data_50106 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50106 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of human Grb2 N-terminal SH3 domain conjugated with Sos1-derived modified peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-29 _Entry.Accession_date 2019-11-29 _Entry.Last_release_date 2019-12-02 _Entry.Original_release_date 2019-12-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 Dmitrii Luzik . A. . . 50106 2 Olga Rogacheva . N. . . 50106 3 Sergei Izmailov . A. . . 50106 4 Maria Indeykina . I. . . 50106 5 Alexei Kononikhin . S. . . 50106 6 Nikolai Skrynnikov . R. . . 50106 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50106 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 151 50106 '15N chemical shifts' 52 50106 '1H chemical shifts' 52 50106 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 . . 2020-01-13 . original BMRB . 50106 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50104 'human Grb2 N-terminal SH3 domain in complex with Sos1-derived peptide' 50106 PDB 1GBQ . 50106 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50106 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31882608 _Citation.Full_citation . _Citation.Title ; Molecular Dynamics model of peptide-protein conjugation: case study of covalent complex between Sos1 peptide and N-terminal SH3 domain from Grb2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 20219 _Citation.Page_last 20219 _Citation.Year 2019 _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 Dmitrii Luzik . A. . . 50106 1 2 Olga Rogacheva . N. . . 50106 1 3 Sergei Izmailov . A. . . 50106 1 4 Maria Indeykina . I. . . 50106 1 5 Alexei Kononikhin . S. . . 50106 1 6 Nikolai Skrynnikov . R. . . 50106 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50106 _Assembly.ID 1 _Assembly.Name "Grb2 N-SH3 - Sos1X' conjugate" _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 'Grb2 N-SH3' 1 $entity_1 . . yes native no no . . . 50106 1 2 Sos1X' 2 $entity_2 . . no native no no . . . 50106 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 . 1 CYS 46 46 SG . 2 . 2 X 12 12 na . . . . . . . . . . . . 50106 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50106 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGHHHHHHGLVPRGSEAIAK YDFKATADDELSFKRGDILK VLNEECDQNWYKAELNGKDG FIPKNYIEMKPHPG ; _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 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _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 -13 MET . 50106 1 2 -12 GLY . 50106 1 3 -11 HIS . 50106 1 4 -10 HIS . 50106 1 5 -9 HIS . 50106 1 6 -8 HIS . 50106 1 7 -7 HIS . 50106 1 8 -6 HIS . 50106 1 9 -5 GLY . 50106 1 10 -4 LEU . 50106 1 11 -3 VAL . 50106 1 12 -2 PRO . 50106 1 13 -1 ARG . 50106 1 14 0 GLY . 50106 1 15 1 SER . 50106 1 16 2 GLU . 50106 1 17 3 ALA . 50106 1 18 4 ILE . 50106 1 19 5 ALA . 50106 1 20 6 LYS . 50106 1 21 7 TYR . 50106 1 22 8 ASP . 50106 1 23 9 PHE . 50106 1 24 10 LYS . 50106 1 25 11 ALA . 50106 1 26 12 THR . 50106 1 27 13 ALA . 50106 1 28 14 ASP . 50106 1 29 15 ASP . 50106 1 30 16 GLU . 50106 1 31 17 LEU . 50106 1 32 18 SER . 50106 1 33 19 PHE . 50106 1 34 20 LYS . 50106 1 35 21 ARG . 50106 1 36 22 GLY . 50106 1 37 23 ASP . 50106 1 38 24 ILE . 50106 1 39 25 LEU . 50106 1 40 26 LYS . 50106 1 41 27 VAL . 50106 1 42 28 LEU . 50106 1 43 29 ASN . 50106 1 44 30 GLU . 50106 1 45 31 GLU . 50106 1 46 32 CYS . 50106 1 47 33 ASP . 