data_30340 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30340 _Entry.Title ; Structures of REV1 UBM2 domain complex with ubiquitin and with the first small-molecule that inhibits the REV1 UBM2-ubiquitin interaction ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-06 _Entry.Accession_date 2017-09-06 _Entry.Last_release_date 2017-10-30 _Entry.Original_release_date 2017-10-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 N. Fujii N. . . . 30340 2 M. Vanarotti M. . . . 30340 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURAL PROTEIN' . 30340 'TRANSFERASE-TRANSFERASE INHIBITOR complex' . 30340 'ubiquitin-binding motif' . 30340 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30340 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 58 30340 '15N chemical shifts' 55 30340 '1H chemical shifts' 99 30340 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-09-28 2017-09-06 update BMRB 'update entry citation' 30340 1 . . 2018-06-21 2017-09-06 original author 'original release' 30340 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6AXD 'BMRB Entry Tracking System' 30340 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30340 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.jmb.2018.05.042 _Citation.PubMed_ID 29864443 _Citation.Full_citation . _Citation.Title ; Structures of REV1 UBM2 Domain Complex with Ubiquitin and with a Small-Molecule that Inhibits the REV1 UBM2-Ubiquitin Interaction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 430 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 2857 _Citation.Page_last 2872 _Citation.Year 2018 _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 Murugendra Vanarotti M. . . . 30340 1 2 Christy Grace C. R. . . 30340 1 3 Darcie Miller D. J. . . 30340 1 4 Marcelo Actis M. L. . . 30340 1 5 Akira Inoue A. . . . 30340 1 6 Benjamin Evison B. J. . . 30340 1 7 Sivaraja Vaithiyalingam S. . . . 30340 1 8 Aman Singh A. P. . . 30340 1 9 Ezelle McDonald E. T. . . 30340 1 10 Naoaki Fujii N. . . . 30340 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30340 _Assembly.ID 1 _Assembly.Name 'DNA repair protein REV1 (E.C.2.7.7.-)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 entity_1 1 $entity_1 A A yes . . . . . . 30340 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30340 _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 ; MGSSHHHHHHHHLNGSSLVP RGSIKSSGLESNSDAGINLI ALPAFSQVDPEVFAALPAEL QRELKAAYDQRQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 998-1040' _Entity.Mutation . _Entity.EC_number 2.7.7.- _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7813.632 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID AIBP80 na 30340 1 'Alpha integrin-binding protein 80' na 30340 1 'Rev1-like terminal deoxycytidyl transferase' na 30340 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 . MET . 30340 1 2 . GLY . 30340 1 3 . SER . 30340 1 4 . SER . 30340 1 5 . HIS . 30340 1 6 . HIS . 30340 1 7 . HIS . 30340 1 8 . HIS . 30340 1 9 . HIS . 30340 1 10 . HIS . 30340 1 11 . HIS . 30340 1 12 . HIS . 30340 1 13 . LEU . 