data_52460 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52460 _Entry.Title ; Chemical shift assignment for the N-terminally acetylated ORF6 C-terminal region from SARS-CoV-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-05-13 _Entry.Accession_date 2024-05-13 _Entry.Last_release_date 2024-05-16 _Entry.Original_release_date 2024-05-16 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shift assignment for the N-terminally acetylated 21-residue C-terminal region of ORF6 from SARS-CoV-2' _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 Alice Pettitt . J. . . 52460 2 Vaibhav Shukla . K. . . 52460 3 Angelo Figueiredo . M. . . 52460 4 Lydia Newton . S. . . 52460 5 Stephen McCarthy . . . . 52460 6 Alethea Tabor . B. . . 52460 7 Gabriella Heller . T. . . 52460 8 Chris Lorenz . D. . . 52460 9 'D Flemming' Hansen . . . . 52460 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52460 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 55 52460 '1H chemical shifts' 127 52460 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 . . 2024-10-22 . original BMRB . 52460 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52459 'ORF6 C-terminal region from SARS-CoV-2' 52460 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52460 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39340152 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An integrative characterization of proline cis and trans conformers in a disordered peptide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 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 Alice Pettitt . J. . . 52460 1 2 Vaibhav Shukla . K. . . 52460 1 3 Angelo Figueiredo . M. . . 52460 1 4 Lydia Newton . S. . . 52460 1 5 Stephen McCarthy . . . . 52460 1 6 Alethea Tabor . B. . . 52460 1 7 Gabriella Heller . T. . . 52460 1 8 Chris Lorenz . D. . . 52460 1 9 'D Flemming' Hansen . . . . 52460 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ORF6 52460 1 SARS-CoV-2 52460 1 'intrinsically disordered proteins' 52460 1 'proline isomerisation' 52460 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52460 _Assembly.ID 1 _Assembly.Name NAc-orf6-ctr _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 NAc-orf6-ctr 1 $entity_1 . . yes native no no . . . 52460 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52460 _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 ; SKSLTENKYSQLDEEQPMEI D ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 41-61 _Entity.Polymer_author_seq_details 'N-terminally acetylated' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Binds to Rae1-Nup98 leading to suppression of the innate immune response.' 52460 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 . ACE . 52460 1 2 41 SER . 52460 1 3 42 LYS . 52460 1 4 43 SER . 52460 1 5 44 LEU . 52460 1 6 45 THR . 52460 1 7 46 GLU . 52460 1 8 47 ASN . 52460 1 9 48 LYS . 52460 1 10 49 TYR . 