50106 1 48 34 GLN . 50106 1 49 35 ASN . 50106 1 50 36 TRP . 50106 1 51 37 TYR . 50106 1 52 38 LYS . 50106 1 53 39 ALA . 50106 1 54 40 GLU . 50106 1 55 41 LEU . 50106 1 56 42 ASN . 50106 1 57 43 GLY . 50106 1 58 44 LYS . 50106 1 59 45 ASP . 50106 1 60 46 GLY . 50106 1 61 47 PHE . 50106 1 62 48 ILE . 50106 1 63 49 PRO . 50106 1 64 50 LYS . 50106 1 65 51 ASN . 50106 1 66 52 TYR . 50106 1 67 53 ILE . 50106 1 68 54 GLU . 50106 1 69 55 MET . 50106 1 70 56 LYS . 50106 1 71 57 PRO . 50106 1 72 58 HIS . 50106 1 73 59 PRO . 50106 1 74 60 GLY . 50106 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 . MET 1 1 50106 1 . GLY 2 2 50106 1 . HIS 3 3 50106 1 . HIS 4 4 50106 1 . HIS 5 5 50106 1 . HIS 6 6 50106 1 . HIS 7 7 50106 1 . HIS 8 8 50106 1 . GLY 9 9 50106 1 . LEU 10 10 50106 1 . VAL 11 11 50106 1 . PRO 12 12 50106 1 . ARG 13 13 50106 1 . GLY 14 14 50106 1 . SER 15 15 50106 1 . GLU 16 16 50106 1 . ALA 17 17 50106 1 . ILE 18 18 50106 1 . ALA 19 19 50106 1 . LYS 20 20 50106 1 . TYR 21 21 50106 1 . ASP 22 22 50106 1 . PHE 23 23 50106 1 . LYS 24 24 50106 1 . ALA 25 25 50106 1 . THR 26 26 50106 1 . ALA 27 27 50106 1 . ASP 28 28 50106 1 . ASP 29 29 50106 1 . GLU 30 30 50106 1 . LEU 31 31 50106 1 . SER 32 32 50106 1 . PHE 33 33 50106 1 . LYS 34 34 50106 1 . ARG 35 35 50106 1 . GLY 36 36 50106 1 . ASP 37 37 50106 1 . ILE 38 38 50106 1 . LEU 39 39 50106 1 . LYS 40 40 50106 1 . VAL 41 41 50106 1 . LEU 42 42 50106 1 . ASN 43 43 50106 1 . GLU 44 44 50106 1 . GLU 45 45 50106 1 . CYS 46 46 50106 1 . ASP 47 47 50106 1 . GLN 48 48 50106 1 . ASN 49 49 50106 1 . TRP 50 50 50106 1 . TYR 51 51 50106 1 . LYS 52 52 50106 1 . ALA 53 53 50106 1 . GLU 54 54 50106 1 . LEU 55 55 50106 1 . ASN 56 56 50106 1 . GLY 57 57 50106 1 . LYS 58 58 50106 1 . ASP 59 59 50106 1 . GLY 60 60 50106 1 . PHE 61 61 50106 1 . ILE 62 62 50106 1 . PRO 63 63 50106 1 . LYS 64 64 50106 1 . ASN 65 65 50106 1 . TYR 66 66 50106 1 . ILE 67 67 50106 1 . GLU 68 68 50106 1 . MET 69 69 50106 1 . LYS 70 70 50106 1 . PRO 71 71 50106 1 . HIS 72 72 50106 1 . PRO 73 73 50106 1 . GLY 74 74 50106 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50106 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VPPPVPPRRRKX ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 ; Peptide Sos1X' contains non-native residue X' - Ne-chloroacetyl lysine, covalently attached to Cys32 of protein, and forming with it's side chain S-(2-propylamino-2-oxoethyl)-cysteine after SN2 reaction, where Cl is a leaving group. ; _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 . VAL . 50106 2 2 . PRO . 50106 2 3 . PRO . 50106 2 4 . PRO . 50106 2 5 . VAL . 50106 2 6 . PRO . 50106 2 7 . PRO . 50106 2 8 . ARG . 50106 2 9 . ARG . 50106 2 10 . ARG . 50106 2 11 . LYS . 50106 2 12 . X . 50106 2 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 . VAL 1 1 50106 2 . PRO 2 2 50106 2 . PRO 3 3 50106 2 . PRO 4 4 50106 2 . VAL 5 5 50106 2 . PRO 6 6 50106 2 . PRO 7 7 50106 2 . ARG 8 8 50106 2 . ARG 9 9 50106 2 . ARG 10 10 50106 2 . LYS 11 11 50106 2 . X 12 12 50106 2 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 50106 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50106 1 2 2 $entity_2 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 50106 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 50106 _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 . . . plasmid . . pET28 . . . 50106 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . plasmid . . . . . . 