data_53385 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53385 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for human ATPase inhibitor IF1 (1-60) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-09 _Entry.Accession_date 2025-10-09 _Entry.Last_release_date 2025-10-09 _Entry.Original_release_date 2025-10-09 _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 1 _Entry.Generated_software_label $software_1 _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 Simone Fabbian . . . . 53385 2 Massimo Bellanda . . . . 53385 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53385 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 154 53385 '15N chemical shifts' 56 53385 '1H chemical shifts' 56 53385 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 . . 2025-10-14 . original BMRB . 53385 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53385 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone 1H, 15N and 13C Assigned Chemical Shifts for human ATPase Inhibitor IF1 (1-60) ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Simone Fabbian . . . . 53385 1 2 Massimo Bellanda . . . . 53385 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53385 _Assembly.ID 1 _Assembly.Name 'C-terminally truncated ATPase Inhibitory Factor 1 - IF1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'IF1 (1-60)' 1 $entity_1 . . yes native no no . . . 53385 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53385 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSDQSENVDRGAGSIREAGG AFGKREQAEEERYFRAQSRE QLAALKKHHEEEIVHHKKEI ; _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 1 yes UniProtKB Q9UII2 . ATIF1_HUMAN . . . . . . . . . . . . . . 53385 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 . 53385 1 2 . SER . 53385 1 3 . ASP . 53385 1 4 . GLN . 53385 1 5 . SER . 53385 1 6 . GLU . 53385 1 7 . ASN . 53385 1 8 . VAL . 53385 1 9 . ASP . 53385 1 10 . ARG . 53385 1 11 . GLY . 53385 1 12 . ALA . 53385 1 13 . GLY . 53385 1 14 . SER . 53385 1 15 . ILE . 53385 1 16 . ARG . 53385 1 17 . GLU . 53385 1 18 . ALA . 53385 1 19 . GLY . 53385 1 20 . GLY . 53385 1 21 . ALA . 53385 1 22 . PHE . 53385 1 23 . GLY . 53385 1 24 . LYS . 53385 1 25 . ARG . 53385 1 26 . GLU . 53385 1 27 . GLN . 53385 1 28 . ALA . 53385 1 29 . GLU . 53385 1 30 . GLU . 53385 1 31 . GLU . 53385 1 32 . ARG . 53385 1 33 . TYR . 53385 1 34 . PHE . 53385 1 35 . ARG . 53385 1 36 . ALA . 53385 1 37 . GLN . 53385 1 38 . SER . 53385 1 39 . ARG . 53385 1 40 . GLU . 53385 1 41 . GLN . 53385 1 42 . LEU . 53385 1 43 . ALA . 53385 1 44 . ALA . 53385 1 45 . LEU . 53385 1 46 . LYS . 53385 1 47 . LYS . 53385 1 48 . HIS . 53385 1 49 . HIS . 53385 1 50 . GLU . 53385 1 51 . GLU . 53385 1 52 . GLU . 53385 1 53 . ILE . 53385 1 54 . VAL . 53385 1 55 . HIS . 53385 1 56 . HIS . 53385 1 57 . LYS . 53385 1 58 . LYS . 53385 1 59 . GLU . 53385 1 60 . ILE . 