data_50557 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50557 _Entry.Title ; SARS-CoV-2 nucleoprotein 175-263 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-10 _Entry.Accession_date 2020-11-10 _Entry.Last_release_date 2020-11-10 _Entry.Original_release_date 2020-11-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Serafima Guseva . . . . 50557 2 Laura Marino . . . . 50557 3 Aldo Camacho-Zarco . . . . 50557 4 Luiza Bessa . M. . . 50557 5 Nicola Salvi . . . . 50557 6 Anas Malki . . . . 50557 7 Damien Maurin . . . . 50557 8 Martin Blackledge . . . . 50557 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50557 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 136 50557 '15N chemical shifts' 78 50557 '1H chemical shifts' 78 50557 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-12-07 2020-11-10 update BMRB 'update entry citation' 50557 1 . . 2021-04-07 2020-11-10 original author 'original release' 50557 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50558 'Assignment of disordered domains of SARS-CoV-2 Nucleoprotein (residues 1-44 and 176-263)' 50557 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50557 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33730325 _Citation.DOI 10.1007/s12104-021-10014-x _Citation.Full_citation . _Citation.Title ; 1H, 13C and 15N Backbone Chemical Shift Assignments of the N-terminal and Central Intrinsically Disordered Domains of SARS-CoV-2 Nucleoprotein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 255 _Citation.Page_last 260 _Citation.Year 2021 _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 Serafima Guseva . . . . 50557 1 2 Laura Marino . . . . 50557 1 3 Aldo Camacho-Zarco . . . . 50557 1 4 Luiza Bessa . M. . . 50557 1 5 Nicola Salvi . . . . 50557 1 6 Anas Malki . . . . 50557 1 7 Damien Maurin . . . . 50557 1 8 Martin Blackledge . . . . 50557 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SARS-CoV-2, nucleoprotein' 50557 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50557 _Assembly.ID 1 _Assembly.Name N3 _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 9363.37 _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 N175-263 1 $entity_1 . . yes native no no . . . 50557 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50557 _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 ; GRRMGSRGGSQASSRSSSRS RNSSRNSTPGSSRGTSPARM AGNGGDAALALLLLDRLNQL ESKMSGKGQQQQGQTVTKKS AAEASKKPRQKRT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 1 171 GLY . 50557 1 2 172 ARG . 50557 1 3 173 ARG . 50557 1 4 174 MET . 50557 1 5 175 GLY . 50557 1 6 176 SER . 50557 1 7 177 ARG . 50557 1 8 178 GLY . 50557 1 9 179 GLY . 50557 1 10 180 SER . 50557 1 11 181 GLN . 50557 1 12 182 ALA . 50557 1 13 183 SER . 50557 1 14 184 SER . 50557 1 15 185 ARG . 50557 1 16 186 SER . 50557 1 17 187 SER . 50557 1 18 188 SER . 50557 1 19 189 ARG . 50557 1 20 190 SER . 50557 1 21 191 ARG . 50557 1 22 192 ASN . 50557 1 23 193 SER . 50557 1 24 194 SER . 50557 1 25 195 ARG . 50557 1 26 196 ASN . 50557 1 27 197 SER . 50557 1 28 198 THR . 50557 1 29 199 PRO . 50557 1 30 200 GLY . 50557 1 31 201 SER . 50557 1 32 202 SER . 50557 1 33 203 ARG . 50557 1 34 204 GLY . 50557 1 35 205 THR . 50557 1 36 206 SER . 50557 1 37 207 PRO . 50557 1 38 208 ALA . 50557 1 39 209 ARG . 50557 1 40 210 MET . 50557 1 41 211 ALA . 50557 1 42 212 GLY . 50557 1 43 213 ASN . 50557 1 44 214 GLY . 50557 1 45 215 GLY . 50557 1 46 216 ASP . 50557 1 47 217 ALA . 50557 1 48 218 ALA . 50557 1 49 219 LEU . 50557 1 50 220 ALA . 50557 1 51 221 LEU . 50557 1 52 222 LEU . 50557 1 53 223 LEU . 50557 1 54 224 LEU . 50557 1 55 225 ASP . 50557 1 56 226 ARG . 50557 1 57 227 LEU . 50557 1 58 228 ASN . 50557 1 59 229 GLN . 50557 1 60 230 LEU . 50557 1 61 231 GLU . 50557 1 62 232 SER . 50557 1 63 233 LYS . 50557 1 64 234 MET . 50557 1 65 235 SER . 50557 1 66 236 GLY . 50557 1 67 237 LYS . 50557 1 68 238 GLY . 50557 1 69 239 GLN . 50557 1 70 240 GLN . 50557 1 71 241 GLN . 50557 1 72 242 GLN . 