50106 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50106 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . 1.2 . . mM . . . . 50106 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 2.5 . . mM . . . . 50106 1 3 'Sodium Phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50106 1 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50106 1 5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 50106 1 6 NaN3 'natural abundance' . . . . . . 0.03 . . % . . . . 50106 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 50106 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details 'Buffer composition: 20mM Sodium Phosphate, 150mM NaCl, pH=7.2+ 10mM DTT, +0.03% NaN3' 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' 0.15 . M 50106 1 pH 7.2 . pH 50106 1 pressure 1 . atm 50106 1 temperature 298 . K 50106 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50106 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 50106 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50106 1 . processing 50106 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50106 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 50106 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50106 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 50106 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 50106 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50106 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50106 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50106 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50106 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50106 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 50106 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 50106 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50106 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50106 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 50106 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 50106 1 2 '3D HNCO' . . . 50106 1 3 '3D HN(CA)CO' . . . 50106 1 4 '3D HNCACB' . . . 50106 1 5 '3D HN(CO)CA' . . . 50106 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 16 16 GLU H H 1 8.559 0.010 . 1 . . . . . 2 GLU H . 50106 1 2 . 1 1 16 16 GLU C C 13 174.732 0.1 . 1 . . . . . 2 GLU C . 50106 1 3 . 1 1 16 16 GLU CA C 13 55.997 0.1 . 1 . . . . . 2 GLU CA . 50106 1 4 . 1 1 16 16 GLU CB C 13 32.800 0.1 . 1 . . . . . 2 GLU CB . 50106 1 5 . 1 1 16 16 GLU N N 15 122.731 0.1 . 1 . . . . . 2 GLU N . 50106 1 6 . 1 1 17 17 ALA H H 1 8.940 0.010 . 1 . . . . . 3 ALA H . 50106 1 7 . 1 1 17 17 ALA C C 13 174.417 0.1 . 1 . . . . . 3 ALA C . 50106 1 8 . 1 1 17 17 ALA CA C 13 50.384 0.1 . 1 . . . . . 3 ALA CA . 50106 1 9 . 1 1 17 17 ALA CB C 13 24.379 0.1 . 1 . . . . . 3 ALA CB . 50106 1 10 . 1 1 17 17 ALA N N 15 124.380 0.1 . 1 . . . . . 3 ALA N . 50106 1 11 . 1 1 18 18 ILE H H 1 8.788 0.010 . 1 . . . . . 4 ILE H . 50106 1 12 . 1 1 18 18 ILE C C 13 176.185 0.1 . 1 . . . . . 4 ILE C . 50106 1 13 . 1 1 18 18 ILE CA C 13 58.969 0.1 . 1 . . . . . 4 ILE CA . 50106 1 14 . 1 1 18 18 ILE CB C 13 40.807 0.1 . 1 . . . . . 4 ILE CB . 50106 1 15 . 1 1 18 18 ILE N N 15 119.321 0.1 . 1 . . . . . 4 ILE N . 50106 1 16 . 1 1 19 19 ALA H H 1 8.825 0.010 . 1 . . . . . 5 ALA H . 50106 1 17 . 1 1 19 19 ALA C C 13 179.044 0.1 . 1 . . . . . 5 ALA C . 50106 1 18 . 1 1 19 19 ALA CA C 13 52.778 0.1 . 1 . . . . . 