53385 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 53385 1 . SER 2 2 53385 1 . ASP 3 3 53385 1 . GLN 4 4 53385 1 . SER 5 5 53385 1 . GLU 6 6 53385 1 . ASN 7 7 53385 1 . VAL 8 8 53385 1 . ASP 9 9 53385 1 . ARG 10 10 53385 1 . GLY 11 11 53385 1 . ALA 12 12 53385 1 . GLY 13 13 53385 1 . SER 14 14 53385 1 . ILE 15 15 53385 1 . ARG 16 16 53385 1 . GLU 17 17 53385 1 . ALA 18 18 53385 1 . GLY 19 19 53385 1 . GLY 20 20 53385 1 . ALA 21 21 53385 1 . PHE 22 22 53385 1 . GLY 23 23 53385 1 . LYS 24 24 53385 1 . ARG 25 25 53385 1 . GLU 26 26 53385 1 . GLN 27 27 53385 1 . ALA 28 28 53385 1 . GLU 29 29 53385 1 . GLU 30 30 53385 1 . GLU 31 31 53385 1 . ARG 32 32 53385 1 . TYR 33 33 53385 1 . PHE 34 34 53385 1 . ARG 35 35 53385 1 . ALA 36 36 53385 1 . GLN 37 37 53385 1 . SER 38 38 53385 1 . ARG 39 39 53385 1 . GLU 40 40 53385 1 . GLN 41 41 53385 1 . LEU 42 42 53385 1 . ALA 43 43 53385 1 . ALA 44 44 53385 1 . LEU 45 45 53385 1 . LYS 46 46 53385 1 . LYS 47 47 53385 1 . HIS 48 48 53385 1 . HIS 49 49 53385 1 . GLU 50 50 53385 1 . GLU 51 51 53385 1 . GLU 52 52 53385 1 . ILE 53 53 53385 1 . VAL 54 54 53385 1 . HIS 55 55 53385 1 . HIS 56 56 53385 1 . LYS 57 57 53385 1 . LYS 58 58 53385 1 . GLU 59 59 53385 1 . ILE 60 60 53385 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53385 _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 . . . . . . . . . . . . . 53385 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 53385 _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 . . 'pET SUMO' . . . 53385 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53385 _Sample.ID 1 _Sample.Name 'C-terminally truncated IF1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C-terminally truncated ATPase inhibitor IF1' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 280 . . uM . . . . 53385 1 2 D2O '[U-100% 2H]' . . . . . . 2 . . M . . . . 53385 1 3 'sodium azide' 'natural abundance' . . . . . . 7 . . mM . . . . 53385 1 4 PMSF 'natural abundance' . . . . . . 60 . . uM . . . . 53385 1 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 53385 1 6 L-Arginine 'natural abundance' . . . . . . 50 . . mM . . . . 53385 1 7 'L-Glutamic acid' 'natural abundance' . . . . . . 50 . . mM . . . . 53385 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 53385 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'low temperature' _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' 0.15 . M 53385 1 pH 7 . pH 53385 1 pressure 1 . atm 53385 1 temperature 280 . K 53385 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53385 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53385 1 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 53385 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 UniPD' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53385 _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 '3D HNCA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53385 1 2 '3D HN(CA)CO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53385 1 3 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53385 1 4 '2D 1H-15N HSQC' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53385 1 5 '3D HN(CO)CA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53385 1 6 '3D HN(CO)CACB' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53385 1 7 '3D CBCANH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53385 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 53385 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 53385 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 53385 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 53385 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 53385 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name DSS _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 '3D HNCA' . . . 