30340 1 14 . ASN . 30340 1 15 . GLY . 30340 1 16 . SER . 30340 1 17 . SER . 30340 1 18 . LEU . 30340 1 19 . VAL . 30340 1 20 . PRO . 30340 1 21 . ARG . 30340 1 22 . GLY . 30340 1 23 . SER . 30340 1 24 . ILE . 30340 1 25 . LYS . 30340 1 26 . SER . 30340 1 27 . SER . 30340 1 28 . GLY . 30340 1 29 . LEU . 30340 1 30 . GLU . 30340 1 31 . SER . 30340 1 32 . ASN . 30340 1 33 . SER . 30340 1 34 . ASP . 30340 1 35 . ALA . 30340 1 36 . GLY . 30340 1 37 . ILE . 30340 1 38 . ASN . 30340 1 39 . LEU . 30340 1 40 . ILE . 30340 1 41 . ALA . 30340 1 42 . LEU . 30340 1 43 . PRO . 30340 1 44 . ALA . 30340 1 45 . PHE . 30340 1 46 . SER . 30340 1 47 . GLN . 30340 1 48 . VAL . 30340 1 49 . ASP . 30340 1 50 . PRO . 30340 1 51 . GLU . 30340 1 52 . VAL . 30340 1 53 . PHE . 30340 1 54 . ALA . 30340 1 55 . ALA . 30340 1 56 . LEU . 30340 1 57 . PRO . 30340 1 58 . ALA . 30340 1 59 . GLU . 30340 1 60 . LEU . 30340 1 61 . GLN . 30340 1 62 . ARG . 30340 1 63 . GLU . 30340 1 64 . LEU . 30340 1 65 . LYS . 30340 1 66 . ALA . 30340 1 67 . ALA . 30340 1 68 . TYR . 30340 1 69 . ASP . 30340 1 70 . GLN . 30340 1 71 . ARG . 30340 1 72 . GLN . 30340 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 30340 1 . GLY 2 2 30340 1 . SER 3 3 30340 1 . SER 4 4 30340 1 . HIS 5 5 30340 1 . HIS 6 6 30340 1 . HIS 7 7 30340 1 . HIS 8 8 30340 1 . HIS 9 9 30340 1 . HIS 10 10 30340 1 . HIS 11 11 30340 1 . HIS 12 12 30340 1 . LEU 13 13 30340 1 . ASN 14 14 30340 1 . GLY 15 15 30340 1 . SER 16 16 30340 1 . SER 17 17 30340 1 . LEU 18 18 30340 1 . VAL 19 19 30340 1 . PRO 20 20 30340 1 . ARG 21 21 30340 1 . GLY 22 22 30340 1 . SER 23 23 30340 1 . ILE 24 24 30340 1 . LYS 25 25 30340 1 . SER 26 26 30340 1 . SER 27 27 30340 1 . GLY 28 28 30340 1 . LEU 29 29 30340 1 . GLU 30 30 30340 1 . SER 31 31 30340 1 . ASN 32 32 30340 1 . SER 33 33 30340 1 . ASP 34 34 30340 1 . ALA 35 35 30340 1 . GLY 36 36 30340 1 . ILE 37 37 30340 1 . ASN 38 38 30340 1 . LEU 39 39 30340 1 . ILE 40 40 30340 1 . ALA 41 41 30340 1 . LEU 42 42 30340 1 . PRO 43 43 30340 1 . ALA 44 44 30340 1 . PHE 45 45 30340 1 . SER 46 46 30340 1 . GLN 47 47 30340 1 . VAL 48 48 30340 1 . ASP 49 49 30340 1 . PRO 50 50 30340 1 . GLU 51 51 30340 1 . VAL 52 52 30340 1 . PHE 53 53 30340 1 . ALA 54 54 30340 1 . ALA 55 55 30340 1 . LEU 56 56 30340 1 . PRO 57 57 30340 1 . ALA 58 58 30340 1 . GLU 59 59 30340 1 . LEU 60 60 30340 1 . GLN 61 61 30340 1 . ARG 62 62 30340 1 . GLU 63 63 30340 1 . LEU 64 64 30340 1 . LYS 65 65 30340 1 . ALA 66 66 30340 1 . ALA 67 67 30340 1 . TYR 68 68 30340 1 . ASP 69 69 30340 1 . GLN 70 70 30340 1 . ARG 71 71 30340 1 . GLN 72 72 30340 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 30340 _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 . . . . . . . . . . . 'REV1, REV1L' . 30340 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 30340 _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-Pichia pastoris shuttle vector pPpARG4' . . 1182032 . . . . . . . . . . . . 