5 ALA CA . 50106 1 19 . 1 1 19 19 ALA CB C 13 21.737 0.1 . 1 . . . . . 5 ALA CB . 50106 1 20 . 1 1 19 19 ALA N N 15 128.458 0.1 . 1 . . . . . 5 ALA N . 50106 1 21 . 1 1 20 20 LYS H H 1 9.378 0.010 . 1 . . . . . 6 LYS H . 50106 1 22 . 1 1 20 20 LYS C C 13 174.417 0.1 . 1 . . . . . 6 LYS C . 50106 1 23 . 1 1 20 20 LYS CA C 13 57.006 0.1 . 1 . . . . . 6 LYS CA . 50106 1 24 . 1 1 20 20 LYS CB C 13 33.543 0.1 . 1 . . . . . 6 LYS CB . 50106 1 25 . 1 1 20 20 LYS N N 15 125.893 0.1 . 1 . . . . . 6 LYS N . 50106 1 26 . 1 1 21 21 TYR H H 1 7.355 0.010 . 1 . . . . . 7 TYR H . 50106 1 27 . 1 1 21 21 TYR C C 13 173.351 0.1 . 1 . . . . . 7 TYR C . 50106 1 28 . 1 1 21 21 TYR CA C 13 54.264 0.1 . 1 . . . . . 7 TYR CA . 50106 1 29 . 1 1 21 21 TYR CB C 13 43.119 0.1 . 1 . . . . . 7 TYR CB . 50106 1 30 . 1 1 21 21 TYR N N 15 112.800 0.1 . 1 . . . . . 7 TYR N . 50106 1 31 . 1 1 22 22 ASP H H 1 8.407 0.010 . 1 . . . . . 8 ASP H . 50106 1 32 . 1 1 22 22 ASP C C 13 175.676 0.1 . 1 . . . . . 8 ASP C . 50106 1 33 . 1 1 22 22 ASP CA C 13 54.511 0.1 . 1 . . . . . 8 ASP CA . 50106 1 34 . 1 1 22 22 ASP CB C 13 41.468 0.1 . 1 . . . . . 8 ASP CB . 50106 1 35 . 1 1 22 22 ASP N N 15 118.164 0.1 . 1 . . . . . 8 ASP N . 50106 1 36 . 1 1 23 23 PHE H H 1 8.468 0.010 . 1 . . . . . 9 PHE H . 50106 1 37 . 1 1 23 23 PHE C C 13 172.818 0.1 . 1 . . . . . 9 PHE C . 50106 1 38 . 1 1 23 23 PHE CA C 13 57.401 0.1 . 1 . . . . . 9 PHE CA . 50106 1 39 . 1 1 23 23 PHE CB C 13 42.706 0.1 . 1 . . . . . 9 PHE CB . 50106 1 40 . 1 1 23 23 PHE N N 15 121.125 0.1 . 1 . . . . . 9 PHE N . 50106 1 41 . 1 1 24 24 LYS H H 1 7.347 0.010 . 1 . . . . . 10 LYS H . 50106 1 42 . 1 1 24 24 LYS C C 13 173.205 0.1 . 1 . . . . . 10 LYS C . 50106 1 43 . 1 1 24 24 LYS CA C 13 53.355 0.1 . 1 . . . . . 10 LYS CA . 50106 1 44 . 1 1 24 24 LYS CB C 13 33.047 0.1 . 1 . . . . . 10 LYS CB . 50106 1 45 . 1 1 24 24 LYS N N 15 128.811 0.1 . 1 . . . . . 10 LYS N . 50106 1 46 . 1 1 25 25 ALA H H 1 8.148 0.010 . 1 . . . . . 11 ALA H . 50106 1 47 . 1 1 25 25 ALA C C 13 178.390 0.1 . 1 . . . . . 11 ALA C . 50106 1 48 . 1 1 25 25 ALA CA C 13 53.190 0.1 . 1 . . . . . 11 ALA CA . 50106 1 49 . 1 1 25 25 ALA CB C 13 20.829 0.1 . 1 . . . . . 11 ALA CB . 50106 1 50 . 1 1 25 25 ALA N N 15 126.579 0.1 . 1 . . . . . 11 ALA N . 50106 1 51 . 1 1 26 26 THR H H 1 9.045 0.010 . 1 . . . . . 12 THR H . 50106 1 52 . 1 1 26 26 THR C C 13 173.399 0.1 . 1 . . . . . 12 THR C . 50106 1 53 . 1 1 26 26 THR CA C 13 61.693 0.1 . 1 . . . . . 12 THR CA . 50106 1 54 . 1 1 26 26 THR CB C 13 69.701 0.1 . 1 . . . . . 12 THR CB . 50106 1 55 . 1 1 26 26 THR N N 15 113.563 0.1 . 1 . . . . . 12 THR N . 50106 1 56 . 1 1 27 27 ALA H H 1 7.493 0.010 . 1 . . . . . 13 ALA H . 50106 1 57 . 1 1 27 27 ALA C C 13 178.388 0.1 . 1 . . . . . 13 ALA C . 50106 1 58 . 1 1 27 27 ALA CA C 13 50.714 0.1 . 1 . . . . . 13 ALA CA . 50106 1 59 . 1 1 27 27 ALA CB C 13 22.728 0.1 . 1 . . . . . 13 ALA CB . 50106 1 60 . 1 1 27 27 ALA N N 15 123.567 0.1 . 1 . . . . . 13 ALA N . 50106 1 61 . 1 1 28 28 ASP H H 1 8.697 0.010 . 1 . . . . . 14 ASP H . 50106 1 62 . 1 1 28 28 ASP C C 13 175.870 0.1 . 1 . . . . . 14 ASP C . 50106 1 63 . 1 1 28 28 ASP CA C 13 56.740 0.1 . 1 . . . . . 14 ASP CA . 50106 1 64 . 1 1 28 28 ASP CB C 13 40.642 0.1 . 1 . . . . . 14 ASP CB . 50106 1 65 . 1 1 28 28 ASP N N 15 118.769 0.1 . 1 . . . . . 14 ASP N . 50106 1 66 . 1 1 29 29 ASP H H 1 8.233 0.010 . 1 . . . . . 15 ASP H . 