53385 1 2 '3D HN(CA)CO' . . . 53385 1 3 '3D HNCO' . . . 53385 1 4 '2D 1H-15N HSQC' . . . 53385 1 5 '3D HN(CO)CA' . . . 53385 1 6 '3D HN(CO)CACB' . . . 53385 1 7 '3D CBCANH' . . . 53385 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53385 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 ASP H H 1 8.398 0 . . . . . . . 3 ASP H . 53385 1 2 . 1 . 1 3 3 ASP C C 13 176.2 0 . . . . . . . 3 ASP C . 53385 1 3 . 1 . 1 3 3 ASP CA C 13 54.394 0 . . . . . . . 3 ASP CA . 53385 1 4 . 1 . 1 3 3 ASP CB C 13 40.688 0 . . . . . . . 3 ASP CB . 53385 1 5 . 1 . 1 3 3 ASP N N 15 122.183 0 . . . . . . . 3 ASP N . 53385 1 6 . 1 . 1 4 4 GLN H H 1 8.234 0 . . . . . . . 4 GLN H . 53385 1 7 . 1 . 1 4 4 GLN C C 13 176.012 0 . . . . . . . 4 GLN C . 53385 1 8 . 1 . 1 4 4 GLN CA C 13 55.879 0 . . . . . . . 4 GLN CA . 53385 1 9 . 1 . 1 4 4 GLN CB C 13 28.924 0 . . . . . . . 4 GLN CB . 53385 1 10 . 1 . 1 4 4 GLN N N 15 120.747 0 . . . . . . . 4 GLN N . 53385 1 11 . 1 . 1 5 5 SER H H 1 8.206 0 . . . . . . . 5 SER H . 53385 1 12 . 1 . 1 5 5 SER C C 13 174.424 0 . . . . . . . 5 SER C . 53385 1 13 . 1 . 1 5 5 SER CA C 13 58.88 0 . . . . . . . 5 SER CA . 53385 1 14 . 1 . 1 5 5 SER CB C 13 63.54 0 . . . . . . . 5 SER CB . 53385 1 15 . 1 . 1 5 5 SER N N 15 116.916 0 . . . . . . . 5 SER N . 53385 1 16 . 1 . 1 6 6 GLU H H 1 8.232 0 . . . . . . . 6 GLU H . 53385 1 17 . 1 . 1 6 6 GLU C C 13 175.882 0 . . . . . . . 6 GLU C . 53385 1 18 . 1 . 1 6 6 GLU CA C 13 56.467 0 . . . . . . . 6 GLU CA . 53385 1 19 . 1 . 1 6 6 GLU CB C 13 29.964 0 . . . . . . . 6 GLU CB . 53385 1 20 . 1 . 1 6 6 GLU N N 15 122.038 0 . . . . . . . 6 GLU N . 53385 1 21 . 1 . 1 7 7 ASN H H 1 8.22 0 . . . . . . . 7 ASN H . 53385 1 22 . 1 . 1 7 7 ASN C C 13 174.944 0 . . . . . . . 7 ASN C . 53385 1 23 . 1 . 1 7 7 ASN CA C 13 53.157 0 . . . . . . . 7 ASN CA . 53385 1 24 . 1 . 1 7 7 ASN CB C 13 38.439 0 . . . . . . . 7 ASN CB . 53385 1 25 . 1 . 1 7 7 ASN N N 15 119.612 0 . . . . . . . 7 ASN N . 53385 1 26 . 1 . 1 8 8 VAL H H 1 7.852 0 . . . . . . . 8 VAL H . 53385 1 27 . 1 . 1 8 8 VAL C C 13 175.478 0 . . . . . . . 8 VAL C . 53385 1 28 . 1 . 1 8 8 VAL CA C 13 62.252 0 . . . . . . . 8 VAL CA . 53385 1 29 . 1 . 1 8 8 VAL CB C 13 32.604 0 . . . . . . . 8 VAL CB . 53385 1 30 . 1 . 1 8 8 VAL N N 15 120.311 0 . . . . . . . 8 VAL N . 53385 1 31 . 1 . 1 9 9 ASP H H 1 8.256 0 . . . . . . . 9 ASP H . 53385 1 32 . 1 . 1 9 9 ASP C C 13 176.128 0 . . . . . . . 9 ASP C . 53385 1 33 . 1 . 1 9 9 ASP CA C 13 54.178 0 . . . . . . . 9 ASP CA . 53385 1 34 . 1 . 1 9 9 ASP CB C 13 40.688 0 . . . . . . . 9 ASP CB . 53385 1 35 . 1 . 1 9 9 ASP N N 15 123.691 0 . . . . . . . 9 ASP N . 53385 1 36 . 1 . 1 10 10 ARG H H 1 8.239 0 . . . . . . . 10 ARG H . 53385 1 37 . 1 . 1 10 10 ARG C C 13 176.78 0 . . . . . . . 10 ARG C . 53385 1 38 . 1 . 1 10 10 ARG CA C 13 56.158 0 . . . . . . . 10 ARG CA . 53385 1 39 . 1 . 1 10 10 ARG CB C 13 30.129 0 . . . . . . . 10 ARG CB . 53385 1 40 . 1 . 1 10 10 ARG N N 15 122.741 0 . . . . . . . 10 ARG N . 53385 1 41 . 1 . 1 11 11 GLY H H 1 8.291 0 . . . . . . . 