data_52381 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52381 _Entry.Title ; Chemical shift assignments of the BCCP domain of Propionyl CoA carboxylase of Leishmania major ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-01 _Entry.Accession_date 2024-04-01 _Entry.Last_release_date 2024-04-01 _Entry.Original_release_date 2024-04-01 _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 Sonika Bhatnagar . . . . 52381 2 Monica Sundd . . . . 52381 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52381 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 245 52381 '15N chemical shifts' 67 52381 '1H chemical shifts' 64 52381 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 . . 2024-12-26 . original BMRB . 52381 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52381 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39313636 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone assignments of the biotin carboxyl carrier protein domain of Propionyl CoA carboxylase of Leishmania major and its interaction with its cognate Biotin protein ligase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 18 _Citation.Journal_issue 2 _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 309 _Citation.Page_last 314 _Citation.Year 2024 _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 Sonika Bhatnagar S. . . . 52381 1 2 Debodyuti Sadhukhan D. . . . 52381 1 3 Monica Sundd M. . . . 52381 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52381 _Assembly.ID 1 _Assembly.Name 'BCCP domain of Propionyl CoA carboxylase' _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 'BCCP domain of Propionyl CoA carboxylase' 1 $entity_1 . . yes native no no . . . 52381 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52381 _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 ; MTVNTKQILSPMPGVIVAIK VQPGQTVVAGEELLTLEAMK MRNKIHAQADGKVKEIKVTL GATVEDSEVLVELE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state '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 UNP E9ABZ4 . 'Propionyl CoA Carboxylase' . . . . . . . . . . . . . . 52381 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'catalyzes the carboxylation of propionyl-CoA to methylmalonyl-CoA' 52381 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 . 52381 1 2 . THR . 52381 1 3 . VAL . 52381 1 4 . ASN . 52381 1 5 . THR . 52381 1 6 . LYS . 52381 1 7 . GLN . 52381 1 8 . ILE . 52381 1 9 . LEU . 52381 1 10 . SER . 52381 1 11 . PRO . 52381 1 12 . MET . 52381 1 13 . PRO . 52381 1 14 . GLY . 52381 1 15 . VAL . 52381 1 16 . ILE . 52381 1 17 . VAL . 52381 1 18 . ALA . 52381 1 19 . ILE . 52381 1 20 . LYS . 52381 1 21 . VAL . 52381 1 22 . GLN . 52381 1 23 . PRO . 52381 1 24 . GLY . 52381 1 25 . GLN . 52381 1 26 . THR . 52381 1 27 . VAL . 52381 1 28 . VAL . 52381 1 29 . ALA . 52381 1 30 . GLY . 52381 1 31 . GLU . 52381 1 32 . GLU . 52381 1 33 . LEU . 52381 1 34 . LEU . 52381 1 35 . THR . 52381 1 36 . LEU . 52381 1 37 . GLU . 52381 1 38 . ALA . 52381 1 39 . MET . 52381 1 40 . LYS . 52381 1 41 . MET . 52381 1 42 . ARG . 52381 1 43 . ASN . 52381 1 44 . LYS . 52381 1 45 . ILE . 52381 1 46 . HIS . 52381 1 47 . ALA . 52381 1 48 . GLN . 52381 1 49 . ALA . 52381 1 50 . ASP . 52381 1 51 . GLY . 52381 1 52 . LYS . 52381 1 53 . VAL . 52381 1 54 . LYS . 52381 1 55 . GLU . 52381 1 56 . ILE . 52381 1 57 . LYS . 52381 1 58 . VAL . 52381 1 59 . THR . 52381 1 60 . LEU . 52381 1 61 . GLY . 52381 1 62 . ALA . 52381 1 63 . THR . 52381 1 64 . VAL . 52381 1 65 . GLU . 52381 1 66 . ASP . 52381 1 67 . SER . 52381 1 68 . GLU . 52381 1 69 . VAL . 52381 1 70 . LEU . 52381 1 71 . VAL . 52381 1 72 . GLU . 52381 1 73 . LEU . 52381 1 74 . GLU . 52381 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 52381 1 . THR 2 2 52381 1 . VAL 3 3 52381 1 . ASN 4 4 52381 1 . THR 5 5 52381 1 . LYS 6 6 52381 1 . GLN 7 7 52381 1 . ILE 8 8 52381 1 . LEU 9 9 52381 1 . SER 10 10 52381 1 . PRO 11 11 52381 1 . MET 12 12 52381 1 . PRO 13 13 52381 1 . GLY 14 14 52381 1 . VAL 15 15 52381 1 . ILE 16 16 52381 1 . VAL 17 17 52381 1 . ALA 18 18 52381 1 . ILE 19 19 52381 1 . LYS 20 20 52381 1 . VAL 21 21 52381 1 . GLN 22 22 52381 1 . PRO 23 23 52381 1 . GLY 24 24 52381 1 . GLN 25 25 52381 1 . THR 26 26 52381 1 . VAL 27 27 52381 1 . VAL 28 28 52381 1 . ALA 29 29 52381 1 . GLY 30 30 52381 1 . GLU 31 31 52381 1 . GLU 32 32 52381 1 . LEU 33 33 52381 1 . LEU 34 34 52381 1 . THR 35 35 52381 1 . LEU 36 36 52381 1 . GLU 37 37 52381 1 . ALA 38 38 52381 1 . MET 