50106 1 67 . 1 1 29 29 ASP C C 13 176.016 0.1 . 1 . . . . . 15 ASP C . 50106 1 68 . 1 1 29 29 ASP CA C 13 52.612 0.1 . 1 . . . . . 15 ASP CA . 50106 1 69 . 1 1 29 29 ASP CB C 13 39.404 0.1 . 1 . . . . . 15 ASP CB . 50106 1 70 . 1 1 29 29 ASP N N 15 115.324 0.1 . 1 . . . . . 15 ASP N . 50106 1 71 . 1 1 30 30 GLU H H 1 7.529 0.010 . 1 . . . . . 16 GLU H . 50106 1 72 . 1 1 30 30 GLU C C 13 175.265 0.1 . 1 . . . . . 16 GLU C . 50106 1 73 . 1 1 30 30 GLU CA C 13 55.089 0.1 . 1 . . . . . 16 GLU CA . 50106 1 74 . 1 1 30 30 GLU CB C 13 32.717 0.1 . 1 . . . . . 16 GLU CB . 50106 1 75 . 1 1 30 30 GLU N N 15 119.663 0.1 . 1 . . . . . 16 GLU N . 50106 1 76 . 1 1 31 31 LEU H H 1 8.201 0.010 . 1 . . . . . 17 LEU H . 50106 1 77 . 1 1 31 31 LEU C C 13 174.610 0.1 . 1 . . . . . 17 LEU C . 50106 1 78 . 1 1 31 31 LEU CA C 13 53.438 0.1 . 1 . . . . . 17 LEU CA . 50106 1 79 . 1 1 31 31 LEU CB C 13 45.348 0.1 . 1 . . . . . 17 LEU CB . 50106 1 80 . 1 1 31 31 LEU N N 15 124.091 0.1 . 1 . . . . . 17 LEU N . 50106 1 81 . 1 1 32 32 SER H H 1 7.827 0.010 . 1 . . . . . 18 SER H . 50106 1 82 . 1 1 32 32 SER C C 13 173.835 0.1 . 1 . . . . . 18 SER C . 50106 1 83 . 1 1 32 32 SER CA C 13 58.804 0.1 . 1 . . . . . 18 SER CA . 50106 1 84 . 1 1 32 32 SER CB C 13 64.500 0.1 . 1 . . . . . 18 SER CB . 50106 1 85 . 1 1 32 32 SER N N 15 117.270 0.1 . 1 . . . . . 18 SER N . 50106 1 86 . 1 1 33 33 PHE H H 1 8.780 0.010 . 1 . . . . . 19 PHE H . 50106 1 87 . 1 1 33 33 PHE C C 13 173.690 0.1 . 1 . . . . . 19 PHE C . 50106 1 88 . 1 1 33 33 PHE CA C 13 56.823 0.1 . 1 . . . . . 19 PHE CA . 50106 1 89 . 1 1 33 33 PHE CB C 13 40.229 0.1 . 1 . . . . . 19 PHE CB . 50106 1 90 . 1 1 33 33 PHE N N 15 115.929 0.1 . 1 . . . . . 19 PHE N . 50106 1 91 . 1 1 34 34 LYS H H 1 9.675 0.010 . 1 . . . . . 20 LYS H . 50106 1 92 . 1 1 34 34 LYS C C 13 175.725 0.1 . 1 . . . . . 20 LYS C . 50106 1 93 . 1 1 34 34 LYS CA C 13 53.438 0.1 . 1 . . . . . 20 LYS CA . 50106 1 94 . 1 1 34 34 LYS CB C 13 35.276 0.1 . 1 . . . . . 20 LYS CB . 50106 1 95 . 1 1 34 34 LYS N N 15 121.420 0.1 . 1 . . . . . 20 LYS N . 50106 1 96 . 1 1 35 35 ARG H H 1 9.170 0.010 . 1 . . . . . 21 ARG H . 50106 1 97 . 1 1 35 35 ARG C C 13 176.985 0.1 . 1 . . . . . 21 ARG C . 50106 1 98 . 1 1 35 35 ARG CA C 13 58.391 0.1 . 1 . . . . . 21 ARG CA . 50106 1 99 . 1 1 35 35 ARG CB C 13 29.993 0.1 . 1 . . . . . 21 ARG CB . 50106 1 100 . 1 1 35 35 ARG N N 15 121.059 0.1 . 1 . . . . . 21 ARG N . 50106 1 101 . 1 1 36 36 GLY H H 1 8.921 0.010 . 1 . . . . . 22 GLY H . 50106 1 102 . 1 1 36 36 GLY C C 13 174.126 0.1 . 1 . . . . . 22 GLY C . 50106 1 103 . 1 1 36 36 GLY CA C 13 44.770 0.1 . 1 . . . . . 22 GLY CA . 50106 1 104 . 1 1 36 36 GLY N N 15 115.403 0.1 . 1 . . . . . 22 GLY N . 50106 1 105 . 1 1 37 37 ASP H H 1 8.545 0.010 . 1 . . . . . 23 ASP H . 50106 1 106 . 1 1 37 37 ASP C C 13 174.732 0.1 . 1 . . . . . 23 ASP C . 50106 1 107 . 1 1 37 37 ASP CA C 13 55.997 0.1 . 1 . . . . . 23 ASP CA . 50106 1 108 . 1 1 37 37 ASP CB C 13 41.715 0.1 . 1 . . . . . 23 ASP CB . 50106 1 109 . 1 1 37 37 ASP N N 15 122.288 0.1 . 1 . . . . . 23 ASP N . 50106 1 110 . 1 1 38 38 ILE H H 1 8.150 0.010 . 1 . . . . . 24 ILE H . 50106 1 111 . 1 1 38 38 ILE C C 13 175.797 0.1 . 1 . . . . . 24 ILE C . 50106 1 112 . 1 1 38 38 ILE CA C 13 59.547 0.1 . 1 . . . . . 24 ILE CA . 50106 1 113 . 1 1 38 38 ILE CB C 13 37.505 0.1 . 1 . . . . . 24 ILE CB . 50106 1 114 . 1 1 38 38 ILE N N 15 119.663 0.1 . 