52460 1 11 50 SER . 52460 1 12 51 GLN . 52460 1 13 52 LEU . 52460 1 14 53 ASP . 52460 1 15 54 GLU . 52460 1 16 55 GLU . 52460 1 17 56 GLN . 52460 1 18 57 PRO . 52460 1 19 58 MET . 52460 1 20 59 GLU . 52460 1 21 60 ILE . 52460 1 22 61 ASP . 52460 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 . ACE 1 1 52460 1 . SER 2 2 52460 1 . LYS 3 3 52460 1 . SER 4 4 52460 1 . LEU 5 5 52460 1 . THR 6 6 52460 1 . GLU 7 7 52460 1 . ASN 8 8 52460 1 . LYS 9 9 52460 1 . TYR 10 10 52460 1 . SER 11 11 52460 1 . GLN 12 12 52460 1 . LEU 13 13 52460 1 . ASP 14 14 52460 1 . GLU 15 15 52460 1 . GLU 16 16 52460 1 . GLN 17 17 52460 1 . PRO 18 18 52460 1 . MET 19 19 52460 1 . GLU 20 20 52460 1 . ILE 21 21 52460 1 . ASP 22 22 52460 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 52460 _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 coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . orf6 'residues 41-61' 52460 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 52460 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . ; Produced synthetically by GenScript Biotech UK Limited, Oxford, UK with a > 96.3% purity. N-terminally acetylated and unlabelled. ; 52460 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 52460 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 52460 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 52460 ACE CC=O SMILES_CANONICAL CACTVS 3.341 52460 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52460 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 52460 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 52460 ACE O=CC SMILES ACDLabs 10.04 52460 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 52460 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52460 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 52460 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 52460 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 52460 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 52460 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 52460 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 52460 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 52460 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O N N 1 . 52460 ACE 2 . SING C CH3 N N 2 . 52460 ACE 3 . SING C H N N 3 . 52460 ACE 4 . SING CH3 H1 N N 4 . 52460 ACE 5 . SING CH3 H2 N N 5 . 52460 ACE 6 . SING CH3 H3 N N 6 . 52460 ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52460 _Sample.ID 1 _Sample.Name NAc-orf6-ctr _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Unlabelled NAc-orf6-ctr 25 mM HEPES buffer pH 6.9, 150 mM NaCl' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 NAc-orf6-ctr 'natural abundance' . . 1 $entity_1 . . 400 . . uM . . . . 