data_51116 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51116 _Entry.Title ; Backbone NMR resonance assignment of the disordered UBact protein from Nitrospira nitrosa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-30 _Entry.Accession_date 2021-09-30 _Entry.Last_release_date 2021-09-30 _Entry.Original_release_date 2021-09-30 _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 Steven Bonn . M. . 0000-0002-0710-756X 51116 2 David Fushman . . . 0000-0002-6634-8056 51116 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Chemistry and Biochemistry, Center for Biomolecular Structure and Organization' . 51116 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51116 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 165 51116 '15N chemical shifts' 59 51116 '1H chemical shifts' 173 51116 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 . . 2022-05-26 2021-09-30 update BMRB 'update entry citation' 51116 1 . . 2021-10-31 2021-09-30 original author 'original release' 51116 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51116 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35107780 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone NMR resonance assignment of the intrinsically disordered UBact protein from Nitrospira nitrosa ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 16 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 129 _Citation.Page_last 134 _Citation.Year 2022 _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 Steven Bonn . M. . . 51116 1 2 David Fushman . . . . 51116 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51116 _Assembly.ID 1 _Assembly.Name UBact _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 UBact 1 $entity_1 . . yes native no no . . . 51116 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51116 _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 ; MIQSLMPERRERPGDPMPKS PSPLEEGGGPRRPETGSPDK DSLLKRMRRVDPKQAERYRQ RTGE ; _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 64 _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 NCBI WP_090742413 . 'ubiquitin-like protein UBact' . . . . . . . . . . . . . . 51116 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 . 51116 1 2 . ILE . 51116 1 3 . GLN . 51116 1 4 . SER . 51116 1 5 . LEU . 51116 1 6 . MET . 51116 1 7 . PRO . 51116 1 8 . GLU . 51116 1 9 . ARG . 51116 1 10 . ARG . 51116 1 11 . GLU . 51116 1 12 . ARG . 51116 1 13 . PRO . 51116 1 14 . GLY . 51116 1 15 . ASP . 51116 1 16 . PRO . 51116 1 17 . MET . 51116 1 18 . PRO . 51116 1 19 . LYS . 51116 1 20 . SER . 51116 1 21 . PRO . 51116 1 22 . SER . 51116 1 23 . PRO . 51116 1 24 . LEU . 51116 1 25 . GLU . 51116 1 26 . GLU . 51116 1 27 . GLY . 51116 1 28 . GLY . 51116 1 29 . GLY . 51116 1 30 . PRO . 51116 1 31 . ARG . 51116 1 32 . ARG . 51116 1 33 . PRO . 51116 1 34 . GLU . 51116 1 35 . THR . 51116 1 36 . GLY . 51116 1 37 . SER . 51116 1 38 . PRO . 51116 1 39 . ASP . 51116 1 40 . LYS . 51116 1 41 . ASP . 51116 1 42 . SER . 51116 1 43 . LEU . 51116 1 44 . LEU . 51116 1 45 . LYS . 51116 1 46 . ARG . 51116 1 47 . MET . 51116 1 48 . ARG . 51116 1 49 . ARG . 51116 1 50 . VAL . 51116 1 51 . ASP . 51116 1 52 . PRO . 51116 1 53 . LYS . 51116 1 54 . GLN . 51116 1 55 . ALA . 51116 1 56 . GLU . 51116 1 57 . ARG . 51116 1 58 . TYR . 51116 1 59 . ARG . 51116 1 60 . GLN . 51116 1 61 . ARG . 51116 1 62 . THR . 51116 1 63 . GLY . 51116 1 64 . GLU . 51116 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 51116 1 . ILE 2 2 51116 1 . GLN 3 3 51116 1 . SER 4 4 51116 1 . LEU 5 5 51116 1 . MET 6 6 51116 1 . PRO 7 7 51116 1 . GLU 8 8 51116 1 . ARG 9 9 51116 1 . ARG 10 10 51116 1 . GLU 11 11 51116 1 . ARG 12 12 51116 1 . PRO 13 13 51116 1 . GLY 14 14 51116 1 . ASP 15 15 51116 1 . PRO 16 16 51116 1 . MET 17 17 51116 1 . PRO 18 18 51116 1 . LYS 19 19 51116 1 . SER 20 20 51116 1 . PRO 21 21 51116 1 . SER 22 22 51116 1 . PRO 23 23 51116 1 . LEU 24 24 51116 1 . GLU 25 25 51116 1 . GLU 26 26 51116 1 . GLY 27 27 51116 1 . GLY 28 28 51116 1 . GLY 29 29 51116 1 . PRO 30 30 51116 1 . ARG 31 31 51116 1 . ARG 32 32 51116 1 . PRO 33 33 51116 1 . GLU 34 34 51116 1 . THR 35 35 51116 1 . GLY 36 36 51116 1 . SER 37 37 51116 1 . PRO 38 38 51116 1 . ASP 39 39 51116 1 . LYS 40 40 51116 1 . ASP 41 41 51116 1 . SER 42 42 51116 1 . LEU 43 43 51116 1 . LEU 44 44 51116 1 . LYS 45 45 51116 1 . ARG 46 46 51116 1 . MET 47 47 51116 1 . ARG 48 48 51116 1 . ARG 49 49 51116 1 . VAL 50 50 51116 1 . ASP 51 51 51116 1 . PRO 52 52 51116 1 . LYS 53 53 51116 1 . GLN 54 54 51116 1 . ALA 55 55 51116 1 . GLU 56 56 51116 1 . ARG 57 57 51116 1 . TYR 58 58 51116 1 . ARG 59 59 51116 1 . GLN 60 60 51116 1 . ARG 61 61 51116 1 . THR 62 62 51116 1 . GLY 63 63 51116 1 . GLU 64 64 51116 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 51116 _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 . 