data_28087 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28087 _Entry.Title ; dUnr Cterminal Qrich ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-18 _Entry.Accession_date 2020-02-18 _Entry.Last_release_date 2020-02-18 _Entry.Original_release_date 2020-02-18 _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 'Nele Merret' Hollmann . . . . 28087 2 Janosch Hennig . . . . 28087 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . EMBL . 28087 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28087 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 116 28087 '15N chemical shifts' 64 28087 '1H chemical shifts' 64 28087 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 . . 2021-09-21 . original BMRB . 28087 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28086 'Unr CSD789' 28087 BMRB 28088 'dUnr CSD456' 28087 BMRB 28089 'dUnr CSD6' 28087 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28087 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32697992 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Pseudo-RNA binding domains mediate RNA structure specificity in Upstream of N-Ras ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Rep.' _Citation.Journal_name_full 'Cell reports' _Citation.Journal_volume 32 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2211-1247 _Citation.Journal_CSD 0353 _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 107930 _Citation.Page_last 107930 _Citation.Year 2020 _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 'Nele Merret' Hollmann . . . . 28087 1 2 'Pravin Kumar Ankush' Jagtap . . . . 28087 1 3 Pawel Masiewicz . . . . 28087 1 4 Tanit Guitart . . . . 28087 1 5 Bernd Simon . . . . 28087 1 6 Jan Provaznik . . . . 28087 1 7 Frank Stein . . . . 28087 1 8 Per Haberkant . . . . 28087 1 9 'Lara Jayne' Sweetapple . . . . 28087 1 10 Laura Villacorte . . . . 28087 1 11 Dylan Mooijman . . . . 28087 1 12 Valdimir Benes . . . . 28087 1 13 Mikhail Savitski . . . . 28087 1 14 Fatima Gebauer . . . . 28087 1 15 Janosch Hennig . . . . 28087 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28087 _Assembly.ID 1 _Assembly.Name 'dUnr Cterminal Q-rich' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'dUnr Cterminal Q-rich' 1 $dUNR_Cterminal_Q-rich A . yes native no no . . . 28087 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dUNR_Cterminal_Q-rich _Entity.Sf_category entity _Entity.Sf_framecode dUNR_Cterminal_Q-rich _Entity.Entry_ID 28087 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name dUNR_Cterminal_Q-rich _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 ; GQQQQQQQQQLHLNQSNAGA NINQNDQLGGLSNGISSSSS NASLQNGYVMHGSPGGSTSS VGSNNPVHLDEFKMENNNHA GSDAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The first residue (G) is a leftover from the cleavage site and not part of the native protein sequence.' _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 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'dUnr Q688-G761' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8777.16 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP Q9VSK3 . 'Upstream of N-ras, isoform A' . . . . . . . . . . . . . . 28087 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 . GLY . 28087 1 2 . GLN . 28087 1 3 . GLN . 28087 1 4 . GLN . 28087 1 5 . GLN . 28087 1 6 . GLN . 28087 1 7 . GLN . 28087 1 8 . GLN . 28087 1 9 . GLN . 28087 1 10 . GLN . 28087 1 11 . LEU . 28087 1 12 . HIS . 