39 39 52381 1 . LYS 40 40 52381 1 . MET 41 41 52381 1 . ARG 42 42 52381 1 . ASN 43 43 52381 1 . LYS 44 44 52381 1 . ILE 45 45 52381 1 . HIS 46 46 52381 1 . ALA 47 47 52381 1 . GLN 48 48 52381 1 . ALA 49 49 52381 1 . ASP 50 50 52381 1 . GLY 51 51 52381 1 . LYS 52 52 52381 1 . VAL 53 53 52381 1 . LYS 54 54 52381 1 . GLU 55 55 52381 1 . ILE 56 56 52381 1 . LYS 57 57 52381 1 . VAL 58 58 52381 1 . THR 59 59 52381 1 . LEU 60 60 52381 1 . GLY 61 61 52381 1 . ALA 62 62 52381 1 . THR 63 63 52381 1 . VAL 64 64 52381 1 . GLU 65 65 52381 1 . ASP 66 66 52381 1 . SER 67 67 52381 1 . GLU 68 68 52381 1 . VAL 69 69 52381 1 . LEU 70 70 52381 1 . VAL 71 71 52381 1 . GLU 72 72 52381 1 . LEU 73 73 52381 1 . GLU 74 74 52381 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 52381 _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 . 5664 organism . 'Leishmania major' 'Leishmania major' . . Eukaryota . Leishmania major . . . . . . . . . . . . . 52381 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 52381 _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 . . pET28a . . . 52381 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52381 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Biotin carboxyl carrier protein domain' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.9 0.8 1 mM . . . . 52381 1 2 Tris 'natural abundance' . . . . . . 50 . . mM . . . . 52381 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52381 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 52381 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Set 1' _Sample_condition_list.Details '50mM Tris, 100mM NaCl' 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' 150 . mM 52381 1 pH 8.0 . pH 52381 1 pressure 1 . atm 52381 1 temperature 293 . K 52381 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52381 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version linux _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52381 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52381 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version linux _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52381 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 52381 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 52381 _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 . . . . . . . . . . . . . . . . . 52381 1 2 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52381 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52381 1 4 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52381 1 5 '3D C(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52381 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 52381 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Set 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 52381 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52381 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 52381 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 52381 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Shifts _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 2 '3D CBCA(CO)NH' . . . 52381 1 3 '3D HNCACB' . . . 52381 1 4 '3D HNCA' . . . 52381 1 5 '3D C(CO)NH' . . . 52381 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 . . 52381 1 2 $software_2 . . 52381 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 5 5 THR CA C 13 59.73 0.2 . 1 . . . . . 5 THR CA . 52381 1 2 . 1 . 1 5 5 THR CB C 13 66.18 0.2 . 1 . . . . . 5 THR CB . 52381 1 3 . 1 . 1 6 6 LYS H H 1 8.198 0.020 . 1 . . . . . 6 LYS H . 52381 1 4 . 1 . 1 6 6 LYS C C 13 172.546 0.2 . 1 . . . . . 6 LYS C . 52381 1 5 . 1 . 1 6 6 LYS CA C 13 53.359 0.2 . 1 . . . . . 6 LYS CA . 52381 1 6 . 1 . 1 6 6 LYS CB C 13 29.717 0.2 . 1 . . . . . 6 LYS CB . 52381 1 7 . 1 . 1 6 6 LYS CG C 13 22.340 0.2 . 1 . . . . . 6 LYS CG . 52381 1 8 . 1 . 1 6 6 LYS CD C 13 25.526 0.2 . 1 . . . . . 6 LYS CD . 52381 1 9 . 1 . 1 6 6 LYS CE C 13 39.107 0.2 . 1 . . . . . 6 LYS CE . 52381 1 10 . 1 . 1 6 6 LYS N N 15 119.863 0.2 . 1 . . . . . 6 LYS N . 52381 1 11 . 1 . 1 7 7 GLN H H 1 7.561 0.020 . 1 . . . . . 7 GLN H . 52381 1 12 . 1 . 1 7 7 GLN C C 13 171.819 0.2 . 1 . . . . . 7 GLN C . 52381 1 13 . 1 . 1 7 7 GLN CA C 13 51.782 0.2 . 1 . . . . . 7 GLN CA . 52381 1 14 . 1 . 1 7 7 GLN CB C 13 28.292 0.2 . 1 . . . . . 7 GLN CB . 52381 1 15 . 1 . 1 7 7 GLN CG C 13 31.059 0.2 . 1 . . . . . 7 GLN CG . 52381 1 16 . 1 . 1 7 7 GLN N N 15 116.547 0.2 . 1 . . . . . 7 GLN N . 52381 1 17 . 