50557 1 73 243 GLY . 50557 1 74 244 GLN . 50557 1 75 245 THR . 50557 1 76 246 VAL . 50557 1 77 247 THR . 50557 1 78 248 LYS . 50557 1 79 249 LYS . 50557 1 80 250 SER . 50557 1 81 251 ALA . 50557 1 82 252 ALA . 50557 1 83 253 GLU . 50557 1 84 254 ALA . 50557 1 85 255 SER . 50557 1 86 256 LYS . 50557 1 87 257 LYS . 50557 1 88 258 PRO . 50557 1 89 259 ARG . 50557 1 90 260 GLN . 50557 1 91 261 LYS . 50557 1 92 262 ARG . 50557 1 93 263 THR . 50557 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 50557 1 . ARG 2 2 50557 1 . ARG 3 3 50557 1 . MET 4 4 50557 1 . GLY 5 5 50557 1 . SER 6 6 50557 1 . ARG 7 7 50557 1 . GLY 8 8 50557 1 . GLY 9 9 50557 1 . SER 10 10 50557 1 . GLN 11 11 50557 1 . ALA 12 12 50557 1 . SER 13 13 50557 1 . SER 14 14 50557 1 . ARG 15 15 50557 1 . SER 16 16 50557 1 . SER 17 17 50557 1 . SER 18 18 50557 1 . ARG 19 19 50557 1 . SER 20 20 50557 1 . ARG 21 21 50557 1 . ASN 22 22 50557 1 . SER 23 23 50557 1 . SER 24 24 50557 1 . ARG 25 25 50557 1 . ASN 26 26 50557 1 . SER 27 27 50557 1 . THR 28 28 50557 1 . PRO 29 29 50557 1 . GLY 30 30 50557 1 . SER 31 31 50557 1 . SER 32 32 50557 1 . ARG 33 33 50557 1 . GLY 34 34 50557 1 . THR 35 35 50557 1 . SER 36 36 50557 1 . PRO 37 37 50557 1 . ALA 38 38 50557 1 . ARG 39 39 50557 1 . MET 40 40 50557 1 . ALA 41 41 50557 1 . GLY 42 42 50557 1 . ASN 43 43 50557 1 . GLY 44 44 50557 1 . GLY 45 45 50557 1 . ASP 46 46 50557 1 . ALA 47 47 50557 1 . ALA 48 48 50557 1 . LEU 49 49 50557 1 . ALA 50 50 50557 1 . LEU 51 51 50557 1 . LEU 52 52 50557 1 . LEU 53 53 50557 1 . LEU 54 54 50557 1 . ASP 55 55 50557 1 . ARG 56 56 50557 1 . LEU 57 57 50557 1 . ASN 58 58 50557 1 . GLN 59 59 50557 1 . LEU 60 60 50557 1 . GLU 61 61 50557 1 . SER 62 62 50557 1 . LYS 63 63 50557 1 . MET 64 64 50557 1 . SER 65 65 50557 1 . GLY 66 66 50557 1 . LYS 67 67 50557 1 . GLY 68 68 50557 1 . GLN 69 69 50557 1 . GLN 70 70 50557 1 . GLN 71 71 50557 1 . GLN 72 72 50557 1 . GLY 73 73 50557 1 . GLN 74 74 50557 1 . THR 75 75 50557 1 . VAL 76 76 50557 1 . THR 77 77 50557 1 . LYS 78 78 50557 1 . LYS 79 79 50557 1 . SER 80 80 50557 1 . ALA 81 81 50557 1 . ALA 82 82 50557 1 . GLU 83 83 50557 1 . ALA 84 84 50557 1 . SER 85 85 50557 1 . LYS 86 86 50557 1 . LYS 87 87 50557 1 . PRO 88 88 50557 1 . ARG 89 89 50557 1 . GLN 90 90 50557 1 . LYS 91 91 50557 1 . ARG 92 92 50557 1 . THR 93 93 50557 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 50557 _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 . 2697049 organism . SARS-CoV-2 SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 50557 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 50557 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pESPRIT . . . 50557 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50557 _Sample.ID 1 _Sample.Name 'SARS-CoV-2 N3 protonated' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Buffer: 50 mM Na-Phosphate (pH 6.0) 250 mM NaCl 2mM DTT 13C 15N ; _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 protein '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 600 . . uM . . . . 50557 1 2 Na-Phosphate 'natural abundance' . . . . . . 50 . . mM . . . . 50557 1 3 NaCl 'natural abundance' . . . . . . 250 . . mM . . . . 50557 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50557 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50557 _Sample.ID 2 _Sample.Name 'SARS-CoV-2 N3 deuterated' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Buffer: 50 mM Na-Phosphate (pH 6.5) 250 mM NaCl 2mM DTT 13C 15N D2 ; _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 protein '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 300 . . uM . . . . 50557 2 2 Na-Phosphate 'natural abundance' . . . . . . 50 . . mM . . . . 50557 2 3 NaCl 'natural abundance' . . . . . . 250 . . mM . . . . 