1 . . . . . 24 ILE N . 50106 1 115 . 1 1 39 39 LEU H H 1 9.021 0.010 . 1 . . . . . 25 LEU H . 50106 1 116 . 1 1 39 39 LEU C C 13 175.265 0.1 . 1 . . . . . 25 LEU C . 50106 1 117 . 1 1 39 39 LEU CA C 13 53.933 0.1 . 1 . . . . . 25 LEU CA . 50106 1 118 . 1 1 39 39 LEU CB C 13 44.522 0.1 . 1 . . . . . 25 LEU CB . 50106 1 119 . 1 1 39 39 LEU N N 15 127.959 0.1 . 1 . . . . . 25 LEU N . 50106 1 120 . 1 1 40 40 LYS H H 1 8.159 0.010 . 1 . . . . . 26 LYS H . 50106 1 121 . 1 1 40 40 LYS C C 13 175.870 0.1 . 1 . . . . . 26 LYS C . 50106 1 122 . 1 1 40 40 LYS CA C 13 55.254 0.1 . 1 . . . . . 26 LYS CA . 50106 1 123 . 1 1 40 40 LYS CB C 13 33.377 0.1 . 1 . . . . . 26 LYS CB . 50106 1 124 . 1 1 40 40 LYS N N 15 120.912 0.1 . 1 . . . . . 26 LYS N . 50106 1 125 . 1 1 41 41 VAL H H 1 8.711 0.010 . 1 . . . . . 27 VAL H . 50106 1 126 . 1 1 41 41 VAL C C 13 175.604 0.1 . 1 . . . . . 27 VAL C . 50106 1 127 . 1 1 41 41 VAL CA C 13 63.840 0.1 . 1 . . . . . 27 VAL CA . 50106 1 128 . 1 1 41 41 VAL CB C 13 32.057 0.1 . 1 . . . . . 27 VAL CB . 50106 1 129 . 1 1 41 41 VAL N N 15 125.551 0.1 . 1 . . . . . 27 VAL N . 50106 1 130 . 1 1 42 42 LEU H H 1 9.052 0.010 . 1 . . . . . 28 LEU H . 50106 1 131 . 1 1 42 42 LEU C C 13 177.178 0.1 . 1 . . . . . 28 LEU C . 50106 1 132 . 1 1 42 42 LEU CA C 13 55.089 0.1 . 1 . . . . . 28 LEU CA . 50106 1 133 . 1 1 42 42 LEU CB C 13 42.871 0.1 . 1 . . . . . 28 LEU CB . 50106 1 134 . 1 1 42 42 LEU N N 15 128.003 0.1 . 1 . . . . . 28 LEU N . 50106 1 135 . 1 1 45 45 GLU H H 1 8.728 0.010 . 1 . . . . . 31 GLU H . 50106 1 136 . 1 1 45 45 GLU C C 13 176.621 0.1 . 1 . . . . . 31 GLU C . 50106 1 137 . 1 1 45 45 GLU CA C 13 56.410 0.1 . 1 . . . . . 31 GLU CA . 50106 1 138 . 1 1 45 45 GLU CB C 13 31.148 0.1 . 1 . . . . . 31 GLU CB . 50106 1 139 . 1 1 45 45 GLU N N 15 122.715 0.1 . 1 . . . . . 31 GLU N . 50106 1 140 . 1 1 46 46 CYS H H 1 8.540 0.010 . 1 . . . . . 32 CYS H . 50106 1 141 . 1 1 46 46 CYS C C 13 174.102 0.1 . 1 . . . . . 32 CYS C . 50106 1 142 . 1 1 46 46 CYS CA C 13 57.318 0.1 . 1 . . . . . 32 CYS CA . 50106 1 143 . 1 1 46 46 CYS CB C 13 35.441 0.1 . 1 . . . . . 32 CYS CB . 50106 1 144 . 1 1 46 46 CYS N N 15 119.847 0.1 . 1 . . . . . 32 CYS N . 50106 1 145 . 1 1 47 47 ASP H H 1 8.109 0.010 . 1 . . . . . 33 ASP H . 50106 1 146 . 1 1 47 47 ASP C C 13 175.531 0.1 . 1 . . . . . 33 ASP C . 50106 1 147 . 1 1 47 47 ASP CA C 13 53.686 0.1 . 1 . . . . . 33 ASP CA . 50106 1 148 . 1 1 47 47 ASP CB C 13 43.944 0.1 . 1 . . . . . 33 ASP CB . 50106 1 149 . 1 1 47 47 ASP N N 15 119.770 0.1 . 1 . . . . . 33 ASP N . 50106 1 150 . 1 1 48 48 GLN H H 1 8.735 0.010 . 1 . . . . . 34 GLN H . 50106 1 151 . 1 1 48 48 GLN C C 13 176.500 0.1 . 1 . . . . . 34 GLN C . 50106 1 152 . 1 1 48 48 GLN CA C 13 58.144 0.1 . 1 . . . . . 34 GLN CA . 50106 1 153 . 1 1 48 48 GLN CB C 13 29.167 0.1 . 1 . . . . . 34 GLN CB . 50106 1 154 . 1 1 48 48 GLN N N 15 121.731 0.1 . 1 . . . . . 34 GLN N . 50106 1 155 . 1 1 49 49 ASN H H 1 9.335 0.010 . 1 . . . . . 35 ASN H . 50106 1 156 . 1 1 49 49 ASN C C 13 173.859 0.1 . 1 . . . . . 35 ASN C . 50106 1 157 . 1 1 49 49 ASN CA C 13 53.521 0.1 . 1 . . . . . 35 ASN CA . 50106 1 158 . 1 1 49 49 ASN CB C 13 41.385 0.1 . 1 . . . . . 35 ASN CB . 50106 1 159 . 1 1 49 49 ASN N N 15 114.378 0.1 . 1 . . . . . 35 ASN N . 50106 1 160 . 1 1 50 50 TRP H H 1 7.686 0.010 . 1 . . . . . 36 TRP H . 50106 1 161 . 1 1 50 50 TRP C C 13 175.168 0.1 . 1 . . . . . 