1742972 organism . 'Nitrospira nitrosa' 'Nitrospira nitrosa' . . Bacteria . Nitrospira nitrosa . . . . . . . . . . . . . 51116 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 51116 _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 'BL21 DE3' . . plasmid . . pET-41a+ . . . 51116 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51116 _Sample.ID 1 _Sample.Name UBact _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 UBact '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 51116 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51116 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 51116 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 51116 _Sample_condition_list.ID 1 _Sample_condition_list.Name '20 mM sodium phosphate pH 6.8' _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' 36 . mM 51116 1 pH 6.8 . pH 51116 1 pressure 1 . atm 51116 1 temperature 296 . K 51116 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51116 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51116 1 processing . 51116 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51116 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51116 2 'data analysis' . 51116 2 'peak picking' . 51116 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51116 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 51116 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51116 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51116 1 3 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51116 1 4 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51116 1 5 '3D HNCOCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51116 1 6 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51116 1 7 '3D 1H-15N TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51116 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 51116 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name UBact _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 na carbon . . . . na 0 internal indirect 1 . . . 'Bruker Correction' 2.64 51116 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 51116 1 N 15 na nitrogen . . . . na 0 internal indirect 1 . . . . . 51116 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 51116 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'UBact List 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' . . . 51116 1 2 '3D HNCO' . . . 51116 1 3 '3D HNCACO' . . . 51116 1 4 '3D HNCA' . . . 51116 1 5 '3D HNCOCA' . . . 51116 1 6 '3D HNCACB' . . . 51116 1 7 '3D 1H-15N TOCSY' . . . 51116 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 2 $software_2 . . 51116 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 ILE C C 13 175.865 0.000 . 1 . . . . . 2 ILE C . 51116 1 2 . 1 . 1 2 2 ILE CA C 13 61.254 0.000 . 1 . . . . . 2 ILE CA . 51116 1 3 . 1 . 1 2 2 ILE CB C 13 38.623 0.000 . 1 . . . . . 2 ILE CB . 51116 1 4 . 1 . 1 3 3 GLN H H 1 8.497 0.001 . 1 . . . . . 3 GLN H . 51116 1 5 . 1 . 1 3 3 GLN HA H 1 4.243 0.000 . 1 . . . . . 3 GLN HA . 51116 1 6 . 1 . 1 3 3 GLN HB2 H 1 1.909 0.000 . 1 . . . . . 3 GLN HB2 . 51116 1 7 . 1 . 1 3 3 GLN HB3 H 1 1.909 0.000 . 1 . . . . . 3 GLN HB3 . 51116 1 8 . 1 . 1 3 3 GLN HG2 H 1 2.263 0.000 . 1 . . . . . 3 GLN HG2 . 51116 1 9 . 1 . 1 3 3 GLN HG3 H 1 2.263 0.000 . 1 . . . . . 3 GLN HG3 . 51116 1 10 . 1 . 1 3 3 GLN C C 13 175.693 0.006 . 1 . . . . . 3 GLN C . 51116 1 11 . 1 . 1 3 3 GLN CA C 13 55.852 0.000 . 1 . . . . . 3 GLN CA . 51116 1 12 . 1 . 1 3 3 GLN CB C 13 29.546 0.007 . 1 . . . . . 3 GLN CB . 51116 1 13 . 1 . 1 3 3 GLN N N 15 125.241 0.022 . 1 . . . . . 3 GLN N . 51116 1 14 . 1 . 1 4 4 SER H H 1 8.287 0.003 . 1 . . . . . 4 SER H . 51116 1 15 . 1 . 1 4 4 SER HA H 1 4.299 0.000 . 1 . . . . . 4 SER HA . 51116 1 16 . 1 . 1 4 4 SER HB2 H 1 3.727 0.000 . 1 . . . . . 4 SER HB2 . 51116 1 17 . 1 . 1 4 4 SER HB3 H 1 3.727 0.000 . 1 . . . . . 4 SER HB3 . 51116 1 18 . 1 . 1 4 4 SER C C 13 174.123 0.042 . 1 . . . . . 4 SER C . 51116 1 19 . 1 . 1 4 4 SER CA C 13 58.291 0.000 . 1 . . . . . 4 SER CA . 51116 1 20 . 1 . 1 4 4 SER CB C 13 63.634 0.000 . 1 . . . . . 4 SER CB . 51116 1 21 . 1 . 1 4 4 SER N N 15 117.530 0.017 . 1 . . . . . 4 SER N . 51116 1 22 . 1 . 1 5 5 LEU H H 1 8.213 0.003 . 1 . . . . . 5 LEU H . 51116 1 23 . 1 . 1 5 5 LEU HA H 1 4.267 0.000 . 1 . . . . . 5 LEU HA . 51116 1 24 . 1 . 1 5 5 LEU C C 13 176.974 0.005 . 1 . . . . . 5 LEU C . 51116 1 25 . 1 . 1 5 5 LEU CA C 13 55.034 0.014 . 1 . . . . . 5 LEU CA . 51116 1 26 . 1 . 1 5 5 LEU CB C 13 42.306 0.004 . 1 . . . . . 5 LEU CB . 51116 1 27 . 1 . 