28087 1 13 . LEU . 28087 1 14 . ASN . 28087 1 15 . GLN . 28087 1 16 . SER . 28087 1 17 . ASN . 28087 1 18 . ALA . 28087 1 19 . GLY . 28087 1 20 . ALA . 28087 1 21 . ASN . 28087 1 22 . ILE . 28087 1 23 . ASN . 28087 1 24 . GLN . 28087 1 25 . ASN . 28087 1 26 . ASP . 28087 1 27 . GLN . 28087 1 28 . LEU . 28087 1 29 . GLY . 28087 1 30 . GLY . 28087 1 31 . LEU . 28087 1 32 . SER . 28087 1 33 . ASN . 28087 1 34 . GLY . 28087 1 35 . ILE . 28087 1 36 . SER . 28087 1 37 . SER . 28087 1 38 . SER . 28087 1 39 . SER . 28087 1 40 . SER . 28087 1 41 . ASN . 28087 1 42 . ALA . 28087 1 43 . SER . 28087 1 44 . LEU . 28087 1 45 . GLN . 28087 1 46 . ASN . 28087 1 47 . GLY . 28087 1 48 . TYR . 28087 1 49 . VAL . 28087 1 50 . MET . 28087 1 51 . HIS . 28087 1 52 . GLY . 28087 1 53 . SER . 28087 1 54 . PRO . 28087 1 55 . GLY . 28087 1 56 . GLY . 28087 1 57 . SER . 28087 1 58 . THR . 28087 1 59 . SER . 28087 1 60 . SER . 28087 1 61 . VAL . 28087 1 62 . GLY . 28087 1 63 . SER . 28087 1 64 . ASN . 28087 1 65 . ASN . 28087 1 66 . PRO . 28087 1 67 . VAL . 28087 1 68 . HIS . 28087 1 69 . LEU . 28087 1 70 . ASP . 28087 1 71 . GLU . 28087 1 72 . PHE . 28087 1 73 . LYS . 28087 1 74 . MET . 28087 1 75 . GLU . 28087 1 76 . ASN . 28087 1 77 . ASN . 28087 1 78 . ASN . 28087 1 79 . HIS . 28087 1 80 . ALA . 28087 1 81 . GLY . 28087 1 82 . SER . 28087 1 83 . ASP . 28087 1 84 . ALA . 28087 1 85 . GLY . 28087 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 28087 1 . GLN 2 2 28087 1 . GLN 3 3 28087 1 . GLN 4 4 28087 1 . GLN 5 5 28087 1 . GLN 6 6 28087 1 . GLN 7 7 28087 1 . GLN 8 8 28087 1 . GLN 9 9 28087 1 . GLN 10 10 28087 1 . LEU 11 11 28087 1 . HIS 12 12 28087 1 . LEU 13 13 28087 1 . ASN 14 14 28087 1 . GLN 15 15 28087 1 . SER 16 16 28087 1 . ASN 17 17 28087 1 . ALA 18 18 28087 1 . GLY 19 19 28087 1 . ALA 20 20 28087 1 . ASN 21 21 28087 1 . ILE 22 22 28087 1 . ASN 23 23 28087 1 . GLN 24 24 28087 1 . ASN 25 25 28087 1 . ASP 26 26 28087 1 . GLN 27 27 28087 1 . LEU 28 28 28087 1 . GLY 29 29 28087 1 . GLY 30 30 28087 1 . LEU 31 31 28087 1 . SER 32 32 28087 1 . ASN 33 33 28087 1 . GLY 34 34 28087 1 . ILE 35 35 28087 1 . SER 36 36 28087 1 . SER 37 37 28087 1 . SER 38 38 28087 1 . SER 39 39 28087 1 . SER 40 40 28087 1 . ASN 41 41 28087 1 . ALA 42 42 28087 1 . SER 43 43 28087 1 . LEU 44 44 28087 1 . GLN 45 45 28087 1 . ASN 46 46 28087 1 . GLY 47 47 28087 1 . TYR 48 48 28087 1 . VAL 49 49 28087 1 . MET 50 50 28087 1 . HIS 51 51 28087 1 . GLY 52 52 28087 1 . SER 53 53 28087 1 . PRO 54 54 28087 1 . GLY 55 55 28087 1 . GLY 56 56 28087 1 . SER 57 57 28087 1 . THR 58 58 28087 1 . SER 59 59 28087 1 . SER 60 60 28087 1 . VAL 61 61 28087 1 . GLY 62 62 28087 1 . SER 63 63 28087 1 . ASN 64 64 28087 1 . ASN 65 65 28087 1 . PRO 66 66 28087 1 . VAL 67 67 28087 1 . HIS 68 68 28087 1 . LEU 69 69 28087 1 . ASP 70 70 28087 1 . GLU 71 71 28087 1 . PHE 72 72 28087 1 . LYS 73 73 28087 1 . MET 74 74 28087 1 . GLU 75 75 28087 1 . ASN 76 76 28087 1 . ASN 77 77 28087 1 . ASN 78 78 28087 1 . HIS 79 79 28087 1 . ALA 80 80 28087 1 . GLY 81 81 28087 1 . SER 82 82 28087 1 . ASP 83 83 28087 1 . ALA 84 84 28087 1 . GLY 85 85 28087 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 28087 _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 $dUNR_Cterminal_Q-rich . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . 28087 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 28087 _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 $dUNR_Cterminal_Q-rich . