data_52005 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52005 _Entry.Title ; Unbound VirB9Ct assignments and 15N-CEST experiments at 35 degrees ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-06-19 _Entry.Accession_date 2023-06-19 _Entry.Last_release_date 2023-06-21 _Entry.Original_release_date 2023-06-21 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Assignment of unbound VirB9Ct at 35 degrees and NMR CEST data of bound and unbound VirB9Ct at 35 degrees.' _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 Angy 'Davalos Macias' . L. . 0000-0001-9212-2109 52005 2 Roberto 'Kopke Salinas' . . . 0000-0003-1032-7683 52005 3 'Jose David' Rivera . . . 0000-0002-4172-7869 52005 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Sao Paulo' . 52005 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52005 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 78 52005 '1H chemical shifts' 78 52005 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-09-28 . original BMRB . 52005 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N01 'NMR structure of the VirB9Ct-VirB7Nt complex' 52005 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52005 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38486495 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Uncovering the Association Mechanism between Two Intrinsically Flexible Proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 19 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _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 669 _Citation.Page_last 686 _Citation.Year 2024 _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 Angy 'Davalos Macias' . L. . . 52005 1 2 Jose Rivera . D. . . 52005 1 3 Denize Favaro . C. . . 52005 1 4 Ronaldo Oliveira . J. . . 52005 1 5 Gustavo Carretero . P.B. . . 52005 1 6 Caroline Lacerda . D. . . 52005 1 7 Iolanda Cuccovia . M. . . 52005 1 8 Marcus Cardoso . V.C. . . 52005 1 9 Chuck Farah . S. . . 52005 1 10 Roberto 'Kopke Salinas' . . . . 52005 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR spectroscopy, Stopped-flow kinetics, Protein interactions, Intrinsically disordered proteins' 52005 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52005 _Assembly.ID 1 _Assembly.Name 'VirB9 C-terminal domain in the unbound state' _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 14332.1 _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 VirB9Ct 1 $entity_1 . . yes native no no . . . 52005 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'VirB9 is a subunit of the Type IV Secretion System core complex' 52005 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52005 _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 ; GSHMNAKILKDRRYYYDYDY ATRTKKSWLIPSRVYDDGKF TYINMDLTRFPTGNFPAVFA REKEHAEDFLVNTTVEGNTL IVHGTYPFLVVRHGDNVVGL RRNKQK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '1, 150' _Entity.Polymer_author_seq_details 'The VirB9 first amino acid is N154' _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 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'VirB9 C-terminal domain (residues 154 - 255)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14332.1 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Residues 154 - 255' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q8PJB5 . VirB9 . . . . . . . . . . . . . . 52005 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Component of the Type IV Secretion System core complex' 52005 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 1 150 GLY . 