1 5 5 LEU N N 15 124.030 0.023 . 1 . . . . . 5 LEU N . 51116 1 28 . 1 . 1 6 6 MET H H 1 8.225 0.002 . 1 . . . . . 6 MET H . 51116 1 29 . 1 . 1 6 6 MET HA H 1 4.674 0.000 . 1 . . . . . 6 MET HA . 51116 1 30 . 1 . 1 6 6 MET C C 13 174.078 0.007 . 1 . . . . . 6 MET C . 51116 1 31 . 1 . 1 6 6 MET CA C 13 53.149 0.000 . 1 . . . . . 6 MET CA . 51116 1 32 . 1 . 1 6 6 MET CB C 13 32.357 0.000 . 1 . . . . . 6 MET CB . 51116 1 33 . 1 . 1 6 6 MET N N 15 122.127 0.028 . 1 . . . . . 6 MET N . 51116 1 34 . 1 . 1 7 7 PRO C C 13 176.783 0.003 . 1 . . . . . 7 PRO C . 51116 1 35 . 1 . 1 7 7 PRO CA C 13 63.212 0.000 . 1 . . . . . 7 PRO CA . 51116 1 36 . 1 . 1 7 7 PRO CB C 13 32.019 0.000 . 1 . . . . . 7 PRO CB . 51116 1 37 . 1 . 1 7 7 PRO N N 15 137.015 0.000 . 1 . . . . . 7 PRO N . 51116 1 38 . 1 . 1 8 8 GLU H H 1 8.497 0.000 . 1 . . . . . 8 GLU H . 51116 1 39 . 1 . 1 8 8 GLU HA H 1 4.103 0.000 . 1 . . . . . 8 GLU HA . 51116 1 40 . 1 . 1 8 8 GLU HB2 H 1 1.860 0.000 . 1 . . . . . 8 GLU HB2 . 51116 1 41 . 1 . 1 8 8 GLU HB3 H 1 1.860 0.000 . 1 . . . . . 8 GLU HB3 . 51116 1 42 . 1 . 1 8 8 GLU HG2 H 1 2.157 0.000 . 1 . . . . . 8 GLU HG2 . 51116 1 43 . 1 . 1 8 8 GLU HG3 H 1 2.157 0.000 . 1 . . . . . 8 GLU HG3 . 51116 1 44 . 1 . 1 8 8 GLU C C 13 176.363 0.004 . 1 . . . . . 8 GLU C . 51116 1 45 . 1 . 1 8 8 GLU CA C 13 56.659 0.006 . 1 . . . . . 8 GLU CA . 51116 1 46 . 1 . 1 8 8 GLU CB C 13 30.205 0.000 . 1 . . . . . 8 GLU CB . 51116 1 47 . 1 . 1 8 8 GLU N N 15 121.172 0.006 . 1 . . . . . 8 GLU N . 51116 1 48 . 1 . 1 9 9 ARG H H 1 8.307 0.006 . 1 . . . . . 9 ARG H . 51116 1 49 . 1 . 1 9 9 ARG HA H 1 4.242 0.000 . 1 . . . . . 9 ARG HA . 51116 1 50 . 1 . 1 9 9 ARG C C 13 175.854 0.004 . 1 . . . . . 9 ARG C . 51116 1 51 . 1 . 1 9 9 ARG CA C 13 55.817 0.014 . 1 . . . . . 9 ARG CA . 51116 1 52 . 1 . 1 9 9 ARG CB C 13 30.607 0.000 . 1 . . . . . 9 ARG CB . 51116 1 53 . 1 . 1 9 9 ARG N N 15 122.686 0.052 . 1 . . . . . 9 ARG N . 51116 1 54 . 1 . 1 10 10 ARG H H 1 8.316 0.005 . 1 . . . . . 10 ARG H . 51116 1 55 . 1 . 1 10 10 ARG HA H 1 4.244 0.000 . 1 . . . . . 10 ARG HA . 51116 1 56 . 1 . 1 10 10 ARG C C 13 175.986 0.007 . 1 . . . . . 10 ARG C . 51116 1 57 . 1 . 1 10 10 ARG CA C 13 55.810 0.000 . 1 . . . . . 10 ARG CA . 51116 1 58 . 1 . 1 10 10 ARG CB C 13 30.731 0.000 . 1 . . . . . 10 ARG CB . 51116 1 59 . 1 . 1 10 10 ARG N N 15 122.992 0.037 . 1 . . . . . 10 ARG N . 51116 1 60 . 1 . 1 11 11 GLU H H 1 8.458 0.003 . 1 . . . . . 11 GLU H . 51116 1 61 . 1 . 1 11 11 GLU HA H 1 4.159 0.000 . 1 . . . . . 11 GLU HA . 51116 1 62 . 1 . 1 11 11 GLU HB2 H 1 1.844 0.000 . 1 . . . . . 11 GLU HB2 . 51116 1 63 . 1 . 1 11 11 GLU HB3 H 1 1.844 0.000 . 1 . . . . . 11 GLU HB3 . 51116 1 64 . 1 . 1 11 11 GLU HG2 H 1 2.144 0.000 . 1 . . . . . 11 GLU HG2 . 51116 1 65 . 1 . 1 11 11 GLU HG3 H 1 2.144 0.000 . 1 . . . . . 11 GLU HG3 . 51116 1 66 . 1 . 1 11 11 GLU C C 13 175.980 0.003 . 1 . . . . . 11 GLU C . 51116 1 67 . 1 . 1 11 11 GLU CA C 13 56.554 0.017 . 1 . . . . . 11 GLU CA . 51116 1 68 . 1 . 1 11 11 GLU CB C 13 30.417 0.000 . 1 . . . . . 11 GLU CB . 51116 1 69 . 1 . 1 11 11 GLU N N 15 122.289 0.029 . 1 . . . . . 11 GLU N . 51116 1 70 . 1 . 1 12 12 ARG H H 1 8.376 0.002 . 1 . . . . . 12 ARG H . 51116 1 71 . 1 . 1 12 12 ARG HA H 1 4.541 0.000 . 1 . . . . . 12 ARG HA . 51116 1 72 . 1 . 1 12 12 ARG C C 13 174.102 0.009 . 1 . . . . . 12 ARG C . 51116 1 73 . 1 . 1 12 12 ARG CA C 13 53.715 0.000 . 1 . . . . . 12 ARG CA . 51116 1 74 . 1 . 1 12 12 ARG CB C 13 30.353 0.000 . 1 . . . . . 12 ARG CB . 51116 1 75 . 1 . 1 12 12 ARG N N 15 122.862 0.061 . 1 . . . . . 12 ARG N . 51116 1 76 . 1 . 1 13 13 PRO C C 13 177.363 0.004 . 1 . . . . . 13 PRO C . 51116 1 77 . 1 . 1 13 13 PRO CA C 13 63.500 0.000 . 1 . . . . . 13 PRO CA . 51116 1 78 . 1 . 1 13 13 PRO CB C 13 31.927 0.000 . 1 . . . . . 13 PRO CB . 51116 1 79 . 1 . 1 13 13 PRO N N 15 137.282 0.000 . 1 . . . . . 13 PRO N . 51116 1 80 . 1 . 1 14 14 GLY H H 1 8.409 0.004 . 1 . . . . . 14 GLY H . 51116 1 81 . 1 . 1 14 14 GLY HA2 H 1 3.813 0.000 . 1 . . . . . 14 GLY HA2 . 51116 1 82 . 1 . 1 14 14 GLY HA3 H 1 3.813 0.000 . 1 . . . . . 14 GLY HA3 . 51116 1 83 . 1 . 1 14 14 GLY C C 13 173.699 0.006 . 1 . . . . . 14 GLY C . 51116 1 84 . 1 . 1 14 14 GLY CA C 13 44.842 0.000 . 1 . . . . . 14 GLY CA . 51116 1 85 . 1 . 1 14 14 GLY N N 15 109.441 0.022 . 1 . . . . . 14 GLY N . 51116 1 86 . 1 . 1 15 15 ASP H H 1 7.995 0.002 . 1 . . . . . 15 ASP H . 51116 1 87 . 1 . 1 15 15 ASP HA H 1 4.742 0.000 . 1 . . . . . 15 ASP HA . 51116 1 88 . 1 . 1 15 15 ASP HB2 H 1 2.595 0.000 . 2 . . . . . 15 ASP HB2 . 51116 1 89 . 1 . 1 15 15 ASP HB3 H 1 2.442 0.000 . 2 . . . . . 15 ASP HB3 . 51116 1 90 . 1 . 1 15 15 ASP C C 13 174.395 0.003 . 1 . . . . . 