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pETM-11 . . . 28087 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28087 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'dUNR Cterminal Q-rich' '[U-99% 13C; U-99% 15N]' . . 1 $dUNR_Cterminal_Q-rich . . 0.1 . . mM . . . . 28087 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 28087 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 28087 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 28087 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 28087 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 pH 6.4 . pH 28087 1 pressure 1 . atm 28087 1 temperature 298 . K 28087 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 28087 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 28087 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 28087 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28087 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28087 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 28087 2 stop_ save_ save_Cara _Software.Sf_category software _Software.Sf_framecode Cara _Software.Entry_ID 28087 _Software.ID 3 _Software.Type . _Software.Name Cara _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 28087 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 28087 3 'peak picking' . 28087 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 28087 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 28087 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance III' . 800 . . . 28087 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 28087 _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 $spectrometer_1 . . . . . . . . . . . . . . . . . 28087 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28087 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28087 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28087 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 28087 _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 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . 28087 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 28087 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . 28087 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28087 _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 $chemical_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' . . . 28087 1 2 '3D HNCA' . . . 28087 1 3 '3D HNCACB' . . . 28087 1 4 '3D CBCA(CO)NH' . . . 28087 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 2 2 GLN H H 1 8.561 0.020 . 1 . . . . . 2 GLN H . 28087 1 2 . 1 . 1 2 2 GLN CA C 13 56.195 0.3 . 1 . . . . . 2 GLN CA . 28087 1 3 . 1 . 1 2 2 GLN CB C 13 28.932 0.3 . 1 . . . . . 2 GLN CB . 28087 1 4 . 1 . 1 2 2 GLN N N 15 119.715 0.3 . 1 . . . . . 2 GLN N . 28087 1 5 . 1 . 1 11 11 LEU H H 1 8.147 0.020 . 1 . . . . . 11 LEU H . 28087 1 6 . 1 . 1 11 11 LEU CA C 13 55.314 0.3 . 1 . . . . . 11 LEU CA . 28087 1 7 . 1 . 1 11 11 LEU CB C 13 41.812 0.3 . 1 . . . . . 11 LEU CB . 28087 1 8 . 1 . 1 11 11 LEU N N 15 122.929 0.3 . 1 . . . . . 11 LEU N . 28087 1 9 . 1 . 1 13 13 LEU H H 1 8.167 0.020 . 1 . . . . . 13 LEU H . 28087 1 10 . 1 . 1 13 13 LEU CA C 13 55.420 0.3 . 1 . . . . . 13 LEU CA . 28087 1 11 . 1 . 1 13 13 LEU CB C 13 42.014 0.3 . 1 . . . . . 13 LEU CB . 28087 1 12 . 1 . 1 13 13 LEU N N 15 122.737 0.3 . 1 . . . . . 13 LEU N . 28087 1 13 . 1 . 1 14 14 ASN H H 1 8.519 0.020 . 