50557 2 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50557 2 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 50557 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'N3 conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.25 . M 50557 1 pH 6 . pH 50557 1 pressure 1 . atm 50557 1 temperature 298.2 . K 50557 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50557 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50557 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50557 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50557 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50557 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 3.19 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50557 3 'data analysis' . 50557 3 'peak picking' . 50557 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50557 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 50557 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50557 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50557 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50557 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50557 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50557 1 6 '2D 1H-15N TROSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50557 1 7 '3D HN(CO)CA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50557 1 8 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50557 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 50557 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . 50557 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50557 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 50557 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 50557 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chem shift list 1' _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' . . . 50557 1 2 '3D HNCO' . . . 50557 1 3 '3D HNCA' . . . 50557 1 4 '3D HN(CA)CO' . . . 50557 1 5 '3D HN(CO)CA' . . . 50557 1 6 '2D 1H-15N TROSY' . . . 50557 1 7 '3D HN(CO)CA' . . . 50557 1 8 '3D HNCA' . . . 50557 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 3 $software_3 . . 50557 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 4 4 MET H H 1 8.499 0.001 . . . . . . . 174 MET H . 50557 1 2 . 1 . 1 4 4 MET C C 13 176.833 0.006 . . . . . . . 174 MET C . 50557 1 3 . 1 . 1 4 4 MET CA C 13 55.614 0.0 . . . . . . . 174 MET CA . 50557 1 4 . 1 . 1 4 4 MET N N 15 123.607 0.001 . . . . . . . 174 MET N . 50557 1 5 . 1 . 1 5 5 GLY H H 1 8.415 0.003 . . . . . . . 175 GLY H . 50557 1 6 . 1 . 1 5 5 GLY C C 13 174.303 0.008 . . . . . . . 175 GLY C . 50557 1 7 . 1 . 1 5 5 GLY CA C 13 45.041 0.0 . . . . . . . 175 GLY CA . 50557 1 8 . 1 . 1 5 5 GLY N N 15 111.382 0.004 . . . . . . . 175 GLY N . 50557 1 9 . 1 . 1 6 6 SER H H 1 8.228 0.002 . . . . . . . 176 SER H . 50557 1 10 . 1 . 1 6 6 SER C C 13 174.984 0.007 . . . . . . . 176 SER C . 50557 1 11 . 1 . 1 6 6 SER CA C 13 58.458 0.048 . . . . . . . 176 SER CA . 50557 1 12 . 1 . 1 6 6 SER N N 15 116.669 0.003 . . . . . . . 176 SER N . 50557 1 13 . 1 . 1 7 7 ARG H H 1 8.45 0.002 . . . . . . . 177 ARG H . 50557 1 14 . 1 . 1 7 7 ARG C C 13 176.987 0.001 . . . . . . . 177 ARG C . 50557 1 15 . 1 . 1 7 7 ARG CA C 13 56.487 0.014 . . . . . . . 177 ARG CA . 50557 1 16 . 1 . 1 7 7 ARG N N 15 123.776 0.003 . . . . . . . 177 ARG N . 50557 1 17 . 1 . 1 8 8 GLY H H 1 8.371 0.004 . . . . . . . 178 GLY H . 50557 1 18 . 1 . 1 8 8 GLY C C 13 174.76 0.007 . . . . . . . 178 GLY C . 50557 1 19 . 1 . 1 8 8 GLY CA C 13 44.983 0.0 . . . . . . . 178 GLY CA . 50557 1 20 . 1 . 1 8 8 GLY N N 15 110.687 0.005 . . . . . . . 178 GLY N . 50557 1 21 . 1 . 1 9 9 GLY H H 1 8.23 0.003 . . . . . . . 179 GLY H . 50557 1 22 . 1 . 1 9 9 GLY C C 13 174.574 0.006 . . . . . . . 179 GLY C . 50557 1 23 . 1 . 1 9 9 GLY CA C 13 44.97 0.0 . . . . . . . 179 GLY CA . 50557 1 24 . 1 . 1 9 9 GLY N N 15 109.784 0.003 . . . . . . . 179 GLY N . 50557 1 25 . 1 . 1 10 10 SER H H 1 8.274 0.002 . . . . . . . 180 SER H . 50557 1 26 . 1 . 1 10 10 SER C C 13 174.998 0.009 . . . . . . . 180 SER C . 50557 1 27 . 1 . 1 10 10 SER CA C 13 58.61 0.067 . . . . . . . 180 SER CA . 50557 1 28 . 1 . 1 10 10 SER N N 15 116.689 0.002 . . . . . . . 