15 ASP C . 51116 1 91 . 1 . 1 15 15 ASP CA C 13 52.684 0.000 . 1 . . . . . 15 ASP CA . 51116 1 92 . 1 . 1 15 15 ASP CB C 13 40.507 0.000 . 1 . . . . . 15 ASP CB . 51116 1 93 . 1 . 1 15 15 ASP N N 15 122.049 0.015 . 1 . . . . . 15 ASP N . 51116 1 94 . 1 . 1 16 16 PRO C C 13 176.954 0.003 . 1 . . . . . 16 PRO C . 51116 1 95 . 1 . 1 16 16 PRO CA C 13 63.010 0.000 . 1 . . . . . 16 PRO CA . 51116 1 96 . 1 . 1 16 16 PRO N N 15 135.716 0.000 . 1 . . . . . 16 PRO N . 51116 1 97 . 1 . 1 17 17 MET H H 1 8.374 0.002 . 1 . . . . . 17 MET H . 51116 1 98 . 1 . 1 17 17 MET C C 13 176.154 0.000 . 1 . . . . . 17 MET C . 51116 1 99 . 1 . 1 17 17 MET CA C 13 55.855 0.000 . 1 . . . . . 17 MET CA . 51116 1 100 . 1 . 1 17 17 MET CB C 13 30.714 0.000 . 1 . . . . . 17 MET CB . 51116 1 101 . 1 . 1 17 17 MET N N 15 121.645 0.042 . 1 . . . . . 17 MET N . 51116 1 102 . 1 . 1 18 18 PRO C C 13 176.683 0.001 . 1 . . . . . 18 PRO C . 51116 1 103 . 1 . 1 18 18 PRO CA C 13 63.010 0.000 . 1 . . . . . 18 PRO CA . 51116 1 104 . 1 . 1 19 19 LYS H H 1 8.356 0.002 . 1 . . . . . 19 LYS H . 51116 1 105 . 1 . 1 19 19 LYS C C 13 176.483 0.005 . 1 . . . . . 19 LYS C . 51116 1 106 . 1 . 1 19 19 LYS CA C 13 55.946 0.005 . 1 . . . . . 19 LYS CA . 51116 1 107 . 1 . 1 19 19 LYS CB C 13 33.162 0.000 . 1 . . . . . 19 LYS CB . 51116 1 108 . 1 . 1 19 19 LYS N N 15 121.806 0.049 . 1 . . . . . 19 LYS N . 51116 1 109 . 1 . 1 20 20 SER H H 1 8.321 0.002 . 1 . . . . . 20 SER H . 51116 1 110 . 1 . 1 20 20 SER HA H 1 4.630 0.000 . 1 . . . . . 20 SER HA . 51116 1 111 . 1 . 1 20 20 SER HB2 H 1 3.728 0.000 . 1 . . . . . 20 SER HB2 . 51116 1 112 . 1 . 1 20 20 SER HB3 H 1 3.728 0.000 . 1 . . . . . 20 SER HB3 . 51116 1 113 . 1 . 1 20 20 SER C C 13 172.460 0.001 . 1 . . . . . 20 SER C . 51116 1 114 . 1 . 1 20 20 SER CA C 13 56.284 0.000 . 1 . . . . . 20 SER CA . 51116 1 115 . 1 . 1 20 20 SER CB C 13 63.225 0.000 . 1 . . . . . 20 SER CB . 51116 1 116 . 1 . 1 20 20 SER N N 15 118.892 0.043 . 1 . . . . . 20 SER N . 51116 1 117 . 1 . 1 21 21 PRO C C 13 176.633 0.004 . 1 . . . . . 21 PRO C . 51116 1 118 . 1 . 1 21 21 PRO CA C 13 63.103 0.000 . 1 . . . . . 21 PRO CA . 51116 1 119 . 1 . 1 21 21 PRO CB C 13 32.072 0.000 . 1 . . . . . 21 PRO CB . 51116 1 120 . 1 . 1 21 21 PRO N N 15 137.584 0.000 . 1 . . . . . 21 PRO N . 51116 1 121 . 1 . 1 22 22 SER H H 1 8.369 0.001 . 1 . . . . . 22 SER H . 51116 1 122 . 1 . 1 22 22 SER HA H 1 4.645 0.000 . 1 . . . . . 22 SER HA . 51116 1 123 . 1 . 1 22 22 SER HB2 H 1 3.752 0.000 . 1 . . . . . 22 SER HB2 . 51116 1 124 . 1 . 1 22 22 SER HB3 H 1 3.752 0.000 . 1 . . . . . 22 SER HB3 . 51116 1 125 . 1 . 1 22 22 SER C C 13 172.948 0.008 . 1 . . . . . 22 SER C . 51116 1 126 . 1 . 1 22 22 SER CA C 13 56.270 0.000 . 1 . . . . . 22 SER CA . 51116 1 127 . 1 . 1 22 22 SER CB C 13 63.447 0.000 . 1 . . . . . 22 SER CB . 51116 1 128 . 1 . 1 22 22 SER N N 15 117.847 0.033 . 1 . . . . . 22 SER N . 51116 1 129 . 1 . 1 23 23 PRO C C 13 176.901 0.000 . 1 . . . . . 23 PRO C . 51116 1 130 . 1 . 1 23 23 PRO CA C 13 63.464 0.000 . 1 . . . . . 23 PRO CA . 51116 1 131 . 1 . 1 23 23 PRO CB C 13 32.063 0.000 . 1 . . . . . 23 PRO CB . 51116 1 132 . 1 . 1 23 23 PRO N N 15 137.823 0.000 . 1 . . . . . 23 PRO N . 51116 1 133 . 1 . 1 24 24 LEU H H 1 8.137 0.029 . 1 . . . . . 24 LEU H . 51116 1 134 . 1 . 1 24 24 LEU HA H 1 4.178 0.000 . 1 . . . . . 24 LEU HA . 51116 1 135 . 1 . 1 24 24 LEU HD11 H 1 0.785 0.003 . 1 . . . . . 24 LEU HD11 . 51116 1 136 . 1 . 1 24 24 LEU HD12 H 1 0.785 0.003 . 1 . . . . . 24 LEU HD12 . 51116 1 137 . 1 . 1 24 24 LEU HD13 H 1 0.785 0.003 . 1 . . . . . 24 LEU HD13 . 51116 1 138 . 1 . 1 24 24 LEU HD21 H 1 0.785 0.003 . 1 . . . . . 24 LEU HD21 . 51116 1 139 . 1 . 1 24 24 LEU HD22 H 1 0.785 0.003 . 1 . . . . . 24 LEU HD22 . 51116 1 140 . 1 . 1 24 24 LEU HD23 H 1 0.785 0.003 . 1 . . . . . 24 LEU HD23 . 51116 1 141 . 1 . 1 24 24 LEU C C 13 177.478 0.001 . 1 . . . . . 24 LEU C . 51116 1 142 . 1 . 1 24 24 LEU CA C 13 55.331 0.000 . 1 . . . . . 24 LEU CA . 51116 1 143 . 1 . 1 24 24 LEU CB C 13 42.179 0.000 . 1 . . . . . 24 LEU CB . 51116 1 144 . 1 . 1 24 24 LEU N N 15 121.264 0.170 . 1 . . . . . 24 LEU N . 51116 1 145 . 1 . 1 25 25 GLU H H 1 8.187 0.003 . 1 . . . . . 25 GLU H . 51116 1 146 . 1 . 1 25 25 GLU HA H 1 4.177 0.000 . 1 . . . . . 25 GLU HA . 51116 1 147 . 1 . 1 25 25 GLU C C 13 176.507 0.003 . 1 . . . . . 25 GLU C . 51116 1 148 . 1 . 1 25 25 GLU CA C 13 56.389 0.000 . 1 . . . . . 25 GLU CA . 51116 1 149 . 1 . 1 25 25 GLU CB C 13 30.323 0.000 . 1 . . . . . 25 GLU CB . 51116 1 150 . 1 . 1 25 25 GLU N N 15 121.207 0.027 . 1 . . . . . 25 GLU N . 51116 1 151 . 1 . 1 26 26 GLU H H 1 8.351 0.001 . 1 . . . . . 26 GLU H . 51116 1 152 . 1 . 