chem_shift_perturbation.Entity_assembly_ID _Chem_shift_perturbation.Entity_ID _Chem_shift_perturbation.Comp_index_ID _Chem_shift_perturbation.Seq_ID _Chem_shift_perturbation.Comp_ID _Chem_shift_perturbation.Atom_ID _Chem_shift_perturbation.Atom_type _Chem_shift_perturbation.Atom_isotope_number _Chem_shift_perturbation.Titration_value _Chem_shift_perturbation.Titration_value_err _Chem_shift_perturbation.Chem_shift_val _Chem_shift_perturbation.Chem_shift_val_err _Chem_shift_perturbation.Difference_chem_shift_val _Chem_shift_perturbation.Difference_chem_shift_val_err _Chem_shift_perturbation.Resonance_ID _Chem_shift_perturbation.Auth_entity_assembly_ID _Chem_shift_perturbation.Auth_seq_ID _Chem_shift_perturbation.Auth_comp_ID _Chem_shift_perturbation.Auth_atom_ID _Chem_shift_perturbation.Entry_ID _Chem_shift_perturbation.Chem_shift_perturbation_list_ID 1 . 1 1 8 8 THR H H 1 . . . . 0.036636412 . . . 29 THR . 50449 1 2 . 1 1 12 12 LEU H H 1 . . . . 0.081231624 . . . 33 LEU . 50449 1 3 . 1 1 13 13 ASP H H 1 . . . . 0.013798188 . . . 34 ASP . 50449 1 4 . 1 1 14 14 SER H H 1 . . . . 0.047878248 . . . 35 SER . 50449 1 5 . 1 1 16 16 ALA H H 1 . . . . 0.027656645 . . . 37 ALA . 50449 1 6 . 1 1 19 19 LEU H H 1 . . . . 0.049228616 . . . 40 LEU . 50449 1 7 . 1 1 20 20 ALA H H 1 . . . . 0.080941378 . . . 41 ALA . 50449 1 8 . 1 1 21 21 GLY H H 1 . . . . 0.174553258 . . . 42 GLY . 50449 1 9 . 1 1 25 25 VAL H H 1 . . . . 0.025595052 . . . 46 VAL . 50449 1 10 . 1 1 27 27 THR H H 1 . . . . 0.086057403 . . . 48 THR . 50449 1 11 . 1 1 30 30 ALA H H 1 . . . . 0.114406323 . . . 51 ALA . 50449 1 12 . 1 1 34 34 ASN H H 1 . . . . 0.111257839 . . . 55 ASN . 50449 1 13 . 1 1 38 38 GLY H H 1 . . . . 0.108606891 . . . 59 GLY . 50449 1 14 . 1 1 39 39 LEU H H 1 . . . . 0.036584377 . . . 60 LEU . 50449 1 15 . 1 1 40 40 ARG H H 1 . . . . 0.014713599 . . . 61 ARG . 50449 1 16 . 1 1 42 42 GLU H H 1 . . . . 0.032733876 . . . 63 GLU . 50449 1 17 . 1 1 43 43 ARG H H 1 . . . . 0.087279723 . . . 64 ARG . 50449 1 18 . 1 1 44 44 ASP H H 1 . . . . 0.020821623 . . . 65 ASP . 50449 1 19 . 1 1 45 45 ALA H H 1 . . . . 0.018760064 . . . 66 ALA . 50449 1 20 . 1 1 46 46 TYR H H 1 . . . . 0.065534393 . . . 67 TYR . 50449 1 21 . 1 1 47 47 GLN H H 1 . . . . 0.035378336 . . . 68 GLN . 50449 1 22 . 1 1 48 48 VAL H H 1 . . . . 0.03039013 . . . 69 VAL . 50449 1 23 . 1 1 49 49 LEU H H 1 . . . . 0.048709616 . . . 70 LEU . 50449 1 24 . 1 1 50 50 ARG H H 1 . . . . 0.033532472 . . . 71 ARG . 50449 1 25 . 1 1 51 51 TYR H H 1 . . . . 0.047374325 . . . 72 TYR . 50449 1 26 . 1 1 53 53 GLU H H 1 . . . . 0.039817793 . . . 74 GLU . 50449 1 27 . 1 1 54 54 ALA H H 1 . . . . 0.047748054 . . . 75 ALA . 50449 1 28 . 1 1 56 56 ALA H H 1 . . . . 0.039317384 . . . 77 ALA . 50449 1 29 . 1 1 57 57 ARG H H 1 . . . . 0.091014871 . . . 78 ARG . 50449 1 30 . 1 1 58 58 TRP H H 1 . . . . 0.040232657 . . . 79 TRP . 50449 1 31 . 1 1 59 59 LEU H H 1 . . . . 0.034004804 . . . 80 LEU . 50449 1 32 . 1 1 65 65 SER H H 1 . . . . 0.036816527 . . . 86 SER . 50449 1 33 . 1 1 67 67 ARG H H 1 . . . . 0.029466195 . . . 88 ARG . 50449 1 34 . 