30340 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30340 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] REV1 UBM2, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _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 'REV1 UBM2' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 30340 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30340 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-99% 15N] REV1 UBM2, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _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 'REV1 UBM2' '[U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 30340 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30340 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.5 . mM 30340 1 pH 7.0 . pH 30340 1 pressure 1 . mbar 30340 1 temperature 298 . K 30340 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30340 _Software.ID 1 _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' . . 30340 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 30340 1 refinement 30340 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30340 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30340 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30340 2 'structure calculation' 30340 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30340 _Software.ID 3 _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' . . 30340 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30340 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30340 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30340 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 30340 _NMR_spectrometer_list.ID 1 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 NMR_spectrometer_1 Bruker Avance . 600 . . . 30340 1 2 NMR_spectrometer_2 Bruker Avance . 800 . . . 30340 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 30340 _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 . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30340 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30340 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30340 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30340 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30340 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30340 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 30340 _Chem_shift_reference.ID 1 _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 12 TSP 'methyl carbons' . . . . ppm 0 external indirect 1.0 . . . . . 30340 1 H 1 TSP protons . . . . ppm 4.78 external direct 1.0 . . . . . 30340 1 N 15 TSP nitrogen . . . . ppm 0 external indirect 1.0 . . . . . 30340 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 30340 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30340 1 2 '3D HNCA' . . . 30340 1 3 '3D HNCACB' . . . 30340 1 4 '3D HCCH-TOCSY' . . . 30340 1 5 '3D 1H-15N NOESY' . . . 30340 1 6 '2D 1H-13C HSQC' . . . 30340 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 12 12 HIS H H 1 8.233 0.020 . . . . . . A 12 HIS H . 30340 1 2 . 1 1 12 12 HIS CA C 13 53.467 0.300 . . . . . . A 12 HIS CA . 30340 1 3 . 1 1 12 12 HIS N N 15 122.374 0.300 . . . . . . A 12 HIS N . 