52005 1 2 151 SER . 52005 1 3 152 HIS . 52005 1 4 153 MET . 52005 1 5 154 ASN . 52005 1 6 155 ALA . 52005 1 7 156 LYS . 52005 1 8 157 ILE . 52005 1 9 158 LEU . 52005 1 10 159 LYS . 52005 1 11 160 ASP . 52005 1 12 161 ARG . 52005 1 13 162 ARG . 52005 1 14 163 TYR . 52005 1 15 164 TYR . 52005 1 16 165 TYR . 52005 1 17 166 ASP . 52005 1 18 167 TYR . 52005 1 19 168 ASP . 52005 1 20 169 TYR . 52005 1 21 170 ALA . 52005 1 22 171 THR . 52005 1 23 172 ARG . 52005 1 24 173 THR . 52005 1 25 174 LYS . 52005 1 26 175 LYS . 52005 1 27 176 SER . 52005 1 28 177 TRP . 52005 1 29 178 LEU . 52005 1 30 179 ILE . 52005 1 31 180 PRO . 52005 1 32 181 SER . 52005 1 33 182 ARG . 52005 1 34 183 VAL . 52005 1 35 184 TYR . 52005 1 36 185 ASP . 52005 1 37 186 ASP . 52005 1 38 187 GLY . 52005 1 39 188 LYS . 52005 1 40 189 PHE . 52005 1 41 190 THR . 52005 1 42 191 TYR . 52005 1 43 192 ILE . 52005 1 44 193 ASN . 52005 1 45 194 MET . 52005 1 46 195 ASP . 52005 1 47 196 LEU . 52005 1 48 197 THR . 52005 1 49 198 ARG . 52005 1 50 199 PHE . 52005 1 51 200 PRO . 52005 1 52 201 THR . 52005 1 53 202 GLY . 52005 1 54 203 ASN . 52005 1 55 204 PHE . 52005 1 56 205 PRO . 52005 1 57 206 ALA . 52005 1 58 207 VAL . 52005 1 59 208 PHE . 52005 1 60 209 ALA . 52005 1 61 210 ARG . 52005 1 62 211 GLU . 52005 1 63 212 LYS . 52005 1 64 213 GLU . 52005 1 65 214 HIS . 52005 1 66 215 ALA . 52005 1 67 216 GLU . 52005 1 68 217 ASP . 52005 1 69 218 PHE . 52005 1 70 219 LEU . 52005 1 71 220 VAL . 52005 1 72 221 ASN . 52005 1 73 222 THR . 52005 1 74 223 THR . 52005 1 75 224 VAL . 52005 1 76 225 GLU . 52005 1 77 226 GLY . 52005 1 78 227 ASN . 52005 1 79 228 THR . 52005 1 80 229 LEU . 52005 1 81 230 ILE . 52005 1 82 231 VAL . 52005 1 83 232 HIS . 52005 1 84 233 GLY . 52005 1 85 234 THR . 52005 1 86 235 TYR . 52005 1 87 236 PRO . 52005 1 88 237 PHE . 52005 1 89 238 LEU . 52005 1 90 239 VAL . 52005 1 91 240 VAL . 52005 1 92 241 ARG . 52005 1 93 242 HIS . 52005 1 94 243 GLY . 52005 1 95 244 ASP . 52005 1 96 245 ASN . 52005 1 97 246 VAL . 52005 1 98 247 VAL . 52005 1 99 248 GLY . 52005 1 100 249 LEU . 52005 1 101 250 ARG . 52005 1 102 251 ARG . 52005 1 103 252 ASN . 52005 1 104 253 LYS . 52005 1 105 254 GLN . 52005 1 106 255 LYS . 52005 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 52005 1 . SER 2 2 52005 1 . HIS 3 3 52005 1 . MET 4 4 52005 1 . ASN 5 5 52005 1 . ALA 6 6 52005 1 . LYS 7 7 52005 1 . ILE 8 8 52005 1 . LEU 9 9 52005 1 . LYS 10 10 52005 1 . ASP 11 11 52005 1 . ARG 12 12 52005 1 . ARG 13 13 52005 1 . TYR 14 14 52005 1 . TYR 15 15 52005 1 . TYR 16 16 52005 1 . ASP 17 17 52005 1 . TYR 18 18 52005 1 . ASP 19 19 52005 1 . TYR 20 20 52005 1 . ALA 21 21 52005 1 . THR 22 22 52005 1 . ARG 23 23 52005 1 . THR 24 24 52005 1 . LYS 25 25 52005 1 . LYS 26 26 52005 1 . SER 27 27 52005 1 . TRP 28 28 52005 1 . LEU 29 29 52005 1 . ILE 30 30 52005 1 . PRO 31 31 52005 1 . SER 32 32 52005 1 . ARG 33 33 52005 1 . VAL 34 34 52005 1 . TYR 35 35 52005 1 . ASP 36 36 52005 1 . ASP 37 37 52005 1 . GLY 38 38 52005 1 . LYS 39 39 52005 1 . PHE 40 40 52005 1 . THR 41 41 52005 1 . TYR 42 42 52005 1 . ILE 43 43 52005 1 . ASN 44 44 52005 1 . MET 45 45 52005 1 . ASP 46 46 52005 1 . LEU 47 47 52005 1 . THR 48 48 52005 1 . ARG 49 49 52005 1 . PHE 50 50 52005 1 . PRO 51 51 52005 1 . THR 52 52 52005 1 . GLY 53 53 52005 1 . ASN 54 54 52005 1 . PHE 55 55 52005 1 . PRO 56 56 52005 1 . ALA 57 57 52005 1 . VAL 58 58 52005 1 . PHE 59 59 52005 1 . ALA 60 60 52005 1 . ARG 61 61 52005 1 . GLU 62 62 52005 