data_52068 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52068 _Entry.Title ; Chemical shift assignment of the ClpL-N-terminal domain from Listeria monocytogenes ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-08-04 _Entry.Accession_date 2023-08-04 _Entry.Last_release_date 2023-08-04 _Entry.Original_release_date 2023-08-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Janosch Hennig . . . 0000-0001-5214-7002 52068 2 Nele Hollmann . . . . 52068 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52068 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 214 52068 '15N chemical shifts' 55 52068 '1H chemical shifts' 355 52068 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 . . 2024-04-10 2023-08-04 update BMRB 'update entry citation' 52068 1 . . 2024-04-05 2023-08-04 original author 'original release' 52068 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52068 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38598269 _Citation.DOI 10.7554/eLife.92746.2 _Citation.Full_citation . _Citation.Title ; The Listeria monocytogenes persistence factor ClpL is a potent stand-alone disaggregase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev eLife _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 92746 _Citation.Page_last 92746 _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 Valentin Bohl . . . . 52068 1 2 Nele Hollmann . M. . . 52068 1 3 Tobias Melzer . . . . 52068 1 4 Panagiotis Katikaridis . . . . 52068 1 5 Lena Meins . . . . 52068 1 6 Bernd Simon . . . . 52068 1 7 Dirk Fleming . . . . 52068 1 8 Irmgard Sinning . . . . 52068 1 9 Janosch Hennig . . . . 52068 1 10 Axel Mogk . . . . 52068 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ATPase associated with diverse cellular activities (AAA), protein aggregation, molecular chaperone, heat resistance' 52068 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52068 _Assembly.ID 1 _Assembly.Name ClpL-NTD _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 yes _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 ClpL-NTD 1 $entity_1 . . yes native yes no . . . 52068 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52068 _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 ; MANFYGNDPFFNNDMDDVFN QLFRRMDNQNSERARYLVNG QSLTPDEFTQYRATGKLPQN NLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 69 _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_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 . 52068 1 2 . ALA . 52068 1 3 . ASN . 52068 1 4 . PHE . 52068 1 5 . TYR . 52068 1 6 . GLY . 52068 1 7 . ASN . 52068 1 8 . ASP . 52068 1 9 . PRO . 52068 1 10 . PHE . 52068 1 11 . PHE . 52068 1 12 . ASN . 52068 1 13 . ASN . 52068 1 14 . ASP . 52068 1 15 . MET . 52068 1 16 . ASP . 52068 1 17 . ASP . 52068 1 18 . VAL . 52068 1 19 . PHE . 52068 1 20 . ASN . 52068 1 21 . GLN . 52068 1 22 . LEU . 52068 1 23 . PHE . 52068 1 24 . ARG . 52068 1 25 . ARG . 52068 1 26 . MET . 52068 1 27 . ASP . 52068 1 28 . ASN . 52068 1 29 . GLN . 52068 1 30 . ASN . 52068 1 31 . SER . 52068 1 32 . GLU . 52068 1 33 . ARG . 52068 1 34 . ALA . 52068 1 35 . ARG . 52068 1 36 . TYR . 52068 1 37 . LEU . 52068 1 38 . VAL . 52068 1 39 . ASN . 52068 1 40 . GLY . 52068 1 41 . GLN . 52068 1 42 . SER . 52068 1 43 . LEU . 52068 1 44 . THR . 52068 1 45 . PRO . 52068 1 46 . ASP . 52068 1 47 . GLU . 52068 1 48 . PHE . 52068 1 49 . THR . 52068 1 50 . GLN . 52068 1 51 . TYR . 52068 1 52 . ARG . 52068 1 53 . ALA . 52068 1 54 . THR . 52068 1 55 . GLY . 52068 1 56 . LYS . 52068 1 57 . LEU . 52068 1 58 . PRO . 52068 1 59 . GLN . 52068 1 60 . ASN . 52068 1 61 . ASN . 52068 1 62 . LEU . 52068 1 63 . GLU . 52068 1 64 . HIS . 52068 1 65 . HIS . 52068 1 66 . HIS . 52068 1 67 . HIS . 52068 1 68 . HIS . 52068 1 69 . HIS . 52068 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 52068 1 . ALA 2 2 52068 1 . ASN 3 3 52068 1 . PHE 4 4 52068 1 . TYR 5 5 52068 1 . GLY 6 6 52068 1 . ASN 7 7 52068 1 . ASP 8 8 52068 1 . PRO 9 9 52068 1 . PHE 10 10 52068 1 . PHE 11 11 52068 1 . ASN 12 12 52068 1 . ASN 13 13 52068 1 . ASP 14 14 52068 1 . MET 15 15 52068 1 . ASP 16 16 52068 1 . ASP 17 17 52068 1 . VAL 18 18 52068 1 . PHE 19 19 52068 1 . ASN 20 20 52068 1 . GLN 21 21 52068 1 . LEU 22 22 52068 1 . PHE 23 23 52068 1 . ARG 24 24 52068 1 . ARG 25 25 52068 1 . MET 26 26 52068 1 . ASP 27 27 52068 1 . ASN 28 28 52068 1 . GLN 29 29 52068 1 . ASN 30 30 52068 1 . SER 31 31 52068 1 . GLU 32 32 52068 1 . ARG 33 33 52068 1 . ALA 34 34 52068 1 . ARG 35 35 52068 1 . TYR 36 36 52068 1 . LEU 37 37 52068 1 . VAL 38 38 52068 1 . ASN 39 39 52068 1 . GLY 