1 . . . . . 14 ASN H . 28087 1 14 . 1 . 1 14 14 ASN CA C 13 53.338 0.3 . 1 . . . . . 14 ASN CA . 28087 1 15 . 1 . 1 14 14 ASN CB C 13 38.302 0.3 . 1 . . . . . 14 ASN CB . 28087 1 16 . 1 . 1 14 14 ASN N N 15 119.197 0.3 . 1 . . . . . 14 ASN N . 28087 1 17 . 1 . 1 15 15 GLN H H 1 8.332 0.020 . 1 . . . . . 15 GLN H . 28087 1 18 . 1 . 1 15 15 GLN CA C 13 55.977 0.3 . 1 . . . . . 15 GLN CA . 28087 1 19 . 1 . 1 15 15 GLN CB C 13 29.109 0.3 . 1 . . . . . 15 GLN CB . 28087 1 20 . 1 . 1 15 15 GLN N N 15 120.516 0.3 . 1 . . . . . 15 GLN N . 28087 1 21 . 1 . 1 16 16 SER H H 1 8.382 0.020 . 1 . . . . . 16 SER H . 28087 1 22 . 1 . 1 16 16 SER CA C 13 58.544 0.3 . 1 . . . . . 16 SER CA . 28087 1 23 . 1 . 1 16 16 SER CB C 13 63.566 0.3 . 1 . . . . . 16 SER CB . 28087 1 24 . 1 . 1 16 16 SER N N 15 116.691 0.3 . 1 . . . . . 16 SER N . 28087 1 25 . 1 . 1 17 17 ASN H H 1 8.431 0.020 . 1 . . . . . 17 ASN H . 28087 1 26 . 1 . 1 17 17 ASN CA C 13 53.102 0.3 . 1 . . . . . 17 ASN CA . 28087 1 27 . 1 . 1 17 17 ASN CB C 13 38.608 0.3 . 1 . . . . . 17 ASN CB . 28087 1 28 . 1 . 1 17 17 ASN N N 15 120.763 0.3 . 1 . . . . . 17 ASN N . 28087 1 29 . 1 . 1 18 18 ALA H H 1 8.239 0.020 . 1 . . . . . 18 ALA H . 28087 1 30 . 1 . 1 18 18 ALA CA C 13 53.013 0.3 . 1 . . . . . 18 ALA CA . 28087 1 31 . 1 . 1 18 18 ALA CB C 13 18.788 0.3 . 1 . . . . . 18 ALA CB . 28087 1 32 . 1 . 1 18 18 ALA N N 15 124.194 0.3 . 1 . . . . . 18 ALA N . 28087 1 33 . 1 . 1 19 19 GLY H H 1 8.340 0.020 . 1 . . . . . 19 GLY H . 28087 1 34 . 1 . 1 19 19 GLY CA C 13 45.189 0.3 . 1 . . . . . 19 GLY CA . 28087 1 35 . 1 . 1 19 19 GLY N N 15 107.906 0.3 . 1 . . . . . 19 GLY N . 28087 1 36 . 1 . 1 20 20 ALA H H 1 8.023 0.020 . 1 . . . . . 20 ALA H . 28087 1 37 . 1 . 1 20 20 ALA CA C 13 52.446 0.3 . 1 . . . . . 20 ALA CA . 28087 1 38 . 1 . 1 20 20 ALA CB C 13 19.070 0.3 . 1 . . . . . 20 ALA CB . 28087 1 39 . 1 . 1 20 20 ALA N N 15 123.191 0.3 . 1 . . . . . 20 ALA N . 28087 1 40 . 1 . 1 21 21 ASN H H 1 8.402 0.020 . 1 . . . . . 21 ASN H . 28087 1 41 . 1 . 1 21 21 ASN CA C 13 53.104 0.3 . 1 . . . . . 21 ASN CA . 28087 1 42 . 1 . 1 21 21 ASN CB C 13 38.302 0.3 . 1 . . . . . 21 ASN CB . 28087 1 43 . 1 . 1 21 21 ASN N N 15 117.768 0.3 . 1 . . . . . 21 ASN N . 28087 1 44 . 1 . 1 22 22 ILE H H 1 8.009 0.020 . 1 . . . . . 22 ILE H . 28087 1 45 . 1 . 1 22 22 ILE CA C 13 61.262 0.3 . 1 . . . . . 22 ILE CA . 28087 1 46 . 1 . 1 22 22 ILE N N 15 120.447 0.3 . 1 . . . . . 22 ILE N . 28087 1 47 . 1 . 1 23 23 ASN H H 1 8.516 0.020 . 1 . . . . . 23 ASN H . 28087 1 48 . 1 . 1 23 23 ASN CA C 13 53.147 0.3 . 1 . . . . . 23 ASN CA . 28087 1 49 . 1 . 1 23 23 ASN CB C 13 38.513 0.3 . 1 . . . . . 23 ASN CB . 28087 1 50 . 1 . 1 23 23 ASN N N 15 122.110 0.3 . 1 . . . . . 23 ASN N . 28087 1 51 . 1 . 1 24 24 GLN H H 1 8.405 0.020 . 1 . . . . . 24 GLN H . 28087 1 52 . 1 . 1 24 24 GLN CA C 13 55.994 0.3 . 1 . . . . . 24 GLN CA . 28087 1 53 . 1 . 1 24 24 GLN CB C 13 28.939 0.3 . 1 . . . . . 24 GLN CB . 28087 1 54 . 1 . 1 24 24 GLN N N 15 121.192 0.3 . 1 . . . . . 24 GLN N . 28087 1 55 . 1 . 1 25 25 ASN H H 1 8.442 0.020 . 1 . . . . . 25 ASN H . 28087 1 56 . 1 . 1 25 25 ASN CA C 13 53.571 0.3 . 1 . . . . . 25 ASN CA . 28087 1 57 . 1 . 1 25 25 ASN CB C 13 38.513 0.3 . 1 . . . . . 25 ASN CB . 28087 1 58 . 1 . 1 25 25 ASN N N 15 119.166 0.3 . 1 . . . . . 25 ASN N . 28087 1 59 . 1 . 1 26 26 ASP H H 1 8.259 0.020 . 1 . . . . . 26 ASP H . 28087 1 60 . 1 . 