1 . LYS 63 63 52005 1 . GLU 64 64 52005 1 . HIS 65 65 52005 1 . ALA 66 66 52005 1 . GLU 67 67 52005 1 . ASP 68 68 52005 1 . PHE 69 69 52005 1 . LEU 70 70 52005 1 . VAL 71 71 52005 1 . ASN 72 72 52005 1 . THR 73 73 52005 1 . THR 74 74 52005 1 . VAL 75 75 52005 1 . GLU 76 76 52005 1 . GLY 77 77 52005 1 . ASN 78 78 52005 1 . THR 79 79 52005 1 . LEU 80 80 52005 1 . ILE 81 81 52005 1 . VAL 82 82 52005 1 . HIS 83 83 52005 1 . GLY 84 84 52005 1 . THR 85 85 52005 1 . TYR 86 86 52005 1 . PRO 87 87 52005 1 . PHE 88 88 52005 1 . LEU 89 89 52005 1 . VAL 90 90 52005 1 . VAL 91 91 52005 1 . ARG 92 92 52005 1 . HIS 93 93 52005 1 . GLY 94 94 52005 1 . ASP 95 95 52005 1 . ASN 96 96 52005 1 . VAL 97 97 52005 1 . VAL 98 98 52005 1 . GLY 99 99 52005 1 . LEU 100 100 52005 1 . ARG 101 101 52005 1 . ARG 102 102 52005 1 . ASN 103 103 52005 1 . LYS 104 104 52005 1 . GLN 105 105 52005 1 . LYS 106 106 52005 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 52005 _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 . . Bacteria . . . . . . . . . . . . . . . . . . . . . 'Host organism for protein super-expression' 52005 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 52005 _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 BL21DE3(RP) . . plasmid . . pEt28a . . 'Segment 154-255 from VirB9 was cloned with a his-tag at the N-terminus. The his-tag was cleaved with thrombin' 52005 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52005 _Sample.ID 1 _Sample.Name VirB9Ct _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Approximately 500 uM of protein in 20 mM NaOAc pH 5.5 with 50 mM of NaCl and 10% of D2O' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 VirB9Ct '[U-99% 15N]' . . 1 $entity_1 . . 500 . . uM 50 . . . 52005 1 2 NaOAc 'natural abundance' . . . . . . 20 . . mM . . . . 52005 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 52005 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52005 _Sample_condition_list.ID 1 _Sample_condition_list.Name Unbound_VirB9Ct_35_degrees _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 52005 1 pH 5.5 . pH 52005 1 pressure 1 . atm 52005 1 temperature 308 . K 52005 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 52005 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Unbound VirB9Ct - 7 Celcius' _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 52005 2 pH 5.5 . pH 52005 2 pressure 1 . atm 52005 2 temperature 280 . K 52005 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 52005 _Sample_condition_list.ID 3 _Sample_condition_list.Name 'VirB9Ct-VirB7Nt (0.6:0.4)' _Sample_condition_list.Details 'Sample containing approximately 40% of VirB7Nt used for the ZZ-exchange experiment' 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 52005 3 pH 5.5 . pH 52005 3 pressure 1 . atm 52005 3 temperature 308 . K 52005 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 52005 _Sample_condition_list.ID 4 _Sample_condition_list.Name 'VirB9Ct - 10 graus' _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 52005 4 pH 5.5 . pH 52005 4 pressure 1 . atm 52005 4 temperature 283 . K 52005 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 52005 _Sample_condition_list.ID 5 _Sample_condition_list.Name 'VirB9Ct - 13 Celcius' _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 52005 5 pH 5.5 . pH 52005 5 pressure 1 . atm 52005 5 temperature 286 . K 52005 5 stop_ save_ save_sample_conditions_6 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_6 _Sample_condition_list.Entry_ID 52005 _Sample_condition_list.ID 6 _Sample_condition_list.Name 'VirB9Ct - 16 Celcius' _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 52005 6 pH 5.5 . pH 52005 6 pressure 1 . atm 52005 6 temperature 289 . K 52005 6 stop_ save_ save_sample_conditions_7 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_7 _Sample_condition_list.Entry_ID 52005 _Sample_condition_list.ID 7 _Sample_condition_list.Name 'VirB9Ct - 19 Celcius' _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 52005 7 pH 5.5 . pH 52005 7 pressure 1 . atm 52005 7 temperature 292 . K 52005 7 stop_ save_ save_sample_conditions_8 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_8 _Sample_condition_list.Entry_ID 52005 _Sample_condition_list.ID 8 _Sample_condition_list.Name 'VirB9Ct - 22 Celcius' _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 52005 8 pH 5.5 . pH 52005 8 pressure 1 . atm 52005 8 temperature 295 . K 52005 8 stop_ save_ save_sample_conditions_9 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_9 _Sample_condition_list.Entry_ID 52005 _Sample_condition_list.ID 9 _Sample_condition_list.Name 'VirB9Ct 25 Celcius' _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 52005 9 pH 5.5 . pH 52005 9 pressure 1 . atm 52005 9 temperature 298 . K 52005 9 stop_ save_ save_sample_conditions_10 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_10 _Sample_condition_list.Entry_ID 52005 _Sample_condition_list.ID 10 _Sample_condition_list.Name 'VirB9Ct - 28 Celcius' _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 52005 10 pH 5.5 . pH 52005 10 pressure 1 . atm 52005 10 temperature 301 . K 52005 10 stop_ save_ save_sample_conditions_11 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_11 _Sample_condition_list.Entry_ID 52005 _Sample_condition_list.ID 11 _Sample_condition_list.Name 'VirB9Ct - 31 Celcius' _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 52005 11 pH 5.5 . pH 52005 11 pressure 1 . atm 52005 11 temperature 304 . K 52005 11 stop_ save_ save_sample_conditions_12 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_12 _Sample_condition_list.Entry_ID 52005 _Sample_condition_list.ID 12 _Sample_condition_list.Name 'VirB9Ct:VirB7Nt (1:0.9)' _Sample_condition_list.Details 'Sample used for the 15N CEST experiment' 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 52005 12 pH 5.5 . pH 52005 12 pressure 1 . atm 52005 12 temperature 308 . K 52005 12 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52005 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52005 1 'data analysis' . 52005 1 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 52005 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III' _NMR_spectrometer.Details 'Bruker 800 MHz Avance III TCI Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52005 _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' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52005 1 2 ZZ-exchange yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52005 1 3 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52005 1 4 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52005 1 5 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52005 1 6 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 6 $sample_conditions_6 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52005 1 7 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 7 $sample_conditions_7 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52005 1 8 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 8 $sample_conditions_8 