30340 1 4 . 1 1 13 13 LEU H H 1 8.191 0.020 . . . . . . A 13 LEU H . 30340 1 5 . 1 1 13 13 LEU CA C 13 52.453 0.300 . . . . . . A 13 LEU CA . 30340 1 6 . 1 1 13 13 LEU N N 15 123.139 0.300 . . . . . . A 13 LEU N . 30340 1 7 . 1 1 14 14 ASN H H 1 8.439 0.020 . . . . . . A 14 ASN H . 30340 1 8 . 1 1 14 14 ASN CA C 13 50.486 0.300 . . . . . . A 14 ASN CA . 30340 1 9 . 1 1 14 14 ASN N N 15 119.278 0.300 . . . . . . A 14 ASN N . 30340 1 10 . 1 1 15 15 GLY H H 1 8.329 0.020 . . . . . . A 15 GLY H . 30340 1 11 . 1 1 15 15 GLY CA C 13 42.890 0.300 . . . . . . A 15 GLY CA . 30340 1 12 . 1 1 15 15 GLY N N 15 109.412 0.300 . . . . . . A 15 GLY N . 30340 1 13 . 1 1 16 16 SER H H 1 8.115 0.020 . . . . . . A 16 SER H . 30340 1 14 . 1 1 16 16 SER CA C 13 55.425 0.300 . . . . . . A 16 SER CA . 30340 1 15 . 1 1 16 16 SER N N 15 115.410 0.300 . . . . . . A 16 SER N . 30340 1 16 . 1 1 17 17 SER H H 1 8.266 0.020 . . . . . . A 17 SER H . 30340 1 17 . 1 1 17 17 SER CA C 13 55.878 0.300 . . . . . . A 17 SER CA . 30340 1 18 . 1 1 17 17 SER N N 15 117.469 0.300 . . . . . . A 17 SER N . 30340 1 19 . 1 1 18 18 LEU H H 1 8.140 0.020 . . . . . . A 18 LEU H . 30340 1 20 . 1 1 18 18 LEU CA C 13 52.453 0.300 . . . . . . A 18 LEU CA . 30340 1 21 . 1 1 18 18 LEU N N 15 123.652 0.300 . . . . . . A 18 LEU N . 30340 1 22 . 1 1 19 19 VAL H H 1 7.905 0.020 . . . . . . A 19 VAL H . 30340 1 23 . 1 1 19 19 VAL CA C 13 56.944 0.300 . . . . . . A 19 VAL CA . 30340 1 24 . 1 1 19 19 VAL N N 15 121.806 0.300 . . . . . . A 19 VAL N . 30340 1 25 . 1 1 21 21 ARG H H 1 8.426 0.020 . . . . . . A 21 ARG H . 30340 1 26 . 1 1 21 21 ARG CA C 13 53.684 0.300 . . . . . . A 21 ARG CA . 30340 1 27 . 1 1 21 21 ARG N N 15 122.026 0.300 . . . . . . A 21 ARG N . 30340 1 28 . 1 1 22 22 GLY H H 1 8.415 0.020 . . . . . . A 22 GLY H . 30340 1 29 . 1 1 22 22 GLY CA C 13 42.528 0.300 . . . . . . A 22 GLY CA . 30340 1 30 . 1 1 22 22 GLY N N 15 109.952 0.300 . . . . . . A 22 GLY N . 30340 1 31 . 1 1 25 25 LYS H H 1 8.341 0.020 . . . . . . A 25 LYS H . 30340 1 32 . 1 1 25 25 LYS CA C 13 53.354 0.300 . . . . . . A 25 LYS CA . 30340 1 33 . 1 1 25 25 LYS N N 15 125.466 0.300 . . . . . . A 25 LYS N . 30340 1 34 . 1 1 26 26 SER H H 1 8.281 0.020 . . . . . . A 26 SER H . 30340 1 35 . 1 1 26 26 SER CA C 13 55.713 0.300 . . . . . . A 26 SER CA . 30340 1 36 . 1 1 26 26 SER N N 15 117.425 0.300 . . . . . . A 26 SER N . 30340 1 37 . 1 1 27 27 SER H H 1 8.381 0.020 . . . . . . A 27 SER H . 30340 1 38 . 1 1 27 27 SER CA C 13 55.713 0.300 . . . . . . A 27 SER CA . 30340 1 39 . 1 1 27 27 SER N N 15 117.846 0.300 . . . . . . A 27 SER N . 30340 1 40 . 1 1 28 28 GLY H H 1 8.388 0.020 . . . . . . A 28 GLY H . 30340 1 41 . 1 1 28 28 GLY CA C 13 42.487 0.300 . . . . . . A 28 GLY CA . 30340 1 42 . 1 1 28 28 GLY N N 15 110.656 0.300 . . . . . . A 28 GLY N . 30340 1 43 . 1 1 29 29 LEU H H 1 8.026 0.020 . . . . . . A 29 LEU H . 30340 1 44 . 1 1 29 29 LEU CA C 13 52.525 0.300 . . . . . . A 29 LEU CA . 30340 1 45 . 1 1 29 29 LEU N N 15 121.308 0.300 . . . . . . A 29 LEU N . 