1 26 26 ASP CA C 13 54.613 0.3 . 1 . . . . . 26 ASP CA . 28087 1 61 . 1 . 1 26 26 ASP CB C 13 40.697 0.3 . 1 . . . . . 26 ASP CB . 28087 1 62 . 1 . 1 26 26 ASP N N 15 120.617 0.3 . 1 . . . . . 26 ASP N . 28087 1 63 . 1 . 1 27 27 GLN H H 1 8.271 0.020 . 1 . . . . . 27 GLN H . 28087 1 64 . 1 . 1 27 27 GLN CA C 13 56.035 0.3 . 1 . . . . . 27 GLN CA . 28087 1 65 . 1 . 1 27 27 GLN CB C 13 28.580 0.3 . 1 . . . . . 27 GLN CB . 28087 1 66 . 1 . 1 27 27 GLN N N 15 119.845 0.3 . 1 . . . . . 27 GLN N . 28087 1 67 . 1 . 1 28 28 LEU H H 1 8.208 0.020 . 1 . . . . . 28 LEU H . 28087 1 68 . 1 . 1 28 28 LEU CA C 13 55.399 0.3 . 1 . . . . . 28 LEU CA . 28087 1 69 . 1 . 1 28 28 LEU CB C 13 41.824 0.3 . 1 . . . . . 28 LEU CB . 28087 1 70 . 1 . 1 28 28 LEU N N 15 122.089 0.3 . 1 . . . . . 28 LEU N . 28087 1 71 . 1 . 1 29 29 GLY H H 1 8.352 0.020 . 1 . . . . . 29 GLY H . 28087 1 72 . 1 . 1 29 29 GLY CA C 13 45.118 0.3 . 1 . . . . . 29 GLY CA . 28087 1 73 . 1 . 1 29 29 GLY N N 15 109.265 0.3 . 1 . . . . . 29 GLY N . 28087 1 74 . 1 . 1 30 30 GLY H H 1 8.221 0.020 . 1 . . . . . 30 GLY H . 28087 1 75 . 1 . 1 30 30 GLY CA C 13 44.983 0.3 . 1 . . . . . 30 GLY CA . 28087 1 76 . 1 . 1 30 30 GLY N N 15 108.703 0.3 . 1 . . . . . 30 GLY N . 28087 1 77 . 1 . 1 31 31 LEU H H 1 8.120 0.020 . 1 . . . . . 31 LEU H . 28087 1 78 . 1 . 1 31 31 LEU CA C 13 55.150 0.3 . 1 . . . . . 31 LEU CA . 28087 1 79 . 1 . 1 31 31 LEU CB C 13 41.965 0.3 . 1 . . . . . 31 LEU CB . 28087 1 80 . 1 . 1 31 31 LEU N N 15 121.410 0.3 . 1 . . . . . 31 LEU N . 28087 1 81 . 1 . 1 32 32 SER H H 1 8.321 0.020 . 1 . . . . . 32 SER H . 28087 1 82 . 1 . 1 32 32 SER CA C 13 58.277 0.3 . 1 . . . . . 32 SER CA . 28087 1 83 . 1 . 1 32 32 SER CB C 13 63.320 0.3 . 1 . . . . . 32 SER CB . 28087 1 84 . 1 . 1 32 32 SER N N 15 116.102 0.3 . 1 . . . . . 32 SER N . 28087 1 85 . 1 . 1 33 33 ASN H H 1 8.361 0.020 . 1 . . . . . 33 ASN H . 28087 1 86 . 1 . 1 33 33 ASN CA C 13 53.302 0.3 . 1 . . . . . 33 ASN CA . 28087 1 87 . 1 . 1 33 33 ASN CB C 13 38.393 0.3 . 1 . . . . . 33 ASN CB . 28087 1 88 . 1 . 1 33 33 ASN N N 15 120.742 0.3 . 1 . . . . . 33 ASN N . 28087 1 89 . 1 . 1 34 34 GLY H H 1 8.316 0.020 . 1 . . . . . 34 GLY H . 28087 1 90 . 1 . 1 34 34 GLY CA C 13 45.351 0.3 . 1 . . . . . 34 GLY CA . 28087 1 91 . 1 . 1 34 34 GLY N N 15 108.731 0.3 . 1 . . . . . 34 GLY N . 28087 1 92 . 1 . 1 35 35 ILE H H 1 7.971 0.020 . 1 . . . . . 35 ILE H . 28087 1 93 . 1 . 1 35 35 ILE CA C 13 61.093 0.3 . 1 . . . . . 35 ILE CA . 28087 1 94 . 1 . 1 35 35 ILE CB C 13 38.567 0.3 . 1 . . . . . 35 ILE CB . 28087 1 95 . 1 . 1 35 35 ILE N N 15 120.028 0.3 . 1 . . . . . 35 ILE N . 28087 1 96 . 1 . 1 36 36 SER H H 1 8.455 0.020 . 1 . . . . . 36 SER H . 28087 1 97 . 1 . 1 36 36 SER CA C 13 58.160 0.3 . 1 . . . . . 36 SER CA . 28087 1 98 . 1 . 1 36 36 SER CB C 13 63.607 0.3 . 1 . . . . . 36 SER CB . 28087 1 99 . 1 . 1 36 36 SER N N 15 119.809 0.3 . 1 . . . . . 36 SER N . 28087 1 100 . 1 . 1 41 41 ASN H H 1 8.400 0.020 . 1 . . . . . 41 ASN H . 28087 1 101 . 1 . 1 41 41 ASN CA C 13 53.254 0.3 . 1 . . . . . 41 ASN CA . 28087 1 102 . 1 . 1 41 41 ASN CB C 13 38.608 0.3 . 1 . . . . . 41 ASN CB . 28087 1 103 . 1 . 1 41 41 ASN N N 15 120.564 0.3 . 1 . . . . . 41 ASN N . 28087 1 104 . 1 . 1 42 42 ALA H H 1 8.241 0.020 . 1 . . . . . 42 ALA H . 28087 1 105 . 1 . 1 42 42 ALA CA C 13 53.083 0.3 . 1 . . . . . 42 ALA CA . 28087 1 106 . 1 . 1 42 42 ALA CB C 13 18.773 0.3 . 1 . . . . . 42 ALA CB . 