11 GLY H . 53385 1 42 . 1 . 1 11 11 GLY C C 13 174.005 0 . . . . . . . 11 GLY C . 53385 1 43 . 1 . 1 11 11 GLY CA C 13 45.175 0 . . . . . . . 11 GLY CA . 53385 1 44 . 1 . 1 11 11 GLY N N 15 109.236 0 . . . . . . . 11 GLY N . 53385 1 45 . 1 . 1 12 12 ALA H H 1 8.057 0 . . . . . . . 12 ALA H . 53385 1 46 . 1 . 1 12 12 ALA C C 13 178.228 0 . . . . . . . 12 ALA C . 53385 1 47 . 1 . 1 12 12 ALA CA C 13 52.847 0 . . . . . . . 12 ALA CA . 53385 1 48 . 1 . 1 12 12 ALA CB C 13 18.83 0 . . . . . . . 12 ALA CB . 53385 1 49 . 1 . 1 12 12 ALA N N 15 123.829 0 . . . . . . . 12 ALA N . 53385 1 50 . 1 . 1 13 13 GLY H H 1 8.3 0 . . . . . . . 13 GLY H . 53385 1 51 . 1 . 1 13 13 GLY C C 13 173.977 0 . . . . . . . 13 GLY C . 53385 1 52 . 1 . 1 13 13 GLY CA C 13 45.175 0 . . . . . . . 13 GLY CA . 53385 1 53 . 1 . 1 13 13 GLY N N 15 107.971 0 . . . . . . . 13 GLY N . 53385 1 54 . 1 . 1 14 14 SER H H 1 7.929 0 . . . . . . . 14 SER H . 53385 1 55 . 1 . 1 14 14 SER C C 13 174.424 0 . . . . . . . 14 SER C . 53385 1 56 . 1 . 1 14 14 SER CA C 13 58.23 0 . . . . . . . 14 SER CA . 53385 1 57 . 1 . 1 14 14 SER CB C 13 63.757 0 . . . . . . . 14 SER CB . 53385 1 58 . 1 . 1 14 14 SER N N 15 115.467 0 . . . . . . . 14 SER N . 53385 1 59 . 1 . 1 15 15 ILE H H 1 8.006 0 . . . . . . . 15 ILE H . 53385 1 60 . 1 . 1 15 15 ILE C C 13 176.128 0 . . . . . . . 15 ILE C . 53385 1 61 . 1 . 1 15 15 ILE CA C 13 61.293 0 . . . . . . . 15 ILE CA . 53385 1 62 . 1 . 1 15 15 ILE CB C 13 38.274 0 . . . . . . . 15 ILE CB . 53385 1 63 . 1 . 1 15 15 ILE N N 15 122.516 0 . . . . . . . 15 ILE N . 53385 1 64 . 1 . 1 16 16 ARG H H 1 8.2 0 . . . . . . . 16 ARG H . 53385 1 65 . 1 . 1 16 16 ARG C C 13 176.113 0 . . . . . . . 16 ARG C . 53385 1 66 . 1 . 1 16 16 ARG CA C 13 56.034 0 . . . . . . . 16 ARG CA . 53385 1 67 . 1 . 1 16 16 ARG CB C 13 30.541 0 . . . . . . . 16 ARG CB . 53385 1 68 . 1 . 1 16 16 ARG N N 15 125.075 0 . . . . . . . 16 ARG N . 53385 1 69 . 1 . 1 17 17 GLU H H 1 8.229 0 . . . . . . . 17 GLU H . 53385 1 70 . 1 . 1 17 17 GLU C C 13 176.041 0 . . . . . . . 17 GLU C . 53385 1 71 . 1 . 1 17 17 GLU CA C 13 56.374 0 . . . . . . . 17 GLU CA . 53385 1 72 . 1 . 1 17 17 GLU CB C 13 30.211 0 . . . . . . . 17 GLU CB . 53385 1 73 . 1 . 1 17 17 GLU N N 15 122.36 0 . . . . . . . 17 GLU N . 53385 1 74 . 1 . 1 18 18 ALA H H 1 8.237 0 . . . . . . . 18 ALA H . 53385 1 75 . 1 . 1 18 18 ALA C C 13 178.068 0 . . . . . . . 18 ALA C . 53385 1 76 . 1 . 1 18 18 ALA CA C 13 52.693 0 . . . . . . . 18 ALA CA . 53385 1 77 . 1 . 1 18 18 ALA CB C 13 18.992 0 . . . . . . . 18 ALA CB . 53385 1 78 . 1 . 1 18 18 ALA N N 15 125.26 0 . . . . . . . 18 ALA N . 53385 1 79 . 1 . 1 19 19 GLY H H 1 8.262 0 . . . . . . . 19 GLY H . 53385 1 80 . 1 . 1 19 19 GLY C C 13 174.54 0 . . . . . . . 19 GLY C . 53385 1 81 . 1 . 1 19 19 GLY CA C 13 45.175 0 . . . . . . . 19 GLY CA . 53385 1 82 . 1 . 1 19 19 GLY N N 15 108.094 0 . . . . . . . 19 GLY N . 53385 1 83 . 1 . 1 20 20 GLY H H 1 8.046 0 . . . . . . . 20 GLY H . 53385 1 84 . 1 . 1 20 20 GLY C C 13 173.717 0 . . . . . . . 20 GLY C . 53385 1 85 . 1 . 1 20 20 GLY CA C 13 45.082 0 . . . . . . . 20 GLY CA . 53385 1 86 . 1 . 1 20 20 GLY N N 15 108.451 0 . . . . . . . 20 GLY N . 53385 1 87 . 1 . 