1 26 26 GLU HA H 1 4.165 0.000 . 1 . . . . . 26 GLU HA . 51116 1 153 . 1 . 1 26 26 GLU C C 13 177.136 0.006 . 1 . . . . . 26 GLU C . 51116 1 154 . 1 . 1 26 26 GLU CA C 13 56.830 0.000 . 1 . . . . . 26 GLU CA . 51116 1 155 . 1 . 1 26 26 GLU CB C 13 30.255 0.000 . 1 . . . . . 26 GLU CB . 51116 1 156 . 1 . 1 26 26 GLU N N 15 122.339 0.030 . 1 . . . . . 26 GLU N . 51116 1 157 . 1 . 1 27 27 GLY H H 1 8.430 0.001 . 1 . . . . . 27 GLY H . 51116 1 158 . 1 . 1 27 27 GLY HA2 H 1 3.880 0.000 . 1 . . . . . 27 GLY HA2 . 51116 1 159 . 1 . 1 27 27 GLY HA3 H 1 3.880 0.000 . 1 . . . . . 27 GLY HA3 . 51116 1 160 . 1 . 1 27 27 GLY C C 13 174.744 0.006 . 1 . . . . . 27 GLY C . 51116 1 161 . 1 . 1 27 27 GLY CA C 13 45.453 0.000 . 1 . . . . . 27 GLY CA . 51116 1 162 . 1 . 1 27 27 GLY N N 15 110.146 0.038 . 1 . . . . . 27 GLY N . 51116 1 163 . 1 . 1 28 28 GLY H H 1 8.230 0.001 . 1 . . . . . 28 GLY H . 51116 1 164 . 1 . 1 28 28 GLY HA2 H 1 3.884 0.000 . 1 . . . . . 28 GLY HA2 . 51116 1 165 . 1 . 1 28 28 GLY HA3 H 1 3.884 0.000 . 1 . . . . . 28 GLY HA3 . 51116 1 166 . 1 . 1 28 28 GLY C C 13 174.385 0.003 . 1 . . . . . 28 GLY C . 51116 1 167 . 1 . 1 28 28 GLY CA C 13 45.112 0.000 . 1 . . . . . 28 GLY CA . 51116 1 168 . 1 . 1 28 28 GLY N N 15 108.549 0.044 . 1 . . . . . 28 GLY N . 51116 1 169 . 1 . 1 29 29 GLY H H 1 8.084 0.003 . 1 . . . . . 29 GLY H . 51116 1 170 . 1 . 1 29 29 GLY HA2 H 1 3.993 0.000 . 1 . . . . . 29 GLY HA2 . 51116 1 171 . 1 . 1 29 29 GLY HA3 H 1 3.993 0.000 . 1 . . . . . 29 GLY HA3 . 51116 1 172 . 1 . 1 29 29 GLY C C 13 171.543 0.006 . 1 . . . . . 29 GLY C . 51116 1 173 . 1 . 1 29 29 GLY CA C 13 44.395 0.000 . 1 . . . . . 29 GLY CA . 51116 1 174 . 1 . 1 29 29 GLY N N 15 108.852 0.046 . 1 . . . . . 29 GLY N . 51116 1 175 . 1 . 1 30 30 PRO N N 15 133.999 0.000 . 1 . . . . . 30 PRO N . 51116 1 176 . 1 . 1 31 31 ARG H H 1 8.369 0.000 . 1 . . . . . 31 ARG H . 51116 1 177 . 1 . 1 31 31 ARG C C 13 176.154 0.011 . 1 . . . . . 31 ARG C . 51116 1 178 . 1 . 1 31 31 ARG CA C 13 55.798 0.001 . 1 . . . . . 31 ARG CA . 51116 1 179 . 1 . 1 31 31 ARG N N 15 121.665 0.000 . 1 . . . . . 31 ARG N . 51116 1 180 . 1 . 1 32 32 ARG H H 1 8.392 0.004 . 1 . . . . . 32 ARG H . 51116 1 181 . 1 . 1 32 32 ARG HA H 1 4.499 0.000 . 1 . . . . . 32 ARG HA . 51116 1 182 . 1 . 1 32 32 ARG C C 13 174.254 0.001 . 1 . . . . . 32 ARG C . 51116 1 183 . 1 . 1 32 32 ARG CA C 13 53.915 0.000 . 1 . . . . . 32 ARG CA . 51116 1 184 . 1 . 1 32 32 ARG N N 15 124.197 0.024 . 1 . . . . . 32 ARG N . 51116 1 185 . 1 . 1 33 33 PRO C C 13 176.882 0.001 . 1 . . . . . 33 PRO C . 51116 1 186 . 1 . 1 33 33 PRO CA C 13 63.229 0.000 . 1 . . . . . 33 PRO CA . 51116 1 187 . 1 . 1 33 33 PRO CB C 13 31.996 0.000 . 1 . . . . . 33 PRO CB . 51116 1 188 . 1 . 1 33 33 PRO N N 15 136.871 0.000 . 1 . . . . . 33 PRO N . 51116 1 189 . 1 . 1 34 34 GLU H H 1 8.612 0.001 . 1 . . . . . 34 GLU H . 51116 1 190 . 1 . 1 34 34 GLU HA H 1 4.228 0.000 . 1 . . . . . 34 GLU HA . 51116 1 191 . 1 . 1 34 34 GLU HB2 H 1 1.877 0.000 . 1 . . . . . 34 GLU HB2 . 51116 1 192 . 1 . 1 34 34 GLU HB3 H 1 1.877 0.000 . 1 . . . . . 34 GLU HB3 . 51116 1 193 . 1 . 1 34 34 GLU HG2 H 1 2.195 0.000 . 1 . . . . . 34 GLU HG2 . 51116 1 194 . 1 . 1 34 34 GLU HG3 H 1 2.195 0.000 . 1 . . . . . 34 GLU HG3 . 51116 1 195 . 1 . 1 34 34 GLU C C 13 176.801 0.003 . 1 . . . . . 34 GLU C . 51116 1 196 . 1 . 1 34 34 GLU CA C 13 56.616 0.000 . 1 . . . . . 34 GLU CA . 51116 1 197 . 1 . 1 34 34 GLU CB C 13 30.074 0.013 . 1 . . . . . 34 GLU CB . 51116 1 198 . 1 . 1 34 34 GLU N N 15 121.320 0.028 . 1 . . . . . 34 GLU N . 51116 1 199 . 1 . 1 35 35 THR H H 1 8.152 0.003 . 1 . . . . . 35 THR H . 51116 1 200 . 1 . 1 35 35 THR HA H 1 4.229 0.000 . 1 . . . . . 35 THR HA . 51116 1 201 . 1 . 1 35 35 THR HG21 H 1 1.096 0.000 . 1 . . . . . 35 THR HG21 . 51116 1 202 . 1 . 1 35 35 THR HG22 H 1 1.096 0.000 . 1 . . . . . 35 THR HG22 . 51116 1 203 . 1 . 1 35 35 THR HG23 H 1 1.096 0.000 . 1 . . . . . 35 THR HG23 . 51116 1 204 . 1 . 1 35 35 THR C C 13 175.034 0.003 . 1 . . . . . 35 THR C . 51116 1 205 . 1 . 1 35 35 THR CA C 13 61.992 0.017 . 1 . . . . . 35 THR CA . 51116 1 206 . 1 . 1 35 35 THR CB C 13 69.799 0.006 . 1 . . . . . 35 THR CB . 51116 1 207 . 1 . 1 35 35 THR N N 15 114.773 0.021 . 1 . . . . . 35 THR N . 51116 1 208 . 1 . 1 36 36 GLY H H 1 8.373 0.003 . 1 . . . . . 36 GLY H . 51116 1 209 . 1 . 1 36 36 GLY HA2 H 1 3.880 0.000 . 1 . . . . . 36 GLY HA2 . 51116 1 210 . 1 . 1 36 36 GLY HA3 H 1 3.880 0.000 . 1 . . . . . 36 GLY HA3 . 51116 1 211 . 1 . 1 36 36 GLY C C 13 173.666 0.005 . 1 . . . . . 36 GLY C . 51116 1 212 . 1 . 1 36 36 GLY CA C 13 45.038 0.000 . 1 . . . . . 36 GLY CA . 51116 1 213 . 1 . 1 36 36 GLY N N 15 111.232 0.053 . 1 . . . . . 