1 1 68 68 LEU H H 1 . . . . 0.033903933 . . . 89 LEU . 50449 1 35 . 1 1 70 70 GLU H H 1 . . . . 0.015010885 . . . 91 GLU . 50449 1 36 . 1 1 71 71 TRP H H 1 . . . . 0.036842593 . . . 92 TRP . 50449 1 37 . 1 1 72 72 ALA H H 1 . . . . 0.036365047 . . . 93 ALA . 50449 1 38 . 1 1 73 73 GLU H H 1 . . . . 0.054341574 . . . 94 GLU . 50449 1 39 . 1 1 74 74 LEU H H 1 . . . . 0.027178607 . . . 95 LEU . 50449 1 40 . 1 1 75 75 THR H H 1 . . . . 0.114252381 . . . 96 THR . 50449 1 41 . 1 1 80 80 GLY H H 1 . . . . 0.121979821 . . . 101 GLY . 50449 1 42 . 1 1 85 85 LEU H H 1 . . . . 0.035444699 . . . 106 LEU . 50449 1 43 . 1 1 86 86 ALA H H 1 . . . . 0.101698083 . . . 107 ALA . 50449 1 44 . 1 1 87 87 GLY H H 1 . . . . 0.061809519 . . . 108 GLY . 50449 1 45 . 1 1 97 97 GLY H H 1 . . . . 0.03070304 . . . 118 GLY . 50449 1 46 . 1 1 98 98 THR H H 1 . . . . 0.039374357 . . . 119 THR . 50449 1 47 . 1 1 99 99 ASP H H 1 . . . . 0.128192733 . . . 120 ASP . 50449 1 48 . 1 1 100 100 GLN H H 1 . . . . 0.03773429 . . . 121 GLN . 50449 1 49 . 1 1 102 102 GLN H H 1 . . . . 0.055634582 . . . 123 GLN . 50449 1 50 . 1 1 103 103 LEU H H 1 . . . . 0.072915476 . . . 124 LEU . 50449 1 51 . 1 1 104 104 LEU H H 1 . . . . 0.138517424 . . . 125 LEU . 50449 1 52 . 1 1 105 105 ILE H H 1 . . . . 0.035888578 . . . 126 ILE . 50449 1 53 . 1 1 109 109 GLY H H 1 . . . . 0.188240821 . . . 130 GLY . 50449 1 54 . 1 1 110 110 GLU H H 1 . . . . 0.132274626 . . . 131 GLU . 50449 1 55 . 1 1 114 114 PHE H H 1 . . . . 0.18845744 . . . 135 PHE . 50449 1 56 . 1 1 115 115 ARG H H 1 . . . . 0.098339005 . . . 136 ARG . 50449 1 57 . 1 1 116 116 LEU H H 1 . . . . 0.323437768 . . . 137 LEU . 50449 1 58 . 1 1 117 117 ARG H H 1 . . . . 0.160339255 . . . 138 ARG . 50449 1 59 . 1 1 118 118 LEU H H 1 . . . . 0.095397205 . . . 139 LEU . 50449 1 60 . 1 1 119 119 ALA H H 1 . . . . 0.019627532 . . . 140 ALA . 50449 1 61 . 1 1 120 120 GLU H H 1 . . . . 0.03569351 . . . 141 GLU . 50449 1 62 . 1 1 121 121 ARG H H 1 . . . . 0.022873784 . . . 142 ARG . 50449 1 63 . 1 1 122 122 GLY H H 1 . . . . 0.02586033 . . . 143 GLY . 50449 1 64 . 1 1 124 124 GLU H H 1 . . . . 0.022776303 . . . 145 GLU . 50449 1 65 . 1 1 125 125 GLY H H 1 . . . . 0.033380783 . . . 146 GLY . 50449 1 66 . 1 1 126 126 ARG H H 1 . . . . 0.048909781 . . . 147 ARG . 50449 1 67 . 1 1 128 128 LEU H H 1 . . . . 0.07997037 . . . 149 LEU . 50449 1 68 . 1 1 132 132 SER H H 1 . . . . 0.173563869 . . . 153 SER . 50449 1 69 . 1 1 141 141 GLU H H 1 . . . . 0.292943043 . . . 162 GLU . 50449 1 70 . 1 1 143 143 ALA H H 1 . . . . 0.195994107 . . . 164 ALA . 50449 1 71 . 1 1 145 145 ARG H H 1 . . . . 0.027527259 . . . 166 ARG . 50449 1 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types_1 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_1 _Other_data_type_list.Entry_ID 50449 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'XcpH + XcpJ-R46C PRE' _Other_data_type_list.Definition PRE _Other_data_type_list.Sample_condition_list_ID 3 _Other_data_type_list.Sample_condition_list_label $sample_conditions_3 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details ; PRE measurements of 15N-U XcpH soluble domain mixed with MTSL labeled XcpJ-R46C. Signal intensity ratio of paramagnetic to diamagnetic sample was used to measure PRE effect over 15N-U XcpH. ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; Num Aa PARA/DIA 29 T 1.011173723 34 D 1.046279917 35 S 1.090955005 37 A 0.994773792 40 L 0.855265826 41 A 0.912711991 42 G 0.771149374 43 L 0.743968332 45 G 0.949146531 46 V 0.502727426 47 L 0.78291933 48 T 0.598869965 49 D 0.424102831 50 E 0.515302005 51 A 0.587506069 54 D 0.643460203 55 N 1.069973854 57 E 1.017764834 58 Y 1.106858995 59 G 0.975894013 60 L 0.991975394 61 R 1.052059386 62 L 1.381834468 63 E 1.103436312 64 R 1.094303161 65 D 1.043399379 66 A 1.050398344 67 Y 0.995150893 68 Q 0.957426567 69 V 0.356886323 70 L 0.931816262 71 R 1.049647767 72 Y 1.123520316 73 D 1.315122704 74 E 1.013243223 75 A 0.905115838 76 K 1.204317541 77 A 1.064388661 78 R 1.070451644 79 W 1.080009148 80 L 1.021852105 86 S 0.835968478 88 R 0.937207067 89 L 0.92888613 91 E 1.096478628 92 W 1.045472952 93 A 1.007649822 94 E 1.04994216 95 L 1.084713699 96 T 1.126849593 97 F 1.367699169 99 L 1.129682857 101 G 1.290938463 102 Q 0.888246091 104 L 1.088123267 105 V 1.108329748 106 L 1.157910825 107 A 0.900772134 108 G 1.125727577 118 G 1.335435304 119 T 0.970039971 120 D 1.154286149 121 Q 1.075265407 123 Q 1.189764719 124 L 1.054710892 125 L 1.124327582 126 I 1.141279192 128 S 1.0694629 129 S 1.286035377 130 G 0.623903106 131 E 0.534136944 135 F 1.085547004 136 R 1.038985897 137 L 1.17490094 138 R 1.076812652 139 L 1.137896727 140 A 1.076611251 141 E 1.098217551 142 R 1.071486163 143 G 1.066797081 145 E 1.088669201 146 G 1.097945231 147 R 1.054431026 149 L 0.975258328 150 S 1.232372777 151 L 1.300908235 152 S 0.930896086 162 E 0.981097434 164 A 1.060408002 166 R 1.006353651 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 7 '2D 1H-15N HSQC' . . . 50449 1 8 '2D 1H-15N HSQC' . . . 50449 1 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 50449 1 stop_ save_ save_other_data_types_2 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_2 _Other_data_type_list.Entry_ID 50449 _Other_data_type_list.ID 2 _Other_data_type_list.Name 'XcpH + XcpJ-R53C PRE' _Other_data_type_list.Definition PRE _Other_data_type_list.Sample_condition_list_ID 3 _Other_data_type_list.Sample_condition_list_label $sample_conditions_3 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details ; PRE measurements of 15N-U XcpH soluble domain mixed with MTSL labeled XcpJ-R53C. Signal intensity ratio of paramagnetic to diamagnetic sample was used to measure PRE effect over 15N-U XcpH. ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; Num Aa PARA/DIA 29 T 1.011173723 34 D 1.046279917 35 S 1.090955005 37 A 0.994773792 40 L 0.855265826 41 A 0.912711991 42 G 0.771149374 43 L 0.743968332 45 G 0.949146531 46 V 0.502727426 47 L 0.78291933 48 T 0.598869965 49 D 0.424102831 50 E 0.515302005 51 A 0.587506069 54 D 0.643460203 55 N 1.069973854 57 E 1.017764834 58 Y 1.106858995 59 G 0.975894013 60 L 0.991975394 61 R 1.052059386 62 L 1.381834468 63 E 1.103436312 