1 21 21 ALA H H 1 8.052 0 . . . . . . . 21 ALA H . 53385 1 88 . 1 . 1 21 21 ALA C C 13 177.402 0 . . . . . . . 21 ALA C . 53385 1 89 . 1 . 1 21 21 ALA CA C 13 52.476 0 . . . . . . . 21 ALA CA . 53385 1 90 . 1 . 1 21 21 ALA CB C 13 18.909 0 . . . . . . . 21 ALA CB . 53385 1 91 . 1 . 1 21 21 ALA N N 15 123.54 0 . . . . . . . 21 ALA N . 53385 1 92 . 1 . 1 22 22 PHE H H 1 8.096 0 . . . . . . . 22 PHE H . 53385 1 93 . 1 . 1 22 22 PHE C C 13 176.157 0 . . . . . . . 22 PHE C . 53385 1 94 . 1 . 1 22 22 PHE CA C 13 57.859 0 . . . . . . . 22 PHE CA . 53385 1 95 . 1 . 1 22 22 PHE CB C 13 39.101 0 . . . . . . . 22 PHE CB . 53385 1 96 . 1 . 1 22 22 PHE N N 15 119.104 0 . . . . . . . 22 PHE N . 53385 1 97 . 1 . 1 23 23 GLY H H 1 8.096 0 . . . . . . . 23 GLY H . 53385 1 98 . 1 . 1 23 23 GLY C C 13 173.702 0 . . . . . . . 23 GLY C . 53385 1 99 . 1 . 1 23 23 GLY CA C 13 45.051 0 . . . . . . . 23 GLY CA . 53385 1 100 . 1 . 1 23 23 GLY N N 15 110.346 0 . . . . . . . 23 GLY N . 53385 1 101 . 1 . 1 24 24 LYS H H 1 7.975 0 . . . . . . . 24 LYS H . 53385 1 102 . 1 . 1 24 24 LYS CA C 13 56.529 0 . . . . . . . 24 LYS CA . 53385 1 103 . 1 . 1 24 24 LYS CB C 13 32.769 0 . . . . . . . 24 LYS CB . 53385 1 104 . 1 . 1 24 24 LYS N N 15 120.883 0 . . . . . . . 24 LYS N . 53385 1 105 . 1 . 1 25 25 ARG H H 1 8.313 0 . . . . . . . 25 ARG H . 53385 1 106 . 1 . 1 25 25 ARG C C 13 176.548 0 . . . . . . . 25 ARG C . 53385 1 107 . 1 . 1 25 25 ARG CA C 13 56.622 0 . . . . . . . 25 ARG CA . 53385 1 108 . 1 . 1 25 25 ARG CB C 13 30.376 0 . . . . . . . 25 ARG CB . 53385 1 109 . 1 . 1 25 25 ARG N N 15 122.603 0 . . . . . . . 25 ARG N . 53385 1 110 . 1 . 1 26 26 GLU H H 1 8.417 0 . . . . . . . 26 GLU H . 53385 1 111 . 1 . 1 26 26 GLU C C 13 176.765 0 . . . . . . . 26 GLU C . 53385 1 112 . 1 . 1 26 26 GLU CA C 13 57.148 0 . . . . . . . 26 GLU CA . 53385 1 113 . 1 . 1 26 26 GLU CB C 13 29.716 0 . . . . . . . 26 GLU CB . 53385 1 114 . 1 . 1 26 26 GLU N N 15 121.959 0 . . . . . . . 26 GLU N . 53385 1 115 . 1 . 1 27 27 GLN H H 1 8.248 0 . . . . . . . 27 GLN H . 53385 1 116 . 1 . 1 27 27 GLN C C 13 176.244 0 . . . . . . . 27 GLN C . 53385 1 117 . 1 . 1 27 27 GLN CA C 13 56.931 0 . . . . . . . 27 GLN CA . 53385 1 118 . 1 . 1 27 27 GLN CB C 13 29.09 0 . . . . . . . 27 GLN CB . 53385 1 119 . 1 . 1 27 27 GLN N N 15 121.401 0 . . . . . . . 27 GLN N . 53385 1 120 . 1 . 1 28 28 ALA H H 1 8.206 0 . . . . . . . 28 ALA H . 53385 1 121 . 1 . 1 28 28 ALA C C 13 178.778 0 . . . . . . . 28 ALA C . 53385 1 122 . 1 . 1 28 28 ALA CA C 13 53.373 0 . . . . . . . 28 ALA CA . 53385 1 123 . 1 . 1 28 28 ALA CB C 13 18.579 0 . . . . . . . 28 ALA CB . 53385 1 124 . 1 . 1 28 28 ALA N N 15 123.877 0 . . . . . . . 28 ALA N . 53385 1 125 . 1 . 1 29 29 GLU H H 1 8.06 0 . . . . . . . 29 GLU H . 53385 1 126 . 1 . 1 29 29 GLU C C 13 177.312 0 . . . . . . . 29 GLU C . 53385 1 127 . 1 . 1 29 29 GLU CA C 13 57.612 0 . . . . . . . 29 GLU CA . 53385 1 128 . 1 . 1 29 29 GLU CB C 13 29.504 0 . . . . . . . 29 GLU CB . 53385 1 129 . 1 . 1 29 29 GLU N N 15 119.659 0 . . . . . . . 29 GLU N . 53385 1 130 . 1 . 1 30 30 GLU H H 1 8.03 0 . . . . . . . 30 GLU H . 53385 1 131 . 1 . 1 30 30 GLU C C 13 177.384 0 . . . . . . . 30 GLU C . 53385 1 132 . 1 . 