36 TRP C . 50106 1 162 . 1 1 50 50 TRP CA C 13 56.740 0.1 . 1 . . . . . 36 TRP CA . 50106 1 163 . 1 1 50 50 TRP CB C 13 32.139 0.1 . 1 . . . . . 36 TRP CB . 50106 1 164 . 1 1 50 50 TRP N N 15 120.636 0.1 . 1 . . . . . 36 TRP N . 50106 1 165 . 1 1 51 51 TYR H H 1 9.028 0.010 . 1 . . . . . 37 TYR H . 50106 1 166 . 1 1 51 51 TYR C C 13 176.330 0.1 . 1 . . . . . 37 TYR C . 50106 1 167 . 1 1 51 51 TYR CA C 13 55.172 0.1 . 1 . . . . . 37 TYR CA . 50106 1 168 . 1 1 51 51 TYR CB C 13 40.972 0.1 . 1 . . . . . 37 TYR CB . 50106 1 169 . 1 1 51 51 TYR N N 15 119.295 0.1 . 1 . . . . . 37 TYR N . 50106 1 170 . 1 1 52 52 LYS H H 1 8.995 0.010 . 1 . . . . . 38 LYS H . 50106 1 171 . 1 1 52 52 LYS C C 13 174.877 0.1 . 1 . . . . . 38 LYS C . 50106 1 172 . 1 1 52 52 LYS CA C 13 56.327 0.1 . 1 . . . . . 38 LYS CA . 50106 1 173 . 1 1 52 52 LYS CB C 13 33.377 0.1 . 1 . . . . . 38 LYS CB . 50106 1 174 . 1 1 52 52 LYS N N 15 122.043 0.1 . 1 . . . . . 38 LYS N . 50106 1 175 . 1 1 53 53 ALA H H 1 9.357 0.010 . 1 . . . . . 39 ALA H . 50106 1 176 . 1 1 53 53 ALA C C 13 173.472 0.1 . 1 . . . . . 39 ALA C . 50106 1 177 . 1 1 53 53 ALA CA C 13 50.796 0.1 . 1 . . . . . 39 ALA CA . 50106 1 178 . 1 1 53 53 ALA CB C 13 25.617 0.1 . 1 . . . . . 39 ALA CB . 50106 1 179 . 1 1 53 53 ALA N N 15 130.675 0.1 . 1 . . . . . 39 ALA N . 50106 1 180 . 1 1 54 54 GLU H H 1 8.830 0.010 . 1 . . . . . 40 GLU H . 50106 1 181 . 1 1 54 54 GLU C C 13 175.168 0.1 . 1 . . . . . 40 GLU C . 50106 1 182 . 1 1 54 54 GLU CA C 13 54.676 0.1 . 1 . . . . . 40 GLU CA . 50106 1 183 . 1 1 54 54 GLU CB C 13 34.368 0.1 . 1 . . . . . 40 GLU CB . 50106 1 184 . 1 1 54 54 GLU N N 15 117.533 0.1 . 1 . . . . . 40 GLU N . 50106 1 185 . 1 1 55 55 LEU H H 1 8.898 0.010 . 1 . . . . . 41 LEU H . 50106 1 186 . 1 1 55 55 LEU CA C 13 54.841 0.1 . 1 . . . . . 41 LEU CA . 50106 1 187 . 1 1 55 55 LEU CB C 13 45.843 0.1 . 1 . . . . . 41 LEU CB . 50106 1 188 . 1 1 55 55 LEU N N 15 124.935 0.1 . 1 . . . . . 41 LEU N . 50106 1 189 . 1 1 56 56 ASN H H 1 9.780 0.010 . 1 . . . . . 42 ASN H . 50106 1 190 . 1 1 56 56 ASN C C 13 175.119 0.1 . 1 . . . . . 42 ASN C . 50106 1 191 . 1 1 56 56 ASN CA C 13 54.594 0.1 . 1 . . . . . 42 ASN CA . 50106 1 192 . 1 1 56 56 ASN CB C 13 37.588 0.1 . 1 . . . . . 42 ASN CB . 50106 1 193 . 1 1 56 56 ASN N N 15 127.607 0.1 . 1 . . . . . 42 ASN N . 50106 1 194 . 1 1 57 57 GLY H H 1 9.111 0.010 . 1 . . . . . 43 GLY H . 50106 1 195 . 1 1 57 57 GLY C C 13 173.545 0.1 . 1 . . . . . 43 GLY C . 50106 1 196 . 1 1 57 57 GLY CA C 13 45.513 0.1 . 1 . . . . . 43 GLY CA . 50106 1 197 . 1 1 57 57 GLY N N 15 104.676 0.1 . 1 . . . . . 43 GLY N . 50106 1 198 . 1 1 58 58 LYS H H 1 7.808 0.010 . 1 . . . . . 44 LYS H . 50106 1 199 . 1 1 58 58 LYS C C 13 173.690 0.1 . 1 . . . . . 44 LYS C . 50106 1 200 . 1 1 58 58 LYS CA C 13 54.759 0.1 . 1 . . . . . 44 LYS CA . 50106 1 201 . 1 1 58 58 LYS CB C 13 35.029 0.1 . 1 . . . . . 44 LYS CB . 50106 1 202 . 1 1 58 58 LYS N N 15 121.961 0.1 . 1 . . . . . 44 LYS N . 50106 1 203 . 1 1 59 59 ASP H H 1 8.341 0.010 . 1 . . . . . 45 ASP H . 50106 1 204 . 1 1 59 59 ASP C C 13 175.894 0.1 . 1 . . . . . 45 ASP C . 50106 1 205 . 1 1 59 59 ASP CA C 13 51.622 0.1 . 1 . . . . . 45 ASP CA . 50106 1 206 . 1 1 59 59 ASP CB C 13 44.440 0.1 . 1 . . . . . 45 ASP CB . 50106 1 207 . 1 1 59 59 ASP N N 15 119.426 0.1 . 1 . . . . . 45 ASP N . 50106 1 208 . 1 1 60 60 GLY H H 1 8.631 0.010 . 1 . . . . . 46 GLY H . 