28087 1 107 . 1 . 1 42 42 ALA N N 15 124.472 0.3 . 1 . . . . . 42 ALA N . 28087 1 108 . 1 . 1 43 43 SER H H 1 8.208 0.020 . 1 . . . . . 43 SER H . 28087 1 109 . 1 . 1 43 43 SER CA C 13 58.690 0.3 . 1 . . . . . 43 SER CA . 28087 1 110 . 1 . 1 43 43 SER CB C 13 63.145 0.3 . 1 . . . . . 43 SER CB . 28087 1 111 . 1 . 1 43 43 SER N N 15 114.329 0.3 . 1 . . . . . 43 SER N . 28087 1 112 . 1 . 1 44 44 LEU H H 1 8.059 0.020 . 1 . . . . . 44 LEU H . 28087 1 113 . 1 . 1 44 44 LEU CA C 13 55.346 0.3 . 1 . . . . . 44 LEU CA . 28087 1 114 . 1 . 1 44 44 LEU CB C 13 41.817 0.3 . 1 . . . . . 44 LEU CB . 28087 1 115 . 1 . 1 44 44 LEU N N 15 123.291 0.3 . 1 . . . . . 44 LEU N . 28087 1 116 . 1 . 1 45 45 GLN H H 1 8.231 0.020 . 1 . . . . . 45 GLN H . 28087 1 117 . 1 . 1 45 45 GLN CA C 13 55.921 0.3 . 1 . . . . . 45 GLN CA . 28087 1 118 . 1 . 1 45 45 GLN CB C 13 28.862 0.3 . 1 . . . . . 45 GLN CB . 28087 1 119 . 1 . 1 45 45 GLN N N 15 120.114 0.3 . 1 . . . . . 45 GLN N . 28087 1 120 . 1 . 1 46 46 ASN H H 1 8.357 0.020 . 1 . . . . . 46 ASN H . 28087 1 121 . 1 . 1 46 46 ASN CA C 13 53.408 0.3 . 1 . . . . . 46 ASN CA . 28087 1 122 . 1 . 1 46 46 ASN CB C 13 38.498 0.3 . 1 . . . . . 46 ASN CB . 28087 1 123 . 1 . 1 46 46 ASN N N 15 119.328 0.3 . 1 . . . . . 46 ASN N . 28087 1 124 . 1 . 1 47 47 GLY H H 1 8.307 0.020 . 1 . . . . . 47 GLY H . 28087 1 125 . 1 . 1 47 47 GLY CA C 13 44.983 0.3 . 1 . . . . . 47 GLY CA . 28087 1 126 . 1 . 1 47 47 GLY N N 15 108.806 0.3 . 1 . . . . . 47 GLY N . 28087 1 127 . 1 . 1 48 48 TYR H H 1 7.962 0.020 . 1 . . . . . 48 TYR H . 28087 1 128 . 1 . 1 48 48 TYR CA C 13 57.922 0.3 . 1 . . . . . 48 TYR CA . 28087 1 129 . 1 . 1 48 48 TYR CB C 13 38.567 0.3 . 1 . . . . . 48 TYR CB . 28087 1 130 . 1 . 1 48 48 TYR N N 15 120.187 0.3 . 1 . . . . . 48 TYR N . 28087 1 131 . 1 . 1 49 49 VAL H H 1 7.924 0.020 . 1 . . . . . 49 VAL H . 28087 1 132 . 1 . 1 49 49 VAL CA C 13 62.024 0.3 . 1 . . . . . 49 VAL CA . 28087 1 133 . 1 . 1 49 49 VAL CB C 13 32.681 0.3 . 1 . . . . . 49 VAL CB . 28087 1 134 . 1 . 1 49 49 VAL N N 15 122.694 0.3 . 1 . . . . . 49 VAL N . 28087 1 135 . 1 . 1 50 50 MET H H 1 8.306 0.020 . 1 . . . . . 50 MET H . 28087 1 136 . 1 . 1 50 50 MET CA C 13 55.314 0.3 . 1 . . . . . 50 MET CA . 28087 1 137 . 1 . 1 50 50 MET CB C 13 32.554 0.3 . 1 . . . . . 50 MET CB . 28087 1 138 . 1 . 1 50 50 MET N N 15 124.224 0.3 . 1 . . . . . 50 MET N . 28087 1 139 . 1 . 1 52 52 GLY H H 1 8.391 0.020 . 1 . . . . . 52 GLY H . 28087 1 140 . 1 . 1 52 52 GLY CA C 13 44.938 0.3 . 1 . . . . . 52 GLY CA . 28087 1 141 . 1 . 1 52 52 GLY N N 15 110.174 0.3 . 1 . . . . . 52 GLY N . 28087 1 142 . 1 . 1 53 53 SER H H 1 8.266 0.020 . 1 . . . . . 53 SER H . 28087 1 143 . 1 . 1 53 53 SER CA C 13 56.314 0.3 . 1 . . . . . 53 SER CA . 28087 1 144 . 1 . 1 53 53 SER CB C 13 63.100 0.3 . 1 . . . . . 53 SER CB . 28087 1 145 . 1 . 1 53 53 SER N N 15 116.695 0.3 . 1 . . . . . 53 SER N . 28087 1 146 . 1 . 1 55 55 GLY H H 1 8.467 0.020 . 1 . . . . . 55 GLY H . 28087 1 147 . 1 . 1 55 55 GLY CA C 13 45.187 0.3 . 1 . . . . . 55 GLY CA . 28087 1 148 . 1 . 1 55 55 GLY N N 15 109.318 0.3 . 1 . . . . . 55 GLY N . 28087 1 149 . 1 . 1 56 56 GLY H H 1 8.235 0.020 . 1 . . . . . 56 GLY H . 28087 1 150 . 1 . 1 56 56 GLY CA C 13 45.187 0.3 . 1 . . . . . 56 GLY CA . 28087 1 151 . 1 . 1 56 56 GLY N N 15 108.585 0.3 . 1 . . . . . 56 GLY N . 28087 1 152 . 1 . 1 58 58 THR H H 1 8.283 0.020 . 1 . . . . . 58 THR H . 28087 1 153 . 