data_51836 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51836 _Entry.Title ; Backbone (1HN, 15N, 13C) resonance assignments for the VirB9 C-terminal domain in the unbound state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-16 _Entry.Accession_date 2023-02-16 _Entry.Last_release_date 2023-02-16 _Entry.Original_release_date 2023-02-16 _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 'The assignments were carried out at low temperature: 280K' _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 Denize Favaro . C. . 0000-0001-5563-2548 51836 2 Angy Davalos . L. . . 51836 3 Roberto Salinas . K. . 0000-0003-1032-7683 51836 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute of Chemistry, University of Sao Paulo' . 51836 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51836 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 223 51836 '15N chemical shifts' 70 51836 '1H chemical shifts' 70 51836 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 . 51836 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N01 'NMR structure of the VirB9 - VirB7 complex' 51836 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51836 _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. . . 51836 1 2 Jose Rivera . D. . . 51836 1 3 Denize Favaro . C. . . 51836 1 4 Ronaldo Oliveira . J. . . 51836 1 5 Gustavo Carretero . P.B. . . 51836 1 6 Caroline Lacerda . D. . . 51836 1 7 Iolanda Cuccovia . M. . . 51836 1 8 Marcus Cardoso . V.C. . . 51836 1 9 Chuck Farah . S. . . 51836 1 10 Roberto 'Kopke Salinas' . . . . 51836 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51836 _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 yes _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 Monomer _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 VirB9 1 $entity_1 . . yes native yes no . . . 51836 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'VirB9 is part of the core complex of the Type IV Secretion System' 51836 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51836 _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 150 _Entity.Polymer_author_seq_details ; VirB9 residues 154 - 255 corresponding to the C-terminal domain. The first four amino acids (GSHM) are derived from the plasmid. ; _Entity.Ambiguous_conformational_states yes _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 present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'C-terminal domain' _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 'Temperature in which the NMR data was recorded: 280K' _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 . . . . . . . . . . . . . . 51836 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Type IV Secretion System subunit' 51836 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 . 51836 1 2 151 SER . 51836 1 3 152 HIS . 51836 1 4 153 MET . 51836 1 5 154 ASN . 51836 1 6 155 ALA . 51836 1 7 156 LYS . 51836 1 8 157 ILE . 51836 1 9 158 LEU . 51836 1 10 159 LYS . 51836 1 11 160 ASP . 51836 1 12 161 ARG . 51836 1 13 162 ARG . 51836 1 14 163 TYR . 51836 1 15 164 TYR . 51836 1 16 165 TYR . 51836 1 17 166 ASP . 51836 1 18 167 TYR . 51836 1 19 168 ASP . 51836 1 20 169 TYR . 51836 1 21 170 ALA . 51836 1 22 171 THR . 51836 1 23 172 ARG . 51836 1 24 173 THR . 51836 1 25 174 LYS . 51836 1 26 175 LYS . 51836 1 27 176 SER . 51836 1 28 177 TRP . 51836 1 29 178 LEU . 51836 1 30 179 ILE . 51836 1 31 180 PRO . 51836 1 32 181 SER . 51836 1 33 182 ARG . 51836 1 34 183 VAL . 51836 1 35 184 TYR . 51836 1 36 185 ASP . 51836 1 37 186 ASP . 51836 1 38 187 GLY . 51836 1 39 188 LYS . 51836 1 40 189 PHE . 51836 1 41 190 THR . 51836 1 42 191 TYR . 51836 1 43 192 ILE . 51836 1 44 193 ASN . 51836 1 45 194 MET . 51836 1 46 195 ASP . 51836 1 47 196 LEU . 51836 1 48 197 THR . 51836 1 49 198 ARG . 51836 1 50 199 PHE . 51836 1 51 200 PRO . 51836 1 52 201 THR . 51836 1 53 202 GLY . 51836 1 54 203 ASN . 51836 1 55 204 PHE . 51836 1 56 205 PRO . 51836 1 57 206 ALA . 51836 1 58 207 VAL . 51836 1 59 208 PHE . 51836 1 60 209 ALA . 51836 1 61 210 ARG . 51836 1 62 211 GLU . 51836 1 63 212 LYS . 51836 1 64 213 GLU . 51836 1 65 214 HIS . 51836 1 66 215 ALA . 51836 1 67 216 GLU . 51836 1 68 217 ASP . 51836 1 69 218 PHE . 51836 1 70 219 LEU . 51836 1 71 220 VAL . 51836 1 72 221 ASN . 51836 1 73 222 THR . 51836 1 74 223 THR . 51836 1 75 224 VAL . 51836 1 76 225 GLU . 51836 1 77 226 GLY . 51836 1 78 227 ASN . 51836 1 79 228 THR . 51836 1 80 229 LEU . 51836 1 81 230 ILE . 51836 1 82 231 VAL . 51836 1 83 232 HIS . 51836 1 84 233 GLY . 51836 1 85 234 THR . 51836 1 86 235 TYR . 51836 1 87 236 PRO . 51836 1 88 237 PHE . 51836 1 89 238 LEU . 51836 1 90 239 VAL . 51836 1 91 240 VAL . 51836 1 92 241 ARG . 51836 1 93 242 HIS . 51836 1 94 243 GLY . 51836 1 95 244 ASP . 51836 1 96 245 ASN . 51836 1 97 246 VAL . 51836 1 98 247 VAL . 51836 1 99 248 GLY . 51836 1 100 249 LEU . 51836 1 101 250 ARG . 