30340 1 46 . 1 1 30 30 GLU H H 1 8.461 0.020 . . . . . . A 30 GLU H . 30340 1 47 . 1 1 30 30 GLU HA H 1 4.077 0.020 . . . . . . A 30 GLU HA . 30340 1 48 . 1 1 30 30 GLU CA C 13 54.507 0.300 . . . . . . A 30 GLU CA . 30340 1 49 . 1 1 30 30 GLU N N 15 121.232 0.300 . . . . . . A 30 GLU N . 30340 1 50 . 1 1 31 31 SER H H 1 8.224 0.020 . . . . . . A 31 SER H . 30340 1 51 . 1 1 31 31 SER HA H 1 4.179 0.020 . . . . . . A 31 SER HA . 30340 1 52 . 1 1 31 31 SER CA C 13 56.380 0.300 . . . . . . A 31 SER CA . 30340 1 53 . 1 1 31 31 SER N N 15 116.241 0.300 . . . . . . A 31 SER N . 30340 1 54 . 1 1 32 32 ASN H H 1 8.083 0.020 . . . . . . A 32 ASN H . 30340 1 55 . 1 1 32 32 ASN HA H 1 4.635 0.020 . . . . . . A 32 ASN HA . 30340 1 56 . 1 1 32 32 ASN CA C 13 50.444 0.300 . . . . . . A 32 ASN CA . 30340 1 57 . 1 1 32 32 ASN N N 15 122.421 0.300 . . . . . . A 32 ASN N . 30340 1 58 . 1 1 33 33 SER H H 1 8.233 0.020 . . . . . . A 33 SER H . 30340 1 59 . 1 1 33 33 SER HA H 1 4.177 0.020 . . . . . . A 33 SER HA . 30340 1 60 . 1 1 33 33 SER CA C 13 56.205 0.300 . . . . . . A 33 SER CA . 30340 1 61 . 1 1 33 33 SER N N 15 116.129 0.300 . . . . . . A 33 SER N . 30340 1 62 . 1 1 34 34 ASP H H 1 8.277 0.020 . . . . . . A 34 ASP H . 30340 1 63 . 1 1 34 34 ASP HA H 1 4.543 0.020 . . . . . . A 34 ASP HA . 30340 1 64 . 1 1 34 34 ASP CA C 13 51.703 0.300 . . . . . . A 34 ASP CA . 30340 1 65 . 1 1 34 34 ASP N N 15 122.355 0.300 . . . . . . A 34 ASP N . 30340 1 66 . 1 1 35 35 ALA H H 1 8.100 0.020 . . . . . . A 35 ALA H . 30340 1 67 . 1 1 35 35 ALA HA H 1 4.213 0.020 . . . . . . A 35 ALA HA . 30340 1 68 . 1 1 35 35 ALA CA C 13 50.119 0.300 . . . . . . A 35 ALA CA . 30340 1 69 . 1 1 35 35 ALA N N 15 123.894 0.300 . . . . . . A 35 ALA N . 30340 1 70 . 1 1 36 36 GLY H H 1 8.274 0.020 . . . . . . A 36 GLY H . 30340 1 71 . 1 1 36 36 GLY HA2 H 1 3.910 0.020 . . . . . . A 36 GLY HA2 . 30340 1 72 . 1 1 36 36 GLY HA3 H 1 3.856 0.020 . . . . . . A 36 GLY HA3 . 30340 1 73 . 1 1 36 36 GLY CA C 13 42.695 0.300 . . . . . . A 36 GLY CA . 30340 1 74 . 1 1 36 36 GLY N N 15 107.403 0.300 . . . . . . A 36 GLY N . 30340 1 75 . 1 1 37 37 ILE H H 1 7.776 0.020 . . . . . . A 37 ILE H . 30340 1 76 . 1 1 37 37 ILE HA H 1 4.081 0.020 . . . . . . A 37 ILE HA . 30340 1 77 . 1 1 37 37 ILE CA C 13 58.427 0.300 . . . . . . A 37 ILE CA . 30340 1 78 . 1 1 37 37 ILE N N 15 119.314 0.300 . . . . . . A 37 ILE N . 30340 1 79 . 1 1 38 38 ASN H H 1 8.357 0.020 . . . . . . A 38 ASN H . 30340 1 80 . 1 1 38 38 ASN HA H 1 4.632 0.020 . . . . . . A 38 ASN HA . 30340 1 81 . 1 1 38 38 ASN CA C 13 50.225 0.300 . . . . . . A 38 ASN CA . 30340 1 82 . 1 1 38 38 ASN N N 15 121.967 0.300 . . . . . . A 38 ASN N . 30340 1 83 . 1 1 39 39 LEU H H 1 8.107 0.020 . . . . . . A 39 LEU H . 30340 1 84 . 1 1 39 39 LEU HA H 1 4.282 0.020 . . . . . . A 39 LEU HA . 30340 1 85 . 1 1 39 39 LEU CA C 13 52.466 0.300 . . . . . . A 39 LEU CA . 30340 1 86 . 1 1 39 39 LEU N N 15 122.695 0.300 . . . . . . A 39 LEU N . 30340 1 87 . 1 1 40 40 ILE H H 1 7.873 0.020 . . . . . . A 40 ILE H . 30340 1 88 . 