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52005 1 9 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 9 $sample_conditions_9 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52005 1 10 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 10 $sample_conditions_10 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52005 1 11 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 11 $sample_conditions_11 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52005 1 12 15N-CEST no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52005 1 13 15N-CEST no no no . . . . . . . . . . 1 $sample_1 isotropic . . 12 $sample_conditions_12 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52005 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' deposition_VirB9_308K.tar.gz . 'Time-domain (raw spectral data)' . . 52005 1 2 ZZ-exchange deposition_VirB9_unbound_bound_zz_exchange_11.tar.gz . 'NMR experiment directory' . . 52005 1 3 '2D 1H-15N HSQC' deposition_VirB9_280K.tar.gz . 'Time-domain (raw spectral data)' . . 52005 1 4 '2D 1H-15N HSQC' deposition_VirB9_283K.tar.gz . 'Time-domain (raw spectral data)' . . 52005 1 5 '2D 1H-15N HSQC' deposition_VirB9_286K.tar.gz . 'Time-domain (raw spectral data)' . . 52005 1 6 '2D 1H-15N HSQC' deposition_VirB9_289K.tar.gz . 'Time-domain (raw spectral data)' . . 52005 1 7 '2D 1H-15N HSQC' deposition_VirB9_292K.tar.gz . 'Time-domain (raw spectral data)' . . 52005 1 8 '2D 1H-15N HSQC' deposition_VirB9_295K.tar.gz . 'Time-domain (raw spectral data)' . . 52005 1 9 '2D 1H-15N HSQC' deposition_VirB9_298K.tar.gz . 'Time-domain (raw spectral data)' . . 52005 1 10 '2D 1H-15N HSQC' deposition_VirB9_301K.tar.gz . 'Time-domain (raw spectral data)' . . 52005 1 11 '2D 1H-15N HSQC' deposition_VirB9_304K.tar.gz . 'Time-domain (raw spectral data)' . . 52005 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 52005 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Unbound VirB9Ct at 35 celcius' _Chem_shift_reference.Details 'Assignments for the 1H-15N HSQC cross peaks at 35C (308K)' 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 H 1 water protons . . . . ppm 4.676 internal direct 1 . . . . . 52005 1 N 15 DSS nitrogen . . . . ppm 0 internal indirect 0.101329118 . . . . . 52005 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 52005 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shifts for the unbound VirB9Ct at 35 degrees (308K)' _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' . . . 52005 1 2 ZZ-exchange . . . 52005 1 3 '2D 1H-15N HSQC' . . . 52005 1 4 '2D 1H-15N HSQC' . . . 52005 1 5 '2D 1H-15N HSQC' . . . 52005 1 6 '2D 1H-15N HSQC' . . . 52005 1 7 '2D 1H-15N HSQC' . . . 52005 1 8 '2D 1H-15N HSQC' . . . 52005 1 9 '2D 1H-15N HSQC' . . . 52005 1 10 '2D 1H-15N HSQC' . . . 52005 1 11 '2D 1H-15N HSQC' . . . 52005 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 . . 52005 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 HIS H H 1 8.67153 . . . . . . . . 152 H H . 52005 1 2 . 1 . 1 3 3 HIS N N 15 120.98747 . . . . . . . . 152 H N . 52005 1 3 . 1 . 1 4 4 MET H H 1 8.34791 . . . . . . . . 153 M H . 52005 1 4 . 1 . 1 4 4 MET N N 15 122.05716 . . . . . . . . 153 M N . 52005 1 5 . 1 . 1 5 5 ASN H H 1 8.43548 . . . . . . . . 154 N H . 52005 1 6 . 1 . 1 5 5 ASN N N 15 120.45862 . . . . . . . . 154 N N . 52005 1 7 . 1 . 1 6 6 ALA H H 1 8.17732 . . . . . . . . 155 A H . 52005 1 8 . 1 . 1 6 6 ALA N N 15 124.47289 . . . . . . . . 155 A N . 52005 1 9 . 1 . 