51836 1 102 251 ARG . 51836 1 103 252 ASN . 51836 1 104 253 LYS . 51836 1 105 254 GLN . 51836 1 106 255 LYS . 51836 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 51836 1 . SER 2 2 51836 1 . HIS 3 3 51836 1 . MET 4 4 51836 1 . ASN 5 5 51836 1 . ALA 6 6 51836 1 . LYS 7 7 51836 1 . ILE 8 8 51836 1 . LEU 9 9 51836 1 . LYS 10 10 51836 1 . ASP 11 11 51836 1 . ARG 12 12 51836 1 . ARG 13 13 51836 1 . TYR 14 14 51836 1 . TYR 15 15 51836 1 . TYR 16 16 51836 1 . ASP 17 17 51836 1 . TYR 18 18 51836 1 . ASP 19 19 51836 1 . TYR 20 20 51836 1 . ALA 21 21 51836 1 . THR 22 22 51836 1 . ARG 23 23 51836 1 . THR 24 24 51836 1 . LYS 25 25 51836 1 . LYS 26 26 51836 1 . SER 27 27 51836 1 . TRP 28 28 51836 1 . LEU 29 29 51836 1 . ILE 30 30 51836 1 . PRO 31 31 51836 1 . SER 32 32 51836 1 . ARG 33 33 51836 1 . VAL 34 34 51836 1 . TYR 35 35 51836 1 . ASP 36 36 51836 1 . ASP 37 37 51836 1 . GLY 38 38 51836 1 . LYS 39 39 51836 1 . PHE 40 40 51836 1 . THR 41 41 51836 1 . TYR 42 42 51836 1 . ILE 43 43 51836 1 . ASN 44 44 51836 1 . MET 45 45 51836 1 . ASP 46 46 51836 1 . LEU 47 47 51836 1 . THR 48 48 51836 1 . ARG 49 49 51836 1 . PHE 50 50 51836 1 . PRO 51 51 51836 1 . THR 52 52 51836 1 . GLY 53 53 51836 1 . ASN 54 54 51836 1 . PHE 55 55 51836 1 . PRO 56 56 51836 1 . ALA 57 57 51836 1 . VAL 58 58 51836 1 . PHE 59 59 51836 1 . ALA 60 60 51836 1 . ARG 61 61 51836 1 . GLU 62 62 51836 1 . LYS 63 63 51836 1 . GLU 64 64 51836 1 . HIS 65 65 51836 1 . ALA 66 66 51836 1 . GLU 67 67 51836 1 . ASP 68 68 51836 1 . PHE 69 69 51836 1 . LEU 70 70 51836 1 . VAL 71 71 51836 1 . ASN 72 72 51836 1 . THR 73 73 51836 1 . THR 74 74 51836 1 . VAL 75 75 51836 1 . GLU 76 76 51836 1 . GLY 77 77 51836 1 . ASN 78 78 51836 1 . THR 79 79 51836 1 . LEU 80 80 51836 1 . ILE 81 81 51836 1 . VAL 82 82 51836 1 . HIS 83 83 51836 1 . GLY 84 84 51836 1 . THR 85 85 51836 1 . TYR 86 86 51836 1 . PRO 87 87 51836 1 . PHE 88 88 51836 1 . LEU 89 89 51836 1 . VAL 90 90 51836 1 . VAL 91 91 51836 1 . ARG 92 92 51836 1 . HIS 93 93 51836 1 . GLY 94 94 51836 1 . ASP 95 95 51836 1 . ASN 96 96 51836 1 . VAL 97 97 51836 1 . VAL 98 98 51836 1 . GLY 99 99 51836 1 . LEU 100 100 51836 1 . ARG 101 101 51836 1 . ARG 102 102 51836 1 . ASN 103 103 51836 1 . LYS 104 104 51836 1 . GLN 105 105 51836 1 . LYS 106 106 51836 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 51836 _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 . 346 organism . 'Xanthomonas axonopodis pv. citri' 'Xanthomonas citri' . . Bacteria . Xanthomonas citri 306 . . . . . . . . . . VirB9 . 51836 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 51836 _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) RIL' . . plasmid . . pET28a . . . 51836 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51836 _Sample.ID 1 _Sample.Name 'VirB9 C-terminal domain' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Unbound state' _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 VirB9 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 51836 1 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 51836 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 51836 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR sample' _Sample_condition_list.Details 'Sodium acetate pH 5.0, 50 mM NaCl, 280K' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.07 0.01 M 51836 1 pH 5.0 0.2 pH 51836 1 pressure 1 . atm 51836 1 temperature 280 1 K 51836 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51836 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.4 _Software.DOI . _Software.Details 'CCPNMR Analysis v. 2.4' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51836 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 51836 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800 MHz' _NMR_spectrometer.Details 'Solution NMR' _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 51836 _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 . . . . . . . . . . . . . . . . . 51836 1 2 '3D CBCA(CO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51836 1 3 '3D HNCACB' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51836 1 4 '3D C(CO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51836 1 5 '3D HNCO' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51836 1 6 '3D HN(CA)CO' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51836 1 7 '3D HNCA' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51836 1 8 '3D HN(CO)CA' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51836 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_hsqc_8.tar.gz . 'NMR experiment directory' . . 51836 1 2 '3D CBCA(CO)NH' deposition_CBCAcoNH_9.tar.gz . 'NMR experiment directory' . . 51836 1 3 '3D HNCACB' deposition_HNCACB_42.tar.gz . 'NMR experiment directory' . . 51836 1 4 '3D C(CO)NH' deposition_CCcoNH_45.tar.gz . 'NMR experiment directory' . . 51836 1 5 '3D HNCO' deposition_HNCO_12.tar.gz . 'NMR experiment directory' . . 