1 . 1 8 8 ILE H H 1 8.482 0.020 . 1 . . . . . 8 ILE H . 52381 1 18 . 1 . 1 8 8 ILE C C 13 171.851 0.2 . 1 . . . . . 8 ILE C . 52381 1 19 . 1 . 1 8 8 ILE CA C 13 56.882 0.2 . 1 . . . . . 8 ILE CA . 52381 1 20 . 1 . 1 8 8 ILE CB C 13 34.412 0.2 . 1 . . . . . 8 ILE CB . 52381 1 21 . 1 . 1 8 8 ILE N N 15 123.527 0.2 . 1 . . . . . 8 ILE N . 52381 1 22 . 1 . 1 9 9 LEU H H 1 8.709 0.020 . 1 . . . . . 9 LEU H . 52381 1 23 . 1 . 1 9 9 LEU C C 13 174.596 0.2 . 1 . . . . . 9 LEU C . 52381 1 24 . 1 . 1 9 9 LEU CA C 13 49.838 0.2 . 1 . . . . . 9 LEU CA . 52381 1 25 . 1 . 1 9 9 LEU CB C 13 40.281 0.2 . 1 . . . . . 9 LEU CB . 52381 1 26 . 1 . 1 9 9 LEU CG C 13 27.392 0.2 . 1 . . . . . 9 LEU CG . 52381 1 27 . 1 . 1 9 9 LEU N N 15 128.221 0.2 . 1 . . . . . 9 LEU N . 52381 1 28 . 1 . 1 10 10 SER H H 1 8.908 0.020 . 1 . . . . . 10 SER H . 52381 1 29 . 1 . 1 10 10 SER CA C 13 53.610 0.2 . 1 . . . . . 10 SER CA . 52381 1 30 . 1 . 1 10 10 SER CB C 13 61.323 0.2 . 1 . . . . . 10 SER CB . 52381 1 31 . 1 . 1 10 10 SER N N 15 115.332 0.2 . 1 . . . . . 10 SER N . 52381 1 32 . 1 . 1 11 11 PRO C C 13 172.000 0.2 . 1 . . . . . 11 PRO C . 52381 1 33 . 1 . 1 11 11 PRO CA C 13 60.620 0.2 . 1 . . . . . 11 PRO CA . 52381 1 34 . 1 . 1 11 11 PRO CB C 13 29.010 0.2 . 1 . . . . . 11 PRO CB . 52381 1 35 . 1 . 1 11 11 PRO CG C 13 23.720 0.2 . 1 . . . . . 11 PRO CG . 52381 1 36 . 1 . 1 11 11 PRO CD C 13 47.800 0.2 . 1 . . . . . 11 PRO CD . 52381 1 37 . 1 . 1 11 11 PRO N N 15 124.380 0.2 . 1 . . . . . 11 PRO N . 52381 1 38 . 1 . 1 12 12 MET H H 1 7.297 0.020 . 1 . . . . . 12 MET H . 52381 1 39 . 1 . 1 12 12 MET CA C 13 51.210 0.2 . 1 . . . . . 12 MET CA . 52381 1 40 . 1 . 1 12 12 MET CB C 13 29.300 0.2 . 1 . . . . . 12 MET CB . 52381 1 41 . 1 . 1 12 12 MET N N 15 114.600 0.2 . 1 . . . . . 12 MET N . 52381 1 42 . 1 . 1 13 13 PRO C C 13 174.030 0.2 . 1 . . . . . 13 PRO C . 52381 1 43 . 1 . 1 13 13 PRO CA C 13 59.311 0.2 . 1 . . . . . 13 PRO CA . 52381 1 44 . 1 . 1 13 13 PRO CB C 13 28.711 0.2 . 1 . . . . . 13 PRO CB . 52381 1 45 . 1 . 1 13 13 PRO CG C 13 27.567 0.2 . 1 . . . . . 13 PRO CG . 52381 1 46 . 1 . 1 13 13 PRO CD C 13 50.247 0.2 . 1 . . . . . 13 PRO CD . 52381 1 47 . 1 . 1 13 13 PRO N N 15 126.016 0.2 . 1 . . . . . 13 PRO N . 52381 1 48 . 1 . 1 14 14 GLY H H 1 7.803 0.020 . 1 . . . . . 14 GLY H . 52381 1 49 . 1 . 1 14 14 GLY C C 13 167.919 0.2 . 1 . . . . . 14 GLY C . 52381 1 50 . 1 . 1 14 14 GLY CA C 13 43.299 0.2 . 1 . . . . . 14 GLY CA . 52381 1 51 . 1 . 1 14 14 GLY N N 15 106.018 0.2 . 1 . . . . . 14 GLY N . 52381 1 52 . 1 . 1 15 15 VAL H H 1 8.403 0.020 . 1 . . . . . 15 VAL H . 52381 1 53 . 1 . 1 15 15 VAL C C 13 173.538 0.2 . 1 . . . . . 15 VAL C . 52381 1 54 . 1 . 1 15 15 VAL CA C 13 57.132 0.2 . 1 . . . . . 15 VAL CA . 52381 1 55 . 1 . 1 15 15 VAL CB C 13 32.400 0.2 . 1 . . . . . 15 VAL CB . 52381 1 56 . 1 . 1 15 15 VAL N N 15 119.458 0.2 . 1 . . . . . 15 VAL N . 52381 1 57 . 1 . 1 16 16 ILE H H 1 8.800 0.020 . 1 . . . . . 16 ILE H . 52381 1 58 . 1 . 1 16 16 ILE C C 13 173.426 0.2 . 1 . . . . . 16 ILE C . 52381 1 59 . 1 . 1 16 16 ILE CA C 13 56.125 0.2 . 1 . . . . . 16 ILE CA . 52381 1 60 . 1 . 1 16 16 ILE CB C 13 31.394 0.2 . 1 . . . . . 16 ILE CB . 52381 1 61 . 1 . 1 16 16 ILE N N 15 126.916 0.2 . 1 . . . . . 16 ILE N . 52381 1 62 . 1 . 1 17 17 VAL H H 1 8.048 0.020 . 1 . . . . . 17 VAL H . 52381 1 63 . 1 . 1 17 17 VAL C C 13 172.943 0.2 . 1 . . . . . 17 VAL C . 52381 1 64 . 1 . 1 17 17 VAL CA C 13 58.305 0.2 . 1 . . . . . 17 VAL CA . 52381 1 65 . 1 . 1 17 17 VAL CB C 13 29.885 0.2 . 1 . . . . . 17 VAL CB . 52381 1 66 . 1 . 1 17 17 VAL N N 15 119.989 0.2 . 1 . . . . . 17 VAL N . 52381 1 67 . 1 . 1 18 18 ALA H H 1 7.504 0.020 . 1 . . . . . 18 ALA H . 52381 1 68 . 1 . 1 18 18 ALA C C 13 172.567 0.2 . 1 . . . . . 18 ALA C . 52381 1 69 . 1 . 1 18 18 ALA CA C 13 50.089 0.2 . 1 . . . . . 18 ALA CA . 52381 1 70 . 1 . 1 18 18 ALA CB C 13 18.567 0.2 . 1 . . . . . 18 ALA CB . 52381 1 71 . 1 . 1 18 18 ALA N N 15 122.277 0.2 . 1 . . . . . 18 ALA N . 52381 1 72 . 1 . 1 19 19 ILE H H 1 8.733 0.020 . 1 . . . . . 19 ILE H . 52381 1 73 . 1 . 1 19 19 ILE C C 13 171.733 0.2 . 1 . . . . . 19 ILE C . 52381 1 74 . 1 . 1 19 19 ILE CA C 13 59.395 0.2 . 1 . . . . . 19 ILE CA . 52381 1 75 . 1 . 1 19 19 ILE CB C 13 37.933 0.2 . 1 . . . . . 19 ILE CB . 52381 1 76 . 1 . 1 19 19 ILE N N 15 121.460 0.2 . 1 . . . . . 19 ILE N . 52381 1 77 . 1 . 1 20 20 LYS H H 1 8.289 0.020 . 1 . . . . . 20 LYS H . 52381 1 78 . 1 . 