64 R 1.094303161 65 D 1.043399379 66 A 1.050398344 67 Y 0.995150893 68 Q 0.957426567 69 V 0.356886323 70 L 0.931816262 71 R 1.049647767 72 Y 1.123520316 73 D 1.315122704 74 E 1.013243223 75 A 0.905115838 76 K 1.204317541 77 A 1.064388661 78 R 1.070451644 79 W 1.080009148 80 L 1.021852105 86 S 0.835968478 88 R 0.937207067 89 L 0.92888613 91 E 1.096478628 92 W 1.045472952 93 A 1.007649822 94 E 1.04994216 95 L 1.084713699 96 T 1.126849593 97 F 1.367699169 99 L 1.129682857 101 G 1.290938463 102 Q 0.888246091 104 L 1.088123267 105 V 1.108329748 106 L 1.157910825 107 A 0.900772134 108 G 1.125727577 118 G 1.335435304 119 T 0.970039971 120 D 1.154286149 121 Q 1.075265407 123 Q 1.189764719 124 L 1.054710892 125 L 1.124327582 126 I 1.141279192 128 S 1.0694629 129 S 1.286035377 130 G 0.623903106 131 E 0.534136944 135 F 1.085547004 136 R 1.038985897 137 L 1.17490094 138 R 1.076812652 139 L 1.137896727 140 A 1.076611251 141 E 1.098217551 142 R 1.071486163 143 G 1.066797081 145 E 1.088669201 146 G 1.097945231 147 R 1.054431026 149 L 0.975258328 150 S 1.232372777 151 L 1.300908235 152 S 0.930896086 162 E 0.981097434 164 A 1.060408002 166 R 1.006353651 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 10 '2D 1H-15N HSQC' . . . 50449 2 9 '2D 1H-15N HSQC' . . . 50449 2 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 50449 2 stop_ save_ save_other_data_types_3 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_3 _Other_data_type_list.Entry_ID 50449 _Other_data_type_list.ID 3 _Other_data_type_list.Name 'XcpH + XcpJ-T178C PRE' _Other_data_type_list.Definition PRE _Other_data_type_list.Sample_condition_list_ID 3 _Other_data_type_list.Sample_condition_list_label $sample_conditions_3 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details ; PRE measurements of 15N-U XcpH soluble domain mixed with MTSL labeled XcpJ-T178C. Signal intensity ratio of paramagnetic to diamagnetic sample was used to measure PRE effect over 15N-U XcpH. ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; Num Aa PARA/DIA 29 T 0.980081442 34 D 1.020764368 35 S 1.039266492 37 A 1.054475622 40 L 1.09349228 41 A 1.005726765 42 G 0.915516143 43 L 1.114359697 45 G 0.966437717 46 V 1.091448363 47 L 1.081846754 48 T 1.123931281 49 D 1.097167199 51 A 1.04765144 52 V 0.89559922 54 D 0.997545547 55 N 1.190471478 57 E 1.076648316 58 Y 0.936186228 59 G 1.012892803 60 L 1.041892166 61 R 1.00057486 62 L 1.070561341 63 E 1.073760077 64 R 1.104181543 65 D 1.234521444 66 A 1.117982741 67 Y 1.078627515 68 Q 1.056246842 69 V 1.017327894 70 L 1.085512593 71 R 1.140570439 72 Y 1.095888396 73 D 1.117331109 74 E 0.9961854 75 A 1.054823481 76 K 1.082428421 77 A 0.951427801 78 R 1.035083125 79 W 1.025546408 80 L 1.023293393 86 S 0.925769907 88 R 0.943153907 89 L 1.118877504 91 E 0.908010492 92 W 1.068153965 93 A 1.058648846 94 E 1.182766512 95 L 0.999364089 96 T 1.059503432 97 F 1.035553303 99 L 1.09107988 101 G 0.951307243 102 Q 1.062370773 104 L 1.102824103 105 V 1.059080273 106 L 1.002587901 107 A 1.051478961 108 G 1.030656264 118 G 0.942435511 119 T 0.924370973 120 D 0.994677834 121 Q 