51836 1 6 '3D HN(CA)CO' deposition_HNcaCO_43.tar.gz . 'NMR experiment directory' . . 51836 1 7 '3D HNCA' deposition_HNCA_6.tar.gz . 'NMR experiment directory' . . 51836 1 8 '3D HN(CO)CA' deposition_HNcoCA_13.tar.gz . 'NMR experiment directory' . . 51836 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 51836 _Computing_platform.ID 1 _Computing_platform.Name 'Local workstation' _Computing_platform.Reference_ID . _Computing_platform.Site 'University of Sao Paulo' _Computing_platform.Site_reference_ID . _Computing_platform.Details 'The data was processed and analyzed in our local workstations' 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 51836 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name H2O _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 na 'methyl carbon' . . . . ppm 0.0 internal indirect 0.251449530 . . . . . 51836 1 H 1 water protons . . . . ppm 4.945 internal direct 1 . . . . . 51836 1 N 15 na nitrogen . . . . ppm 0.0 internal indirect 0.101329118 . . . . . 51836 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 51836 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone (1HN, 15N, 13C ) chemical shift assignments for VirB9 C-terminal domain' _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' . . . 51836 1 2 '3D CBCA(CO)NH' . . . 51836 1 3 '3D HNCACB' . . . 51836 1 4 '3D C(CO)NH' . . . 51836 1 5 '3D HNCO' . . . 51836 1 6 '3D HN(CA)CO' . . . 51836 1 7 '3D HNCA' . . . 51836 1 8 '3D HN(CO)CA' . . . 51836 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 . . 51836 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 1 1 GLY C C 13 170.182 0.006 . 1 . . . . . 150 GLY C . 51836 1 2 . 1 . 1 1 1 GLY CA C 13 43.225 0.023 . 1 . . . . . 150 GLY CA . 51836 1 3 . 1 . 1 2 2 SER H H 1 8.736 0.002 . 1 . . . . . 151 SER H . 51836 1 4 . 1 . 1 2 2 SER C C 13 174.401 0.022 . 1 . . . . . 151 SER C . 51836 1 5 . 1 . 1 2 2 SER CA C 13 58.271 0.022 . 1 . . . . . 151 SER CA . 51836 1 6 . 1 . 1 2 2 SER CB C 13 64.143 0.000 . 1 . . . . . 151 SER CB . 51836 1 7 . 1 . 1 2 2 SER N N 15 115.537 0.011 . 1 . . . . . 151 SER N . 51836 1 8 . 1 . 1 3 3 HIS H H 1 8.826 0.002 . 1 . . . . . 152 HIS H . 51836 1 9 . 1 . 1 3 3 HIS C C 13 174.449 0.007 . 1 . . . . . 152 HIS C . 51836 1 10 . 1 . 1 3 3 HIS CA C 13 55.499 0.025 . 1 . . . . . 152 HIS CA . 51836 1 11 . 1 . 1 3 3 HIS CB C 13 28.849 0.024 . 1 . . . . . 152 HIS CB . 51836 1 12 . 1 . 1 3 3 HIS N N 15 120.960 0.015 . 1 . . . . . 152 HIS N . 51836 1 13 . 1 . 1 4 4 MET H H 1 8.536 0.002 . 1 . . . . . 153 MET H . 51836 1 14 . 1 . 1 4 4 MET C C 13 175.804 0.015 . 1 . . . . . 153 MET C . 51836 1 15 . 1 . 1 4 4 MET CA C 13 55.534 0.020 . 1 . . . . . 153 MET CA . 51836 1 16 . 1 . 1 4 4 MET CB C 13 32.456 0.058 . 1 . . . . . 153 MET CB . 51836 1 17 . 1 . 1 4 4 MET N N 15 122.163 0.012 . 1 . . . . . 153 MET N . 51836 1 18 . 1 . 1 5 5 ASN H H 1 8.624 0.002 . 1 . . . . . 154 ASN H . 51836 1 19 . 1 . 1 5 5 ASN C C 13 174.889 0.011 . 1 . . . . . 154 ASN C . 51836 1 20 . 1 . 1 5 5 ASN CA C 13 55.732 0.000 . 1 . . . . . 154 ASN CA . 51836 1 21 . 1 . 1 5 5 ASN CB C 13 38.636 0.035 . 1 . . . . . 154 ASN CB . 51836 1 22 . 1 . 1 5 5 ASN N N 15 120.877 0.011 . 1 . . . . . 154 ASN N . 51836 1 23 . 1 . 1 6 6 ALA H H 1 8.370 0.001 . 1 . . . . . 155 ALA H . 51836 1 24 . 1 . 1 6 6 ALA C C 13 177.723 0.005 . 1 . . . . . 155 ALA C . 51836 1 25 . 1 . 1 6 6 ALA CA C 13 52.715 0.023 . 1 . . . . . 155 ALA CA . 51836 1 26 . 1 . 1 6 6 ALA CB C 13 19.144 0.000 . 1 . . . . . 155 ALA CB . 51836 1 27 . 1 . 1 6 6 ALA N N 15 124.861 0.011 . 1 . . . . . 155 ALA N . 51836 1 28 . 1 . 1 7 7 LYS H H 1 8.353 0.001 . 1 . . . . . 156 LYS H . 51836 1 29 . 1 . 1 7 7 LYS C C 13 176.574 0.031 . 1 . . . . . 156 LYS C . 51836 1 30 . 1 . 1 7 7 LYS CA C 13 56.537 0.013 . 1 . . . . . 156 LYS CA . 51836 1 31 . 1 . 1 7 7 LYS CB C 13 32.697 0.018 . 1 . . . . . 156 LYS CB . 51836 1 32 . 1 . 1 7 7 LYS N N 15 120.799 0.010 . 1 . . . . . 156 LYS N . 51836 1 33 . 1 . 1 8 8 ILE H H 1 8.164 0.001 . 1 . . . . . 157 ILE H . 51836 1 34 . 1 . 1 8 8 ILE C C 13 176.238 0.030 . 1 . . . . . 157 ILE C . 51836 1 35 . 1 . 1 8 8 ILE CA C 13 61.085 0.009 . 1 . . . . . 157 ILE CA . 51836 1 36 . 1 . 1 8 8 ILE CB C 13 38.246 0.049 . 1 . . . . . 157 ILE CB . 51836 1 37 . 1 . 1 8 8 ILE N N 15 122.626 0.012 . 1 . . . . . 157 ILE N . 51836 1 38 . 1 . 1 9 9 LEU H H 1 8.394 0.002 . 1 . . . . . 158 LEU H . 51836 1 39 . 1 . 1 9 9 LEU C C 13 177.124 0.032 . 1 . . . . . 158 LEU C . 51836 1 40 . 1 . 1 9 9 LEU CA C 13 54.989 0.017 . 1 . . . . . 158 LEU CA . 51836 1 41 . 1 . 1 9 9 LEU CB C 13 42.082 0.017 . 1 . . . . . 158 LEU CB . 51836 1 42 . 1 . 1 9 9 LEU N N 15 127.238 0.017 . 1 . . . . . 158 LEU N . 51836 1 43 . 1 . 1 10 10 LYS H H 1 8.325 0.001 . 1 . . . . . 159 LYS H . 51836 1 44 . 1 . 1 10 10 LYS C C 13 176.156 0.018 . 1 . . . . . 159 LYS C . 51836 1 45 . 1 . 1 10 10 LYS CA C 13 56.413 0.064 . 1 . . . . . 159 LYS CA . 