1 20 20 LYS C C 13 173.669 0.2 . 1 . . . . . 20 LYS C . 52381 1 79 . 1 . 1 20 20 LYS CA C 13 54.113 0.2 . 1 . . . . . 20 LYS CA . 52381 1 80 . 1 . 1 20 20 LYS CB C 13 31.226 0.2 . 1 . . . . . 20 LYS CB . 52381 1 81 . 1 . 1 20 20 LYS CG C 13 25.425 0.2 . 1 . . . . . 20 LYS CG . 52381 1 82 . 1 . 1 20 20 LYS CD C 13 28.660 0.2 . 1 . . . . . 20 LYS CD . 52381 1 83 . 1 . 1 20 20 LYS CE C 13 41.916 0.2 . 1 . . . . . 20 LYS CE . 52381 1 84 . 1 . 1 20 20 LYS N N 15 126.783 0.2 . 1 . . . . . 20 LYS N . 52381 1 85 . 1 . 1 21 21 VAL H H 1 6.891 0.020 . 1 . . . . . 21 VAL H . 52381 1 86 . 1 . 1 21 21 VAL C C 13 170.237 0.2 . 1 . . . . . 21 VAL C . 52381 1 87 . 1 . 1 21 21 VAL CA C 13 56.293 0.2 . 1 . . . . . 21 VAL CA . 52381 1 88 . 1 . 1 21 21 VAL CB C 13 31.562 0.2 . 1 . . . . . 21 VAL CB . 52381 1 89 . 1 . 1 21 21 VAL N N 15 109.846 0.2 . 1 . . . . . 21 VAL N . 52381 1 90 . 1 . 1 22 22 GLN H H 1 7.663 0.020 . 1 . . . . . 22 GLN H . 52381 1 91 . 1 . 1 22 22 GLN CA C 13 49.754 0.2 . 1 . . . . . 22 GLN CA . 52381 1 92 . 1 . 1 22 22 GLN CB C 13 27.789 0.2 . 1 . . . . . 22 GLN CB . 52381 1 93 . 1 . 1 22 22 GLN N N 15 117.205 0.2 . 1 . . . . . 22 GLN N . 52381 1 94 . 1 . 1 23 23 PRO C C 13 174.560 0.2 . 1 . . . . . 23 PRO C . 52381 1 95 . 1 . 1 23 23 PRO CA C 13 60.988 0.2 . 1 . . . . . 23 PRO CA . 52381 1 96 . 1 . 1 23 23 PRO CB C 13 28.208 0.2 . 1 . . . . . 23 PRO CB . 52381 1 97 . 1 . 1 23 23 PRO CG C 13 28.680 0.2 . 1 . . . . . 23 PRO CG . 52381 1 98 . 1 . 1 23 23 PRO CD C 13 50.435 0.2 . 1 . . . . . 23 PRO CD . 52381 1 99 . 1 . 1 23 23 PRO N N 15 121.154 0.2 . 1 . . . . . 23 PRO N . 52381 1 100 . 1 . 1 24 24 GLY H H 1 8.591 0.020 . 1 . . . . . 24 GLY H . 52381 1 101 . 1 . 1 24 24 GLY C C 13 170.281 0.2 . 1 . . . . . 24 GLY C . 52381 1 102 . 1 . 1 24 24 GLY CA C 13 42.041 0.2 . 1 . . . . . 24 GLY CA . 52381 1 103 . 1 . 1 24 24 GLY N N 15 112.450 0.2 . 1 . . . . . 24 GLY N . 52381 1 104 . 1 . 1 25 25 GLN H H 1 7.485 0.020 . 1 . . . . . 25 GLN H . 52381 1 105 . 1 . 1 25 25 GLN C C 13 173.168 0.2 . 1 . . . . . 25 GLN C . 52381 1 106 . 1 . 1 25 25 GLN CA C 13 53.449 0.2 . 1 . . . . . 25 GLN CA . 52381 1 107 . 1 . 1 25 25 GLN CB C 13 27.622 0.2 . 1 . . . . . 25 GLN CB . 52381 1 108 . 1 . 1 25 25 GLN CG C 13 32.959 0.2 . 1 . . . . . 25 GLN CG . 52381 1 109 . 1 . 1 25 25 GLN N N 15 121.397 0.2 . 1 . . . . . 25 GLN N . 52381 1 110 . 1 . 1 26 26 THR H H 1 8.655 0.020 . 1 . . . . . 26 THR H . 52381 1 111 . 1 . 1 26 26 THR C C 13 172.162 0.2 . 1 . . . . . 26 THR C . 52381 1 112 . 1 . 1 26 26 THR CA C 13 60.172 0.2 . 1 . . . . . 26 THR CA . 52381 1 113 . 1 . 1 26 26 THR CB C 13 66.521 0.2 . 1 . . . . . 26 THR CB . 52381 1 114 . 1 . 1 26 26 THR N N 15 121.354 0.2 . 1 . . . . . 26 THR N . 52381 1 115 . 1 . 1 27 27 VAL H H 1 9.072 0.020 . 1 . . . . . 27 VAL H . 52381 1 116 . 1 . 1 27 27 VAL C C 13 172.587 0.2 . 1 . . . . . 27 VAL C . 52381 1 117 . 1 . 1 27 27 VAL CA C 13 55.380 0.2 . 1 . . . . . 27 VAL CA . 52381 1 118 . 1 . 1 27 27 VAL CB C 13 32.149 0.2 . 1 . . . . . 27 VAL CB . 52381 1 119 . 1 . 1 27 27 VAL N N 15 119.007 0.2 . 1 . . . . . 27 VAL N . 52381 1 120 . 1 . 1 28 28 VAL H H 1 8.312 0.020 . 1 . . . . . 28 VAL H . 52381 1 121 . 1 . 1 28 28 VAL C C 13 172.815 0.2 . 1 . . . . . 28 VAL C . 52381 1 122 . 1 . 1 28 28 VAL CA C 13 55.455 0.2 . 1 . . . . . 28 VAL CA . 52381 1 123 . 1 . 1 28 28 VAL CB C 13 31.646 0.2 . 1 . . . . . 28 VAL CB . 52381 1 124 . 1 . 1 28 28 VAL N N 15 116.648 0.2 . 1 . . . . . 28 VAL N . 52381 1 125 . 1 . 1 29 29 ALA H H 1 8.453 0.020 . 1 . . . . . 29 ALA H . 52381 1 126 . 1 . 1 29 29 ALA C C 13 175.597 0.2 . 1 . . . . . 29 ALA C . 52381 1 127 . 1 . 1 29 29 ALA CA C 13 51.179 0.2 . 1 . . . . . 29 ALA CA . 52381 1 128 . 1 . 1 29 29 ALA CB C 13 14.879 0.2 . 1 . . . . . 29 ALA CB . 52381 1 129 . 1 . 1 29 29 ALA N N 15 122.699 0.2 . 1 . . . . . 29 ALA N . 52381 1 130 . 1 . 1 30 30 GLY H H 1 8.459 0.020 . 1 . . . . . 30 GLY H . 52381 1 131 . 1 . 1 30 30 GLY C C 13 171.590 0.2 . 1 . . . . . 30 GLY C . 52381 1 132 . 1 . 1 30 30 GLY CA C 13 42.040 0.2 . 1 . . . . . 30 GLY CA . 52381 1 133 . 1 . 1 30 30 GLY N N 15 110.917 0.2 . 1 . . . . . 30 GLY N . 52381 1 134 . 1 . 1 31 31 GLU H H 1 8.339 0.020 . 1 . . . . . 31 GLU H . 52381 1 135 . 1 . 1 31 31 GLU C C 13 173.554 0.2 . 1 . . . . . 31 GLU C . 52381 1 136 . 1 . 1 31 31 GLU CA C 13 54.365 0.2 . 1 . . . . . 31 GLU CA . 52381 1 137 . 1 . 1 31 31 GLU CB C 13 28.125 0.2 . 1 . . . . . 31 GLU CB . 52381 1 138 . 1 . 