1 30 30 GLU CA C 13 57.859 0 . . . . . . . 30 GLU CA . 53385 1 133 . 1 . 1 30 30 GLU CB C 13 29.586 0 . . . . . . . 30 GLU CB . 53385 1 134 . 1 . 1 30 30 GLU N N 15 120.328 0 . . . . . . . 30 GLU N . 53385 1 135 . 1 . 1 31 31 GLU H H 1 7.835 0 . . . . . . . 31 GLU H . 53385 1 136 . 1 . 1 31 31 GLU C C 13 177.095 0 . . . . . . . 31 GLU C . 53385 1 137 . 1 . 1 31 31 GLU CA C 13 57.828 0 . . . . . . . 31 GLU CA . 53385 1 138 . 1 . 1 31 31 GLU N N 15 120.125 0 . . . . . . . 31 GLU N . 53385 1 139 . 1 . 1 32 32 ARG H H 1 7.866 0 . . . . . . . 32 ARG H . 53385 1 140 . 1 . 1 32 32 ARG C C 13 176.215 0 . . . . . . . 32 ARG C . 53385 1 141 . 1 . 1 32 32 ARG CA C 13 59.004 0 . . . . . . . 32 ARG CA . 53385 1 142 . 1 . 1 32 32 ARG CB C 13 38.108 0 . . . . . . . 32 ARG CB . 53385 1 143 . 1 . 1 32 32 ARG N N 15 120.044 0 . . . . . . . 32 ARG N . 53385 1 144 . 1 . 1 34 34 PHE H H 1 7.989 0 . . . . . . . 34 PHE H . 53385 1 145 . 1 . 1 34 34 PHE C C 13 176.518 0 . . . . . . . 34 PHE C . 53385 1 146 . 1 . 1 34 34 PHE CA C 13 59.066 0 . . . . . . . 34 PHE CA . 53385 1 147 . 1 . 1 34 34 PHE CB C 13 38.853 0 . . . . . . . 34 PHE CB . 53385 1 148 . 1 . 1 34 34 PHE N N 15 120.595 0 . . . . . . . 34 PHE N . 53385 1 149 . 1 . 1 35 35 ARG H H 1 7.972 0 . . . . . . . 35 ARG H . 53385 1 150 . 1 . 1 35 35 ARG C C 13 176.402 0 . . . . . . . 35 ARG C . 53385 1 151 . 1 . 1 35 35 ARG CA C 13 56.931 0 . . . . . . . 35 ARG CA . 53385 1 152 . 1 . 1 35 35 ARG CB C 13 30.331 0 . . . . . . . 35 ARG CB . 53385 1 153 . 1 . 1 35 35 ARG N N 15 121.541 0 . . . . . . . 35 ARG N . 53385 1 154 . 1 . 1 36 36 ALA H H 1 7.895 0 . . . . . . . 36 ALA H . 53385 1 155 . 1 . 1 36 36 ALA C C 13 178.141 0 . . . . . . . 36 ALA C . 53385 1 156 . 1 . 1 36 36 ALA CA C 13 53.188 0 . . . . . . . 36 ALA CA . 53385 1 157 . 1 . 1 36 36 ALA CB C 13 18.499 0 . . . . . . . 36 ALA CB . 53385 1 158 . 1 . 1 36 36 ALA N N 15 123.836 0 . . . . . . . 36 ALA N . 53385 1 159 . 1 . 1 37 37 GLN H H 1 7.985 0 . . . . . . . 37 GLN H . 53385 1 160 . 1 . 1 37 37 GLN C C 13 176.316 0 . . . . . . . 37 GLN C . 53385 1 161 . 1 . 1 37 37 GLN CA C 13 56.25 0 . . . . . . . 37 GLN CA . 53385 1 162 . 1 . 1 37 37 GLN CB C 13 29.421 0 . . . . . . . 37 GLN CB . 53385 1 163 . 1 . 1 37 37 GLN N N 15 118.541 0 . . . . . . . 37 GLN N . 53385 1 164 . 1 . 1 38 38 SER H H 1 8.137 0 . . . . . . . 38 SER H . 53385 1 165 . 1 . 1 38 38 SER CA C 13 58.54 0 . . . . . . . 38 SER CA . 53385 1 166 . 1 . 1 38 38 SER CB C 13 63.87 0 . . . . . . . 38 SER CB . 53385 1 167 . 1 . 1 38 38 SER N N 15 116.648 0 . . . . . . . 38 SER N . 53385 1 168 . 1 . 1 39 39 ARG H H 1 8.317 0 . . . . . . . 39 ARG H . 53385 1 169 . 1 . 1 39 39 ARG C C 13 178.126 0 . . . . . . . 39 ARG C . 53385 1 170 . 1 . 1 39 39 ARG N N 15 121.874 0 . . . . . . . 39 ARG N . 53385 1 171 . 1 . 1 40 40 GLU H H 1 8.317 0 . . . . . . . 40 GLU H . 53385 1 172 . 1 . 1 40 40 GLU C C 13 178.135 0 . . . . . . . 40 GLU C . 53385 1 173 . 1 . 1 40 40 GLU CA C 13 58.627 0 . . . . . . . 40 GLU CA . 53385 1 174 . 1 . 1 40 40 GLU CB C 13 29.338 0 . . . . . . . 40 GLU CB . 53385 1 175 . 1 . 1 40 40 GLU N N 15 120.171 0 . . . . . . . 40 GLU N . 53385 1 176 . 1 . 1 41 41 GLN H H 1 7.945 0 . . . . . . . 41 GLN H . 53385 1 177 . 1 . 