51836 1 46 . 1 . 1 10 10 LYS CB C 13 32.893 0.039 . 1 . . . . . 159 LYS CB . 51836 1 47 . 1 . 1 10 10 LYS N N 15 122.400 0.018 . 1 . . . . . 159 LYS N . 51836 1 48 . 1 . 1 11 11 ASP H H 1 8.346 0.002 . 1 . . . . . 160 ASP H . 51836 1 49 . 1 . 1 11 11 ASP C C 13 175.811 0.028 . 1 . . . . . 160 ASP C . 51836 1 50 . 1 . 1 11 11 ASP CA C 13 56.617 0.000 . 1 . . . . . 160 ASP CA . 51836 1 51 . 1 . 1 11 11 ASP CB C 13 40.876 0.053 . 1 . . . . . 160 ASP CB . 51836 1 52 . 1 . 1 11 11 ASP N N 15 121.398 0.031 . 1 . . . . . 160 ASP N . 51836 1 53 . 1 . 1 12 12 ARG H H 1 8.310 0.002 . 1 . . . . . 161 ARG H . 51836 1 54 . 1 . 1 12 12 ARG C C 13 175.334 0.000 . 1 . . . . . 161 ARG C . 51836 1 55 . 1 . 1 12 12 ARG CA C 13 56.238 0.000 . 1 . . . . . 161 ARG CA . 51836 1 56 . 1 . 1 12 12 ARG CB C 13 30.534 0.000 . 1 . . . . . 161 ARG CB . 51836 1 57 . 1 . 1 12 12 ARG N N 15 121.938 0.043 . 1 . . . . . 161 ARG N . 51836 1 58 . 1 . 1 21 21 ALA C C 13 178.238 0.028 . 1 . . . . . 170 ALA C . 51836 1 59 . 1 . 1 21 21 ALA CA C 13 53.206 0.000 . 1 . . . . . 170 ALA CA . 51836 1 60 . 1 . 1 21 21 ALA CB C 13 19.002 0.071 . 1 . . . . . 170 ALA CB . 51836 1 61 . 1 . 1 22 22 THR H H 1 7.939 0.003 . 1 . . . . . 171 THR H . 51836 1 62 . 1 . 1 22 22 THR C C 13 174.502 0.000 . 1 . . . . . 171 THR C . 51836 1 63 . 1 . 1 22 22 THR CA C 13 62.492 0.011 . 1 . . . . . 171 THR CA . 51836 1 64 . 1 . 1 22 22 THR CB C 13 69.538 0.085 . 1 . . . . . 171 THR CB . 51836 1 65 . 1 . 1 22 22 THR N N 15 113.677 0.022 . 1 . . . . . 171 THR N . 51836 1 66 . 1 . 1 23 23 ARG H H 1 8.358 0.002 . 1 . . . . . 172 ARG H . 51836 1 67 . 1 . 1 23 23 ARG C C 13 176.368 0.009 . 1 . . . . . 172 ARG C . 51836 1 68 . 1 . 1 23 23 ARG CA C 13 56.755 0.120 . 1 . . . . . 172 ARG CA . 51836 1 69 . 1 . 1 23 23 ARG CB C 13 30.286 0.090 . 1 . . . . . 172 ARG CB . 51836 1 70 . 1 . 1 23 23 ARG N N 15 123.407 0.061 . 1 . . . . . 172 ARG N . 51836 1 71 . 1 . 1 24 24 THR H H 1 8.063 0.002 . 1 . . . . . 173 THR H . 51836 1 72 . 1 . 1 24 24 THR C C 13 174.147 0.051 . 1 . . . . . 173 THR C . 51836 1 73 . 1 . 1 24 24 THR CA C 13 61.804 0.093 . 1 . . . . . 173 THR CA . 51836 1 74 . 1 . 1 24 24 THR CB C 13 69.984 0.031 . 1 . . . . . 173 THR CB . 51836 1 75 . 1 . 1 24 24 THR N N 15 114.655 0.020 . 1 . . . . . 173 THR N . 51836 1 76 . 1 . 1 25 25 LYS H H 1 8.382 0.005 . 1 . . . . . 174 LYS H . 51836 1 77 . 1 . 1 25 25 LYS C C 13 176.362 0.000 . 1 . . . . . 174 LYS C . 51836 1 78 . 1 . 1 25 25 LYS CA C 13 56.251 0.000 . 1 . . . . . 174 LYS CA . 51836 1 79 . 1 . 1 25 25 LYS CB C 13 32.819 0.000 . 1 . . . . . 174 LYS CB . 51836 1 80 . 1 . 1 25 25 LYS N N 15 123.925 0.047 . 1 . . . . . 174 LYS N . 51836 1 81 . 1 . 1 26 26 LYS C C 13 176.539 0.000 . 1 . . . . . 175 LYS C . 51836 1 82 . 1 . 1 26 26 LYS CA C 13 56.362 0.048 . 1 . . . . . 175 LYS CA . 51836 1 83 . 1 . 1 26 26 LYS CB C 13 32.565 0.000 . 1 . . . . . 175 LYS CB . 51836 1 84 . 1 . 1 27 27 SER H H 1 8.383 0.004 . 1 . . . . . 176 SER H . 51836 1 85 . 1 . 1 27 27 SER CA C 13 58.585 0.000 . 1 . . . . . 176 SER CA . 51836 1 86 . 1 . 1 27 27 SER CB C 13 63.922 0.000 . 1 . . . . . 176 SER CB . 51836 1 87 . 1 . 1 27 27 SER N N 15 116.228 0.024 . 1 . . . . . 176 SER N . 51836 1 88 . 1 . 1 36 36 ASP C C 13 174.484 0.001 . 1 . . . . . 185 ASP C . 51836 1 89 . 1 . 1 36 36 ASP CA C 13 53.312 0.074 . 1 . . . . . 185 ASP CA . 51836 1 90 . 1 . 1 36 36 ASP CB C 13 47.473 0.000 . 1 . . . . . 185 ASP CB . 51836 1 91 . 1 . 1 37 37 ASP H H 1 8.719 0.003 . 1 . . . . . 186 ASP H . 51836 1 92 . 1 . 1 37 37 ASP C C 13 178.619 0.008 . 1 . . . . . 186 ASP C . 51836 1 93 . 1 . 1 37 37 ASP CA C 13 51.703 0.000 . 1 . . . . . 186 ASP CA . 51836 1 94 . 1 . 1 37 37 ASP CB C 13 42.445 0.043 . 1 . . . . . 186 ASP CB . 51836 1 95 . 1 . 1 37 37 ASP N N 15 119.815 0.010 . 1 . . . . . 186 ASP N . 51836 1 96 . 1 . 1 38 38 GLY H H 1 10.103 0.006 . 1 . . . . . 187 GLY H . 51836 1 97 . 1 . 1 38 38 GLY C C 13 172.964 0.010 . 1 . . . . . 187 GLY C . 51836 1 98 . 1 . 1 38 38 GLY CA C 13 52.044 0.000 . 1 . . . . . 187 GLY CA . 51836 1 99 . 1 . 1 38 38 GLY N N 15 111.455 0.019 . 1 . . . . . 187 GLY N . 51836 1 100 . 1 . 1 39 39 LYS H H 1 8.557 0.001 . 1 . . . . . 188 LYS H . 51836 1 101 . 1 . 1 39 39 LYS C C 13 174.825 0.046 . 1 . . . . . 188 LYS C . 51836 1 102 . 1 . 1 39 39 LYS CA C 13 57.929 0.003 . 1 . . . . . 188 LYS CA . 51836 1 103 . 1 . 1 39 39 LYS CB C 13 34.405 0.071 . 1 . . . . . 188 LYS CB . 51836 1 104 . 1 . 1 39 39 LYS N N 15 122.392 0.016 . 1 . . . . . 188 LYS N . 51836 1 105 . 1 . 1 40 40 PHE H H 1 9.454 0.002 . 1 . . . . . 189 PHE H . 51836 1 106 . 1 . 1 40 40 PHE C C 13 174.225 0.013 . 1 . . . . . 189 PHE C . 51836 1 107 . 1 . 1 40 40 PHE CA C 13 53.578 0.019 . 1 . . . . . 189 PHE CA . 51836 1 108 . 1 . 1 40 40 PHE CB C 13 40.801 0.026 . 1 . . . . . 189 PHE CB . 51836 1 109 . 1 . 1 40 40 PHE N N 15 119.946 0.020 . 1 . . . . . 189 PHE N . 