1 31 31 GLU CG C 13 35.856 0.2 . 1 . . . . . 31 GLU CG . 52381 1 139 . 1 . 1 31 31 GLU N N 15 123.845 0.2 . 1 . . . . . 31 GLU N . 52381 1 140 . 1 . 1 32 32 GLU H H 1 8.789 0.020 . 1 . . . . . 32 GLU H . 52381 1 141 . 1 . 1 32 32 GLU C C 13 171.825 0.2 . 1 . . . . . 32 GLU C . 52381 1 142 . 1 . 1 32 32 GLU CA C 13 54.784 0.2 . 1 . . . . . 32 GLU CA . 52381 1 143 . 1 . 1 32 32 GLU CB C 13 27.454 0.2 . 1 . . . . . 32 GLU CB . 52381 1 144 . 1 . 1 32 32 GLU CG C 13 36.002 0.2 . 1 . . . . . 32 GLU CG . 52381 1 145 . 1 . 1 32 32 GLU N N 15 126.595 0.2 . 1 . . . . . 32 GLU N . 52381 1 146 . 1 . 1 33 33 LEU H H 1 9.021 0.020 . 1 . . . . . 33 LEU H . 52381 1 147 . 1 . 1 33 33 LEU C C 13 173.679 0.2 . 1 . . . . . 33 LEU C . 52381 1 148 . 1 . 1 33 33 LEU CA C 13 52.698 0.2 . 1 . . . . . 33 LEU CA . 52381 1 149 . 1 . 1 33 33 LEU CB C 13 41.706 0.2 . 1 . . . . . 33 LEU CB . 52381 1 150 . 1 . 1 33 33 LEU CG C 13 26.722 0.2 . 1 . . . . . 33 LEU CG . 52381 1 151 . 1 . 1 33 33 LEU N N 15 122.764 0.2 . 1 . . . . . 33 LEU N . 52381 1 152 . 1 . 1 34 34 LEU H H 1 7.527 0.020 . 1 . . . . . 34 LEU H . 52381 1 153 . 1 . 1 34 34 LEU C C 13 171.106 0.2 . 1 . . . . . 34 LEU C . 52381 1 154 . 1 . 1 34 34 LEU CA C 13 51.682 0.2 . 1 . . . . . 34 LEU CA . 52381 1 155 . 1 . 1 34 34 LEU CB C 13 40.616 0.2 . 1 . . . . . 34 LEU CB . 52381 1 156 . 1 . 1 34 34 LEU CG C 13 27.202 0.2 . 1 . . . . . 34 LEU CG . 52381 1 157 . 1 . 1 34 34 LEU N N 15 113.372 0.2 . 1 . . . . . 34 LEU N . 52381 1 158 . 1 . 1 35 35 THR H H 1 8.517 0.020 . 1 . . . . . 35 THR H . 52381 1 159 . 1 . 1 35 35 THR C C 13 169.054 0.2 . 1 . . . . . 35 THR C . 52381 1 160 . 1 . 1 35 35 THR CA C 13 59.479 0.2 . 1 . . . . . 35 THR CA . 52381 1 161 . 1 . 1 35 35 THR CB C 13 67.359 0.2 . 1 . . . . . 35 THR CB . 52381 1 162 . 1 . 1 35 35 THR N N 15 114.658 0.2 . 1 . . . . . 35 THR N . 52381 1 163 . 1 . 1 36 36 LEU H H 1 8.921 0.020 . 1 . . . . . 36 LEU H . 52381 1 164 . 1 . 1 36 36 LEU C C 13 172.266 0.2 . 1 . . . . . 36 LEU C . 52381 1 165 . 1 . 1 36 36 LEU CA C 13 50.089 0.2 . 1 . . . . . 36 LEU CA . 52381 1 166 . 1 . 1 36 36 LEU CB C 13 44.556 0.2 . 1 . . . . . 36 LEU CB . 52381 1 167 . 1 . 1 36 36 LEU CG C 13 26.806 0.2 . 1 . . . . . 36 LEU CG . 52381 1 168 . 1 . 1 36 36 LEU N N 15 130.612 0.2 . 1 . . . . . 36 LEU N . 52381 1 169 . 1 . 1 37 37 GLU H H 1 10.005 0.020 . 1 . . . . . 37 GLU H . 52381 1 170 . 1 . 1 37 37 GLU C C 13 172.389 0.2 . 1 . . . . . 37 GLU C . 52381 1 171 . 1 . 1 37 37 GLU CA C 13 52.521 0.2 . 1 . . . . . 37 GLU CA . 52381 1 172 . 1 . 1 37 37 GLU CB C 13 29.969 0.2 . 1 . . . . . 37 GLU CB . 52381 1 173 . 1 . 1 37 37 GLU CG C 13 36.869 0.2 . 1 . . . . . 37 GLU CG . 52381 1 174 . 1 . 1 37 37 GLU N N 15 129.893 0.2 . 1 . . . . . 37 GLU N . 52381 1 175 . 1 . 1 38 38 ALA H H 1 8.755 0.020 . 1 . . . . . 38 ALA H . 52381 1 176 . 1 . 1 38 38 ALA CA C 13 49.121 0.2 . 1 . . . . . 38 ALA CA . 52381 1 177 . 1 . 1 38 38 ALA CB C 13 19.322 0.2 . 1 . . . . . 38 ALA CB . 52381 1 178 . 1 . 1 38 38 ALA N N 15 131.192 0.2 . 1 . . . . . 38 ALA N . 52381 1 179 . 1 . 1 39 39 MET C C 13 172.505 0.2 . 1 . . . . . 39 MET C . 52381 1 180 . 1 . 1 39 39 MET CA C 13 53.443 0.2 . 1 . . . . . 39 MET CA . 52381 1 181 . 1 . 1 39 39 MET CB C 13 26.280 0.2 . 1 . . . . . 39 MET CB . 52381 1 182 . 1 . 1 39 39 MET CG C 13 32.475 0.2 . 1 . . . . . 39 MET CG . 52381 1 183 . 1 . 1 40 40 LYS H H 1 8.633 0.020 . 1 . . . . . 40 LYS H . 52381 1 184 . 1 . 1 40 40 LYS C C 13 172.598 0.2 . 1 . . . . . 40 LYS C . 52381 1 185 . 1 . 1 40 40 LYS CA C 13 54.616 0.2 . 1 . . . . . 40 LYS CA . 52381 1 186 . 1 . 1 40 40 LYS CB C 13 26.951 0.2 . 1 . . . . . 40 LYS CB . 52381 1 187 . 1 . 1 40 40 LYS CG C 13 25.338 0.2 . 1 . . . . . 40 LYS CG . 52381 1 188 . 1 . 1 40 40 LYS CD C 13 27.197 0.2 . 1 . . . . . 40 LYS CD . 52381 1 189 . 1 . 1 40 40 LYS CE C 13 42.148 0.2 . 1 . . . . . 40 LYS CE . 52381 1 190 . 1 . 1 40 40 LYS N N 15 109.026 0.2 . 1 . . . . . 40 LYS N . 52381 1 191 . 1 . 1 41 41 MET H H 1 7.820 0.020 . 1 . . . . . 41 MET H . 52381 1 192 . 1 . 1 41 41 MET C C 13 171.866 0.2 . 1 . . . . . 41 MET C . 52381 1 193 . 1 . 1 41 41 MET CA C 13 51.263 0.2 . 1 . . . . . 41 MET CA . 52381 1 194 . 1 . 1 41 41 MET CB C 13 31.981 0.2 . 1 . . . . . 41 MET CB . 52381 1 195 . 1 . 1 41 41 MET CG C 13 31.650 0.2 . 1 . . . . . 41 MET CG . 52381 1 196 . 1 . 1 41 41 MET CE C 13 20.981 0.2 . 1 . . . . . 41 MET CE . 52381 1 197 . 1 . 1 41 41 MET N N 15 119.066 0.2 . 1 . . . . . 41 MET N . 