180 SER N . 50557 1 29 . 1 . 1 11 11 GLN H H 1 8.455 0.001 . . . . . . . 181 GLN H . 50557 1 30 . 1 . 1 11 11 GLN C C 13 176.084 0.002 . . . . . . . 181 GLN C . 50557 1 31 . 1 . 1 11 11 GLN CA C 13 56.074 0.0 . . . . . . . 181 GLN CA . 50557 1 32 . 1 . 1 11 11 GLN N N 15 123.042 0.012 . . . . . . . 181 GLN N . 50557 1 33 . 1 . 1 12 12 ALA H H 1 8.247 0.0 . . . . . . . 182 ALA H . 50557 1 34 . 1 . 1 12 12 ALA C C 13 178.127 0.0 . . . . . . . 182 ALA C . 50557 1 35 . 1 . 1 12 12 ALA CA C 13 53.023 0.0 . . . . . . . 182 ALA CA . 50557 1 36 . 1 . 1 12 12 ALA N N 15 125.762 0.016 . . . . . . . 182 ALA N . 50557 1 37 . 1 . 1 13 13 SER H H 1 8.232 0.001 . . . . . . . 183 SER H . 50557 1 38 . 1 . 1 13 13 SER C C 13 174.961 0.01 . . . . . . . 183 SER C . 50557 1 39 . 1 . 1 13 13 SER CA C 13 58.561 0.070 . . . . . . . 183 SER CA . 50557 1 40 . 1 . 1 13 13 SER N N 15 115.662 0.001 . . . . . . . 183 SER N . 50557 1 41 . 1 . 1 14 14 SER H H 1 8.258 0.001 . . . . . . . 184 SER H . 50557 1 42 . 1 . 1 14 14 SER C C 13 174.835 0.003 . . . . . . . 184 SER C . 50557 1 43 . 1 . 1 14 14 SER N N 15 118.633 0.001 . . . . . . . 184 SER N . 50557 1 44 . 1 . 1 15 15 ARG H H 1 8.276 0.016 . . . . . . . 185 ARG H . 50557 1 45 . 1 . 1 15 15 ARG C C 13 176.702 0.01 . . . . . . . 185 ARG C . 50557 1 46 . 1 . 1 15 15 ARG CA C 13 56.491 0.015 . . . . . . . 185 ARG CA . 50557 1 47 . 1 . 1 15 15 ARG N N 15 123.548 0.001 . . . . . . . 185 ARG N . 50557 1 48 . 1 . 1 16 16 SER H H 1 8.271 0.001 . . . . . . . 186 SER H . 50557 1 49 . 1 . 1 16 16 SER CA C 13 58.641 0.0 . . . . . . . 186 SER CA . 50557 1 50 . 1 . 1 16 16 SER N N 15 117.502 0.003 . . . . . . . 186 SER N . 50557 1 51 . 1 . 1 17 17 SER C C 13 174.903 0.0 . . . . . . . 187 SER C . 50557 1 52 . 1 . 1 18 18 SER H H 1 8.321 0.0 . . . . . . . 188 SER H . 50557 1 53 . 1 . 1 18 18 SER C C 13 174.86 0.006 . . . . . . . 188 SER C . 50557 1 54 . 1 . 1 18 18 SER N N 15 118.748 0.006 . . . . . . . 188 SER N . 50557 1 55 . 1 . 1 19 19 ARG H H 1 8.24 0.001 . . . . . . . 189 ARG H . 50557 1 56 . 1 . 1 19 19 ARG C C 13 176.647 0.01 . . . . . . . 189 ARG C . 50557 1 57 . 1 . 1 19 19 ARG CA C 13 56.5 0.0 . . . . . . . 189 ARG CA . 50557 1 58 . 1 . 1 19 19 ARG N N 15 123.469 0.004 . . . . . . . 189 ARG N . 50557 1 59 . 1 . 1 20 20 SER H H 1 8.226 0.001 . . . . . . . 190 SER H . 50557 1 60 . 1 . 1 20 20 SER C C 13 174.885 0.005 . . . . . . . 190 SER C . 50557 1 61 . 1 . 1 20 20 SER CA C 13 58.626 0.075 . . . . . . . 190 SER CA . 50557 1 62 . 1 . 1 20 20 SER N N 15 117.483 0.033 . . . . . . . 190 SER N . 50557 1 63 . 1 . 1 21 21 ARG H H 1 8.325 0.002 . . . . . . . 191 ARG H . 50557 1 64 . 1 . 1 21 21 ARG C C 13 176.347 0.005 . . . . . . . 191 ARG C . 50557 1 65 . 1 . 1 21 21 ARG CA C 13 56.516 0.0 . . . . . . . 191 ARG CA . 50557 1 66 . 1 . 1 21 21 ARG N N 15 123.746 0.009 . . . . . . . 191 ARG N . 50557 1 67 . 1 . 1 22 22 ASN H H 1 8.384 0.002 . . . . . . . 192 ASN H . 50557 1 68 . 1 . 1 22 22 ASN CA C 13 53.49 0.0 . . . . . . . 192 ASN CA . 50557 1 69 . 1 . 1 22 22 ASN N N 15 120.38 0.0 . . . . . . . 192 ASN N . 50557 1 70 . 1 . 1 24 24 SER C C 13 174.829 0.0 . . . . . . . 194 SER C . 50557 1 71 . 1 . 1 25 25 ARG H H 1 8.24 0.001 . . . . . . . 195 ARG H . 50557 1 72 . 1 . 1 25 25 ARG C C 13 176.207 0.009 . . . . . . . 195 ARG C . 50557 1 73 . 1 . 1 25 25 ARG CA C 13 56.491 0.052 . . . . . . . 195 ARG CA . 50557 1 74 . 1 . 1 25 25 ARG N N 15 123.292 0.064 . . . . . . . 195 ARG N . 50557 1 75 . 1 . 1 26 26 ASN H H 1 8.339 0.001 . . . . . . . 196 ASN H . 50557 1 76 . 1 . 1 26 26 ASN C C 13 175.185 0.008 . . . . . . . 196 ASN C . 50557 1 77 . 1 . 1 26 26 ASN CA C 13 53.353 0.0 . . . . . . . 196 ASN CA . 50557 1 78 . 1 . 1 26 26 ASN N N 15 120.316 0.0 . . . . . . . 196 ASN N . 50557 1 79 . 1 . 1 27 27 SER H H 1 8.193 0.001 . . . . . . . 197 SER H . 50557 1 80 . 1 . 1 27 27 SER C C 13 174.351 0.01 . . . . . . . 197 SER C . 50557 1 81 . 1 . 1 27 27 SER CA C 13 58.373 0.0 . . . . . . . 197 SER CA . 