51836 1 110 . 1 . 1 41 41 THR H H 1 8.458 0.003 . 1 . . . . . 190 THR H . 51836 1 111 . 1 . 1 41 41 THR C C 13 171.430 0.005 . 1 . . . . . 190 THR C . 51836 1 112 . 1 . 1 41 41 THR CA C 13 61.953 0.018 . 1 . . . . . 190 THR CA . 51836 1 113 . 1 . 1 41 41 THR CB C 13 69.917 0.065 . 1 . . . . . 190 THR CB . 51836 1 114 . 1 . 1 41 41 THR N N 15 113.650 0.013 . 1 . . . . . 190 THR N . 51836 1 115 . 1 . 1 42 42 TYR H H 1 9.137 0.008 . 1 . . . . . 191 TYR H . 51836 1 116 . 1 . 1 42 42 TYR C C 13 174.485 0.001 . 1 . . . . . 191 TYR C . 51836 1 117 . 1 . 1 42 42 TYR CA C 13 56.762 0.000 . 1 . . . . . 191 TYR CA . 51836 1 118 . 1 . 1 42 42 TYR CB C 13 39.118 0.040 . 1 . . . . . 191 TYR CB . 51836 1 119 . 1 . 1 42 42 TYR N N 15 125.710 0.066 . 1 . . . . . 191 TYR N . 51836 1 120 . 1 . 1 43 43 ILE H H 1 9.144 0.002 . 1 . . . . . 192 ILE H . 51836 1 121 . 1 . 1 43 43 ILE CA C 13 60.411 0.000 . 1 . . . . . 192 ILE CA . 51836 1 122 . 1 . 1 43 43 ILE CB C 13 39.322 0.000 . 1 . . . . . 192 ILE CB . 51836 1 123 . 1 . 1 43 43 ILE N N 15 123.139 0.022 . 1 . . . . . 192 ILE N . 51836 1 124 . 1 . 1 47 47 LEU C C 13 178.771 0.011 . 1 . . . . . 196 LEU C . 51836 1 125 . 1 . 1 47 47 LEU CA C 13 56.183 0.043 . 1 . . . . . 196 LEU CA . 51836 1 126 . 1 . 1 47 47 LEU CB C 13 40.704 0.000 . 1 . . . . . 196 LEU CB . 51836 1 127 . 1 . 1 48 48 THR H H 1 8.272 0.003 . 1 . . . . . 197 THR H . 51836 1 128 . 1 . 1 48 48 THR C C 13 175.610 0.000 . 1 . . . . . 197 THR C . 51836 1 129 . 1 . 1 48 48 THR CA C 13 64.195 0.000 . 1 . . . . . 197 THR CA . 51836 1 130 . 1 . 1 48 48 THR CB C 13 69.125 0.000 . 1 . . . . . 197 THR CB . 51836 1 131 . 1 . 1 48 48 THR N N 15 112.031 0.053 . 1 . . . . . 197 THR N . 51836 1 132 . 1 . 1 51 51 PRO C C 13 177.187 0.002 . 1 . . . . . 200 PRO C . 51836 1 133 . 1 . 1 51 51 PRO CA C 13 31.972 0.000 . 1 . . . . . 200 PRO CA . 51836 1 134 . 1 . 1 51 51 PRO CB C 13 31.803 0.004 . 1 . . . . . 200 PRO CB . 51836 1 135 . 1 . 1 52 52 THR H H 1 8.197 0.002 . 1 . . . . . 201 THR H . 51836 1 136 . 1 . 1 52 52 THR C C 13 175.569 0.034 . 1 . . . . . 201 THR C . 51836 1 137 . 1 . 1 52 52 THR CA C 13 62.911 0.149 . 1 . . . . . 201 THR CA . 51836 1 138 . 1 . 1 52 52 THR CB C 13 69.106 0.070 . 1 . . . . . 201 THR CB . 51836 1 139 . 1 . 1 52 52 THR N N 15 113.099 0.024 . 1 . . . . . 201 THR N . 51836 1 140 . 1 . 1 53 53 GLY H H 1 8.349 0.005 . 1 . . . . . 202 GLY H . 51836 1 141 . 1 . 1 53 53 GLY C C 13 173.509 0.042 . 1 . . . . . 202 GLY C . 51836 1 142 . 1 . 1 53 53 GLY CA C 13 45.360 0.061 . 1 . . . . . 202 GLY CA . 51836 1 143 . 1 . 1 53 53 GLY N N 15 111.662 0.025 . 1 . . . . . 202 GLY N . 51836 1 144 . 1 . 1 54 54 ASN H H 1 8.162 0.001 . 1 . . . . . 203 ASN H . 51836 1 145 . 1 . 1 54 54 ASN C C 13 173.613 0.010 . 1 . . . . . 203 ASN C . 51836 1 146 . 1 . 1 54 54 ASN CA C 13 51.986 0.045 . 1 . . . . . 203 ASN CA . 51836 1 147 . 1 . 1 54 54 ASN CB C 13 38.257 0.008 . 1 . . . . . 203 ASN CB . 51836 1 148 . 1 . 1 54 54 ASN N N 15 119.764 0.011 . 1 . . . . . 203 ASN N . 51836 1 149 . 1 . 1 55 55 PHE H H 1 7.889 0.003 . 1 . . . . . 204 PHE H . 51836 1 150 . 1 . 1 55 55 PHE CA C 13 56.201 0.000 . 1 . . . . . 204 PHE CA . 51836 1 151 . 1 . 1 55 55 PHE CB C 13 36.833 0.000 . 1 . . . . . 204 PHE CB . 51836 1 152 . 1 . 1 55 55 PHE N N 15 119.336 0.011 . 1 . . . . . 204 PHE N . 51836 1 153 . 1 . 1 56 56 PRO C C 13 173.354 0.010 . 1 . . . . . 205 PRO C . 51836 1 154 . 1 . 1 56 56 PRO CA C 13 63.425 0.000 . 1 . . . . . 205 PRO CA . 51836 1 155 . 1 . 1 56 56 PRO CB C 13 32.457 0.050 . 1 . . . . . 205 PRO CB . 51836 1 156 . 1 . 1 57 57 ALA H H 1 8.579 0.002 . 1 . . . . . 206 ALA H . 51836 1 157 . 1 . 1 57 57 ALA C C 13 175.538 0.000 . 1 . . . . . 206 ALA C . 51836 1 158 . 1 . 1 57 57 ALA CA C 13 50.894 0.009 . 1 . . . . . 206 ALA CA . 51836 1 159 . 1 . 1 57 57 ALA CB C 13 21.574 0.000 . 1 . . . . . 206 ALA CB . 51836 1 160 . 1 . 1 57 57 ALA N N 15 124.395 0.014 . 1 . . . . . 206 ALA N . 51836 1 161 . 1 . 1 58 58 VAL C C 13 172.606 0.000 . 1 . . . . . 207 VAL C . 51836 1 162 . 1 . 1 58 58 VAL CA C 13 61.481 0.000 . 1 . . . . . 207 VAL CA . 51836 1 163 . 1 . 1 58 58 VAL CB C 13 32.511 0.024 . 1 . . . . . 207 VAL CB . 51836 1 164 . 1 . 1 59 59 PHE H H 1 9.337 0.002 . 1 . . . . . 208 PHE H . 51836 1 165 . 1 . 1 59 59 PHE C C 13 173.867 0.048 . 1 . . . . . 208 PHE C . 51836 1 166 . 1 . 1 59 59 PHE CA C 13 54.655 0.021 . 1 . . . . . 208 PHE CA . 51836 1 167 . 1 . 1 59 59 PHE CB C 13 42.377 0.072 . 1 . . . . . 208 PHE CB . 51836 1 168 . 1 . 1 59 59 PHE N N 15 124.385 0.017 . 1 . . . . . 208 PHE N . 51836 1 169 . 1 . 1 60 60 ALA H H 1 8.753 0.002 . 1 . . . . . 209 ALA H . 51836 1 170 . 1 . 1 60 60 ALA C C 13 174.414 0.010 . 1 . . . . . 209 ALA C . 51836 1 171 . 1 . 1 60 60 ALA CA C 13 49.884 0.062 . 1 . . . . . 209 ALA CA . 51836 1 172 . 1 . 1 60 60 ALA CB C 13 24.627 0.081 . 1 . . . . . 209 ALA CB . 51836 1 173 . 1 . 1 60 60 ALA N N 15 122.612 0.020 . 