1 7 7 LYS H H 1 8.17900 . . . . . . . . 156 K H . 52005 1 10 . 1 . 1 7 7 LYS N N 15 120.21648 . . . . . . . . 156 K N . 52005 1 11 . 1 . 1 8 8 ILE H H 1 7.92306 . . . . . . . . 157 I H . 52005 1 12 . 1 . 1 8 8 ILE N N 15 121.54986 . . . . . . . . 157 I N . 52005 1 13 . 1 . 1 9 9 LEU H H 1 8.16745 . . . . . . . . 158 L H . 52005 1 14 . 1 . 1 9 9 LEU N N 15 126.39096 . . . . . . . . 158 L N . 52005 1 15 . 1 . 1 11 11 ASP H H 1 8.20124 . . . . . . . . 160 D H . 52005 1 16 . 1 . 1 11 11 ASP N N 15 120.96666 . . . . . . . . 160 D N . 52005 1 17 . 1 . 1 12 12 ARG H H 1 8.13268 . . . . . . . . 161 R H . 52005 1 18 . 1 . 1 12 12 ARG N N 15 121.56047 . . . . . . . . 161 R N . 52005 1 19 . 1 . 1 15 15 TYR H H 1 9.31115 . . . . . . . . 164 Y H . 52005 1 20 . 1 . 1 15 15 TYR N N 15 121.90374 . . . . . . . . 164 Y N . 52005 1 21 . 1 . 1 22 22 THR H H 1 7.85418 . . . . . . . . 171 T H . 52005 1 22 . 1 . 1 22 22 THR N N 15 113.43494 . . . . . . . . 171 T N . 52005 1 23 . 1 . 1 23 23 ARG H H 1 8.23560 . . . . . . . . 172 R H . 52005 1 24 . 1 . 1 23 23 ARG N N 15 123.09373 . . . . . . . . 172 R N . 52005 1 25 . 1 . 1 24 24 THR H H 1 7.91506 . . . . . . . . 173 T H . 52005 1 26 . 1 . 1 24 24 THR N N 15 114.32750 . . . . . . . . 173 T N . 52005 1 27 . 1 . 1 25 25 LYS H H 1 8.19697 . . . . . . . . 174 K H . 52005 1 28 . 1 . 1 25 25 LYS N N 15 123.62180 . . . . . . . . 174 K N . 52005 1 29 . 1 . 1 27 27 SER H H 1 8.22306 . . . . . . . . 176 S H . 52005 1 30 . 1 . 1 27 27 SER N N 15 116.50355 . . . . . . . . 176 S N . 52005 1 31 . 1 . 1 28 28 TRP H H 1 7.62078 . . . . . . . . 177 W H . 52005 1 32 . 1 . 1 28 28 TRP N N 15 121.09657 . . . . . . . . 177 W N . 52005 1 33 . 1 . 1 29 29 LEU H H 1 7.05866 . . . . . . . . 178 L H . 52005 1 34 . 1 . 1 29 29 LEU N N 15 121.91286 . . . . . . . . 178 L N . 52005 1 35 . 1 . 1 36 36 ASP H H 1 9.51281 . . . . . . . . 185 D H . 52005 1 36 . 1 . 1 36 36 ASP N N 15 118.47092 . . . . . . . . 185 D N . 52005 1 37 . 1 . 1 37 37 ASP H H 1 8.65484 . . . . . . . . 186 D H . 52005 1 38 . 1 . 1 37 37 ASP N N 15 119.87029 . . . . . . . . 186 D N . 52005 1 39 . 1 . 1 38 38 GLY H H 1 9.92039 . . . . . . . . 187 G H . 52005 1 40 . 1 . 1 38 38 GLY N N 15 111.04058 . . . . . . . . 187 G N . 52005 1 41 . 1 . 1 39 39 LYS H H 1 8.47286 . . . . . . . . 188 K H . 52005 1 42 . 1 . 1 39 39 LYS N N 15 122.25999 . . . . . . . . 188 K N . 52005 1 43 . 1 . 1 40 40 PHE H H 1 9.39405 . . . . . . . . 189 F H . 52005 1 44 . 1 . 1 40 40 PHE N N 15 119.73120 . . . . . . . . 189 F N . 52005 1 45 . 1 . 1 41 41 THR H H 1 8.30725 . . . . . . . . 190 T H . 52005 1 46 . 1 . 1 41 41 THR N N 15 114.00691 . . . . . . . . 190 T N . 52005 1 47 . 1 . 1 42 42 TYR H H 1 9.07646 . . . . . . . . 191 Y H . 52005 1 48 . 1 . 1 42 42 TYR N N 15 125.96101 . . . . . . . . 191 Y N . 52005 1 49 . 1 . 1 43 43 ILE H H 1 9.02758 . . . . . . . . 192 I H . 52005 1 50 . 1 . 1 43 43 ILE N N 15 122.79452 . . . . . . . . 192 I N . 52005 1 51 . 1 . 1 45 45 MET H H 1 8.58693 . . . . . . . . 194 M H . 52005 1 52 . 1 . 1 45 45 MET N N 15 122.68783 . . . . . . . . 194 M N . 52005 1 53 . 1 . 1 46 46 ASP H H 1 8.09586 . . . . . . . . 195 D H . 52005 1 54 . 1 . 1 46 46 ASP N N 15 118.73640 . . . . . . . . 195 D N . 52005 1 55 . 1 . 1 48 48 THR H H 1 8.23646 . . . . . . . . 197 T H . 52005 1 56 . 1 . 1 48 48 THR N N 15 110.77179 . . . . . . . . 197 T N . 52005 1 57 . 1 . 1 49 49 ARG H H 1 7.25450 . . . . . . . . 198 R H . 52005 1 58 . 1 . 1 49 49 ARG N N 15 118.18910 . . . . . . . . 198 R N . 52005 1 59 . 