1 1 40 40 ILE HA H 1 4.035 0.020 . . . . . . A 40 ILE HA . 30340 1 89 . 1 1 40 40 ILE CA C 13 58.237 0.300 . . . . . . A 40 ILE CA . 30340 1 90 . 1 1 40 40 ILE N N 15 120.082 0.300 . . . . . . A 40 ILE N . 30340 1 91 . 1 1 41 41 ALA H H 1 8.016 0.020 . . . . . . A 41 ALA H . 30340 1 92 . 1 1 41 41 ALA HA H 1 4.282 0.020 . . . . . . A 41 ALA HA . 30340 1 93 . 1 1 41 41 ALA CA C 13 49.005 0.300 . . . . . . A 41 ALA CA . 30340 1 94 . 1 1 41 41 ALA N N 15 126.891 0.300 . . . . . . A 41 ALA N . 30340 1 95 . 1 1 42 42 LEU H H 1 7.455 0.020 . . . . . . A 42 LEU H . 30340 1 96 . 1 1 42 42 LEU HA H 1 4.463 0.020 . . . . . . A 42 LEU HA . 30340 1 97 . 1 1 42 42 LEU CA C 13 50.299 0.300 . . . . . . A 42 LEU CA . 30340 1 98 . 1 1 42 42 LEU N N 15 121.067 0.300 . . . . . . A 42 LEU N . 30340 1 99 . 1 1 43 43 PRO HA H 1 4.291 0.020 . . . . . . A 43 PRO HA . 30340 1 100 . 1 1 43 43 PRO CA C 13 60.328 0.300 . . . . . . A 43 PRO CA . 30340 1 101 . 1 1 44 44 ALA H H 1 8.142 0.020 . . . . . . A 44 ALA H . 30340 1 102 . 1 1 44 44 ALA HA H 1 4.121 0.020 . . . . . . A 44 ALA HA . 30340 1 103 . 1 1 44 44 ALA CA C 13 49.940 0.300 . . . . . . A 44 ALA CA . 30340 1 104 . 1 1 44 44 ALA N N 15 122.455 0.300 . . . . . . A 44 ALA N . 30340 1 105 . 1 1 45 45 PHE H H 1 8.079 0.020 . . . . . . A 45 PHE H . 30340 1 106 . 1 1 45 45 PHE HA H 1 4.326 0.020 . . . . . . A 45 PHE HA . 30340 1 107 . 1 1 45 45 PHE CA C 13 55.959 0.300 . . . . . . A 45 PHE CA . 30340 1 108 . 1 1 45 45 PHE N N 15 118.304 0.300 . . . . . . A 45 PHE N . 30340 1 109 . 1 1 46 46 SER H H 1 7.929 0.020 . . . . . . A 46 SER H . 30340 1 110 . 1 1 46 46 SER HA H 1 4.176 0.020 . . . . . . A 46 SER HA . 30340 1 111 . 1 1 46 46 SER CA C 13 55.900 0.300 . . . . . . A 46 SER CA . 30340 1 112 . 1 1 46 46 SER N N 15 115.090 0.300 . . . . . . A 46 SER N . 30340 1 113 . 1 1 47 47 GLN H H 1 8.057 0.020 . . . . . . A 47 GLN H . 30340 1 114 . 1 1 47 47 GLN HA H 1 4.245 0.020 . . . . . . A 47 GLN HA . 30340 1 115 . 1 1 47 47 GLN CA C 13 53.095 0.300 . . . . . . A 47 GLN CA . 30340 1 116 . 1 1 47 47 GLN N N 15 120.500 0.300 . . . . . . A 47 GLN N . 30340 1 117 . 1 1 48 48 VAL H H 1 7.710 0.020 . . . . . . A 48 VAL H . 30340 1 118 . 1 1 48 48 VAL HA H 1 3.988 0.020 . . . . . . A 48 VAL HA . 30340 1 119 . 1 1 48 48 VAL CA C 13 58.985 0.300 . . . . . . A 48 VAL CA . 30340 1 120 . 1 1 48 48 VAL N N 15 120.128 0.300 . . . . . . A 48 VAL N . 30340 1 121 . 1 1 49 49 ASP H H 1 8.404 0.020 . . . . . . A 49 ASP H . 30340 1 122 . 1 1 49 49 ASP HA H 1 4.641 0.020 . . . . . . A 49 ASP HA . 30340 1 123 . 1 1 49 49 ASP CA C 13 50.220 0.300 . . . . . . A 49 ASP CA . 30340 1 124 . 1 1 49 49 ASP N N 15 127.253 0.300 . . . . . . A 49 ASP N . 30340 1 125 . 1 1 50 50 PRO HA H 1 4.210 0.020 . . . . . . A 50 PRO HA . 30340 1 126 . 1 1 50 50 PRO CA C 13 62.241 0.300 . . . . . . A 50 PRO CA . 30340 1 127 . 1 1 51 51 GLU H H 1 8.636 0.020 . . . . . . A 51 GLU H . 30340 1 128 . 1 1 51 51 GLU HA H 1 4.080 0.020 . . . . . . A 51 GLU HA . 30340 1 129 . 1 1 51 51 GLU CA C 13 55.832 0.300 . . . . . . A 51 GLU CA . 