52381 1 198 . 1 . 1 42 42 ARG H H 1 8.524 0.020 . 1 . . . . . 42 ARG H . 52381 1 199 . 1 . 1 42 42 ARG C C 13 172.299 0.2 . 1 . . . . . 42 ARG C . 52381 1 200 . 1 . 1 42 42 ARG CA C 13 53.191 0.2 . 1 . . . . . 42 ARG CA . 52381 1 201 . 1 . 1 42 42 ARG CB C 13 27.873 0.2 . 1 . . . . . 42 ARG CB . 52381 1 202 . 1 . 1 42 42 ARG CG C 13 29.153 0.2 . 1 . . . . . 42 ARG CG . 52381 1 203 . 1 . 1 42 42 ARG CD C 13 43.569 0.2 . 1 . . . . . 42 ARG CD . 52381 1 204 . 1 . 1 42 42 ARG N N 15 121.822 0.2 . 1 . . . . . 42 ARG N . 52381 1 205 . 1 . 1 43 43 ASN H H 1 8.896 0.020 . 1 . . . . . 43 ASN H . 52381 1 206 . 1 . 1 43 43 ASN C C 13 170.754 0.2 . 1 . . . . . 43 ASN C . 52381 1 207 . 1 . 1 43 43 ASN CA C 13 49.670 0.2 . 1 . . . . . 43 ASN CA . 52381 1 208 . 1 . 1 43 43 ASN CB C 13 38.269 0.2 . 1 . . . . . 43 ASN CB . 52381 1 209 . 1 . 1 43 43 ASN N N 15 122.570 0.2 . 1 . . . . . 43 ASN N . 52381 1 210 . 1 . 1 44 44 LYS H H 1 8.853 0.020 . 1 . . . . . 44 LYS H . 52381 1 211 . 1 . 1 44 44 LYS C C 13 172.289 0.2 . 1 . . . . . 44 LYS C . 52381 1 212 . 1 . 1 44 44 LYS CA C 13 53.778 0.2 . 1 . . . . . 44 LYS CA . 52381 1 213 . 1 . 1 44 44 LYS CB C 13 31.226 0.2 . 1 . . . . . 44 LYS CB . 52381 1 214 . 1 . 1 44 44 LYS CG C 13 25.307 0.2 . 1 . . . . . 44 LYS CG . 52381 1 215 . 1 . 1 44 44 LYS CD C 13 29.541 0.2 . 1 . . . . . 44 LYS CD . 52381 1 216 . 1 . 1 44 44 LYS N N 15 125.082 0.2 . 1 . . . . . 44 LYS N . 52381 1 217 . 1 . 1 45 45 ILE H H 1 8.406 0.020 . 1 . . . . . 45 ILE H . 52381 1 218 . 1 . 1 45 45 ILE C C 13 172.295 0.2 . 1 . . . . . 45 ILE C . 52381 1 219 . 1 . 1 45 45 ILE CA C 13 56.461 0.2 . 1 . . . . . 45 ILE CA . 52381 1 220 . 1 . 1 45 45 ILE CB C 13 34.496 0.2 . 1 . . . . . 45 ILE CB . 52381 1 221 . 1 . 1 45 45 ILE N N 15 123.261 0.2 . 1 . . . . . 45 ILE N . 52381 1 222 . 1 . 1 46 46 HIS H H 1 8.610 0.020 . 1 . . . . . 46 HIS H . 52381 1 223 . 1 . 1 46 46 HIS C C 13 172.348 0.2 . 1 . . . . . 46 HIS C . 52381 1 224 . 1 . 1 46 46 HIS CA C 13 52.304 0.2 . 1 . . . . . 46 HIS CA . 52381 1 225 . 1 . 1 46 46 HIS CB C 13 29.634 0.2 . 1 . . . . . 46 HIS CB . 52381 1 226 . 1 . 1 46 46 HIS N N 15 126.225 0.2 . 1 . . . . . 46 HIS N . 52381 1 227 . 1 . 1 47 47 ALA H H 1 8.715 0.020 . 1 . . . . . 47 ALA H . 52381 1 228 . 1 . 1 47 47 ALA CA C 13 49.586 0.2 . 1 . . . . . 47 ALA CA . 52381 1 229 . 1 . 1 47 47 ALA CB C 13 15.717 0.2 . 1 . . . . . 47 ALA CB . 52381 1 230 . 1 . 1 47 47 ALA N N 15 122.400 0.2 . 1 . . . . . 47 ALA N . 52381 1 231 . 1 . 1 48 48 GLN C C 13 171.478 0.2 . 1 . . . . . 48 GLN C . 52381 1 232 . 1 . 1 48 48 GLN CA C 13 52.948 0.2 . 1 . . . . . 48 GLN CA . 52381 1 233 . 1 . 1 48 48 GLN CB C 13 26.196 0.2 . 1 . . . . . 48 GLN CB . 52381 1 234 . 1 . 1 48 48 GLN CG C 13 33.932 0.2 . 1 . . . . . 48 GLN CG . 52381 1 235 . 1 . 1 49 49 ALA H H 1 7.619 0.020 . 1 . . . . . 49 ALA H . 52381 1 236 . 1 . 1 49 49 ALA C C 13 171.448 0.2 . 1 . . . . . 49 ALA C . 52381 1 237 . 1 . 1 49 49 ALA CA C 13 47.619 0.2 . 1 . . . . . 49 ALA CA . 52381 1 238 . 1 . 1 49 49 ALA CB C 13 19.322 0.2 . 1 . . . . . 49 ALA CB . 52381 1 239 . 1 . 1 49 49 ALA N N 15 121.025 0.2 . 1 . . . . . 49 ALA N . 52381 1 240 . 1 . 1 50 50 ASP H H 1 8.180 0.020 . 1 . . . . . 50 ASP H . 52381 1 241 . 1 . 1 50 50 ASP C C 13 174.229 0.2 . 1 . . . . . 50 ASP C . 52381 1 242 . 1 . 1 50 50 ASP CA C 13 50.874 0.2 . 1 . . . . . 50 ASP CA . 52381 1 243 . 1 . 1 50 50 ASP CB C 13 37.514 0.2 . 1 . . . . . 50 ASP CB . 52381 1 244 . 1 . 1 50 50 ASP N N 15 118.612 0.2 . 1 . . . . . 50 ASP N . 52381 1 245 . 1 . 1 51 51 GLY H H 1 8.279 0.020 . 1 . . . . . 51 GLY H . 52381 1 246 . 1 . 1 51 51 GLY C C 13 167.246 0.2 . 1 . . . . . 51 GLY C . 52381 1 247 . 1 . 1 51 51 GLY CA C 13 43.299 0.2 . 1 . . . . . 51 GLY CA . 52381 1 248 . 1 . 1 51 51 GLY N N 15 107.579 0.2 . 1 . . . . . 51 GLY N . 52381 1 249 . 1 . 1 52 52 LYS H H 1 8.606 0.020 . 1 . . . . . 52 LYS H . 52381 1 250 . 1 . 1 52 52 LYS C C 13 173.117 0.2 . 1 . . . . . 52 LYS C . 52381 1 251 . 1 . 1 52 52 LYS CA C 13 51.553 0.2 . 1 . . . . . 52 LYS CA . 52381 1 252 . 1 . 1 52 52 LYS CB C 13 32.232 0.2 . 1 . . . . . 52 LYS CB . 52381 1 253 . 1 . 1 52 52 LYS CG C 13 24.865 0.2 . 1 . . . . . 52 LYS CG . 52381 1 254 . 1 . 1 52 52 LYS CD C 13 29.636 0.2 . 1 . . . . . 52 LYS CD . 52381 1 255 . 1 . 1 52 52 LYS N N 15 121.356 0.2 . 1 . . . . . 52 LYS N . 52381 1 256 . 1 . 1 53 53 VAL H H 1 8.839 0.020 . 1 . . . . . 53 VAL H . 52381 1 257 . 1 . 1 53 53 VAL C C 13 172.414 0.2 . 