1 . 1 50 50 PHE H H 1 7.37857 . . . . . . . . 199 F H . 52005 1 60 . 1 . 1 50 50 PHE N N 15 118.97314 . . . . . . . . 199 F N . 52005 1 61 . 1 . 1 52 52 THR H H 1 8.06510 . . . . . . . . 201 T H . 52005 1 62 . 1 . 1 52 52 THR N N 15 113.34213 . . . . . . . . 201 T N . 52005 1 63 . 1 . 1 53 53 GLY H H 1 8.22618 . . . . . . . . 202 G H . 52005 1 64 . 1 . 1 53 53 GLY N N 15 111.67538 . . . . . . . . 202 G N . 52005 1 65 . 1 . 1 54 54 ASN H H 1 8.05023 . . . . . . . . 203 N H . 52005 1 66 . 1 . 1 54 54 ASN N N 15 119.63816 . . . . . . . . 203 N N . 52005 1 67 . 1 . 1 55 55 PHE H H 1 7.84123 . . . . . . . . 204 F H . 52005 1 68 . 1 . 1 55 55 PHE N N 15 119.57047 . . . . . . . . 204 F N . 52005 1 69 . 1 . 1 57 57 ALA H H 1 8.49130 . . . . . . . . 206 A H . 52005 1 70 . 1 . 1 57 57 ALA N N 15 124.04360 . . . . . . . . 206 A N . 52005 1 71 . 1 . 1 58 58 VAL H H 1 7.84351 . . . . . . . . 207 V H . 52005 1 72 . 1 . 1 58 58 VAL N N 15 120.24858 . . . . . . . . 207 V N . 52005 1 73 . 1 . 1 59 59 PHE H H 1 9.24858 . . . . . . . . 208 F H . 52005 1 74 . 1 . 1 59 59 PHE N N 15 124.45273 . . . . . . . . 208 F N . 52005 1 75 . 1 . 1 60 60 ALA H H 1 8.69979 . . . . . . . . 209 A H . 52005 1 76 . 1 . 1 60 60 ALA N N 15 122.39957 . . . . . . . . 209 A N . 52005 1 77 . 1 . 1 61 61 ARG H H 1 7.39745 . . . . . . . . 210 R H . 52005 1 78 . 1 . 1 61 61 ARG N N 15 110.51788 . . . . . . . . 210 R N . 52005 1 79 . 1 . 1 62 62 GLU H H 1 9.23806 . . . . . . . . 211 E H . 52005 1 80 . 1 . 1 62 62 GLU N N 15 117.12210 . . . . . . . . 211 E N . 52005 1 81 . 1 . 1 63 63 LYS H H 1 7.41313 . . . . . . . . 212 K H . 52005 1 82 . 1 . 1 63 63 LYS N N 15 114.61625 . . . . . . . . 212 K N . 52005 1 83 . 1 . 1 65 65 HIS H H 1 8.37527 . . . . . . . . 214 H H . 52005 1 84 . 1 . 1 65 65 HIS N N 15 114.04570 . . . . . . . . 214 H N . 52005 1 85 . 1 . 1 66 66 ALA H H 1 7.22843 . . . . . . . . 215 A H . 52005 1 86 . 1 . 1 66 66 ALA N N 15 122.98619 . . . . . . . . 215 A N . 52005 1 87 . 1 . 1 67 67 GLU H H 1 8.26376 . . . . . . . . 216 E H . 52005 1 88 . 1 . 1 67 67 GLU N N 15 118.34225 . . . . . . . . 216 E N . 52005 1 89 . 1 . 1 69 69 PHE H H 1 8.90782 . . . . . . . . 218 F H . 52005 1 90 . 1 . 1 69 69 PHE N N 15 117.52633 . . . . . . . . 218 F N . 52005 1 91 . 1 . 1 70 70 LEU H H 1 8.57648 . . . . . . . . 219 L H . 52005 1 92 . 1 . 1 70 70 LEU N N 15 124.57663 . . . . . . . . 219 L N . 52005 1 93 . 1 . 1 71 71 VAL H H 1 7.89005 . . . . . . . . 220 V H . 52005 1 94 . 1 . 1 71 71 VAL N N 15 119.14948 . . . . . . . . 220 V N . 52005 1 95 . 1 . 1 72 72 ASN H H 1 8.46732 . . . . . . . . 221 N H . 52005 1 96 . 1 . 1 72 72 ASN N N 15 120.84695 . . . . . . . . 221 N N . 52005 1 97 . 1 . 1 73 73 THR H H 1 8.12306 . . . . . . . . 222 T H . 52005 1 98 . 1 . 1 73 73 THR N N 15 115.47572 . . . . . . . . 222 T N . 52005 1 99 . 1 . 1 74 74 THR H H 1 8.87637 . . . . . . . . 223 T H . 52005 1 100 . 1 . 1 74 74 THR N N 15 115.40476 . . . . . . . . 223 T N . 52005 1 101 . 1 . 1 75 75 VAL H H 1 8.37144 . . . . . . . . 224 V H . 52005 1 102 . 1 . 1 75 75 VAL N N 15 121.81139 . . . . . . . . 224 V N . 52005 1 103 . 1 . 1 76 76 GLU H H 1 8.65371 . . . . . . . . 225 E H . 52005 1 104 . 1 . 1 76 76 GLU N N 15 128.94872 . . . . . . . . 225 E N . 52005 1 105 . 1 . 1 77 77 GLY H H 1 8.96987 . . . . . . . . 226 G H . 52005 1 106 . 1 . 1 77 77 GLY N N 15 117.16035 . . . . . . . . 226 G N . 52005 1 107 . 1 . 1 78 78 ASN H H 1 8.53585 . . . . . . . . 227 N H . 52005 1 108 . 1 . 1 78 78 ASN N N 15 125.50514 . . . . . . . . 