1 . 1 58 58 THR CA C 13 61.775 0.3 . 1 . . . . . 58 THR CA . 28087 1 154 . 1 . 1 58 58 THR CB C 13 69.483 0.3 . 1 . . . . . 58 THR CB . 28087 1 155 . 1 . 1 58 58 THR N N 15 115.564 0.3 . 1 . . . . . 58 THR N . 28087 1 156 . 1 . 1 59 59 SER H H 1 8.296 0.020 . 1 . . . . . 59 SER H . 28087 1 157 . 1 . 1 59 59 SER CA C 13 58.260 0.3 . 1 . . . . . 59 SER CA . 28087 1 158 . 1 . 1 59 59 SER CB C 13 63.607 0.3 . 1 . . . . . 59 SER CB . 28087 1 159 . 1 . 1 59 59 SER N N 15 117.795 0.3 . 1 . . . . . 59 SER N . 28087 1 160 . 1 . 1 60 60 SER H H 1 8.371 0.020 . 1 . . . . . 60 SER H . 28087 1 161 . 1 . 1 60 60 SER CA C 13 58.301 0.3 . 1 . . . . . 60 SER CA . 28087 1 162 . 1 . 1 60 60 SER CB C 13 63.631 0.3 . 1 . . . . . 60 SER CB . 28087 1 163 . 1 . 1 60 60 SER N N 15 117.632 0.3 . 1 . . . . . 60 SER N . 28087 1 164 . 1 . 1 61 61 VAL H H 1 8.131 0.020 . 1 . . . . . 61 VAL H . 28087 1 165 . 1 . 1 61 61 VAL CA C 13 62.566 0.3 . 1 . . . . . 61 VAL CA . 28087 1 166 . 1 . 1 61 61 VAL CB C 13 32.173 0.3 . 1 . . . . . 61 VAL CB . 28087 1 167 . 1 . 1 61 61 VAL N N 15 121.487 0.3 . 1 . . . . . 61 VAL N . 28087 1 168 . 1 . 1 62 62 GLY H H 1 8.454 0.020 . 1 . . . . . 62 GLY H . 28087 1 169 . 1 . 1 62 62 GLY CA C 13 45.159 0.3 . 1 . . . . . 62 GLY CA . 28087 1 170 . 1 . 1 62 62 GLY N N 15 112.435 0.3 . 1 . . . . . 62 GLY N . 28087 1 171 . 1 . 1 64 64 ASN H H 1 8.490 0.020 . 1 . . . . . 64 ASN H . 28087 1 172 . 1 . 1 64 64 ASN CA C 13 53.048 0.3 . 1 . . . . . 64 ASN CA . 28087 1 173 . 1 . 1 64 64 ASN CB C 13 38.566 0.3 . 1 . . . . . 64 ASN CB . 28087 1 174 . 1 . 1 64 64 ASN N N 15 120.376 0.3 . 1 . . . . . 64 ASN N . 28087 1 175 . 1 . 1 65 65 ASN H H 1 8.304 0.020 . 1 . . . . . 65 ASN H . 28087 1 176 . 1 . 1 65 65 ASN CA C 13 51.363 0.3 . 1 . . . . . 65 ASN CA . 28087 1 177 . 1 . 1 65 65 ASN CB C 13 38.595 0.3 . 1 . . . . . 65 ASN CB . 28087 1 178 . 1 . 1 65 65 ASN N N 15 120.072 0.3 . 1 . . . . . 65 ASN N . 28087 1 179 . 1 . 1 67 67 VAL H H 1 8.106 0.020 . 1 . . . . . 67 VAL H . 28087 1 180 . 1 . 1 67 67 VAL CA C 13 62.274 0.3 . 1 . . . . . 67 VAL CA . 28087 1 181 . 1 . 1 67 67 VAL CB C 13 32.384 0.3 . 1 . . . . . 67 VAL CB . 28087 1 182 . 1 . 1 67 67 VAL N N 15 119.866 0.3 . 1 . . . . . 67 VAL N . 28087 1 183 . 1 . 1 68 68 HIS H H 1 8.453 0.020 . 1 . . . . . 68 HIS H . 28087 1 184 . 1 . 1 68 68 HIS CA C 13 55.226 0.3 . 1 . . . . . 68 HIS CA . 28087 1 185 . 1 . 1 68 68 HIS CB C 13 29.192 0.3 . 1 . . . . . 68 HIS CB . 28087 1 186 . 1 . 1 68 68 HIS N N 15 122.796 0.3 . 1 . . . . . 68 HIS N . 28087 1 187 . 1 . 1 69 69 LEU H H 1 8.294 0.020 . 1 . . . . . 69 LEU H . 28087 1 188 . 1 . 1 69 69 LEU CA C 13 55.125 0.3 . 1 . . . . . 69 LEU CA . 28087 1 189 . 1 . 1 69 69 LEU CB C 13 42.247 0.3 . 1 . . . . . 69 LEU CB . 28087 1 190 . 1 . 1 69 69 LEU N N 15 124.761 0.3 . 1 . . . . . 69 LEU N . 28087 1 191 . 1 . 1 70 70 ASP H H 1 8.388 0.020 . 1 . . . . . 70 ASP H . 28087 1 192 . 1 . 1 70 70 ASP CA C 13 54.429 0.3 . 1 . . . . . 70 ASP CA . 28087 1 193 . 1 . 1 70 70 ASP CB C 13 40.761 0.3 . 1 . . . . . 70 ASP CB . 28087 1 194 . 1 . 1 70 70 ASP N N 15 121.192 0.3 . 1 . . . . . 70 ASP N . 28087 1 195 . 1 . 1 71 71 GLU H H 1 8.307 0.020 . 1 . . . . . 71 GLU H . 28087 1 196 . 1 . 1 71 71 GLU CA C 13 56.900 0.3 . 1 . . . . . 71 GLU CA . 28087 1 197 . 1 . 1 71 71 GLU CB C 13 29.848 0.3 . 1 . . . . . 71 GLU CB . 28087 1 198 . 1 . 1 71 71 GLU N N 15 121.035 0.3 . 1 . . . . . 71 GLU N . 28087 1 199 . 