1 . . . . . 53 VAL C . 52381 1 258 . 1 . 1 53 53 VAL CA C 13 62.162 0.2 . 1 . . . . . 53 VAL CA . 52381 1 259 . 1 . 1 53 53 VAL CB C 13 28.628 0.2 . 1 . . . . . 53 VAL CB . 52381 1 260 . 1 . 1 53 53 VAL N N 15 125.409 0.2 . 1 . . . . . 53 VAL N . 52381 1 261 . 1 . 1 54 54 LYS H H 1 9.313 0.020 . 1 . . . . . 54 LYS H . 52381 1 262 . 1 . 1 54 54 LYS C C 13 173.028 0.2 . 1 . . . . . 54 LYS C . 52381 1 263 . 1 . 1 54 54 LYS CA C 13 54.616 0.2 . 1 . . . . . 54 LYS CA . 52381 1 264 . 1 . 1 54 54 LYS CB C 13 31.646 0.2 . 1 . . . . . 54 LYS CB . 52381 1 265 . 1 . 1 54 54 LYS CG C 13 24.788 0.2 . 1 . . . . . 54 LYS CG . 52381 1 266 . 1 . 1 54 54 LYS CD C 13 29.910 0.2 . 1 . . . . . 54 LYS CD . 52381 1 267 . 1 . 1 54 54 LYS CE C 13 41.876 0.2 . 1 . . . . . 54 LYS CE . 52381 1 268 . 1 . 1 54 54 LYS N N 15 133.046 0.2 . 1 . . . . . 54 LYS N . 52381 1 269 . 1 . 1 55 55 GLU H H 1 7.773 0.020 . 1 . . . . . 55 GLU H . 52381 1 270 . 1 . 1 55 55 GLU C C 13 171.103 0.2 . 1 . . . . . 55 GLU C . 52381 1 271 . 1 . 1 55 55 GLU CA C 13 52.626 0.2 . 1 . . . . . 55 GLU CA . 52381 1 272 . 1 . 1 55 55 GLU CB C 13 31.562 0.2 . 1 . . . . . 55 GLU CB . 52381 1 273 . 1 . 1 55 55 GLU CG C 13 36.188 0.2 . 1 . . . . . 55 GLU CG . 52381 1 274 . 1 . 1 55 55 GLU N N 15 114.924 0.2 . 1 . . . . . 55 GLU N . 52381 1 275 . 1 . 1 56 56 ILE H H 1 9.109 0.020 . 1 . . . . . 56 ILE H . 52381 1 276 . 1 . 1 56 56 ILE C C 13 172.956 0.2 . 1 . . . . . 56 ILE C . 52381 1 277 . 1 . 1 56 56 ILE CA C 13 58.641 0.2 . 1 . . . . . 56 ILE CA . 52381 1 278 . 1 . 1 56 56 ILE CB C 13 34.999 0.2 . 1 . . . . . 56 ILE CB . 52381 1 279 . 1 . 1 56 56 ILE N N 15 126.263 0.2 . 1 . . . . . 56 ILE N . 52381 1 280 . 1 . 1 57 57 LYS H H 1 8.142 0.020 . 1 . . . . . 57 LYS H . 52381 1 281 . 1 . 1 57 57 LYS C C 13 172.648 0.2 . 1 . . . . . 57 LYS C . 52381 1 282 . 1 . 1 57 57 LYS CA C 13 53.694 0.2 . 1 . . . . . 57 LYS CA . 52381 1 283 . 1 . 1 57 57 LYS CB C 13 28.711 0.2 . 1 . . . . . 57 LYS CB . 52381 1 284 . 1 . 1 57 57 LYS CG C 13 24.857 0.2 . 1 . . . . . 57 LYS CG . 52381 1 285 . 1 . 1 57 57 LYS CD C 13 27.629 0.2 . 1 . . . . . 57 LYS CD . 52381 1 286 . 1 . 1 57 57 LYS CE C 13 41.691 0.2 . 1 . . . . . 57 LYS CE . 52381 1 287 . 1 . 1 57 57 LYS N N 15 124.364 0.2 . 1 . . . . . 57 LYS N . 52381 1 288 . 1 . 1 58 58 VAL H H 1 6.708 0.020 . 1 . . . . . 58 VAL H . 52381 1 289 . 1 . 1 58 58 VAL C C 13 170.707 0.2 . 1 . . . . . 58 VAL C . 52381 1 290 . 1 . 1 58 58 VAL CA C 13 55.455 0.2 . 1 . . . . . 58 VAL CA . 52381 1 291 . 1 . 1 58 58 VAL CB C 13 31.646 0.2 . 1 . . . . . 58 VAL CB . 52381 1 292 . 1 . 1 58 58 VAL N N 15 107.330 0.2 . 1 . . . . . 58 VAL N . 52381 1 293 . 1 . 1 59 59 THR H H 1 6.996 0.020 . 1 . . . . . 59 THR H . 52381 1 294 . 1 . 1 59 59 THR C C 13 171.053 0.2 . 1 . . . . . 59 THR C . 52381 1 295 . 1 . 1 59 59 THR CA C 13 56.209 0.2 . 1 . . . . . 59 THR CA . 52381 1 296 . 1 . 1 59 59 THR CB C 13 68.701 0.2 . 1 . . . . . 59 THR CB . 52381 1 297 . 1 . 1 59 59 THR N N 15 109.813 0.2 . 1 . . . . . 59 THR N . 52381 1 298 . 1 . 1 60 60 LEU H H 1 8.308 0.020 . 1 . . . . . 60 LEU H . 52381 1 299 . 1 . 1 60 60 LEU C C 13 175.285 0.2 . 1 . . . . . 60 LEU C . 52381 1 300 . 1 . 1 60 60 LEU CA C 13 54.200 0.2 . 1 . . . . . 60 LEU CA . 52381 1 301 . 1 . 1 60 60 LEU CB C 13 38.520 0.2 . 1 . . . . . 60 LEU CB . 52381 1 302 . 1 . 1 60 60 LEU CG C 13 26.868 0.2 . 1 . . . . . 60 LEU CG . 52381 1 303 . 1 . 1 60 60 LEU N N 15 121.567 0.2 . 1 . . . . . 60 LEU N . 52381 1 304 . 1 . 1 61 61 GLY H H 1 8.825 0.020 . 1 . . . . . 61 GLY H . 52381 1 305 . 1 . 1 61 61 GLY C C 13 170.975 0.2 . 1 . . . . . 61 GLY C . 52381 1 306 . 1 . 1 61 61 GLY CA C 13 41.968 0.2 . 1 . . . . . 61 GLY CA . 52381 1 307 . 1 . 1 61 61 GLY N N 15 114.509 0.2 . 1 . . . . . 61 GLY N . 52381 1 308 . 1 . 1 62 62 ALA H H 1 7.771 0.020 . 1 . . . . . 62 ALA H . 52381 1 309 . 1 . 1 62 62 ALA C C 13 174.236 0.2 . 1 . . . . . 62 ALA C . 52381 1 310 . 1 . 1 62 62 ALA CA C 13 49.670 0.2 . 1 . . . . . 62 ALA CA . 52381 1 311 . 1 . 1 62 62 ALA CB C 13 16.304 0.2 . 1 . . . . . 62 ALA CB . 52381 1 312 . 1 . 1 62 62 ALA N N 15 123.150 0.2 . 1 . . . . . 62 ALA N . 52381 1 313 . 1 . 1 63 63 THR H H 1 8.300 0.020 . 1 . . . . . 63 THR H . 52381 1 314 . 1 . 1 63 63 THR C C 13 171.436 0.2 . 1 . . . . . 63 THR C . 52381 1 315 . 1 . 1 63 63 THR CA C 13 59.207 0.2 . 1 . . . . . 63 THR CA . 52381 1 316 . 1 . 1 63 63 THR CB C 13 66.605 0.2 . 1 . . . . . 63 THR CB . 52381 1 317 . 1 . 1 63 63 THR N N 15 116.229 0.2 . 