52460 1 2 'HEPES buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 52460 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 52460 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 52460 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard sample conditions' _Sample_condition_list.Details 'Same conditions used for all experiments' 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' 150 . mM 52460 1 pH 6.9 . pH 52460 1 pressure 1 . atm 52460 1 temperature 288.15 . K 52460 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52460 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version 8.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52460 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52460 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.190 _Software.DOI . _Software.Details 'NMRFAM-SPARKY 1.470 powered by Sparky 3.190' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52460 2 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 52460 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '14.1 T NMR spectrometer' _NMR_spectrometer.Details 'Bruker NEO spectrometer with a TXO cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 52460 _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-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52460 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52460 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 52460 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'NAc-orf6-ctr chemical shifts' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0 internal direct 1 . . . . . 52460 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52460 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 52460 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'NAc-orf6-ctr chemical shift assignment' _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-13C HSQC' . . . 52460 1 2 '2D 1H-1H TOCSY' . . . 52460 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 . . 52460 1 2 $software_2 . . 52460 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 LYS HB2 H 1 1.869 . . . . . . . . 42 K HB2 . 52460 1 2 . 1 . 1 3 3 LYS HG2 H 1 1.447 . . . . . . . . 42 K HG2 . 52460 1 3 . 1 . 1 3 3 LYS HG3 H 1 1.447 . . . . . . . . 42 K HG3 . 52460 1 4 . 1 . 1 3 3 LYS HD2 H 1 1.681 . . . . . . . . 42 K HD2 . 52460 1 5 . 1 . 1 3 3 LYS HD3 H 1 1.681 . . . . . . . . 42 K HD3 . 52460 1 6 . 1 . 1 3 3 LYS CB C 13 32.93 . . . . . . . . 42 K CB . 52460 1 7 . 1 . 1 3 3 LYS CG C 13 24.74 . . . . . . . . 42 K CG . 52460 1 8 . 1 . 1 3 3 LYS CD C 13 28.91 . . . . . . . . 42 K CD . 52460 1 9 . 1 . 1 4 4 SER H H 1 8.38 . . . . . . . . 43 S HN . 52460 1 10 . 1 . 1 4 4 SER HA H 1 4.408 . . . . . . . . 43 S HA . 52460 1 11 . 1 . 1 4 4 SER HB2 H 1 3.853 . . . . . . . . 43 S HB2 . 52460 1 12 . 1 . 1 4 4 SER HB3 H 1 3.853 . . . . . . . . 43 S HB3 . 52460 1 13 . 1 . 1 4 4 SER CA C 13 58.29 . . . . . . . . 43 S CA . 52460 1 14 . 1 . 1 4 4 SER CB C 13 63.64 . . . . . . . . 43 S CB . 52460 1 15 . 1 . 1 5 5 LEU H H 1 8.441 . . . . . . . . 44 L HN . 52460 1 16 . 