1 41 41 GLN CA C 13 57.488 0 . . . . . . . 41 GLN CA . 53385 1 178 . 1 . 1 41 41 GLN CB C 13 28.644 0 . . . . . . . 41 GLN CB . 53385 1 179 . 1 . 1 41 41 GLN N N 15 120.866 0 . . . . . . . 41 GLN N . 53385 1 180 . 1 . 1 42 42 LEU H H 1 7.979 0 . . . . . . . 42 LEU H . 53385 1 181 . 1 . 1 42 42 LEU CA C 13 56.745 0 . . . . . . . 42 LEU CA . 53385 1 182 . 1 . 1 42 42 LEU CB C 13 41.666 0 . . . . . . . 42 LEU CB . 53385 1 183 . 1 . 1 42 42 LEU N N 15 121.145 0 . . . . . . . 42 LEU N . 53385 1 184 . 1 . 1 43 43 ALA H H 1 7.846 0 . . . . . . . 43 ALA H . 53385 1 185 . 1 . 1 43 43 ALA C C 13 178.908 0 . . . . . . . 43 ALA C . 53385 1 186 . 1 . 1 43 43 ALA CA C 13 53.776 0 . . . . . . . 43 ALA CA . 53385 1 187 . 1 . 1 43 43 ALA CB C 13 18.086 0 . . . . . . . 43 ALA CB . 53385 1 188 . 1 . 1 43 43 ALA N N 15 122.403 0 . . . . . . . 43 ALA N . 53385 1 189 . 1 . 1 44 44 ALA H H 1 7.657 0 . . . . . . . 44 ALA H . 53385 1 190 . 1 . 1 44 44 ALA C C 13 178.712 0 . . . . . . . 44 ALA C . 53385 1 191 . 1 . 1 44 44 ALA CA C 13 53.466 0 . . . . . . . 44 ALA CA . 53385 1 192 . 1 . 1 44 44 ALA CB C 13 18.251 0 . . . . . . . 44 ALA CB . 53385 1 193 . 1 . 1 44 44 ALA N N 15 121.196 0 . . . . . . . 44 ALA N . 53385 1 194 . 1 . 1 45 45 LEU H H 1 7.629 0 . . . . . . . 45 LEU H . 53385 1 195 . 1 . 1 45 45 LEU C C 13 177.846 0 . . . . . . . 45 LEU C . 53385 1 196 . 1 . 1 45 45 LEU CA C 13 56.003 0 . . . . . . . 45 LEU CA . 53385 1 197 . 1 . 1 45 45 LEU CB C 13 41.914 0 . . . . . . . 45 LEU CB . 53385 1 198 . 1 . 1 45 45 LEU N N 15 119.793 0 . . . . . . . 45 LEU N . 53385 1 199 . 1 . 1 46 46 LYS H H 1 7.741 0 . . . . . . . 46 LYS H . 53385 1 200 . 1 . 1 46 46 LYS C C 13 176.792 0 . . . . . . . 46 LYS C . 53385 1 201 . 1 . 1 46 46 LYS CA C 13 57.086 0 . . . . . . . 46 LYS CA . 53385 1 202 . 1 . 1 46 46 LYS CB C 13 32.439 0 . . . . . . . 46 LYS CB . 53385 1 203 . 1 . 1 46 46 LYS N N 15 120.658 0 . . . . . . . 46 LYS N . 53385 1 204 . 1 . 1 47 47 LYS H H 1 7.857 0 . . . . . . . 47 LYS H . 53385 1 205 . 1 . 1 47 47 LYS C C 13 176.662 0 . . . . . . . 47 LYS C . 53385 1 206 . 1 . 1 47 47 LYS CA C 13 56.869 0 . . . . . . . 47 LYS CA . 53385 1 207 . 1 . 1 47 47 LYS CB C 13 32.648 0 . . . . . . . 47 LYS CB . 53385 1 208 . 1 . 1 47 47 LYS N N 15 121.154 0 . . . . . . . 47 LYS N . 53385 1 209 . 1 . 1 48 48 HIS H H 1 8.109 0 . . . . . . . 48 HIS H . 53385 1 210 . 1 . 1 48 48 HIS C C 13 175.175 0 . . . . . . . 48 HIS C . 53385 1 211 . 1 . 1 48 48 HIS CA C 13 56.745 0 . . . . . . . 48 HIS CA . 53385 1 212 . 1 . 1 48 48 HIS CB C 13 29.881 0 . . . . . . . 48 HIS CB . 53385 1 213 . 1 . 1 48 48 HIS N N 15 119.532 0 . . . . . . . 48 HIS N . 53385 1 214 . 1 . 1 49 49 HIS H H 1 8.22 0 . . . . . . . 49 HIS H . 53385 1 215 . 1 . 1 49 49 HIS C C 13 176.518 0 . . . . . . . 49 HIS C . 53385 1 216 . 1 . 1 49 49 HIS CA C 13 56.869 0 . . . . . . . 49 HIS CA . 53385 1 217 . 1 . 1 49 49 HIS CB C 13 29.669 0 . . . . . . . 49 HIS CB . 53385 1 218 . 1 . 1 49 49 HIS N N 15 121.5 0 . . . . . . . 49 HIS N . 53385 1 219 . 1 . 1 50 50 GLU H H 1 8.172 0 . . . . . . . 50 GLU H . 53385 1 220 . 1 . 1 50 50 GLU C C 13 177.301 0 . . . . . . . 50 GLU C . 53385 1 221 . 1 . 1 50 50 GLU CA C 13 57.89 0 . . . . . . . 50 GLU CA . 53385 1 222 . 1 . 