36 GLY N . 51116 1 214 . 1 . 1 37 37 SER H H 1 8.174 0.003 . 1 . . . . . 37 SER H . 51116 1 215 . 1 . 1 37 37 SER HA H 1 4.677 0.000 . 1 . . . . . 37 SER HA . 51116 1 216 . 1 . 1 37 37 SER HB2 H 1 3.747 0.000 . 1 . . . . . 37 SER HB2 . 51116 1 217 . 1 . 1 37 37 SER HB3 H 1 3.747 0.000 . 1 . . . . . 37 SER HB3 . 51116 1 218 . 1 . 1 37 37 SER C C 13 173.030 0.009 . 1 . . . . . 37 SER C . 51116 1 219 . 1 . 1 37 37 SER CA C 13 56.226 0.000 . 1 . . . . . 37 SER CA . 51116 1 220 . 1 . 1 37 37 SER CB C 13 63.444 0.000 . 1 . . . . . 37 SER CB . 51116 1 221 . 1 . 1 37 37 SER N N 15 116.576 0.039 . 1 . . . . . 37 SER N . 51116 1 222 . 1 . 1 38 38 PRO C C 13 176.749 0.061 . 1 . . . . . 38 PRO C . 51116 1 223 . 1 . 1 38 38 PRO CA C 13 63.571 0.000 . 1 . . . . . 38 PRO CA . 51116 1 224 . 1 . 1 38 38 PRO CB C 13 32.002 0.000 . 1 . . . . . 38 PRO CB . 51116 1 225 . 1 . 1 38 38 PRO N N 15 138.036 0.000 . 1 . . . . . 38 PRO N . 51116 1 226 . 1 . 1 39 39 ASP H H 1 8.264 0.001 . 1 . . . . . 39 ASP H . 51116 1 227 . 1 . 1 39 39 ASP HA H 1 4.454 0.000 . 1 . . . . . 39 ASP HA . 51116 1 228 . 1 . 1 39 39 ASP HB2 H 1 2.573 0.000 . 1 . . . . . 39 ASP HB2 . 51116 1 229 . 1 . 1 39 39 ASP HB3 H 1 2.573 0.000 . 1 . . . . . 39 ASP HB3 . 51116 1 230 . 1 . 1 39 39 ASP C C 13 176.703 0.005 . 1 . . . . . 39 ASP C . 51116 1 231 . 1 . 1 39 39 ASP CA C 13 54.288 0.000 . 1 . . . . . 39 ASP CA . 51116 1 232 . 1 . 1 39 39 ASP CB C 13 41.015 0.005 . 1 . . . . . 39 ASP CB . 51116 1 233 . 1 . 1 39 39 ASP N N 15 119.833 0.054 . 1 . . . . . 39 ASP N . 51116 1 234 . 1 . 1 40 40 LYS H H 1 8.168 0.001 . 1 . . . . . 40 LYS H . 51116 1 235 . 1 . 1 40 40 LYS HA H 1 4.053 0.000 . 1 . . . . . 40 LYS HA . 51116 1 236 . 1 . 1 40 40 LYS C C 13 177.160 0.005 . 1 . . . . . 40 LYS C . 51116 1 237 . 1 . 1 40 40 LYS CA C 13 57.652 0.000 . 1 . . . . . 40 LYS CA . 51116 1 238 . 1 . 1 40 40 LYS CB C 13 32.613 0.000 . 1 . . . . . 40 LYS CB . 51116 1 239 . 1 . 1 40 40 LYS N N 15 121.786 0.037 . 1 . . . . . 40 LYS N . 51116 1 240 . 1 . 1 41 41 ASP H H 1 8.233 0.002 . 1 . . . . . 41 ASP H . 51116 1 241 . 1 . 1 41 41 ASP HA H 1 4.475 0.000 . 1 . . . . . 41 ASP HA . 51116 1 242 . 1 . 1 41 41 ASP HB2 H 1 2.579 0.000 . 1 . . . . . 41 ASP HB2 . 51116 1 243 . 1 . 1 41 41 ASP HB3 H 1 2.579 0.000 . 1 . . . . . 41 ASP HB3 . 51116 1 244 . 1 . 1 41 41 ASP C C 13 177.195 0.013 . 1 . . . . . 41 ASP C . 51116 1 245 . 1 . 1 41 41 ASP CA C 13 55.548 0.000 . 1 . . . . . 41 ASP CA . 51116 1 246 . 1 . 1 41 41 ASP CB C 13 40.975 0.000 . 1 . . . . . 41 ASP CB . 51116 1 247 . 1 . 1 41 41 ASP N N 15 119.988 0.053 . 1 . . . . . 41 ASP N . 51116 1 248 . 1 . 1 42 42 SER H H 1 8.015 0.001 . 1 . . . . . 42 SER H . 51116 1 249 . 1 . 1 42 42 SER HA H 1 4.166 0.000 . 1 . . . . . 42 SER HA . 51116 1 250 . 1 . 1 42 42 SER HB2 H 1 3.831 0.000 . 1 . . . . . 42 SER HB2 . 51116 1 251 . 1 . 1 42 42 SER HB3 H 1 3.831 0.000 . 1 . . . . . 42 SER HB3 . 51116 1 252 . 1 . 1 42 42 SER C C 13 175.691 0.002 . 1 . . . . . 42 SER C . 51116 1 253 . 1 . 1 42 42 SER CA C 13 59.894 0.000 . 1 . . . . . 42 SER CA . 51116 1 254 . 1 . 1 42 42 SER CB C 13 63.289 0.000 . 1 . . . . . 42 SER CB . 51116 1 255 . 1 . 1 42 42 SER N N 15 115.800 0.027 . 1 . . . . . 42 SER N . 51116 1 256 . 1 . 1 43 43 LEU H H 1 8.026 0.002 . 1 . . . . . 43 LEU H . 51116 1 257 . 1 . 1 43 43 LEU HA H 1 4.079 0.000 . 1 . . . . . 43 LEU HA . 51116 1 258 . 1 . 1 43 43 LEU HD11 H 1 0.789 0.000 . 1 . . . . . 43 LEU HD11 . 51116 1 259 . 1 . 1 43 43 LEU HD12 H 1 0.789 0.000 . 1 . . . . . 43 LEU HD12 . 51116 1 260 . 1 . 1 43 43 LEU HD13 H 1 0.789 0.000 . 1 . . . . . 43 LEU HD13 . 51116 1 261 . 1 . 1 43 43 LEU HD21 H 1 0.789 0.000 . 1 . . . . . 43 LEU HD21 . 51116 1 262 . 1 . 1 43 43 LEU HD22 H 1 0.789 0.000 . 1 . . . . . 43 LEU HD22 . 51116 1 263 . 1 . 1 43 43 LEU HD23 H 1 0.789 0.000 . 1 . . . . . 43 LEU HD23 . 51116 1 264 . 1 . 1 43 43 LEU C C 13 178.299 0.005 . 1 . . . . . 43 LEU C . 51116 1 265 . 1 . 1 43 43 LEU CA C 13 56.775 0.000 . 1 . . . . . 43 LEU CA . 51116 1 266 . 1 . 1 43 43 LEU CB C 13 41.807 0.000 . 1 . . . . . 43 LEU CB . 51116 1 267 . 1 . 1 43 43 LEU N N 15 122.957 0.061 . 1 . . . . . 43 LEU N . 51116 1 268 . 1 . 1 44 44 LEU H H 1 7.829 0.008 . 1 . . . . . 44 LEU H . 51116 1 269 . 1 . 1 44 44 LEU N N 15 119.864 0.131 . 1 . . . . . 44 LEU N . 51116 1 270 . 1 . 1 45 45 LYS C C 13 178.306 0.001 . 1 . . . . . 45 LYS C . 51116 1 271 . 1 . 1 46 46 ARG H H 1 7.827 0.008 . 1 . . . . . 46 ARG H . 51116 1 272 . 1 . 1 46 46 ARG C C 13 177.302 0.071 . 1 . . . . . 46 ARG C . 51116 1 273 . 1 . 1 46 46 ARG N N 15 119.792 0.000 . 1 . . . . . 46 ARG N . 51116 1 274 . 1 . 1 47 47 MET H H 1 7.911 0.003 . 1 . . . . . 47 MET H . 51116 1 275 . 1 . 