1 . . . . . 209 ALA N . 51836 1 174 . 1 . 1 61 61 ARG H H 1 7.406 0.002 . 1 . . . . . 210 ARG H . 51836 1 175 . 1 . 1 61 61 ARG C C 13 176.200 0.030 . 1 . . . . . 210 ARG C . 51836 1 176 . 1 . 1 61 61 ARG CA C 13 55.082 0.041 . 1 . . . . . 210 ARG CA . 51836 1 177 . 1 . 1 61 61 ARG CB C 13 33.846 0.064 . 1 . . . . . 210 ARG CB . 51836 1 178 . 1 . 1 61 61 ARG N N 15 109.577 0.040 . 1 . . . . . 210 ARG N . 51836 1 179 . 1 . 1 62 62 GLU H H 1 9.307 0.002 . 1 . . . . . 211 GLU H . 51836 1 180 . 1 . 1 62 62 GLU C C 13 176.251 0.047 . 1 . . . . . 211 GLU C . 51836 1 181 . 1 . 1 62 62 GLU CA C 13 57.130 0.036 . 1 . . . . . 211 GLU CA . 51836 1 182 . 1 . 1 62 62 GLU CB C 13 30.887 0.057 . 1 . . . . . 211 GLU CB . 51836 1 183 . 1 . 1 62 62 GLU N N 15 116.083 0.033 . 1 . . . . . 211 GLU N . 51836 1 184 . 1 . 1 63 63 LYS H H 1 7.402 0.003 . 1 . . . . . 212 LYS H . 51836 1 185 . 1 . 1 63 63 LYS C C 13 175.537 0.013 . 1 . . . . . 212 LYS C . 51836 1 186 . 1 . 1 63 63 LYS CA C 13 36.129 0.098 . 1 . . . . . 212 LYS CA . 51836 1 187 . 1 . 1 63 63 LYS N N 15 114.590 0.036 . 1 . . . . . 212 LYS N . 51836 1 188 . 1 . 1 64 64 GLU H H 1 8.775 0.002 . 1 . . . . . 213 GLU H . 51836 1 189 . 1 . 1 64 64 GLU C C 13 176.914 0.004 . 1 . . . . . 213 GLU C . 51836 1 190 . 1 . 1 64 64 GLU CA C 13 59.686 0.099 . 1 . . . . . 213 GLU CA . 51836 1 191 . 1 . 1 64 64 GLU CB C 13 29.425 0.031 . 1 . . . . . 213 GLU CB . 51836 1 192 . 1 . 1 64 64 GLU N N 15 121.517 0.026 . 1 . . . . . 213 GLU N . 51836 1 193 . 1 . 1 65 65 HIS H H 1 8.639 0.002 . 1 . . . . . 214 HIS H . 51836 1 194 . 1 . 1 65 65 HIS C C 13 173.533 0.016 . 1 . . . . . 214 HIS C . 51836 1 195 . 1 . 1 65 65 HIS CA C 13 59.661 0.000 . 1 . . . . . 214 HIS CA . 51836 1 196 . 1 . 1 65 65 HIS CB C 13 27.559 0.076 . 1 . . . . . 214 HIS CB . 51836 1 197 . 1 . 1 65 65 HIS N N 15 113.863 0.014 . 1 . . . . . 214 HIS N . 51836 1 198 . 1 . 1 66 66 ALA H H 1 7.234 0.001 . 1 . . . . . 215 ALA H . 51836 1 199 . 1 . 1 66 66 ALA C C 13 175.424 0.035 . 1 . . . . . 215 ALA C . 51836 1 200 . 1 . 1 66 66 ALA CA C 13 54.525 0.000 . 1 . . . . . 215 ALA CA . 51836 1 201 . 1 . 1 66 66 ALA CB C 13 21.440 0.081 . 1 . . . . . 215 ALA CB . 51836 1 202 . 1 . 1 66 66 ALA N N 15 122.914 0.015 . 1 . . . . . 215 ALA N . 51836 1 203 . 1 . 1 67 67 GLU H H 1 8.420 0.001 . 1 . . . . . 216 GLU H . 51836 1 204 . 1 . 1 67 67 GLU C C 13 175.988 0.094 . 1 . . . . . 216 GLU C . 51836 1 205 . 1 . 1 67 67 GLU CA C 13 56.558 0.017 . 1 . . . . . 216 GLU CA . 51836 1 206 . 1 . 1 67 67 GLU CB C 13 30.057 0.039 . 1 . . . . . 216 GLU CB . 51836 1 207 . 1 . 1 67 67 GLU N N 15 118.455 0.009 . 1 . . . . . 216 GLU N . 51836 1 208 . 1 . 1 68 68 ASP H H 1 8.335 0.004 . 1 . . . . . 217 ASP H . 51836 1 209 . 1 . 1 68 68 ASP C C 13 176.731 0.033 . 1 . . . . . 217 ASP C . 51836 1 210 . 1 . 1 68 68 ASP CA C 13 53.665 0.015 . 1 . . . . . 217 ASP CA . 51836 1 211 . 1 . 1 68 68 ASP CB C 13 42.043 0.000 . 1 . . . . . 217 ASP CB . 51836 1 212 . 1 . 1 68 68 ASP N N 15 122.345 0.015 . 1 . . . . . 217 ASP N . 51836 1 213 . 1 . 1 69 69 PHE H H 1 8.997 0.002 . 1 . . . . . 218 PHE H . 51836 1 214 . 1 . 1 69 69 PHE C C 13 173.725 0.020 . 1 . . . . . 218 PHE C . 51836 1 215 . 1 . 1 69 69 PHE CA C 13 55.077 0.062 . 1 . . . . . 218 PHE CA . 51836 1 216 . 1 . 1 69 69 PHE CB C 13 41.363 0.081 . 1 . . . . . 218 PHE CB . 51836 1 217 . 1 . 1 69 69 PHE N N 15 117.478 0.028 . 1 . . . . . 218 PHE N . 51836 1 218 . 1 . 1 70 70 LEU H H 1 8.733 0.002 . 1 . . . . . 219 LEU H . 51836 1 219 . 1 . 1 70 70 LEU C C 13 177.295 0.019 . 1 . . . . . 219 LEU C . 51836 1 220 . 1 . 1 70 70 LEU CA C 13 56.092 0.060 . 1 . . . . . 219 LEU CA . 51836 1 221 . 1 . 1 70 70 LEU CB C 13 42.908 0.073 . 1 . . . . . 219 LEU CB . 51836 1 222 . 1 . 1 70 70 LEU N N 15 124.556 0.012 . 1 . . . . . 219 LEU N . 51836 1 223 . 1 . 1 71 71 VAL H H 1 8.079 0.003 . 1 . . . . . 220 VAL H . 51836 1 224 . 1 . 1 71 71 VAL C C 13 174.538 0.018 . 1 . . . . . 220 VAL C . 51836 1 225 . 1 . 1 71 71 VAL CA C 13 59.303 0.025 . 1 . . . . . 220 VAL CA . 51836 1 226 . 1 . 1 71 71 VAL CB C 13 33.571 0.000 . 1 . . . . . 220 VAL CB . 51836 1 227 . 1 . 1 71 71 VAL N N 15 119.381 0.038 . 1 . . . . . 220 VAL N . 51836 1 228 . 1 . 1 72 72 ASN H H 1 8.574 0.002 . 1 . . . . . 221 ASN H . 51836 1 229 . 1 . 1 72 72 ASN C C 13 175.075 0.038 . 1 . . . . . 221 ASN C . 51836 1 230 . 1 . 1 72 72 ASN CA C 13 53.750 0.033 . 1 . . . . . 221 ASN CA . 51836 1 231 . 1 . 1 72 72 ASN CB C 13 38.949 0.038 . 1 . . . . . 221 ASN CB . 51836 1 232 . 1 . 1 72 72 ASN N N 15 120.627 0.030 . 1 . . . . . 221 ASN N . 51836 1 233 . 1 . 1 73 73 THR H H 1 8.283 0.002 . 1 . . . . . 222 THR H . 51836 1 234 . 1 . 1 73 73 THR C C 13 174.854 0.124 . 1 . . . . . 222 THR C . 51836 1 235 . 1 . 1 73 73 THR CA C 13 59.391 0.068 . 1 . . . . . 222 THR CA . 51836 1 236 . 1 . 1 73 73 THR CB C 13 72.229 0.000 . 1 . . . . . 222 THR CB . 51836 1 237 . 