50557 1 82 . 1 . 1 27 27 SER N N 15 117.079 0.003 . . . . . . . 197 SER N . 50557 1 83 . 1 . 1 28 28 THR H H 1 8.186 0.001 . . . . . . . 198 THR H . 50557 1 84 . 1 . 1 28 28 THR CA C 13 59.85 0.0 . . . . . . . 198 THR CA . 50557 1 85 . 1 . 1 28 28 THR N N 15 118.64 0.002 . . . . . . . 198 THR N . 50557 1 86 . 1 . 1 29 29 PRO C C 13 177.711 0.0 . . . . . . . 199 PRO C . 50557 1 87 . 1 . 1 30 30 GLY H H 1 8.49 0.003 . . . . . . . 200 GLY H . 50557 1 88 . 1 . 1 30 30 GLY C C 13 174.5 0.008 . . . . . . . 200 GLY C . 50557 1 89 . 1 . 1 30 30 GLY CA C 13 44.971 0.0 . . . . . . . 200 GLY CA . 50557 1 90 . 1 . 1 30 30 GLY N N 15 110.567 0.005 . . . . . . . 200 GLY N . 50557 1 91 . 1 . 1 31 31 SER H H 1 8.097 0.002 . . . . . . . 201 SER H . 50557 1 92 . 1 . 1 31 31 SER C C 13 174.947 0.008 . . . . . . . 201 SER C . 50557 1 93 . 1 . 1 31 31 SER CA C 13 58.48 0.028 . . . . . . . 201 SER CA . 50557 1 94 . 1 . 1 31 31 SER N N 15 116.217 0.003 . . . . . . . 201 SER N . 50557 1 95 . 1 . 1 32 32 SER H H 1 8.364 0.001 . . . . . . . 202 SER H . 50557 1 96 . 1 . 1 32 32 SER C C 13 174.759 0.006 . . . . . . . 202 SER C . 50557 1 97 . 1 . 1 32 32 SER N N 15 118.776 0.014 . . . . . . . 202 SER N . 50557 1 98 . 1 . 1 33 33 ARG H H 1 8.309 0.001 . . . . . . . 203 ARG H . 50557 1 99 . 1 . 1 33 33 ARG C C 13 176.895 0.006 . . . . . . . 203 ARG C . 50557 1 100 . 1 . 1 33 33 ARG CA C 13 56.448 0.030 . . . . . . . 203 ARG CA . 50557 1 101 . 1 . 1 33 33 ARG N N 15 123.604 0.005 . . . . . . . 203 ARG N . 50557 1 102 . 1 . 1 34 34 GLY H H 1 8.351 0.009 . . . . . . . 204 GLY H . 50557 1 103 . 1 . 1 34 34 GLY C C 13 174.3 0.009 . . . . . . . 204 GLY C . 50557 1 104 . 1 . 1 34 34 GLY N N 15 110.612 0.038 . . . . . . . 204 GLY N . 50557 1 105 . 1 . 1 35 35 THR H H 1 8.001 0.002 . . . . . . . 205 THR H . 50557 1 106 . 1 . 1 35 35 THR C C 13 174.551 0.007 . . . . . . . 205 THR C . 50557 1 107 . 1 . 1 35 35 THR CA C 13 61.639 0.0 . . . . . . . 205 THR CA . 50557 1 108 . 1 . 1 35 35 THR N N 15 114.093 0.002 . . . . . . . 205 THR N . 50557 1 109 . 1 . 1 36 36 SER H H 1 8.322 0.001 . . . . . . . 206 SER H . 50557 1 110 . 1 . 1 36 36 SER CA C 13 56.605 0.0 . . . . . . . 206 SER CA . 50557 1 111 . 1 . 1 36 36 SER N N 15 120.37 0.004 . . . . . . . 206 SER N . 50557 1 112 . 1 . 1 37 37 PRO C C 13 176.885 0.0 . . . . . . . 207 PRO C . 50557 1 113 . 1 . 1 38 38 ALA H H 1 8.24 0.001 . . . . . . . 208 ALA H . 50557 1 114 . 1 . 1 38 38 ALA C C 13 178.0 0.007 . . . . . . . 208 ALA C . 50557 1 115 . 1 . 1 38 38 ALA CA C 13 52.891 0.074 . . . . . . . 208 ALA CA . 50557 1 116 . 1 . 1 38 38 ALA N N 15 124.37 0.005 . . . . . . . 208 ALA N . 50557 1 117 . 1 . 1 39 39 ARG H H 1 8.14 0.001 . . . . . . . 209 ARG H . 50557 1 118 . 1 . 1 39 39 ARG C C 13 176.507 0.005 . . . . . . . 209 ARG C . 50557 1 119 . 1 . 1 39 39 ARG CA C 13 56.235 0.001 . . . . . . . 209 ARG CA . 50557 1 120 . 1 . 1 39 39 ARG N N 15 120.386 0.004 . . . . . . . 209 ARG N . 50557 1 121 . 1 . 1 40 40 MET H H 1 8.259 0.002 . . . . . . . 210 MET H . 50557 1 122 . 1 . 1 40 40 MET C C 13 175.941 0.015 . . . . . . . 210 MET C . 50557 1 123 . 1 . 1 40 40 MET CA C 13 55.583 0.0 . . . . . . . 210 MET CA . 50557 1 124 . 1 . 1 40 40 MET N N 15 122.021 0.003 . . . . . . . 210 MET N . 50557 1 125 . 1 . 1 41 41 ALA H H 1 8.231 0.003 . . . . . . . 211 ALA H . 50557 1 126 . 1 . 1 41 41 ALA C C 13 178.184 0.027 . . . . . . . 211 ALA C . 50557 1 127 . 1 . 1 41 41 ALA CA C 13 52.78 0.0 . . . . . . . 211 ALA CA . 50557 1 128 . 1 . 1 41 41 ALA N N 15 125.634 0.008 . . . . . . . 211 ALA N . 50557 1 129 . 1 . 1 42 42 GLY H H 1 8.32 0.002 . . . . . . . 212 GLY H . 50557 1 130 . 1 . 1 42 42 GLY C C 13 174.194 0.009 . . . . . . . 212 GLY C . 50557 1 131 . 1 . 1 42 42 GLY CA C 13 44.989 0.0 . . . . . . . 212 GLY CA . 50557 1 132 . 1 . 1 42 42 GLY N N 15 108.885 0.006 . . . . . . . 212 GLY N . 50557 1 133 . 1 . 1 43 43 ASN H H 1 8.316 0.001 . . . . . . . 213 ASN H . 50557 1 134 . 1 . 1 43 43 ASN C C 13 175.977 0.014 . . . . . . . 