1 . 1 5 5 LEU HA H 1 4.402 . . . . . . . . 44 L HA . 52460 1 17 . 1 . 1 5 5 LEU HB2 H 1 1.691 . . . . . . . . 44 L HB2 . 52460 1 18 . 1 . 1 5 5 LEU HB3 H 1 1.72 . . . . . . . . 44 L HB3 . 52460 1 19 . 1 . 1 5 5 LEU HG H 1 1.663 . . . . . . . . 44 L HG . 52460 1 20 . 1 . 1 5 5 LEU HD11 H 1 0.877 . . . . . . . . 44 L HD1 . 52460 1 21 . 1 . 1 5 5 LEU HD12 H 1 0.877 . . . . . . . . 44 L HD1 . 52460 1 22 . 1 . 1 5 5 LEU HD13 H 1 0.877 . . . . . . . . 44 L HD1 . 52460 1 23 . 1 . 1 5 5 LEU HD21 H 1 0.935 . . . . . . . . 44 L HD2 . 52460 1 24 . 1 . 1 5 5 LEU HD22 H 1 0.935 . . . . . . . . 44 L HD2 . 52460 1 25 . 1 . 1 5 5 LEU HD23 H 1 0.935 . . . . . . . . 44 L HD2 . 52460 1 26 . 1 . 1 5 5 LEU CA C 13 55.7 . . . . . . . . 44 L CA . 52460 1 27 . 1 . 1 5 5 LEU CB C 13 42.19 . . . . . . . . 44 L CB . 52460 1 28 . 1 . 1 5 5 LEU CG C 13 27.04 . . . . . . . . 44 L CG . 52460 1 29 . 1 . 1 6 6 THR H H 1 8.115 . . . . . . . . 45 T HN . 52460 1 30 . 1 . 1 6 6 THR HA H 1 4.313 . . . . . . . . 45 T HA . 52460 1 31 . 1 . 1 6 6 THR HB H 1 4.226 . . . . . . . . 45 T HB . 52460 1 32 . 1 . 1 6 6 THR HG21 H 1 1.188 . . . . . . . . 45 T HG2 . 52460 1 33 . 1 . 1 6 6 THR HG22 H 1 1.188 . . . . . . . . 45 T HG2 . 52460 1 34 . 1 . 1 6 6 THR HG23 H 1 1.188 . . . . . . . . 45 T HG2 . 52460 1 35 . 1 . 1 6 6 THR CA C 13 61.9 . . . . . . . . 45 T CA . 52460 1 36 . 1 . 1 6 6 THR CB C 13 69.56 . . . . . . . . 45 T CB . 52460 1 37 . 1 . 1 6 6 THR CG2 C 13 21.57 . . . . . . . . 45 T CG2 . 52460 1 38 . 1 . 1 7 7 GLU H H 1 8.337 . . . . . . . . 46 E HN . 52460 1 39 . 1 . 1 7 7 GLU HA H 1 4.265 . . . . . . . . 46 E HA . 52460 1 40 . 1 . 1 7 7 GLU HB2 H 1 1.937 . . . . . . . . 46 E HB2 . 52460 1 41 . 1 . 1 7 7 GLU HB3 H 1 1.937 . . . . . . . . 46 E HB3 . 52460 1 42 . 1 . 1 7 7 GLU HG2 H 1 2.256 . . . . . . . . 46 E HG2 . 52460 1 43 . 1 . 1 7 7 GLU HG3 H 1 2.256 . . . . . . . . 46 E HG3 . 52460 1 44 . 1 . 1 7 7 GLU CA C 13 56.43 . . . . . . . . 46 E CA . 52460 1 45 . 1 . 1 7 7 GLU CB C 13 30.29 . . . . . . . . 46 E CB . 52460 1 46 . 1 . 1 8 8 ASN H H 1 8.497 . . . . . . . . 47 N HN . 52460 1 47 . 1 . 1 8 8 ASN HA H 1 4.655 . . . . . . . . 47 N HA . 52460 1 48 . 1 . 1 8 8 ASN HB2 H 1 2.764 . . . . . . . . 47 N HB2 . 52460 1 49 . 1 . 1 8 8 ASN HB3 H 1 2.764 . . . . . . . . 47 N HB3 . 52460 1 50 . 1 . 1 8 8 ASN CA C 13 53.16 . . . . . . . . 47 N CA . 52460 1 51 . 1 . 1 8 8 ASN CB C 13 38.73 . . . . . . . . 47 N CB . 52460 1 52 . 1 . 1 9 9 LYS H H 1 8.307 . . . . . . . . 48 K HN . 52460 1 53 . 1 . 1 9 9 LYS HA H 1 4.244 . . . . . . . . 48 K HA . 52460 1 54 . 1 . 1 9 9 LYS HB2 H 1 1.638 . . . . . . . . 48 K HB2 . 52460 1 55 . 1 . 1 9 9 LYS HB3 H 1 1.638 . . . . . . . . 48 K HB3 . 52460 1 56 . 1 . 1 9 9 LYS HG2 H 1 1.225 . . . . . . . . 48 K HG2 . 52460 1 57 . 1 . 1 9 9 LYS HG3 H 1 1.225 . . . . . . . . 48 K HG3 . 52460 1 58 . 1 . 1 9 9 LYS HD2 H 1 1.611 . . . . . . . . 48 K HD2 . 