1.069300874 123 Q 1.115522866 124 L 1.071413532 125 L 1.031240702 126 I 1.014878787 128 S 1.137614091 129 S 1.034354629 130 G 1.049842845 131 E 1.039415192 135 F 1.011929341 136 R 1.007423251 137 L 0.978680103 138 R 1.05159094 139 L 1.059119843 140 A 1.00421851 141 E 1.05306978 142 R 1.007951273 143 G 1.03819319 145 E 1.008295877 146 G 1.003340587 147 R 1.159261364 149 L 1.053668375 150 S 1.070095303 151 L 0.998801756 152 S 1.168746618 162 E 1.119319109 164 A 1.108953515 166 R 1.072632491 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 11 '2D 1H-15N HSQC' . . . 50449 3 12 '2D 1H-15N HSQC' . . . 50449 3 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 50449 3 stop_ save_ save_other_data_types_4 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_4 _Other_data_type_list.Entry_ID 50449 _Other_data_type_list.ID 4 _Other_data_type_list.Name 'XcpH + XcpJ-E180C PRE' _Other_data_type_list.Definition PRE _Other_data_type_list.Sample_condition_list_ID 3 _Other_data_type_list.Sample_condition_list_label $sample_conditions_3 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details ; PRE measurements of 15N-U XcpH soluble domain mixed with MTSL labeled XcpJ-E180C. Signal intensity ratio of paramagnetic to diamagnetic sample was used to measure PRE effect over 15N-U XcpH. ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; Num Aa PARA/DIA 29 T 1.088332626 33 L 1.088395624 34 D 0.98661831 35 S 1.177914083 37 A 1.101553451 40 L 1.001177473 41 A 1.108433735 42 G 0.882834465 45 G 0.898089432 46 V 1.069845494 47 L 0.879488114 48 T 1.03250037 49 D 0.983818802 51 A 1.237526498 52 V 0.831508425 54 D 0.915697706 55 N 0.887662321 57 E 1.089683591 58 Y 1.052956436 59 G 0.970404548 60 L 0.977029935 61 R 1.047836046 62 L 1.110236099 63 E 1.027922937 64 R 0.982802383 65 D 1.069229614 66 A 1.072824691 67 Y 1.123481877 68 Q 1.059190532 69 V 1.007232654 70 L 1.083977203 71 R 1.029273702 72 Y 1.099109847 73 D 1.226957926 74 E 1.044453778 75 A 0.993991431 76 K 1.128707647 77 A 1.100585481 78 R 1.138375173 79 W 1.063252274 80 L 1.094208447 86 S 1.096324201 88 R 1.043983137 89 L 1.06006648 91 E 1.14058212 92 W 1.029233289 93 A 1.055575553 94 E 1.060098249 95 L 0.998353434 96 T 0.983867899 99 L 1.077454265 101 G 1.180555926 102 Q 1.008179316 104 L 1.027433623 105 V 1.00954343 106 L 0.985470364 107 A 0.949118226 108 G 0.912886947 118 G 0.877303768 119 T 0.957678953 120 D 1.143689861 121 Q 1.044561716 123 Q 0.993318213 124 L 1.004900746 125 L 0.928754339 126 I 1.13078044 129 S 1.328824901 130 G 1.14614836 131 E 0.979929186 135 F 1.04640584 136 R 1.093911269 137 L 1.246202435 138 R 1.04899707 139 L 1.040508043 140 A 1.012684197 141 E 1.021838978 142 R 1.090174942 143 G 1.047094736 145 E 1.092044717 146 G 0.980040282 147 R 1.075588544 149 L 1.01808056 150 S 1.184410118 151 L 0.929527208 152 S 0.942680888 162 E 0.937310425 163 V 0.996356513 164 A 1.052282491 166 R 1.0085806 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 13 '2D 1H-15N HSQC' . . . 50449 4 14 '2D 1H-15N HSQC' . . . 50449 4 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 50449 4 stop_ save_