1 . 1 73 73 THR N N 15 114.926 0.033 . 1 . . . . . 222 THR N . 51836 1 238 . 1 . 1 74 74 THR H H 1 8.866 0.002 . 1 . . . . . 223 THR H . 51836 1 239 . 1 . 1 74 74 THR C C 13 172.284 0.013 . 1 . . . . . 223 THR C . 51836 1 240 . 1 . 1 74 74 THR CA C 13 60.350 0.039 . 1 . . . . . 223 THR CA . 51836 1 241 . 1 . 1 74 74 THR CB C 13 71.304 0.000 . 1 . . . . . 223 THR CB . 51836 1 242 . 1 . 1 74 74 THR N N 15 114.270 0.019 . 1 . . . . . 223 THR N . 51836 1 243 . 1 . 1 75 75 VAL H H 1 8.479 0.001 . 1 . . . . . 224 VAL H . 51836 1 244 . 1 . 1 75 75 VAL C C 13 176.120 0.038 . 1 . . . . . 224 VAL C . 51836 1 245 . 1 . 1 75 75 VAL CA C 13 61.656 0.034 . 1 . . . . . 224 VAL CA . 51836 1 246 . 1 . 1 75 75 VAL CB C 13 33.699 0.015 . 1 . . . . . 224 VAL CB . 51836 1 247 . 1 . 1 75 75 VAL N N 15 121.125 0.017 . 1 . . . . . 224 VAL N . 51836 1 248 . 1 . 1 76 76 GLU H H 1 8.733 0.002 . 1 . . . . . 225 GLU H . 51836 1 249 . 1 . 1 76 76 GLU C C 13 176.050 0.011 . 1 . . . . . 225 GLU C . 51836 1 250 . 1 . 1 76 76 GLU CA C 13 55.128 0.007 . 1 . . . . . 225 GLU CA . 51836 1 251 . 1 . 1 76 76 GLU CB C 13 31.376 0.032 . 1 . . . . . 225 GLU CB . 51836 1 252 . 1 . 1 76 76 GLU N N 15 128.916 0.016 . 1 . . . . . 225 GLU N . 51836 1 253 . 1 . 1 77 77 GLY H H 1 9.161 0.001 . 1 . . . . . 226 GLY H . 51836 1 254 . 1 . 1 77 77 GLY C C 13 173.985 0.039 . 1 . . . . . 226 GLY C . 51836 1 255 . 1 . 1 77 77 GLY CA C 13 47.491 0.050 . 1 . . . . . 226 GLY CA . 51836 1 256 . 1 . 1 77 77 GLY N N 15 117.516 0.015 . 1 . . . . . 226 GLY N . 51836 1 257 . 1 . 1 78 78 ASN H H 1 8.695 0.002 . 1 . . . . . 227 ASN H . 51836 1 258 . 1 . 1 78 78 ASN C C 13 173.602 0.027 . 1 . . . . . 227 ASN C . 51836 1 259 . 1 . 1 78 78 ASN CA C 13 38.639 0.053 . 1 . . . . . 227 ASN CA . 51836 1 260 . 1 . 1 78 78 ASN N N 15 125.704 0.014 . 1 . . . . . 227 ASN N . 51836 1 261 . 1 . 1 79 79 THR H H 1 8.153 0.002 . 1 . . . . . 228 THR H . 51836 1 262 . 1 . 1 79 79 THR C C 13 172.312 0.006 . 1 . . . . . 228 THR C . 51836 1 263 . 1 . 1 79 79 THR CA C 13 62.377 0.025 . 1 . . . . . 228 THR CA . 51836 1 264 . 1 . 1 79 79 THR CB C 13 71.005 0.082 . 1 . . . . . 228 THR CB . 51836 1 265 . 1 . 1 79 79 THR N N 15 116.548 0.019 . 1 . . . . . 228 THR N . 51836 1 266 . 1 . 1 80 80 LEU H H 1 9.093 0.004 . 1 . . . . . 229 LEU H . 51836 1 267 . 1 . 1 80 80 LEU C C 13 174.774 0.000 . 1 . . . . . 229 LEU C . 51836 1 268 . 1 . 1 80 80 LEU CA C 13 26.976 0.000 . 1 . . . . . 229 LEU CA . 51836 1 269 . 1 . 1 80 80 LEU CB C 13 43.256 0.071 . 1 . . . . . 229 LEU CB . 51836 1 270 . 1 . 1 80 80 LEU N N 15 127.965 0.035 . 1 . . . . . 229 LEU N . 51836 1 271 . 1 . 1 81 81 ILE H H 1 9.284 0.002 . 1 . . . . . 230 ILE H . 51836 1 272 . 1 . 1 81 81 ILE C C 13 176.118 0.006 . 1 . . . . . 230 ILE C . 51836 1 273 . 1 . 1 81 81 ILE CA C 13 60.739 0.021 . 1 . . . . . 230 ILE CA . 51836 1 274 . 1 . 1 81 81 ILE CB C 13 38.204 0.092 . 1 . . . . . 230 ILE CB . 51836 1 275 . 1 . 1 81 81 ILE N N 15 125.174 0.032 . 1 . . . . . 230 ILE N . 51836 1 276 . 1 . 1 82 82 VAL H H 1 9.421 0.003 . 1 . . . . . 231 VAL H . 51836 1 277 . 1 . 1 82 82 VAL C C 13 177.454 0.011 . 1 . . . . . 231 VAL C . 51836 1 278 . 1 . 1 82 82 VAL CA C 13 60.671 0.028 . 1 . . . . . 231 VAL CA . 51836 1 279 . 1 . 1 82 82 VAL CB C 13 33.549 0.015 . 1 . . . . . 231 VAL CB . 51836 1 280 . 1 . 1 82 82 VAL N N 15 128.426 0.041 . 1 . . . . . 231 VAL N . 51836 1 281 . 1 . 1 83 83 HIS H H 1 9.168 0.005 . 1 . . . . . 232 HIS H . 51836 1 282 . 1 . 1 83 83 HIS C C 13 173.664 0.015 . 1 . . . . . 232 HIS C . 51836 1 283 . 1 . 1 83 83 HIS CA C 13 55.305 0.022 . 1 . . . . . 232 HIS CA . 51836 1 284 . 1 . 1 83 83 HIS CB C 13 25.897 0.107 . 1 . . . . . 232 HIS CB . 51836 1 285 . 1 . 1 83 83 HIS N N 15 129.220 0.018 . 1 . . . . . 232 HIS N . 51836 1 286 . 1 . 1 84 84 GLY H H 1 8.226 0.001 . 1 . . . . . 233 GLY H . 51836 1 287 . 1 . 1 84 84 GLY C C 13 170.966 0.017 . 1 . . . . . 233 GLY C . 51836 1 288 . 1 . 1 84 84 GLY CA C 13 55.390 0.000 . 1 . . . . . 233 GLY CA . 51836 1 289 . 1 . 1 84 84 GLY N N 15 112.655 0.028 . 1 . . . . . 233 GLY N . 51836 1 290 . 1 . 1 85 85 THR H H 1 7.246 0.002 . 1 . . . . . 234 THR H . 51836 1 291 . 1 . 1 85 85 THR C C 13 172.135 0.043 . 1 . . . . . 234 THR C . 51836 1 292 . 1 . 1 85 85 THR CA C 13 59.314 0.028 . 1 . . . . . 234 THR CA . 51836 1 293 . 1 . 1 85 85 THR CB C 13 71.542 0.023 . 1 . . . . . 234 THR CB . 51836 1 294 . 1 . 1 85 85 THR N N 15 107.879 0.011 . 1 . . . . . 234 THR N . 51836 1 295 . 1 . 1 86 86 TYR H H 1 9.971 0.004 . 1 . . . . . 235 TYR H . 51836 1 296 . 1 . 1 86 86 TYR C C 13 172.940 0.000 . 1 . . . . . 235 TYR C . 51836 1 297 . 1 . 1 86 86 TYR CA C 13 55.440 0.000 . 1 . . . . . 235 TYR CA . 51836 1 298 . 1 . 1 86 86 TYR CB C 13 42.020 0.000 . 1 . . . . . 235 TYR CB . 51836 1 299 . 1 . 1 86 86 TYR N N 15 123.851 0.028 . 1 . . . . . 235 TYR N . 51836 1 300 . 1 . 1 87 87 PRO C C 13 176.582 0.003 . 