1 . . . . . 63 THR N . 52381 1 318 . 1 . 1 64 64 VAL H H 1 9.058 0.020 . 1 . . . . . 64 VAL H . 52381 1 319 . 1 . 1 64 64 VAL C C 13 172.346 0.2 . 1 . . . . . 64 VAL C . 52381 1 320 . 1 . 1 64 64 VAL CA C 13 55.371 0.2 . 1 . . . . . 64 VAL CA . 52381 1 321 . 1 . 1 64 64 VAL CB C 13 32.484 0.2 . 1 . . . . . 64 VAL CB . 52381 1 322 . 1 . 1 64 64 VAL N N 15 119.564 0.2 . 1 . . . . . 64 VAL N . 52381 1 323 . 1 . 1 65 65 GLU H H 1 8.708 0.020 . 1 . . . . . 65 GLU H . 52381 1 324 . 1 . 1 65 65 GLU C C 13 173.525 0.2 . 1 . . . . . 65 GLU C . 52381 1 325 . 1 . 1 65 65 GLU CA C 13 51.347 0.2 . 1 . . . . . 65 GLU CA . 52381 1 326 . 1 . 1 65 65 GLU CB C 13 28.795 0.2 . 1 . . . . . 65 GLU CB . 52381 1 327 . 1 . 1 65 65 GLU CG C 13 36.402 0.2 . 1 . . . . . 65 GLU CG . 52381 1 328 . 1 . 1 65 65 GLU N N 15 121.917 0.2 . 1 . . . . . 65 GLU N . 52381 1 329 . 1 . 1 66 66 ASP H H 1 8.477 0.020 . 1 . . . . . 66 ASP H . 52381 1 330 . 1 . 1 66 66 ASP C C 13 174.017 0.2 . 1 . . . . . 66 ASP C . 52381 1 331 . 1 . 1 66 66 ASP CA C 13 53.413 0.2 . 1 . . . . . 66 ASP CA . 52381 1 332 . 1 . 1 66 66 ASP CB C 13 38.939 0.2 . 1 . . . . . 66 ASP CB . 52381 1 333 . 1 . 1 66 66 ASP N N 15 118.264 0.2 . 1 . . . . . 66 ASP N . 52381 1 334 . 1 . 1 67 67 SER H H 1 8.227 0.020 . 1 . . . . . 67 SER H . 52381 1 335 . 1 . 1 67 67 SER C C 13 168.812 0.2 . 1 . . . . . 67 SER C . 52381 1 336 . 1 . 1 67 67 SER CA C 13 57.919 0.2 . 1 . . . . . 67 SER CA . 52381 1 337 . 1 . 1 67 67 SER CB C 13 58.976 0.2 . 1 . . . . . 67 SER CB . 52381 1 338 . 1 . 1 67 67 SER N N 15 116.252 0.2 . 1 . . . . . 67 SER N . 52381 1 339 . 1 . 1 68 68 GLU H H 1 7.406 0.020 . 1 . . . . . 68 GLU H . 52381 1 340 . 1 . 1 68 68 GLU C C 13 173.812 0.2 . 1 . . . . . 68 GLU C . 52381 1 341 . 1 . 1 68 68 GLU CA C 13 53.443 0.2 . 1 . . . . . 68 GLU CA . 52381 1 342 . 1 . 1 68 68 GLU CB C 13 28.292 0.2 . 1 . . . . . 68 GLU CB . 52381 1 343 . 1 . 1 68 68 GLU CG C 13 35.856 0.2 . 1 . . . . . 68 GLU CG . 52381 1 344 . 1 . 1 68 68 GLU N N 15 120.989 0.2 . 1 . . . . . 68 GLU N . 52381 1 345 . 1 . 1 69 69 VAL H H 1 8.532 0.020 . 1 . . . . . 69 VAL H . 52381 1 346 . 1 . 1 69 69 VAL C C 13 172.279 0.2 . 1 . . . . . 69 VAL C . 52381 1 347 . 1 . 1 69 69 VAL CA C 13 61.603 0.2 . 1 . . . . . 69 VAL CA . 52381 1 348 . 1 . 1 69 69 VAL CB C 13 28.125 0.2 . 1 . . . . . 69 VAL CB . 52381 1 349 . 1 . 1 69 69 VAL N N 15 124.873 0.2 . 1 . . . . . 69 VAL N . 52381 1 350 . 1 . 1 70 70 LEU H H 1 9.001 0.020 . 1 . . . . . 70 LEU H . 52381 1 351 . 1 . 1 70 70 LEU C C 13 174.182 0.2 . 1 . . . . . 70 LEU C . 52381 1 352 . 1 . 1 70 70 LEU CA C 13 52.662 0.2 . 1 . . . . . 70 LEU CA . 52381 1 353 . 1 . 1 70 70 LEU CB C 13 41.203 0.2 . 1 . . . . . 70 LEU CB . 52381 1 354 . 1 . 1 70 70 LEU CG C 13 26.435 0.2 . 1 . . . . . 70 LEU CG . 52381 1 355 . 1 . 1 70 70 LEU N N 15 124.576 0.2 . 1 . . . . . 70 LEU N . 52381 1 356 . 1 . 1 71 71 VAL H H 1 7.176 0.020 . 1 . . . . . 71 VAL H . 52381 1 357 . 1 . 1 71 71 VAL C C 13 170.220 0.2 . 1 . . . . . 71 VAL C . 52381 1 358 . 1 . 1 71 71 VAL CA C 13 57.240 0.2 . 1 . . . . . 71 VAL CA . 52381 1 359 . 1 . 1 71 71 VAL CB C 13 34.580 0.2 . 1 . . . . . 71 VAL CB . 52381 1 360 . 1 . 1 71 71 VAL N N 15 115.188 0.2 . 1 . . . . . 71 VAL N . 52381 1 361 . 1 . 1 72 72 GLU H H 1 8.803 0.020 . 1 . . . . . 72 GLU H . 52381 1 362 . 1 . 1 72 72 GLU C C 13 172.746 0.2 . 1 . . . . . 72 GLU C . 52381 1 363 . 1 . 1 72 72 GLU CA C 13 51.766 0.2 . 1 . . . . . 72 GLU CA . 52381 1 364 . 1 . 1 72 72 GLU CB C 13 29.801 0.2 . 1 . . . . . 72 GLU CB . 52381 1 365 . 1 . 1 72 72 GLU CG C 13 36.585 0.2 . 1 . . . . . 72 GLU CG . 52381 1 366 . 1 . 1 72 72 GLU N N 15 124.675 0.2 . 1 . . . . . 72 GLU N . 52381 1 367 . 1 . 1 73 73 LEU H H 1 9.196 0.020 . 1 . . . . . 73 LEU H . 52381 1 368 . 1 . 1 73 73 LEU C C 13 172.253 0.2 . 1 . . . . . 73 LEU C . 52381 1 369 . 1 . 1 73 73 LEU CA C 13 51.179 0.2 . 1 . . . . . 73 LEU CA . 52381 1 370 . 1 . 1 73 73 LEU CB C 13 40.281 0.2 . 1 . . . . . 73 LEU CB . 52381 1 371 . 1 . 1 73 73 LEU CG C 13 27.894 0.2 . 1 . . . . . 73 LEU CG . 52381 1 372 . 1 . 1 73 73 LEU N N 15 126.530 0.2 . 1 . . . . . 73 LEU N . 52381 1 373 . 1 . 1 74 74 GLU H H 1 8.749 0.020 . 1 . . . . . 74 GLU H . 52381 1 374 . 1 . 1 74 74 GLU CA C 13 55.559 0.2 . 1 . . . . . 74 GLU CA . 52381 1 375 . 1 . 1 74 74 GLU CB C 13 28.628 0.2 . 1 . . . . . 74 GLU CB . 52381 1 376 . 1 . 1 74 74 GLU N N 15 124.032 0.2 . 1 . . . . . 74 GLU N . 52381 1 stop_ save_