52460 1 59 . 1 . 1 9 9 LYS HD3 H 1 1.611 . . . . . . . . 48 K HD3 . 52460 1 60 . 1 . 1 9 9 LYS HE2 H 1 2.96 . . . . . . . . 48 K HE2 . 52460 1 61 . 1 . 1 9 9 LYS HE3 H 1 2.929 . . . . . . . . 48 K HE3 . 52460 1 62 . 1 . 1 9 9 LYS CA C 13 56.43 . . . . . . . . 48 K CA . 52460 1 63 . 1 . 1 9 9 LYS CB C 13 32.8 . . . . . . . . 48 K CB . 52460 1 64 . 1 . 1 9 9 LYS CG C 13 24.52 . . . . . . . . 48 K CG . 52460 1 65 . 1 . 1 9 9 LYS CD C 13 28.92 . . . . . . . . 48 K CD . 52460 1 66 . 1 . 1 9 9 LYS CE C 13 41.85 . . . . . . . . 48 K CE . 52460 1 67 . 1 . 1 10 10 TYR H H 1 8.239 . . . . . . . . 49 Y HN . 52460 1 68 . 1 . 1 10 10 TYR HA H 1 4.616 . . . . . . . . 49 Y HA . 52460 1 69 . 1 . 1 10 10 TYR HB2 H 1 3.122 . . . . . . . . 49 Y HB2 . 52460 1 70 . 1 . 1 10 10 TYR HB3 H 1 2.942 . . . . . . . . 49 Y HB3 . 52460 1 71 . 1 . 1 10 10 TYR CA C 13 57.77 . . . . . . . . 49 Y CA . 52460 1 72 . 1 . 1 10 10 TYR CB C 13 38.54 . . . . . . . . 49 Y CB . 52460 1 73 . 1 . 1 11 11 SER H H 1 8.183 . . . . . . . . 50 S HN . 52460 1 74 . 1 . 1 11 11 SER HA H 1 4.41 . . . . . . . . 50 S HA . 52460 1 75 . 1 . 1 11 11 SER HB2 H 1 3.838 . . . . . . . . 50 S HB2 . 52460 1 76 . 1 . 1 11 11 SER HB3 H 1 3.838 . . . . . . . . 50 S HB3 . 52460 1 77 . 1 . 1 11 11 SER CA C 13 58.29 . . . . . . . . 50 S CA . 52460 1 78 . 1 . 1 11 11 SER CB C 13 63.64 . . . . . . . . 50 S CB . 52460 1 79 . 1 . 1 12 12 GLN H H 1 8.438 . . . . . . . . 51 Q HN . 52460 1 80 . 1 . 1 12 12 GLN HA H 1 4.328 . . . . . . . . 51 Q HA . 52460 1 81 . 1 . 1 12 12 GLN HB2 H 1 2.112 . . . . . . . . 51 Q HB2 . 52460 1 82 . 1 . 1 12 12 GLN HB3 H 1 1.961 . . . . . . . . 51 Q HB3 . 52460 1 83 . 1 . 1 12 12 GLN HG2 H 1 2.363 . . . . . . . . 51 Q HG2 . 52460 1 84 . 1 . 1 12 12 GLN HG3 H 1 2.363 . . . . . . . . 51 Q HG3 . 52460 1 85 . 1 . 1 12 12 GLN CA C 13 56.03 . . . . . . . . 51 Q CA . 52460 1 86 . 1 . 1 12 12 GLN CB C 13 29.24 . . . . . . . . 51 Q CB . 52460 1 87 . 1 . 1 12 12 GLN CG C 13 33.76 . . . . . . . . 51 Q CG . 52460 1 88 . 1 . 1 13 13 LEU H H 1 8.274 . . . . . . . . 52 L HN . 52460 1 89 . 1 . 1 13 13 LEU HA H 1 4.322 . . . . . . . . 52 L HA . 52460 1 90 . 1 . 1 13 13 LEU HB2 H 1 1.622 . . . . . . . . 52 L HB2 . 52460 1 91 . 1 . 1 13 13 LEU HB3 H 1 1.622 . . . . . . . . 52 L HB3 . 52460 1 92 . 1 . 1 13 13 LEU HG H 1 1.631 . . . . . . . . 52 L HG . 52460 1 93 . 1 . 1 13 13 LEU HD11 H 1 0.916 . . . . . . . . 52 L HD1 . 52460 1 94 . 1 . 1 13 13 LEU HD12 H 1 0.916 . . . . . . . . 52 L HD1 . 52460 1 95 . 1 . 1 13 13 LEU HD13 H 1 0.916 . . . . . . . . 52 L HD1 . 52460 1 96 . 1 . 1 13 13 LEU HD21 H 1 0.916 . . . . . . . . 52 L HD2 . 52460 1 97 . 1 . 1 13 13 LEU HD22 H 1 0.916 . . . . . . . . 52 L HD2 . 52460 1 98 . 1 . 1 13 13 LEU HD23 H 1 0.916 . . . . . . . . 52 L HD2 . 52460 1 99 . 1 . 1 13 13 LEU CA C 13 55.27 . . . . . . . . 52 L CA . 52460 1 100 . 1 . 1 13 13 LEU CB C 13 42.23 . . . . . . . . 52 L CB . 