213 ASN C . 50557 1 135 . 1 . 1 43 43 ASN CA C 13 53.273 0.0 . . . . . . . 213 ASN CA . 50557 1 136 . 1 . 1 43 43 ASN N N 15 119.399 0.001 . . . . . . . 213 ASN N . 50557 1 137 . 1 . 1 44 44 GLY H H 1 8.487 0.004 . . . . . . . 214 GLY H . 50557 1 138 . 1 . 1 44 44 GLY C C 13 175.029 0.014 . . . . . . . 214 GLY C . 50557 1 139 . 1 . 1 44 44 GLY CA C 13 45.172 0.0 . . . . . . . 214 GLY CA . 50557 1 140 . 1 . 1 44 44 GLY N N 15 110.134 0.013 . . . . . . . 214 GLY N . 50557 1 141 . 1 . 1 45 45 GLY H H 1 8.29 0.003 . . . . . . . 215 GLY H . 50557 1 142 . 1 . 1 45 45 GLY C C 13 174.51 0.001 . . . . . . . 215 GLY C . 50557 1 143 . 1 . 1 45 45 GLY CA C 13 45.082 0.0 . . . . . . . 215 GLY CA . 50557 1 144 . 1 . 1 45 45 GLY N N 15 109.828 0.021 . . . . . . . 215 GLY N . 50557 1 145 . 1 . 1 46 46 ASP H H 1 8.299 0.0 . . . . . . . 216 ASP H . 50557 1 146 . 1 . 1 46 46 ASP CA C 13 55.612 0.0 . . . . . . . 216 ASP CA . 50557 1 147 . 1 . 1 46 46 ASP N N 15 121.907 0.0 . . . . . . . 216 ASP N . 50557 1 148 . 1 . 1 47 47 ALA H H 1 8.178 0.0 . . . . . . . 217 ALA H . 50557 1 149 . 1 . 1 47 47 ALA CA C 13 53.926 0.0 . . . . . . . 217 ALA CA . 50557 1 150 . 1 . 1 47 47 ALA N N 15 124.003 0.0 . . . . . . . 217 ALA N . 50557 1 151 . 1 . 1 48 48 ALA H H 1 8.051 0.0 . . . . . . . 218 ALA H . 50557 1 152 . 1 . 1 48 48 ALA CA C 13 53.39 0.0 . . . . . . . 218 ALA CA . 50557 1 153 . 1 . 1 48 48 ALA N N 15 122.182 0.0 . . . . . . . 218 ALA N . 50557 1 154 . 1 . 1 49 49 LEU H H 1 8.017 0.0 . . . . . . . 219 LEU H . 50557 1 155 . 1 . 1 49 49 LEU CA C 13 55.652 0.0 . . . . . . . 219 LEU CA . 50557 1 156 . 1 . 1 49 49 LEU N N 15 120.061 0.0 . . . . . . . 219 LEU N . 50557 1 157 . 1 . 1 50 50 ALA H H 1 8.116 0.0 . . . . . . . 220 ALA H . 50557 1 158 . 1 . 1 50 50 ALA CA C 13 54.205 0.0 . . . . . . . 220 ALA CA . 50557 1 159 . 1 . 1 50 50 ALA N N 15 121.079 0.0 . . . . . . . 220 ALA N . 50557 1 160 . 1 . 1 51 51 LEU H H 1 8.262 0.0 . . . . . . . 221 LEU H . 50557 1 161 . 1 . 1 51 51 LEU CA C 13 56.395 0.0 . . . . . . . 221 LEU CA . 50557 1 162 . 1 . 1 51 51 LEU N N 15 124.154 0.0 . . . . . . . 221 LEU N . 50557 1 163 . 1 . 1 52 52 LEU H H 1 8.297 0.0 . . . . . . . 222 LEU H . 50557 1 164 . 1 . 1 52 52 LEU CA C 13 57.809 0.0 . . . . . . . 222 LEU CA . 50557 1 165 . 1 . 1 52 52 LEU N N 15 120.625 0.0 . . . . . . . 222 LEU N . 50557 1 166 . 1 . 1 53 53 LEU H H 1 8.016 0.0 . . . . . . . 223 LEU H . 50557 1 167 . 1 . 1 53 53 LEU CA C 13 57.281 0.0 . . . . . . . 223 LEU CA . 50557 1 168 . 1 . 1 53 53 LEU N N 15 121.426 0.0 . . . . . . . 223 LEU N . 50557 1 169 . 1 . 1 54 54 LEU H H 1 8.335 0.0 . . . . . . . 224 LEU H . 50557 1 170 . 1 . 1 54 54 LEU CA C 13 58.22 0.0 . . . . . . . 224 LEU CA . 50557 1 171 . 1 . 1 54 54 LEU N N 15 124.914 0.0 . . . . . . . 224 LEU N . 50557 1 172 . 1 . 1 61 61 GLU H H 1 8.016 0.0 . . . . . . . 231 GLU H . 50557 1 173 . 1 . 1 61 61 GLU CA C 13 57.26 0.0 . . . . . . . 231 GLU CA . 50557 1 174 . 1 . 1 61 61 GLU N N 15 121.426 0.0 . . . . . . . 231 GLU N . 50557 1 175 . 1 . 1 62 62 SER H H 1 8.078 0.0 . . . . . . . 232 SER H . 50557 1 176 . 1 . 1 62 62 SER CA C 13 58.58 0.0 . . . . . . . 232 SER CA . 50557 1 177 . 1 . 1 62 62 SER N N 15 114.665 0.0 . . . . . . . 232 SER N . 50557 1 178 . 1 . 1 63 63 LYS H H 1 8.038 0.0 . . . . . . . 233 LYS H . 50557 1 179 . 1 . 1 63 63 LYS CA C 13 57.09 0.0 . . . . . . . 233 LYS CA . 50557 1 180 . 1 . 1 63 63 LYS N N 15 119.965 0.0 . . . . . . . 233 LYS N . 50557 1 181 . 1 . 1 64 64 MET H H 1 8.37 0.0 . . . . . . . 234 MET H . 50557 1 182 . 1 . 1 64 64 MET CA C 13 56.06 0.0 . . . . . . . 234 MET CA . 50557 1 183 . 1 . 1 64 64 MET N N 15 125.275 0.0 . . . . . . . 234 MET N . 50557 1 184 . 1 . 1 65 65 SER H H 1 8.25 0.0 . . . . . . . 235 SER H . 50557 1 185 . 1 . 1 65 65 SER C C 13 175.278 0.0 . . . . . . . 235 SER C . 50557 1 186 . 1 . 1 65 65 SER CA C 13 58.5 0.0 . . . . . . . 235 SER CA . 50557 1 187 . 1 . 1 65 65 SER N N 15 118.48 0.0 . . . . . . . 235 SER N . 