30340 1 130 . 1 1 51 51 GLU N N 15 118.582 0.300 . . . . . . A 51 GLU N . 30340 1 131 . 1 1 52 52 VAL H H 1 7.562 0.020 . . . . . . A 52 VAL H . 30340 1 132 . 1 1 52 52 VAL HA H 1 3.710 0.020 . . . . . . A 52 VAL HA . 30340 1 133 . 1 1 52 52 VAL CA C 13 61.798 0.300 . . . . . . A 52 VAL CA . 30340 1 134 . 1 1 52 52 VAL N N 15 120.729 0.300 . . . . . . A 52 VAL N . 30340 1 135 . 1 1 53 53 PHE H H 1 8.086 0.020 . . . . . . A 53 PHE H . 30340 1 136 . 1 1 53 53 PHE HA H 1 3.997 0.020 . . . . . . A 53 PHE HA . 30340 1 137 . 1 1 53 53 PHE CA C 13 57.536 0.300 . . . . . . A 53 PHE CA . 30340 1 138 . 1 1 53 53 PHE N N 15 120.398 0.300 . . . . . . A 53 PHE N . 30340 1 139 . 1 1 54 54 ALA H H 1 7.784 0.020 . . . . . . A 54 ALA H . 30340 1 140 . 1 1 54 54 ALA HA H 1 3.976 0.020 . . . . . . A 54 ALA HA . 30340 1 141 . 1 1 54 54 ALA CA C 13 50.695 0.300 . . . . . . A 54 ALA CA . 30340 1 142 . 1 1 54 54 ALA N N 15 118.546 0.300 . . . . . . A 54 ALA N . 30340 1 143 . 1 1 55 55 ALA H H 1 7.341 0.020 . . . . . . A 55 ALA H . 30340 1 144 . 1 1 55 55 ALA HA H 1 4.279 0.020 . . . . . . A 55 ALA HA . 30340 1 145 . 1 1 55 55 ALA CA C 13 48.941 0.300 . . . . . . A 55 ALA CA . 30340 1 146 . 1 1 55 55 ALA N N 15 118.927 0.300 . . . . . . A 55 ALA N . 30340 1 147 . 1 1 56 56 LEU H H 1 7.969 0.020 . . . . . . A 56 LEU H . 30340 1 148 . 1 1 56 56 LEU HA H 1 4.396 0.020 . . . . . . A 56 LEU HA . 30340 1 149 . 1 1 56 56 LEU CA C 13 50.291 0.300 . . . . . . A 56 LEU CA . 30340 1 150 . 1 1 56 56 LEU N N 15 122.560 0.300 . . . . . . A 56 LEU N . 30340 1 151 . 1 1 57 57 PRO HA H 1 4.351 0.020 . . . . . . A 57 PRO HA . 30340 1 152 . 1 1 57 57 PRO CA C 13 60.127 0.300 . . . . . . A 57 PRO CA . 30340 1 153 . 1 1 58 58 ALA H H 1 8.720 0.020 . . . . . . A 58 ALA H . 30340 1 154 . 1 1 58 58 ALA HA H 1 3.885 0.020 . . . . . . A 58 ALA HA . 30340 1 155 . 1 1 58 58 ALA CA C 13 52.552 0.300 . . . . . . A 58 ALA CA . 30340 1 156 . 1 1 58 58 ALA N N 15 126.564 0.300 . . . . . . A 58 ALA N . 30340 1 157 . 1 1 59 59 GLU H H 1 9.211 0.020 . . . . . . A 59 GLU H . 30340 1 158 . 1 1 59 59 GLU HA H 1 3.993 0.020 . . . . . . A 59 GLU HA . 30340 1 159 . 1 1 59 59 GLU CA C 13 56.408 0.300 . . . . . . A 59 GLU CA . 30340 1 160 . 1 1 59 59 GLU N N 15 116.596 0.300 . . . . . . A 59 GLU N . 30340 1 161 . 1 1 60 60 LEU H H 1 7.200 0.020 . . . . . . A 60 LEU H . 30340 1 162 . 1 1 60 60 LEU HA H 1 4.264 0.020 . . . . . . A 60 LEU HA . 30340 1 163 . 1 1 60 60 LEU CA C 13 53.708 0.300 . . . . . . A 60 LEU CA . 30340 1 164 . 1 1 60 60 LEU N N 15 120.172 0.300 . . . . . . A 60 LEU N . 30340 1 165 . 1 1 61 61 GLN H H 1 7.941 0.020 . . . . . . A 61 GLN H . 30340 1 166 . 1 1 61 61 GLN HA H 1 3.700 0.020 . . . . . . A 61 GLN HA . 30340 1 167 . 1 1 61 61 GLN CA C 13 56.155 0.300 . . . . . . A 61 GLN CA . 30340 1 168 . 1 1 61 61 GLN N N 15 118.650 0.300 . . . . . . A 61 GLN N . 30340 1 169 . 1 1 62 62 ARG H H 1 7.831 0.020 . . . . . . A 62 ARG H . 30340 1 170 . 1 1 62 62 ARG HA H 1 4.000 0.020 . . . . . . A 62 ARG HA . 30340 1 171 . 1 1 62 62 ARG CA C 13 56.054 0.300 . . . . . . A 62 ARG CA . 