1 . 1 72 72 PHE H H 1 8.213 0.020 . 1 . . . . . 72 PHE H . 28087 1 200 . 1 . 1 72 72 PHE CA C 13 57.824 0.3 . 1 . . . . . 72 PHE CA . 28087 1 201 . 1 . 1 72 72 PHE CB C 13 38.724 0.3 . 1 . . . . . 72 PHE CB . 28087 1 202 . 1 . 1 72 72 PHE N N 15 120.710 0.3 . 1 . . . . . 72 PHE N . 28087 1 203 . 1 . 1 73 73 LYS H H 1 8.013 0.020 . 1 . . . . . 73 LYS H . 28087 1 204 . 1 . 1 73 73 LYS CA C 13 56.061 0.3 . 1 . . . . . 73 LYS CA . 28087 1 205 . 1 . 1 73 73 LYS CB C 13 32.791 0.3 . 1 . . . . . 73 LYS CB . 28087 1 206 . 1 . 1 73 73 LYS N N 15 122.935 0.3 . 1 . . . . . 73 LYS N . 28087 1 207 . 1 . 1 74 74 MET H H 1 8.309 0.020 . 1 . . . . . 74 MET H . 28087 1 208 . 1 . 1 74 74 MET CA C 13 55.528 0.3 . 1 . . . . . 74 MET CA . 28087 1 209 . 1 . 1 74 74 MET CB C 13 32.736 0.3 . 1 . . . . . 74 MET CB . 28087 1 210 . 1 . 1 74 74 MET N N 15 121.742 0.3 . 1 . . . . . 74 MET N . 28087 1 211 . 1 . 1 75 75 GLU H H 1 8.474 0.020 . 1 . . . . . 75 GLU H . 28087 1 212 . 1 . 1 75 75 GLU CA C 13 56.602 0.3 . 1 . . . . . 75 GLU CA . 28087 1 213 . 1 . 1 75 75 GLU CB C 13 29.989 0.3 . 1 . . . . . 75 GLU CB . 28087 1 214 . 1 . 1 75 75 GLU N N 15 122.014 0.3 . 1 . . . . . 75 GLU N . 28087 1 215 . 1 . 1 76 76 ASN H H 1 8.439 0.020 . 1 . . . . . 76 ASN H . 28087 1 216 . 1 . 1 76 76 ASN CA C 13 53.179 0.3 . 1 . . . . . 76 ASN CA . 28087 1 217 . 1 . 1 76 76 ASN CB C 13 38.654 0.3 . 1 . . . . . 76 ASN CB . 28087 1 218 . 1 . 1 76 76 ASN N N 15 119.537 0.3 . 1 . . . . . 76 ASN N . 28087 1 219 . 1 . 1 77 77 ASN H H 1 8.397 0.020 . 1 . . . . . 77 ASN H . 28087 1 220 . 1 . 1 77 77 ASN CA C 13 53.134 0.3 . 1 . . . . . 77 ASN CA . 28087 1 221 . 1 . 1 77 77 ASN CB C 13 38.630 0.3 . 1 . . . . . 77 ASN CB . 28087 1 222 . 1 . 1 77 77 ASN N N 15 119.197 0.3 . 1 . . . . . 77 ASN N . 28087 1 223 . 1 . 1 78 78 ASN H H 1 8.334 0.020 . 1 . . . . . 78 ASN H . 28087 1 224 . 1 . 1 78 78 ASN CA C 13 53.229 0.3 . 1 . . . . . 78 ASN CA . 28087 1 225 . 1 . 1 78 78 ASN CB C 13 38.149 0.3 . 1 . . . . . 78 ASN CB . 28087 1 226 . 1 . 1 78 78 ASN N N 15 118.851 0.3 . 1 . . . . . 78 ASN N . 28087 1 227 . 1 . 1 80 80 ALA H H 1 8.297 0.020 . 1 . . . . . 80 ALA H . 28087 1 228 . 1 . 1 80 80 ALA CA C 13 52.650 0.3 . 1 . . . . . 80 ALA CA . 28087 1 229 . 1 . 1 80 80 ALA CB C 13 18.858 0.3 . 1 . . . . . 80 ALA CB . 28087 1 230 . 1 . 1 80 80 ALA N N 15 125.117 0.3 . 1 . . . . . 80 ALA N . 28087 1 231 . 1 . 1 81 81 GLY H H 1 8.428 0.020 . 1 . . . . . 81 GLY H . 28087 1 232 . 1 . 1 81 81 GLY CA C 13 44.983 0.3 . 1 . . . . . 81 GLY CA . 28087 1 233 . 1 . 1 81 81 GLY N N 15 108.695 0.3 . 1 . . . . . 81 GLY N . 28087 1 234 . 1 . 1 83 83 ASP H H 1 8.444 0.020 . 1 . . . . . 83 ASP H . 28087 1 235 . 1 . 1 83 83 ASP CA C 13 54.377 0.3 . 1 . . . . . 83 ASP CA . 28087 1 236 . 1 . 1 83 83 ASP CB C 13 40.699 0.3 . 1 . . . . . 83 ASP CB . 28087 1 237 . 1 . 1 83 83 ASP N N 15 122.459 0.3 . 1 . . . . . 83 ASP N . 28087 1 238 . 1 . 1 84 84 ALA H H 1 8.162 0.020 . 1 . . . . . 84 ALA H . 28087 1 239 . 1 . 1 84 84 ALA CA C 13 52.366 0.3 . 1 . . . . . 84 ALA CA . 28087 1 240 . 1 . 1 84 84 ALA CB C 13 18.999 0.3 . 1 . . . . . 84 ALA CB . 28087 1 241 . 1 . 1 84 84 ALA N N 15 124.281 0.3 . 1 . . . . . 84 ALA N . 28087 1 242 . 1 . 1 85 85 GLY H H 1 7.951 0.020 . 1 . . . . . 85 GLY H . 28087 1 243 . 1 . 1 85 85 GLY CA C 13 45.591 0.3 . 1 . . . . . 85 GLY CA . 28087 1 244 . 1 . 1 85 85 GLY N N 15 114.424 0.3 . 1 . . . . . 85 GLY N . 28087 1 stop_ save_