50557 1 188 . 1 . 1 66 66 GLY H H 1 8.2 0.0 . . . . . . . 236 GLY H . 50557 1 189 . 1 . 1 66 66 GLY C C 13 174.5 0.0 . . . . . . . 236 GLY C . 50557 1 190 . 1 . 1 66 66 GLY CA C 13 45.038 0.0 . . . . . . . 236 GLY CA . 50557 1 191 . 1 . 1 66 66 GLY N N 15 111.314 0.0 . . . . . . . 236 GLY N . 50557 1 192 . 1 . 1 67 67 LYS H H 1 8.102 0.002 . . . . . . . 237 LYS H . 50557 1 193 . 1 . 1 67 67 LYS C C 13 177.415 0.011 . . . . . . . 237 LYS C . 50557 1 194 . 1 . 1 67 67 LYS CA C 13 56.634 0.0 . . . . . . . 237 LYS CA . 50557 1 195 . 1 . 1 67 67 LYS N N 15 121.466 0.002 . . . . . . . 237 LYS N . 50557 1 196 . 1 . 1 68 68 GLY H H 1 8.435 0.002 . . . . . . . 238 GLY H . 50557 1 197 . 1 . 1 68 68 GLY C C 13 174.409 0.011 . . . . . . . 238 GLY C . 50557 1 198 . 1 . 1 68 68 GLY N N 15 110.667 0.012 . . . . . . . 238 GLY N . 50557 1 199 . 1 . 1 69 69 GLN H H 1 8.187 0.001 . . . . . . . 239 GLN H . 50557 1 200 . 1 . 1 69 69 GLN C C 13 176.297 0.001 . . . . . . . 239 GLN C . 50557 1 201 . 1 . 1 69 69 GLN CA C 13 56.032 0.0 . . . . . . . 239 GLN CA . 50557 1 202 . 1 . 1 69 69 GLN N N 15 120.545 0.001 . . . . . . . 239 GLN N . 50557 1 203 . 1 . 1 70 70 GLN H H 1 8.417 0.002 . . . . . . . 240 GLN H . 50557 1 204 . 1 . 1 70 70 GLN C C 13 176.199 0.036 . . . . . . . 240 GLN C . 50557 1 205 . 1 . 1 70 70 GLN CA C 13 56.126 0.0 . . . . . . . 240 GLN CA . 50557 1 206 . 1 . 1 70 70 GLN N N 15 122.129 0.053 . . . . . . . 240 GLN N . 50557 1 207 . 1 . 1 71 71 GLN H H 1 8.402 0.0 . . . . . . . 241 GLN H . 50557 1 208 . 1 . 1 71 71 GLN C C 13 176.09 0.005 . . . . . . . 241 GLN C . 50557 1 209 . 1 . 1 71 71 GLN CA C 13 55.955 0.0 . . . . . . . 241 GLN CA . 50557 1 210 . 1 . 1 71 71 GLN N N 15 122.292 0.022 . . . . . . . 241 GLN N . 50557 1 211 . 1 . 1 72 72 GLN H H 1 8.44 0.001 . . . . . . . 242 GLN H . 50557 1 212 . 1 . 1 72 72 GLN C C 13 176.599 0.012 . . . . . . . 242 GLN C . 50557 1 213 . 1 . 1 72 72 GLN CA C 13 56.199 0.0 . . . . . . . 242 GLN CA . 50557 1 214 . 1 . 1 72 72 GLN N N 15 122.608 0.003 . . . . . . . 242 GLN N . 50557 1 215 . 1 . 1 73 73 GLY H H 1 8.44 0.002 . . . . . . . 243 GLY H . 50557 1 216 . 1 . 1 73 73 GLY C C 13 174.148 0.008 . . . . . . . 243 GLY C . 50557 1 217 . 1 . 1 73 73 GLY CA C 13 44.995 0.0 . . . . . . . 243 GLY CA . 50557 1 218 . 1 . 1 73 73 GLY N N 15 111.096 0.002 . . . . . . . 243 GLY N . 50557 1 219 . 1 . 1 74 74 GLN H H 1 8.229 0.001 . . . . . . . 244 GLN H . 50557 1 220 . 1 . 1 74 74 GLN C C 13 176.307 0.008 . . . . . . . 244 GLN C . 50557 1 221 . 1 . 1 74 74 GLN CA C 13 55.882 0.0 . . . . . . . 244 GLN CA . 50557 1 222 . 1 . 1 74 74 GLN N N 15 120.648 0.001 . . . . . . . 244 GLN N . 50557 1 223 . 1 . 1 75 75 THR H H 1 8.245 0.001 . . . . . . . 245 THR H . 50557 1 224 . 1 . 1 75 75 THR C C 13 174.564 0.008 . . . . . . . 245 THR C . 50557 1 225 . 1 . 1 75 75 THR CA C 13 62.171 0.0 . . . . . . . 245 THR CA . 50557 1 226 . 1 . 1 75 75 THR N N 15 117.25 0.002 . . . . . . . 245 THR N . 50557 1 227 . 1 . 1 76 76 VAL H H 1 8.216 0.001 . . . . . . . 246 VAL H . 50557 1 228 . 1 . 1 76 76 VAL C C 13 176.283 0.007 . . . . . . . 246 VAL C . 50557 1 229 . 1 . 1 76 76 VAL CA C 13 62.34 0.020 . . . . . . . 246 VAL CA . 50557 1 230 . 1 . 1 76 76 VAL N N 15 124.123 0.002 . . . . . . . 246 VAL N . 50557 1 231 . 1 . 1 77 77 THR H H 1 8.235 0.001 . . . . . . . 247 THR H . 50557 1 232 . 1 . 1 77 77 THR C C 13 174.464 0.005 . . . . . . . 247 THR C . 50557 1 233 . 1 . 1 77 77 THR CA C 13 61.911 0.0 . . . . . . . 247 THR CA . 50557 1 234 . 1 . 1 77 77 THR N N 15 119.872 0.008 . . . . . . . 247 THR N . 50557 1 235 . 1 . 1 78 78 LYS H H 1 8.324 0.002 . . . . . . . 248 LYS H . 50557 1 236 . 1 . 1 78 78 LYS C C 13 176.657 0.007 . . . . . . . 248 LYS C . 50557 1 237 . 1 . 1 78 78 LYS CA C 13 56.503 0.0 . . . . . . . 248 LYS CA . 50557 1 238 . 1 . 1 78 78 LYS N N 15 125.426 0.0 . . . . . . . 248 LYS N . 50557 1 239 . 1 . 1 79 79 LYS H H 1 8.349 0.001 . . . . . . . 249 LYS H . 50557 1 240 . 1 . 1 79 79 LYS C C 13 176.863 0.009 . . . . . . . 