30340 1 172 . 1 1 62 62 ARG N N 15 117.304 0.300 . . . . . . A 62 ARG N . 30340 1 173 . 1 1 63 63 GLU H H 1 7.718 0.020 . . . . . . A 63 GLU H . 30340 1 174 . 1 1 63 63 GLU HA H 1 4.081 0.020 . . . . . . A 63 GLU HA . 30340 1 175 . 1 1 63 63 GLU CA C 13 55.568 0.300 . . . . . . A 63 GLU CA . 30340 1 176 . 1 1 63 63 GLU N N 15 119.916 0.300 . . . . . . A 63 GLU N . 30340 1 177 . 1 1 64 64 LEU H H 1 8.245 0.020 . . . . . . A 64 LEU H . 30340 1 178 . 1 1 64 64 LEU HA H 1 4.144 0.020 . . . . . . A 64 LEU HA . 30340 1 179 . 1 1 64 64 LEU CA C 13 54.299 0.300 . . . . . . A 64 LEU CA . 30340 1 180 . 1 1 64 64 LEU N N 15 120.763 0.300 . . . . . . A 64 LEU N . 30340 1 181 . 1 1 65 65 LYS H H 1 8.079 0.020 . . . . . . A 65 LYS H . 30340 1 182 . 1 1 65 65 LYS HA H 1 3.942 0.020 . . . . . . A 65 LYS HA . 30340 1 183 . 1 1 65 65 LYS CA C 13 55.759 0.300 . . . . . . A 65 LYS CA . 30340 1 184 . 1 1 65 65 LYS N N 15 119.538 0.300 . . . . . . A 65 LYS N . 30340 1 185 . 1 1 66 66 ALA H H 1 7.883 0.020 . . . . . . A 66 ALA H . 30340 1 186 . 1 1 66 66 ALA HA H 1 4.149 0.020 . . . . . . A 66 ALA HA . 30340 1 187 . 1 1 66 66 ALA CA C 13 51.149 0.300 . . . . . . A 66 ALA CA . 30340 1 188 . 1 1 66 66 ALA N N 15 121.448 0.300 . . . . . . A 66 ALA N . 30340 1 189 . 1 1 67 67 ALA H H 1 7.746 0.020 . . . . . . A 67 ALA H . 30340 1 190 . 1 1 67 67 ALA HA H 1 4.120 0.020 . . . . . . A 67 ALA HA . 30340 1 191 . 1 1 67 67 ALA CA C 13 50.786 0.300 . . . . . . A 67 ALA CA . 30340 1 192 . 1 1 67 67 ALA N N 15 120.546 0.300 . . . . . . A 67 ALA N . 30340 1 193 . 1 1 68 68 TYR H H 1 7.867 0.020 . . . . . . A 68 TYR H . 30340 1 194 . 1 1 68 68 TYR HA H 1 4.318 0.020 . . . . . . A 68 TYR HA . 30340 1 195 . 1 1 68 68 TYR CA C 13 57.023 0.300 . . . . . . A 68 TYR CA . 30340 1 196 . 1 1 68 68 TYR N N 15 118.114 0.300 . . . . . . A 68 TYR N . 30340 1 197 . 1 1 69 69 ASP H H 1 8.182 0.020 . . . . . . A 69 ASP H . 30340 1 198 . 1 1 69 69 ASP HA H 1 4.447 0.020 . . . . . . A 69 ASP HA . 30340 1 199 . 1 1 69 69 ASP CA C 13 52.356 0.300 . . . . . . A 69 ASP CA . 30340 1 200 . 1 1 69 69 ASP N N 15 120.746 0.300 . . . . . . A 69 ASP N . 30340 1 201 . 1 1 70 70 GLN H H 1 7.851 0.020 . . . . . . A 70 GLN H . 30340 1 202 . 1 1 70 70 GLN HA H 1 4.243 0.020 . . . . . . A 70 GLN HA . 30340 1 203 . 1 1 70 70 GLN CA C 13 52.795 0.300 . . . . . . A 70 GLN CA . 30340 1 204 . 1 1 70 70 GLN N N 15 118.968 0.300 . . . . . . A 70 GLN N . 30340 1 205 . 1 1 71 71 ARG H H 1 7.934 0.020 . . . . . . A 71 ARG H . 30340 1 206 . 1 1 71 71 ARG HA H 1 4.241 0.020 . . . . . . A 71 ARG HA . 30340 1 207 . 1 1 71 71 ARG CA C 13 53.513 0.300 . . . . . . A 71 ARG CA . 30340 1 208 . 1 1 71 71 ARG N N 15 121.400 0.300 . . . . . . A 71 ARG N . 30340 1 209 . 1 1 72 72 GLN H H 1 7.835 0.020 . . . . . . A 72 GLN H . 30340 1 210 . 1 1 72 72 GLN HA H 1 4.230 0.020 . . . . . . A 72 GLN HA . 30340 1 211 . 1 1 72 72 GLN CA C 13 53.816 0.300 . . . . . . A 72 GLN CA . 30340 1 212 . 1 1 72 72 GLN N N 15 125.927 0.300 . . . . . . A 72 GLN N . 30340 1 stop_ save_