52460 1 101 . 1 . 1 13 13 LEU CG C 13 27.04 . . . . . . . . 52 L CG . 52460 1 102 . 1 . 1 14 14 ASP H H 1 8.332 . . . . . . . . 53 D HN . 52460 1 103 . 1 . 1 14 14 ASP HA H 1 4.578 . . . . . . . . 53 D HA . 52460 1 104 . 1 . 1 14 14 ASP HB2 H 1 2.717 . . . . . . . . 53 D HB2 . 52460 1 105 . 1 . 1 14 14 ASP HB3 H 1 2.659 . . . . . . . . 53 D HB3 . 52460 1 106 . 1 . 1 14 14 ASP CA C 13 54.41 . . . . . . . . 53 D CA . 52460 1 107 . 1 . 1 14 14 ASP CB C 13 40.99 . . . . . . . . 53 D CB . 52460 1 108 . 1 . 1 15 15 GLU H H 1 8.293 . . . . . . . . 54 E HN . 52460 1 109 . 1 . 1 15 15 GLU HA H 1 4.265 . . . . . . . . 54 E HA . 52460 1 110 . 1 . 1 15 15 GLU HB2 H 1 1.978 . . . . . . . . 54 E HB2 . 52460 1 111 . 1 . 1 15 15 GLU HB3 H 1 1.978 . . . . . . . . 54 E HB3 . 52460 1 112 . 1 . 1 15 15 GLU HG2 H 1 2.25 . . . . . . . . 54 E HG2 . 52460 1 113 . 1 . 1 15 15 GLU HG3 H 1 2.25 . . . . . . . . 54 E HG3 . 52460 1 114 . 1 . 1 15 15 GLU CA C 13 56.43 . . . . . . . . 54 E CA . 52460 1 115 . 1 . 1 15 15 GLU CB C 13 30.27 . . . . . . . . 54 E CB . 52460 1 116 . 1 . 1 15 15 GLU CG C 13 36.14 . . . . . . . . 54 E CG . 52460 1 117 . 1 . 1 16 16 GLU H H 1 8.438 . . . . . . . . 55 E HN . 52460 1 118 . 1 . 1 16 16 GLU HA H 1 4.255 . . . . . . . . 55 E HA . 52460 1 119 . 1 . 1 16 16 GLU HB2 H 1 2.017 . . . . . . . . 55 E HB2 . 52460 1 120 . 1 . 1 16 16 GLU HB3 H 1 2.017 . . . . . . . . 55 E HB3 . 52460 1 121 . 1 . 1 16 16 GLU HG2 H 1 2.263 . . . . . . . . 55 E HG2 . 52460 1 122 . 1 . 1 16 16 GLU HG3 H 1 2.229 . . . . . . . . 55 E HG3 . 52460 1 123 . 1 . 1 16 16 GLU CA C 13 56.43 . . . . . . . . 55 E CA . 52460 1 124 . 1 . 1 16 16 GLU CB C 13 30.27 . . . . . . . . 55 E CB . 52460 1 125 . 1 . 1 16 16 GLU CG C 13 36.14 . . . . . . . . 55 E CG . 52460 1 126 . 1 . 1 17 17 GLN H H 1 8.454 . . . . . . . . 56 Q HN . 52460 1 127 . 1 . 1 17 17 GLN HA H 1 4.596 . . . . . . . . 56 Q HA . 52460 1 128 . 1 . 1 17 17 GLN HB2 H 1 2.093 . . . . . . . . 56 Q HB2 . 52460 1 129 . 1 . 1 17 17 GLN HB3 H 1 1.93 . . . . . . . . 56 Q HB3 . 52460 1 130 . 1 . 1 17 17 GLN HG2 H 1 2.385 . . . . . . . . 56 Q HG2 . 52460 1 131 . 1 . 1 17 17 GLN HG3 H 1 2.385 . . . . . . . . 56 Q HG3 . 52460 1 132 . 1 . 1 17 17 GLN CA C 13 53.39 . . . . . . . . 56 Q CA . 52460 1 133 . 1 . 1 17 17 GLN CB C 13 28.92 . . . . . . . . 56 Q CB . 52460 1 134 . 1 . 1 18 18 PRO HA H 1 4.427 . . . . . . . . 57 P HA . 52460 1 135 . 1 . 1 18 18 PRO HB2 H 1 2.292 . . . . . . . . 57 P HB2 . 52460 1 136 . 1 . 1 18 18 PRO HD2 H 1 3.777 . . . . . . . . 57 P HD2 . 52460 1 137 . 1 . 1 18 18 PRO HD3 H 1 3.648 . . . . . . . . 57 P HD3 . 52460 1 138 . 1 . 1 18 18 PRO CA C 13 63 . . . . . . . . 57 P CA . 52460 1 139 . 1 . 1 18 18 PRO CB C 13 32.16 . . . . . . . . 57 P CB . 52460 1 140 . 1 . 1 18 18 PRO CD C 13 50.66 . . . . . . . . 57 P CD . 52460 1 141 . 1 . 1 19 19 MET H H 1 8.526 . . . . . . . . 58 M HN . 52460 1 142 . 1 . 