249 LYS C . 50557 1 241 . 1 . 1 79 79 LYS N N 15 124.186 0.008 . . . . . . . 249 LYS N . 50557 1 242 . 1 . 1 80 80 SER H H 1 8.335 0.001 . . . . . . . 250 SER H . 50557 1 243 . 1 . 1 80 80 SER C C 13 174.695 0.008 . . . . . . . 250 SER C . 50557 1 244 . 1 . 1 80 80 SER CA C 13 58.433 0.0 . . . . . . . 250 SER CA . 50557 1 245 . 1 . 1 80 80 SER N N 15 118.329 0.016 . . . . . . . 250 SER N . 50557 1 246 . 1 . 1 81 81 ALA H H 1 8.357 0.0 . . . . . . . 251 ALA H . 50557 1 247 . 1 . 1 81 81 ALA C C 13 178.076 0.0 . . . . . . . 251 ALA C . 50557 1 248 . 1 . 1 81 81 ALA CA C 13 53.021 0.0 . . . . . . . 251 ALA CA . 50557 1 249 . 1 . 1 81 81 ALA N N 15 127.14 0.0 . . . . . . . 251 ALA N . 50557 1 250 . 1 . 1 82 82 ALA H H 1 8.159 0.001 . . . . . . . 252 ALA H . 50557 1 251 . 1 . 1 82 82 ALA C C 13 178.435 0.006 . . . . . . . 252 ALA C . 50557 1 252 . 1 . 1 82 82 ALA CA C 13 53.04 0.0 . . . . . . . 252 ALA CA . 50557 1 253 . 1 . 1 82 82 ALA N N 15 123.52 0.006 . . . . . . . 252 ALA N . 50557 1 254 . 1 . 1 83 83 GLU H H 1 8.161 0.002 . . . . . . . 253 GLU H . 50557 1 255 . 1 . 1 83 83 GLU C C 13 176.865 0.008 . . . . . . . 253 GLU C . 50557 1 256 . 1 . 1 83 83 GLU CA C 13 56.925 0.0 . . . . . . . 253 GLU CA . 50557 1 257 . 1 . 1 83 83 GLU N N 15 120.533 0.002 . . . . . . . 253 GLU N . 50557 1 258 . 1 . 1 84 84 ALA H H 1 8.18 0.001 . . . . . . . 254 ALA H . 50557 1 259 . 1 . 1 84 84 ALA C C 13 178.089 0.006 . . . . . . . 254 ALA C . 50557 1 260 . 1 . 1 84 84 ALA CA C 13 52.989 0.0 . . . . . . . 254 ALA CA . 50557 1 261 . 1 . 1 84 84 ALA N N 15 125.265 0.001 . . . . . . . 254 ALA N . 50557 1 262 . 1 . 1 85 85 SER H H 1 8.086 0.001 . . . . . . . 255 SER H . 50557 1 263 . 1 . 1 85 85 SER C C 13 174.644 0.005 . . . . . . . 255 SER C . 50557 1 264 . 1 . 1 85 85 SER CA C 13 58.63 0.0 . . . . . . . 255 SER CA . 50557 1 265 . 1 . 1 85 85 SER N N 15 115.201 0.0 . . . . . . . 255 SER N . 50557 1 266 . 1 . 1 86 86 LYS H H 1 8.102 0.001 . . . . . . . 256 LYS H . 50557 1 267 . 1 . 1 86 86 LYS C C 13 176.352 0.014 . . . . . . . 256 LYS C . 50557 1 268 . 1 . 1 86 86 LYS CA C 13 56.242 0.0 . . . . . . . 256 LYS CA . 50557 1 269 . 1 . 1 86 86 LYS N N 15 123.808 0.002 . . . . . . . 256 LYS N . 50557 1 270 . 1 . 1 87 87 LYS H H 1 8.525 0.002 . . . . . . . 257 LYS H . 50557 1 271 . 1 . 1 87 87 LYS CA C 13 56.356 0.0 . . . . . . . 257 LYS CA . 50557 1 272 . 1 . 1 87 87 LYS N N 15 124.129 0.001 . . . . . . . 257 LYS N . 50557 1 273 . 1 . 1 88 88 PRO C C 13 177.002 0.0 . . . . . . . 258 PRO C . 50557 1 274 . 1 . 1 89 89 ARG H H 1 8.41 0.001 . . . . . . . 259 ARG H . 50557 1 275 . 1 . 1 89 89 ARG C C 13 176.471 0.009 . . . . . . . 259 ARG C . 50557 1 276 . 1 . 1 89 89 ARG CA C 13 56.169 0.087 . . . . . . . 259 ARG CA . 50557 1 277 . 1 . 1 89 89 ARG N N 15 122.445 0.003 . . . . . . . 259 ARG N . 50557 1 278 . 1 . 1 90 90 GLN H H 1 8.356 0.001 . . . . . . . 260 GLN H . 50557 1 279 . 1 . 1 90 90 GLN C C 13 175.791 0.003 . . . . . . . 260 GLN C . 50557 1 280 . 1 . 1 90 90 GLN CA C 13 55.799 0.0 . . . . . . . 260 GLN CA . 50557 1 281 . 1 . 1 90 90 GLN N N 15 122.729 0.002 . . . . . . . 260 GLN N . 50557 1 282 . 1 . 1 91 91 LYS H H 1 8.36 0.001 . . . . . . . 261 LYS H . 50557 1 283 . 1 . 1 91 91 LYS C C 13 176.39 0.008 . . . . . . . 261 LYS C . 50557 1 284 . 1 . 1 91 91 LYS CA C 13 56.48 0.0 . . . . . . . 261 LYS CA . 50557 1 285 . 1 . 1 91 91 LYS N N 15 124.487 0.001 . . . . . . . 261 LYS N . 50557 1 286 . 1 . 1 92 92 ARG H H 1 8.435 0.002 . . . . . . . 262 ARG H . 50557 1 287 . 1 . 1 92 92 ARG C C 13 175.786 0.005 . . . . . . . 262 ARG C . 50557 1 288 . 1 . 1 92 92 ARG CA C 13 56.308 0.0 . . . . . . . 262 ARG CA . 50557 1 289 . 1 . 1 92 92 ARG N N 15 124.494 0.01 . . . . . . . 262 ARG N . 50557 1 290 . 1 . 1 93 93 THR H H 1 7.768 0.0 . . . . . . . 263 THR H . 50557 1 291 . 1 . 1 93 93 THR CA C 13 63.172 0.0 . . . . . . . 263 THR CA . 50557 1 292 . 1 . 1 93 93 THR N N 15 121.37 0.0 . . . . . . . 263 THR N . 50557 1 stop_ save_