1 . . . . . 236 PRO C . 51836 1 301 . 1 . 1 87 87 PRO CA C 13 63.771 0.003 . 1 . . . . . 236 PRO CA . 51836 1 302 . 1 . 1 87 87 PRO CB C 13 31.532 0.069 . 1 . . . . . 236 PRO CB . 51836 1 303 . 1 . 1 88 88 PHE H H 1 7.235 0.002 . 1 . . . . . 237 PHE H . 51836 1 304 . 1 . 1 88 88 PHE C C 13 173.694 0.005 . 1 . . . . . 237 PHE C . 51836 1 305 . 1 . 1 88 88 PHE CA C 13 63.959 0.000 . 1 . . . . . 237 PHE CA . 51836 1 306 . 1 . 1 88 88 PHE CB C 13 42.833 0.073 . 1 . . . . . 237 PHE CB . 51836 1 307 . 1 . 1 88 88 PHE N N 15 114.887 0.020 . 1 . . . . . 237 PHE N . 51836 1 308 . 1 . 1 89 89 LEU H H 1 8.574 0.001 . 1 . . . . . 238 LEU H . 51836 1 309 . 1 . 1 89 89 LEU C C 13 176.027 0.000 . 1 . . . . . 238 LEU C . 51836 1 310 . 1 . 1 89 89 LEU CA C 13 53.218 0.034 . 1 . . . . . 238 LEU CA . 51836 1 311 . 1 . 1 89 89 LEU CB C 13 48.653 0.000 . 1 . . . . . 238 LEU CB . 51836 1 312 . 1 . 1 89 89 LEU N N 15 118.546 0.044 . 1 . . . . . 238 LEU N . 51836 1 313 . 1 . 1 90 90 VAL H H 1 9.360 0.002 . 1 . . . . . 239 VAL H . 51836 1 314 . 1 . 1 90 90 VAL C C 13 174.303 0.008 . 1 . . . . . 239 VAL C . 51836 1 315 . 1 . 1 90 90 VAL CA C 13 61.677 0.054 . 1 . . . . . 239 VAL CA . 51836 1 316 . 1 . 1 90 90 VAL CB C 13 35.237 0.054 . 1 . . . . . 239 VAL CB . 51836 1 317 . 1 . 1 90 90 VAL N N 15 123.460 0.036 . 1 . . . . . 239 VAL N . 51836 1 318 . 1 . 1 91 91 VAL H H 1 9.112 0.002 . 1 . . . . . 240 VAL H . 51836 1 319 . 1 . 1 91 91 VAL C C 13 175.249 0.057 . 1 . . . . . 240 VAL C . 51836 1 320 . 1 . 1 91 91 VAL CA C 13 61.213 0.057 . 1 . . . . . 240 VAL CA . 51836 1 321 . 1 . 1 91 91 VAL CB C 13 32.638 0.001 . 1 . . . . . 240 VAL CB . 51836 1 322 . 1 . 1 91 91 VAL N N 15 126.968 0.028 . 1 . . . . . 240 VAL N . 51836 1 323 . 1 . 1 92 92 ARG H H 1 9.480 0.003 . 1 . . . . . 241 ARG H . 51836 1 324 . 1 . 1 92 92 ARG C C 13 175.487 0.023 . 1 . . . . . 241 ARG C . 51836 1 325 . 1 . 1 92 92 ARG CA C 13 54.953 0.048 . 1 . . . . . 241 ARG CA . 51836 1 326 . 1 . 1 92 92 ARG CB C 13 34.539 0.101 . 1 . . . . . 241 ARG CB . 51836 1 327 . 1 . 1 92 92 ARG N N 15 125.710 0.031 . 1 . . . . . 241 ARG N . 51836 1 328 . 1 . 1 93 93 HIS H H 1 8.642 0.003 . 1 . . . . . 242 HIS H . 51836 1 329 . 1 . 1 93 93 HIS C C 13 174.657 0.003 . 1 . . . . . 242 HIS C . 51836 1 330 . 1 . 1 93 93 HIS CA C 13 56.678 0.014 . 1 . . . . . 242 HIS CA . 51836 1 331 . 1 . 1 93 93 HIS CB C 13 32.190 0.000 . 1 . . . . . 242 HIS CB . 51836 1 332 . 1 . 1 93 93 HIS N N 15 123.082 0.048 . 1 . . . . . 242 HIS N . 51836 1 333 . 1 . 1 94 94 GLY H H 1 9.095 0.003 . 1 . . . . . 243 GLY H . 51836 1 334 . 1 . 1 94 94 GLY C C 13 174.680 0.013 . 1 . . . . . 243 GLY C . 51836 1 335 . 1 . 1 94 94 GLY CA C 13 56.660 0.000 . 1 . . . . . 243 GLY CA . 51836 1 336 . 1 . 1 94 94 GLY N N 15 119.045 0.030 . 1 . . . . . 243 GLY N . 51836 1 337 . 1 . 1 95 95 ASP H H 1 8.945 0.002 . 1 . . . . . 244 ASP H . 51836 1 338 . 1 . 1 95 95 ASP C C 13 175.626 0.017 . 1 . . . . . 244 ASP C . 51836 1 339 . 1 . 1 95 95 ASP CA C 13 54.276 0.052 . 1 . . . . . 244 ASP CA . 51836 1 340 . 1 . 1 95 95 ASP CB C 13 40.495 0.053 . 1 . . . . . 244 ASP CB . 51836 1 341 . 1 . 1 95 95 ASP N N 15 126.674 0.018 . 1 . . . . . 244 ASP N . 51836 1 342 . 1 . 1 96 96 ASN H H 1 8.227 0.003 . 1 . . . . . 245 ASN H . 51836 1 343 . 1 . 1 96 96 ASN C C 13 173.787 0.004 . 1 . . . . . 245 ASN C . 51836 1 344 . 1 . 1 96 96 ASN CA C 13 53.392 0.057 . 1 . . . . . 245 ASN CA . 51836 1 345 . 1 . 1 96 96 ASN CB C 13 40.121 0.000 . 1 . . . . . 245 ASN CB . 51836 1 346 . 1 . 1 96 96 ASN N N 15 119.354 0.009 . 1 . . . . . 245 ASN N . 51836 1 347 . 1 . 1 97 97 VAL H H 1 8.490 0.004 . 1 . . . . . 246 VAL H . 51836 1 348 . 1 . 1 97 97 VAL CA C 13 61.086 0.078 . 1 . . . . . 246 VAL CA . 51836 1 349 . 1 . 1 97 97 VAL CB C 13 34.341 0.000 . 1 . . . . . 246 VAL CB . 51836 1 350 . 1 . 1 97 97 VAL N N 15 123.130 0.057 . 1 . . . . . 246 VAL N . 51836 1 351 . 1 . 1 98 98 VAL H H 1 8.950 0.004 . 1 . . . . . 247 VAL H . 51836 1 352 . 1 . 1 98 98 VAL C C 13 173.262 0.028 . 1 . . . . . 247 VAL C . 51836 1 353 . 1 . 1 98 98 VAL CA C 13 61.776 0.056 . 1 . . . . . 247 VAL CA . 51836 1 354 . 1 . 1 98 98 VAL CB C 13 35.167 0.000 . 1 . . . . . 247 VAL CB . 51836 1 355 . 1 . 1 98 98 VAL N N 15 126.693 0.059 . 1 . . . . . 247 VAL N . 51836 1 356 . 1 . 1 99 99 GLY H H 1 8.588 0.004 . 1 . . . . . 248 GLY H . 51836 1 357 . 1 . 1 99 99 GLY C C 13 173.261 0.017 . 1 . . . . . 248 GLY C . 51836 1 358 . 1 . 1 99 99 GLY CA C 13 44.763 0.035 . 1 . . . . . 248 GLY CA . 51836 1 359 . 1 . 1 99 99 GLY N N 15 115.027 0.016 . 1 . . . . . 248 GLY N . 51836 1 360 . 1 . 1 100 100 LEU H H 1 9.479 0.005 . 1 . . . . . 249 LEU H . 51836 1 361 . 1 . 1 100 100 LEU C C 13 175.360 0.000 . 1 . . . . . 249 LEU C . 51836 1 362 . 1 . 1 100 100 LEU CA C 13 53.495 0.000 . 1 . . . . . 249 LEU CA . 51836 1 363 . 1 . 1 100 100 LEU N N 15 124.026 0.039 . 1 . . . . . 249 LEU N . 51836 1 stop_ save_