1 50 50 GLU CB C 13 29.669 0 . . . . . . . 50 GLU CB . 53385 1 223 . 1 . 1 50 50 GLU N N 15 120.781 0 . . . . . . . 50 GLU N . 53385 1 224 . 1 . 1 51 51 GLU H H 1 8.169 0 . . . . . . . 51 GLU H . 53385 1 225 . 1 . 1 51 51 GLU C C 13 176.475 0 . . . . . . . 51 GLU C . 53385 1 226 . 1 . 1 51 51 GLU CA C 13 56.715 0 . . . . . . . 51 GLU CA . 53385 1 227 . 1 . 1 51 51 GLU CB C 13 29.669 0 . . . . . . . 51 GLU CB . 53385 1 228 . 1 . 1 51 51 GLU N N 15 120.823 0 . . . . . . . 51 GLU N . 53385 1 229 . 1 . 1 52 52 GLU H H 1 8.069 0 . . . . . . . 52 GLU H . 53385 1 230 . 1 . 1 52 52 GLU C C 13 176.302 0 . . . . . . . 52 GLU C . 53385 1 231 . 1 . 1 52 52 GLU CA C 13 56.653 0 . . . . . . . 52 GLU CA . 53385 1 232 . 1 . 1 52 52 GLU CB C 13 29.917 0 . . . . . . . 52 GLU CB . 53385 1 233 . 1 . 1 52 52 GLU N N 15 121.731 0 . . . . . . . 52 GLU N . 53385 1 234 . 1 . 1 53 53 ILE H H 1 7.898 0 . . . . . . . 53 ILE H . 53385 1 235 . 1 . 1 53 53 ILE C C 13 175.911 0 . . . . . . . 53 ILE C . 53385 1 236 . 1 . 1 53 53 ILE CA C 13 61.231 0 . . . . . . . 53 ILE CA . 53385 1 237 . 1 . 1 53 53 ILE CB C 13 38.108 0 . . . . . . . 53 ILE CB . 53385 1 238 . 1 . 1 53 53 ILE N N 15 122.243 0 . . . . . . . 53 ILE N . 53385 1 239 . 1 . 1 54 54 VAL H H 1 7.885 0 . . . . . . . 54 VAL H . 53385 1 240 . 1 . 1 54 54 VAL C C 13 175.505 0 . . . . . . . 54 VAL C . 53385 1 241 . 1 . 1 54 54 VAL CA C 13 62.252 0 . . . . . . . 54 VAL CA . 53385 1 242 . 1 . 1 54 54 VAL CB C 13 32.317 0 . . . . . . . 54 VAL CB . 53385 1 243 . 1 . 1 54 54 VAL N N 15 124.324 0 . . . . . . . 54 VAL N . 53385 1 244 . 1 . 1 55 55 HIS H H 1 8.203 0 . . . . . . . 55 HIS H . 53385 1 245 . 1 . 1 55 55 HIS C C 13 174.593 0 . . . . . . . 55 HIS C . 53385 1 246 . 1 . 1 55 55 HIS CA C 13 55.632 0 . . . . . . . 55 HIS CA . 53385 1 247 . 1 . 1 55 55 HIS CB C 13 30.129 0 . . . . . . . 55 HIS CB . 53385 1 248 . 1 . 1 55 55 HIS N N 15 123.258 0 . . . . . . . 55 HIS N . 53385 1 249 . 1 . 1 56 56 HIS H H 1 8.258 0 . . . . . . . 56 HIS H . 53385 1 250 . 1 . 1 56 56 HIS CA C 13 56.25 0 . . . . . . . 56 HIS CA . 53385 1 251 . 1 . 1 56 56 HIS CB C 13 32.851 0 . . . . . . . 56 HIS CB . 53385 1 252 . 1 . 1 56 56 HIS N N 15 123.451 0 . . . . . . . 56 HIS N . 53385 1 253 . 1 . 1 57 57 LYS H H 1 8.275 0 . . . . . . . 57 LYS H . 53385 1 254 . 1 . 1 57 57 LYS C C 13 176.056 0 . . . . . . . 57 LYS C . 53385 1 255 . 1 . 1 57 57 LYS CA C 13 54.077 0 . . . . . . . 57 LYS CA . 53385 1 256 . 1 . 1 57 57 LYS N N 15 123.698 0 . . . . . . . 57 LYS N . 53385 1 257 . 1 . 1 59 59 GLU H H 1 8.333 0 . . . . . . . 59 GLU H . 53385 1 258 . 1 . 1 59 59 GLU C C 13 175.158 0 . . . . . . . 59 GLU C . 53385 1 259 . 1 . 1 59 59 GLU CA C 13 56.281 0 . . . . . . . 59 GLU CA . 53385 1 260 . 1 . 1 59 59 GLU CB C 13 30.129 0 . . . . . . . 59 GLU CB . 53385 1 261 . 1 . 1 59 59 GLU N N 15 123.519 0 . . . . . . . 59 GLU N . 53385 1 262 . 1 . 1 60 60 ILE H H 1 7.602 0 . . . . . . . 60 ILE H . 53385 1 263 . 1 . 1 60 60 ILE C C 13 180.834 0 . . . . . . . 60 ILE C . 53385 1 264 . 1 . 1 60 60 ILE CA C 13 62.747 0 . . . . . . . 60 ILE CA . 53385 1 265 . 1 . 1 60 60 ILE CB C 13 39.349 0 . . . . . . . 60 ILE CB . 53385 1 266 . 1 . 1 60 60 ILE N N 15 125.859 0 . . . . . . . 60 ILE N . 53385 1 stop_ save_