1 47 47 MET C C 13 176.799 0.000 . 1 . . . . . 47 MET C . 51116 1 276 . 1 . 1 47 47 MET CA C 13 56.803 0.000 . 1 . . . . . 47 MET CA . 51116 1 277 . 1 . 1 47 47 MET CB C 13 30.587 0.035 . 1 . . . . . 47 MET CB . 51116 1 278 . 1 . 1 47 47 MET N N 15 119.882 0.057 . 1 . . . . . 47 MET N . 51116 1 279 . 1 . 1 48 48 ARG H H 1 8.073 0.005 . 1 . . . . . 48 ARG H . 51116 1 280 . 1 . 1 48 48 ARG HA H 1 4.307 0.000 . 1 . . . . . 48 ARG HA . 51116 1 281 . 1 . 1 48 48 ARG C C 13 176.271 0.002 . 1 . . . . . 48 ARG C . 51116 1 282 . 1 . 1 48 48 ARG CA C 13 55.782 0.006 . 1 . . . . . 48 ARG CA . 51116 1 283 . 1 . 1 48 48 ARG CB C 13 32.790 0.000 . 1 . . . . . 48 ARG CB . 51116 1 284 . 1 . 1 48 48 ARG N N 15 120.034 0.055 . 1 . . . . . 48 ARG N . 51116 1 285 . 1 . 1 49 49 ARG H H 1 8.061 0.002 . 1 . . . . . 49 ARG H . 51116 1 286 . 1 . 1 49 49 ARG HA H 1 4.185 0.000 . 1 . . . . . 49 ARG HA . 51116 1 287 . 1 . 1 49 49 ARG C C 13 175.958 0.021 . 1 . . . . . 49 ARG C . 51116 1 288 . 1 . 1 49 49 ARG CA C 13 56.111 0.030 . 1 . . . . . 49 ARG CA . 51116 1 289 . 1 . 1 49 49 ARG CB C 13 30.736 0.000 . 1 . . . . . 49 ARG CB . 51116 1 290 . 1 . 1 49 49 ARG N N 15 121.560 0.054 . 1 . . . . . 49 ARG N . 51116 1 291 . 1 . 1 50 50 VAL H H 1 8.088 0.003 . 1 . . . . . 50 VAL H . 51116 1 292 . 1 . 1 50 50 VAL HA H 1 3.981 0.000 . 1 . . . . . 50 VAL HA . 51116 1 293 . 1 . 1 50 50 VAL C C 13 175.374 0.004 . 1 . . . . . 50 VAL C . 51116 1 294 . 1 . 1 50 50 VAL CA C 13 61.911 0.022 . 1 . . . . . 50 VAL CA . 51116 1 295 . 1 . 1 50 50 VAL CB C 13 32.892 0.026 . 1 . . . . . 50 VAL CB . 51116 1 296 . 1 . 1 50 50 VAL N N 15 121.673 0.020 . 1 . . . . . 50 VAL N . 51116 1 297 . 1 . 1 51 51 ASP H H 1 8.384 0.002 . 1 . . . . . 51 ASP H . 51116 1 298 . 1 . 1 51 51 ASP HA H 1 4.770 0.000 . 1 . . . . . 51 ASP HA . 51116 1 299 . 1 . 1 51 51 ASP HB2 H 1 2.658 0.000 . 2 . . . . . 51 ASP HB2 . 51116 1 300 . 1 . 1 51 51 ASP HB3 H 1 2.444 0.000 . 2 . . . . . 51 ASP HB3 . 51116 1 301 . 1 . 1 51 51 ASP C C 13 174.967 0.003 . 1 . . . . . 51 ASP C . 51116 1 302 . 1 . 1 51 51 ASP CA C 13 51.909 0.000 . 1 . . . . . 51 ASP CA . 51116 1 303 . 1 . 1 51 51 ASP CB C 13 41.426 0.000 . 1 . . . . . 51 ASP CB . 51116 1 304 . 1 . 1 51 51 ASP N N 15 126.079 0.021 . 1 . . . . . 51 ASP N . 51116 1 305 . 1 . 1 52 52 PRO C C 13 177.699 0.002 . 1 . . . . . 52 PRO C . 51116 1 306 . 1 . 1 52 52 PRO CA C 13 63.888 0.000 . 1 . . . . . 52 PRO CA . 51116 1 307 . 1 . 1 52 52 PRO N N 15 137.639 0.000 . 1 . . . . . 52 PRO N . 51116 1 308 . 1 . 1 53 53 LYS H H 1 8.285 0.002 . 1 . . . . . 53 LYS H . 51116 1 309 . 1 . 1 53 53 LYS HA H 1 4.096 0.000 . 1 . . . . . 53 LYS HA . 51116 1 310 . 1 . 1 53 53 LYS C C 13 177.480 0.001 . 1 . . . . . 53 LYS C . 51116 1 311 . 1 . 1 53 53 LYS CA C 13 57.036 0.000 . 1 . . . . . 53 LYS CA . 51116 1 312 . 1 . 1 53 53 LYS CB C 13 32.146 0.000 . 1 . . . . . 53 LYS CB . 51116 1 313 . 1 . 1 53 53 LYS N N 15 118.867 0.025 . 1 . . . . . 53 LYS N . 51116 1 314 . 1 . 1 54 54 GLN H H 1 7.913 0.001 . 1 . . . . . 54 GLN H . 51116 1 315 . 1 . 1 54 54 GLN C C 13 176.275 0.004 . 1 . . . . . 54 GLN C . 51116 1 316 . 1 . 1 54 54 GLN CA C 13 56.415 0.000 . 1 . . . . . 54 GLN CA . 51116 1 317 . 1 . 1 54 54 GLN CB C 13 29.054 0.018 . 1 . . . . . 54 GLN CB . 51116 1 318 . 1 . 1 54 54 GLN N N 15 119.877 0.037 . 1 . . . . . 54 GLN N . 51116 1 319 . 1 . 1 55 55 ALA H H 1 8.051 0.001 . 1 . . . . . 55 ALA H . 51116 1 320 . 1 . 1 55 55 ALA HA H 1 4.098 0.000 . 1 . . . . . 55 ALA HA . 51116 1 321 . 1 . 1 55 55 ALA HB1 H 1 1.305 0.000 . 1 . . . . . 55 ALA HB1 . 51116 1 322 . 1 . 1 55 55 ALA HB2 H 1 1.305 0.000 . 1 . . . . . 55 ALA HB2 . 51116 1 323 . 1 . 1 55 55 ALA HB3 H 1 1.305 0.000 . 1 . . . . . 55 ALA HB3 . 51116 1 324 . 1 . 1 55 55 ALA C C 13 178.371 0.000 . 1 . . . . . 55 ALA C . 51116 1 325 . 1 . 1 55 55 ALA CA C 13 53.372 0.014 . 1 . . . . . 55 ALA CA . 51116 1 326 . 1 . 1 55 55 ALA CB C 13 18.949 0.000 . 1 . . . . . 55 ALA CB . 51116 1 327 . 1 . 1 55 55 ALA N N 15 123.545 0.022 . 1 . . . . . 55 ALA N . 51116 1 328 . 1 . 1 56 56 GLU H H 1 8.133 0.001 . 1 . . . . . 56 GLU H . 51116 1 329 . 1 . 1 56 56 GLU HA H 1 4.053 0.000 . 1 . . . . . 56 GLU HA . 51116 1 330 . 1 . 1 56 56 GLU HB2 H 1 1.881 0.000 . 1 . . . . . 56 GLU HB2 . 51116 1 331 . 1 . 1 56 56 GLU HB3 H 1 1.881 0.000 . 1 . . . . . 56 GLU HB3 . 51116 1 332 . 1 . 1 56 56 GLU HG2 H 1 2.160 0.000 . 1 . . . . . 56 GLU HG2 . 51116 1 333 . 1 . 1 56 56 GLU HG3 H 1 2.160 0.000 . 1 . . . . . 56 GLU HG3 . 51116 1 334 . 1 . 1 56 56 GLU C C 13 177.041 0.003 . 1 . . . . . 56 GLU C . 51116 1 335 . 1 . 1 56 56 GLU CA C 13 57.265 0.000 . 1 . . . . . 56 GLU CA . 51116 1 336 . 1 . 1 56 56 GLU CB C 13 29.860 0.000 . 1 . . . . . 