50106 1 209 . 1 1 60 60 GLY C C 13 171.340 0.1 . 1 . . . . . 46 GLY C . 50106 1 210 . 1 1 60 60 GLY CA C 13 45.348 0.1 . 1 . . . . . 46 GLY CA . 50106 1 211 . 1 1 60 60 GLY N N 15 104.491 0.1 . 1 . . . . . 46 GLY N . 50106 1 212 . 1 1 61 61 PHE H H 1 9.443 0.010 . 1 . . . . . 47 PHE H . 50106 1 213 . 1 1 61 61 PHE C C 13 176.791 0.1 . 1 . . . . . 47 PHE C . 50106 1 214 . 1 1 61 61 PHE CA C 13 59.052 0.1 . 1 . . . . . 47 PHE CA . 50106 1 215 . 1 1 61 61 PHE CB C 13 40.972 0.1 . 1 . . . . . 47 PHE CB . 50106 1 216 . 1 1 61 61 PHE N N 15 119.452 0.1 . 1 . . . . . 47 PHE N . 50106 1 217 . 1 1 62 62 ILE H H 1 9.650 0.010 . 1 . . . . . 48 ILE H . 50106 1 218 . 1 1 62 62 ILE C C 13 172.382 0.1 . 1 . . . . . 48 ILE C . 50106 1 219 . 1 1 62 62 ILE CA C 13 57.483 0.1 . 1 . . . . . 48 ILE CA . 50106 1 220 . 1 1 62 62 ILE CB C 13 40.807 0.1 . 1 . . . . . 48 ILE CB . 50106 1 221 . 1 1 62 62 ILE N N 15 113.431 0.1 . 1 . . . . . 48 ILE N . 50106 1 222 . 1 1 64 64 LYS H H 1 8.089 0.010 . 1 . . . . . 50 LYS H . 50106 1 223 . 1 1 64 64 LYS C C 13 176.766 0.1 . 1 . . . . . 50 LYS C . 50106 1 224 . 1 1 64 64 LYS CA C 13 59.382 0.1 . 1 . . . . . 50 LYS CA . 50106 1 225 . 1 1 64 64 LYS CB C 13 32.552 0.1 . 1 . . . . . 50 LYS CB . 50106 1 226 . 1 1 64 64 LYS N N 15 122.321 0.1 . 1 . . . . . 50 LYS N . 50106 1 227 . 1 1 65 65 ASN H H 1 8.473 0.010 . 1 . . . . . 51 ASN H . 50106 1 228 . 1 1 65 65 ASN C C 13 175.313 0.1 . 1 . . . . . 51 ASN C . 50106 1 229 . 1 1 65 65 ASN CA C 13 53.438 0.1 . 1 . . . . . 51 ASN CA . 50106 1 230 . 1 1 65 65 ASN CB C 13 35.689 0.1 . 1 . . . . . 51 ASN CB . 50106 1 231 . 1 1 65 65 ASN N N 15 111.985 0.1 . 1 . . . . . 51 ASN N . 50106 1 232 . 1 1 66 66 TYR H H 1 7.719 0.010 . 1 . . . . . 52 TYR H . 50106 1 233 . 1 1 66 66 TYR C C 13 175.022 0.1 . 1 . . . . . 52 TYR C . 50106 1 234 . 1 1 66 66 TYR CA C 13 58.639 0.1 . 1 . . . . . 52 TYR CA . 50106 1 235 . 1 1 66 66 TYR CB C 13 39.652 0.1 . 1 . . . . . 52 TYR CB . 50106 1 236 . 1 1 66 66 TYR N N 15 119.742 0.1 . 1 . . . . . 52 TYR N . 50106 1 237 . 1 1 67 67 ILE H H 1 7.363 0.010 . 1 . . . . . 53 ILE H . 50106 1 238 . 1 1 67 67 ILE C C 13 173.859 0.1 . 1 . . . . . 53 ILE C . 50106 1 239 . 1 1 67 67 ILE CA C 13 58.474 0.1 . 1 . . . . . 53 ILE CA . 50106 1 240 . 1 1 67 67 ILE CB C 13 41.880 0.1 . 1 . . . . . 53 ILE CB . 50106 1 241 . 1 1 67 67 ILE N N 15 111.801 0.1 . 1 . . . . . 53 ILE N . 50106 1 242 . 1 1 68 68 GLU H H 1 8.812 0.010 . 1 . . . . . 54 GLU H . 50106 1 243 . 1 1 68 68 GLU C C 13 175.507 0.1 . 1 . . . . . 54 GLU C . 50106 1 244 . 1 1 68 68 GLU CA C 13 54.429 0.1 . 1 . . . . . 54 GLU CA . 50106 1 245 . 1 1 68 68 GLU CB C 13 32.800 0.1 . 1 . . . . . 54 GLU CB . 50106 1 246 . 1 1 68 68 GLU N N 15 120.912 0.1 . 1 . . . . . 54 GLU N . 50106 1 247 . 1 1 69 69 MET H H 1 8.923 0.010 . 1 . . . . . 55 MET H . 50106 1 248 . 1 1 69 69 MET C C 13 176.548 0.1 . 1 . . . . . 55 MET C . 50106 1 249 . 1 1 69 69 MET CA C 13 55.007 0.1 . 1 . . . . . 55 MET CA . 50106 1 250 . 1 1 69 69 MET N N 15 125.125 0.1 . 1 . . . . . 55 MET N . 50106 1 251 . 1 1 70 70 LYS H H 1 8.695 0.010 . 1 . . . . . 56 LYS H . 50106 1 252 . 1 1 70 70 LYS C C 13 174.441 0.1 . 1 . . . . . 56 LYS C . 50106 1 253 . 1 1 70 70 LYS CA C 13 54.594 0.1 . 1 . . . . . 56 LYS CA . 50106 1 254 . 1 1 70 70 LYS CB C 13 32.552 0.1 . 1 . . . . . 56 LYS CB . 50106 1 255 . 1 1 70 70 LYS N N 15 125.272 0.1 . 1 . . . . . 56 LYS N . 50106 1 stop_ save_