227 N N . 52005 1 109 . 1 . 1 79 79 THR H H 1 8.06634 . . . . . . . . 228 T H . 52005 1 110 . 1 . 1 79 79 THR N N 15 116.39935 . . . . . . . . 228 T N . 52005 1 111 . 1 . 1 80 80 LEU H H 1 8.99244 . . . . . . . . 229 L H . 52005 1 112 . 1 . 1 80 80 LEU N N 15 127.74216 . . . . . . . . 229 L N . 52005 1 113 . 1 . 1 81 81 ILE H H 1 9.19855 . . . . . . . . 230 I H . 52005 1 114 . 1 . 1 81 81 ILE N N 15 125.21768 . . . . . . . . 230 I N . 52005 1 115 . 1 . 1 82 82 VAL H H 1 9.36638 . . . . . . . . 231 V H . 52005 1 116 . 1 . 1 82 82 VAL N N 15 128.53434 . . . . . . . . 231 V N . 52005 1 117 . 1 . 1 83 83 HIS H H 1 8.96375 . . . . . . . . 232 H H . 52005 1 118 . 1 . 1 83 83 HIS N N 15 128.86692 . . . . . . . . 232 H N . 52005 1 119 . 1 . 1 84 84 GLY H H 1 8.15096 . . . . . . . . 233 G H . 52005 1 120 . 1 . 1 84 84 GLY N N 15 113.01399 . . . . . . . . 233 G N . 52005 1 121 . 1 . 1 85 85 THR H H 1 7.11345 . . . . . . . . 234 T H . 52005 1 122 . 1 . 1 85 85 THR N N 15 107.59136 . . . . . . . . 234 T N . 52005 1 123 . 1 . 1 86 86 TYR H H 1 9.76602 . . . . . . . . 235 Y H . 52005 1 124 . 1 . 1 86 86 TYR N N 15 123.67196 . . . . . . . . 235 Y N . 52005 1 125 . 1 . 1 88 88 PHE H H 1 7.14318 . . . . . . . . 237 F H . 52005 1 126 . 1 . 1 88 88 PHE N N 15 114.86660 . . . . . . . . 237 F N . 52005 1 127 . 1 . 1 89 89 LEU H H 1 8.53854 . . . . . . . . 238 L H . 52005 1 128 . 1 . 1 89 89 LEU N N 15 119.40165 . . . . . . . . 238 L N . 52005 1 129 . 1 . 1 90 90 VAL H H 1 9.29668 . . . . . . . . 239 V H . 52005 1 130 . 1 . 1 90 90 VAL N N 15 122.97588 . . . . . . . . 239 V N . 52005 1 131 . 1 . 1 91 91 VAL H H 1 9.02655 . . . . . . . . 240 V H . 52005 1 132 . 1 . 1 91 91 VAL N N 15 126.80177 . . . . . . . . 240 V N . 52005 1 133 . 1 . 1 92 92 ARG H H 1 9.36166 . . . . . . . . 241 R H . 52005 1 134 . 1 . 1 92 92 ARG N N 15 125.75680 . . . . . . . . 241 R N . 52005 1 135 . 1 . 1 93 93 HIS H H 1 8.56508 . . . . . . . . 242 H H . 52005 1 136 . 1 . 1 93 93 HIS N N 15 123.93494 . . . . . . . . 242 H N . 52005 1 137 . 1 . 1 94 94 GLY H H 1 8.90359 . . . . . . . . 243 G H . 52005 1 138 . 1 . 1 94 94 GLY N N 15 118.70388 . . . . . . . . 243 G N . 52005 1 139 . 1 . 1 95 95 ASP H H 1 8.78999 . . . . . . . . 244 D H . 52005 1 140 . 1 . 1 95 95 ASP N N 15 126.54980 . . . . . . . . 244 D N . 52005 1 141 . 1 . 1 96 96 ASN H H 1 8.19220 . . . . . . . . 245 N H . 52005 1 142 . 1 . 1 96 96 ASN N N 15 119.14385 . . . . . . . . 245 N N . 52005 1 143 . 1 . 1 97 97 VAL H H 1 8.35049 . . . . . . . . 246 V H . 52005 1 144 . 1 . 1 97 97 VAL N N 15 122.74040 . . . . . . . . 246 V N . 52005 1 145 . 1 . 1 98 98 VAL H H 1 8.87664 . . . . . . . . 247 V H . 52005 1 146 . 1 . 1 98 98 VAL N N 15 126.16992 . . . . . . . . 247 V N . 52005 1 147 . 1 . 1 99 99 GLY H H 1 8.51786 . . . . . . . . 248 G H . 52005 1 148 . 1 . 1 99 99 GLY N N 15 114.84886 . . . . . . . . 248 G N . 52005 1 149 . 1 . 1 100 100 LEU H H 1 9.38667 . . . . . . . . 249 L H . 52005 1 150 . 1 . 1 100 100 LEU N N 15 123.91742 . . . . . . . . 249 L N . 52005 1 151 . 1 . 1 102 102 ARG H H 1 7.91738 . . . . . . . . 251 R H . 52005 1 152 . 1 . 1 102 102 ARG N N 15 127.81049 . . . . . . . . 251 R N . 52005 1 153 . 1 . 1 105 105 GLN H H 1 8.35442 . . . . . . . . 254 Q H . 52005 1 154 . 1 . 1 105 105 GLN N N 15 123.46599 . . . . . . . . 254 Q N . 52005 1 155 . 1 . 1 106 106 LYS H H 1 7.92818 . . . . . . . . 255 K H . 52005 1 156 . 1 . 1 106 106 LYS N N 15 128.11445 . . . . . . . . 255 K N . 52005 1 stop_ save_