56 GLU CB . 51116 1 337 . 1 . 1 56 56 GLU N N 15 119.068 0.023 . 1 . . . . . 56 GLU N . 51116 1 338 . 1 . 1 57 57 ARG H H 1 7.968 0.002 . 1 . . . . . 57 ARG H . 51116 1 339 . 1 . 1 57 57 ARG HA H 1 4.069 0.000 . 1 . . . . . 57 ARG HA . 51116 1 340 . 1 . 1 57 57 ARG HB2 H 1 1.599 0.000 . 1 . . . . . 57 ARG HB2 . 51116 1 341 . 1 . 1 57 57 ARG HB3 H 1 1.599 0.000 . 1 . . . . . 57 ARG HB3 . 51116 1 342 . 1 . 1 57 57 ARG HG2 H 1 1.361 0.000 . 1 . . . . . 57 ARG HG2 . 51116 1 343 . 1 . 1 57 57 ARG HG3 H 1 1.361 0.000 . 1 . . . . . 57 ARG HG3 . 51116 1 344 . 1 . 1 57 57 ARG HD2 H 1 3.004 0.000 . 1 . . . . . 57 ARG HD2 . 51116 1 345 . 1 . 1 57 57 ARG HD3 H 1 3.004 0.000 . 1 . . . . . 57 ARG HD3 . 51116 1 346 . 1 . 1 57 57 ARG C C 13 176.598 0.084 . 1 . . . . . 57 ARG C . 51116 1 347 . 1 . 1 57 57 ARG CA C 13 56.892 0.000 . 1 . . . . . 57 ARG CA . 51116 1 348 . 1 . 1 57 57 ARG CB C 13 30.244 0.000 . 1 . . . . . 57 ARG CB . 51116 1 349 . 1 . 1 57 57 ARG N N 15 120.309 0.029 . 1 . . . . . 57 ARG N . 51116 1 350 . 1 . 1 58 58 TYR H H 1 7.941 0.001 . 1 . . . . . 58 TYR H . 51116 1 351 . 1 . 1 58 58 TYR HA H 1 4.424 0.000 . 1 . . . . . 58 TYR HA . 51116 1 352 . 1 . 1 58 58 TYR C C 13 175.811 0.003 . 1 . . . . . 58 TYR C . 51116 1 353 . 1 . 1 58 58 TYR CA C 13 58.125 0.000 . 1 . . . . . 58 TYR CA . 51116 1 354 . 1 . 1 58 58 TYR N N 15 119.786 0.049 . 1 . . . . . 58 TYR N . 51116 1 355 . 1 . 1 59 59 ARG H H 1 7.875 0.001 . 1 . . . . . 59 ARG H . 51116 1 356 . 1 . 1 59 59 ARG HA H 1 4.122 0.000 . 1 . . . . . 59 ARG HA . 51116 1 357 . 1 . 1 59 59 ARG HB2 H 1 1.661 0.000 . 1 . . . . . 59 ARG HB2 . 51116 1 358 . 1 . 1 59 59 ARG HB3 H 1 1.661 0.000 . 1 . . . . . 59 ARG HB3 . 51116 1 359 . 1 . 1 59 59 ARG HG2 H 1 1.467 0.000 . 1 . . . . . 59 ARG HG2 . 51116 1 360 . 1 . 1 59 59 ARG HG3 H 1 1.467 0.000 . 1 . . . . . 59 ARG HG3 . 51116 1 361 . 1 . 1 59 59 ARG HD2 H 1 3.071 0.000 . 1 . . . . . 59 ARG HD2 . 51116 1 362 . 1 . 1 59 59 ARG HD3 H 1 3.071 0.000 . 1 . . . . . 59 ARG HD3 . 51116 1 363 . 1 . 1 59 59 ARG C C 13 175.896 0.006 . 1 . . . . . 59 ARG C . 51116 1 364 . 1 . 1 59 59 ARG CA C 13 56.265 0.000 . 1 . . . . . 59 ARG CA . 51116 1 365 . 1 . 1 59 59 ARG CB C 13 30.756 0.000 . 1 . . . . . 59 ARG CB . 51116 1 366 . 1 . 1 59 59 ARG N N 15 122.173 0.010 . 1 . . . . . 59 ARG N . 51116 1 367 . 1 . 1 60 60 GLN H H 1 8.210 0.002 . 1 . . . . . 60 GLN H . 51116 1 368 . 1 . 1 60 60 GLN CA C 13 55.888 0.000 . 1 . . . . . 60 GLN CA . 51116 1 369 . 1 . 1 60 60 GLN N N 15 121.254 0.020 . 1 . . . . . 60 GLN N . 51116 1 370 . 1 . 1 61 61 ARG C C 13 176.351 0.005 . 1 . . . . . 61 ARG C . 51116 1 371 . 1 . 1 61 61 ARG CA C 13 56.085 0.000 . 1 . . . . . 61 ARG CA . 51116 1 372 . 1 . 1 61 61 ARG CB C 13 30.610 0.000 . 1 . . . . . 61 ARG CB . 51116 1 373 . 1 . 1 62 62 THR H H 1 8.173 0.007 . 1 . . . . . 62 THR H . 51116 1 374 . 1 . 1 62 62 THR HA H 1 4.226 0.000 . 1 . . . . . 62 THR HA . 51116 1 375 . 1 . 1 62 62 THR HG21 H 1 1.097 0.000 . 1 . . . . . 62 THR HG21 . 51116 1 376 . 1 . 1 62 62 THR HG22 H 1 1.097 0.000 . 1 . . . . . 62 THR HG22 . 51116 1 377 . 1 . 1 62 62 THR HG23 H 1 1.097 0.000 . 1 . . . . . 62 THR HG23 . 51116 1 378 . 1 . 1 62 62 THR C C 13 174.994 0.009 . 1 . . . . . 62 THR C . 51116 1 379 . 1 . 1 62 62 THR CA C 13 62.132 0.000 . 1 . . . . . 62 THR CA . 51116 1 380 . 1 . 1 62 62 THR CB C 13 69.787 0.000 . 1 . . . . . 62 THR CB . 51116 1 381 . 1 . 1 62 62 THR N N 15 115.095 0.110 . 1 . . . . . 62 THR N . 51116 1 382 . 1 . 1 63 63 GLY H H 1 8.355 0.004 . 1 . . . . . 63 GLY H . 51116 1 383 . 1 . 1 63 63 GLY HA2 H 1 3.862 0.000 . 1 . . . . . 63 GLY HA2 . 51116 1 384 . 1 . 1 63 63 GLY HA3 H 1 3.862 0.000 . 1 . . . . . 63 GLY HA3 . 51116 1 385 . 1 . 1 63 63 GLY C C 13 173.130 0.008 . 1 . . . . . 63 GLY C . 51116 1 386 . 1 . 1 63 63 GLY CA C 13 45.264 0.000 . 1 . . . . . 63 GLY CA . 51116 1 387 . 1 . 1 63 63 GLY N N 15 111.806 0.038 . 1 . . . . . 63 GLY N . 51116 1 388 . 1 . 1 64 64 GLU H H 1 7.806 0.002 . 1 . . . . . 64 GLU H . 51116 1 389 . 1 . 1 64 64 GLU HA H 1 4.021 0.000 . 1 . . . . . 64 GLU HA . 51116 1 390 . 1 . 1 64 64 GLU HB2 H 1 1.765 0.000 . 1 . . . . . 64 GLU HB2 . 51116 1 391 . 1 . 1 64 64 GLU HB3 H 1 1.765 0.000 . 1 . . . . . 64 GLU HB3 . 51116 1 392 . 1 . 1 64 64 GLU HG2 H 1 2.065 0.000 . 1 . . . . . 64 GLU HG2 . 51116 1 393 . 1 . 1 64 64 GLU HG3 H 1 2.065 0.000 . 1 . . . . . 64 GLU HG3 . 51116 1 394 . 1 . 1 64 64 GLU C C 13 176.122 0.000 . 1 . . . . . 64 GLU C . 51116 1 395 . 1 . 1 64 64 GLU CA C 13 57.905 0.000 . 1 . . . . . 64 GLU CA . 51116 1 396 . 1 . 1 64 64 GLU CB C 13 31.029 0.000 . 1 . . . . . 64 GLU CB . 51116 1 397 . 1 . 1 64 64 GLU N N 15 125.461 0.036 . 1 . . . . . 64 GLU N . 51116 1 stop_ save_