1 19 19 MET HA H 1 4.425 . . . . . . . . 58 M HA . 52460 1 143 . 1 . 1 19 19 MET HB2 H 1 2.029 . . . . . . . . 58 M HB2 . 52460 1 144 . 1 . 1 19 19 MET HB3 H 1 2.029 . . . . . . . . 58 M HB3 . 52460 1 145 . 1 . 1 19 19 MET HG2 H 1 2.611 . . . . . . . . 58 M HG2 . 52460 1 146 . 1 . 1 19 19 MET HG3 H 1 2.611 . . . . . . . . 58 M HG3 . 52460 1 147 . 1 . 1 19 19 MET HE1 H 1 2.032 . . . . . . . . 58 M HE . 52460 1 148 . 1 . 1 19 19 MET HE2 H 1 2.032 . . . . . . . . 58 M HE . 52460 1 149 . 1 . 1 19 19 MET HE3 H 1 2.032 . . . . . . . . 58 M HE . 52460 1 150 . 1 . 1 19 19 MET CA C 13 55.51 . . . . . . . . 58 M CA . 52460 1 151 . 1 . 1 19 19 MET CB C 13 33.29 . . . . . . . . 58 M CB . 52460 1 152 . 1 . 1 20 20 GLU H H 1 8.515 . . . . . . . . 59 E HN . 52460 1 153 . 1 . 1 20 20 GLU HA H 1 4.355 . . . . . . . . 59 E HA . 52460 1 154 . 1 . 1 20 20 GLU HB2 H 1 1.924 . . . . . . . . 59 E HB2 . 52460 1 155 . 1 . 1 20 20 GLU HB3 H 1 1.924 . . . . . . . . 59 E HB3 . 52460 1 156 . 1 . 1 20 20 GLU HG2 H 1 2.26 . . . . . . . . 59 E HG2 . 52460 1 157 . 1 . 1 20 20 GLU HG3 H 1 2.26 . . . . . . . . 59 E HG3 . 52460 1 158 . 1 . 1 20 20 GLU CA C 13 56.26 . . . . . . . . 59 E CA . 52460 1 159 . 1 . 1 20 20 GLU CB C 13 30.29 . . . . . . . . 59 E CB . 52460 1 160 . 1 . 1 20 20 GLU CG C 13 36.14 . . . . . . . . 59 E CG . 52460 1 161 . 1 . 1 21 21 ILE H H 1 8.292 . . . . . . . . 60 I HN . 52460 1 162 . 1 . 1 21 21 ILE HA H 1 4.224 . . . . . . . . 60 I HA . 52460 1 163 . 1 . 1 21 21 ILE HB H 1 1.892 . . . . . . . . 60 I HB . 52460 1 164 . 1 . 1 21 21 ILE HG12 H 1 1.442 . . . . . . . . 60 I HG12 . 52460 1 165 . 1 . 1 21 21 ILE HG13 H 1 1.187 . . . . . . . . 60 I HG13 . 52460 1 166 . 1 . 1 21 21 ILE HG21 H 1 0.919 . . . . . . . . 60 I HG2 . 52460 1 167 . 1 . 1 21 21 ILE HG22 H 1 0.919 . . . . . . . . 60 I HG2 . 52460 1 168 . 1 . 1 21 21 ILE HG23 H 1 0.919 . . . . . . . . 60 I HG2 . 52460 1 169 . 1 . 1 21 21 ILE HD11 H 1 0.886 . . . . . . . . 60 I HD1 . 52460 1 170 . 1 . 1 21 21 ILE HD12 H 1 0.886 . . . . . . . . 60 I HD1 . 52460 1 171 . 1 . 1 21 21 ILE HD13 H 1 0.886 . . . . . . . . 60 I HD1 . 52460 1 172 . 1 . 1 21 21 ILE CA C 13 60.88 . . . . . . . . 60 I CA . 52460 1 173 . 1 . 1 21 21 ILE CB C 13 39.24 . . . . . . . . 60 I CB . 52460 1 174 . 1 . 1 21 21 ILE CG1 C 13 26.89 . . . . . . . . 60 I CG1 . 52460 1 175 . 1 . 1 21 21 ILE CG2 C 13 17.58 . . . . . . . . 60 I CG2 . 52460 1 176 . 1 . 1 21 21 ILE CD1 C 13 13.02 . . . . . . . . 60 I CD1 . 52460 1 177 . 1 . 1 22 22 ASP H H 1 8.041 . . . . . . . . 61 D HN . 52460 1 178 . 1 . 1 22 22 ASP HA H 1 4.354 . . . . . . . . 61 D HA . 52460 1 179 . 1 . 1 22 22 ASP HB2 H 1 2.615 . . . . . . . . 61 D HB2 . 52460 1 180 . 1 . 1 22 22 ASP HB3 H 1 2.569 . . . . . . . . 61 D HB3 . 52460 1 181 . 1 . 1 22 22 ASP CA C 13 56.03 . . . . . . . . 61 D CA . 52460 1 182 . 1 . 1 22 22 ASP CB C 13 42.02 . . . . . . . . 61 D CB . 52460 1 stop_ save_