40 40 52068 1 . GLN 41 41 52068 1 . SER 42 42 52068 1 . LEU 43 43 52068 1 . THR 44 44 52068 1 . PRO 45 45 52068 1 . ASP 46 46 52068 1 . GLU 47 47 52068 1 . PHE 48 48 52068 1 . THR 49 49 52068 1 . GLN 50 50 52068 1 . TYR 51 51 52068 1 . ARG 52 52 52068 1 . ALA 53 53 52068 1 . THR 54 54 52068 1 . GLY 55 55 52068 1 . LYS 56 56 52068 1 . LEU 57 57 52068 1 . PRO 58 58 52068 1 . GLN 59 59 52068 1 . ASN 60 60 52068 1 . ASN 61 61 52068 1 . LEU 62 62 52068 1 . GLU 63 63 52068 1 . HIS 64 64 52068 1 . HIS 65 65 52068 1 . HIS 66 66 52068 1 . HIS 67 67 52068 1 . HIS 68 68 52068 1 . HIS 69 69 52068 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 52068 _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 . 1639 organism . 'Listeria monocytogenes' 'Listeria monocytogenes' . . Bacteria . Listeria monocytogenes . . . . . . . . . . . . . 52068 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 52068 _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 . . plasmid . . pET24a . . . 52068 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52068 _Sample.ID 1 _Sample.Name ClpL-NTD _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 ClpL-NTD '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 410 200 620 uM . . . . 52068 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 52068 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52068 1 4 dithiothreitol 'natural abundance' . . . . . . 2 . . mM . . . . 52068 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 52068 _Sample_condition_list.ID 1 _Sample_condition_list.Name ClpL-NTD _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' 50 . mM 52068 1 pH 6.5 . pH 52068 1 pressure 1 . atm 52068 1 temperature 298 . K 52068 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52068 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52068 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52068 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 52068 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance III 700' _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 52068 _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 . . . . . . . . . . . . . . . . . 52068 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52068 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52068 1 4 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52068 1 5 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52068 1 6 '3D H(CCO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52068 1 7 '3D C(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52068 1 8 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52068 1 9 '3D 1H-15N NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52068 1 10 '3D 1H-13C NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52068 1 11 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52068 1 12 '3D 1H-13C NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52068 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 52068 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ClpL-NTD _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water 'methyl carbon' . . . . ppm 4.773 internal direct 1 . . . . . 52068 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 52068 1 N 15 water nitrogen . . . . ppm 4.773 internal direct 1 . . . . . 52068 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 52068 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ClpL-NTD _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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' . . . 52068 1 2 '3D HNCACB' . . . 52068 1 3 '3D CBCA(CO)NH' . . . 52068 1 4 '3D HNCA' . . . 52068 1 5 '3D HNCO' . . . 52068 1 6 '3D H(CCO)NH' . . . 52068 1 7 '3D C(CO)NH' . . . 52068 1 8 '2D 1H-13C HMQC' . . . 52068 1 9 '3D 1H-15N NOESY' . . . 52068 1 10 '3D 1H-13C NOESY' . . . 52068 1 11 '2D 1H-13C HMQC' . . . 52068 1 12 '3D 1H-13C NOESY' . . . 52068 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 . . 52068 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 ALA HA H 1 3.996 0.020 . 1 . . . . . 2 ALA HA . 52068 1 2 . 1 . 1 2 2 ALA HB1 H 1 1.402 0.020 . 1 . . . . . 2 ALA HB . 52068 1 3 . 1 . 1 2 2 ALA HB2 H 1 1.402 0.020 . 1 . . . . . 2 ALA HB . 52068 1 4 . 1 . 1 2 2 ALA HB3 H 1 1.402 0.020 . 1 . . . . . 2 ALA HB . 52068 1 5 . 1 . 1 2 2 ALA CA C 13 51.512 0.3 . 1 . . . . . 2 ALA CA . 52068 1 6 . 1 . 1 2 2 ALA CB C 13 19.327 0.3 . 1 . . . . . 2 ALA CB . 52068 1 7 . 1 . 1 4 4 PHE H H 1 8.274 0.020 . 1 . . . . . 4 PHE H . 52068 1 8 . 1 . 1 4 4 PHE HA H 1 4.541 0.020 . 1 . . . . . 4 PHE HA . 52068 1 9 . 1 . 1 4 4 PHE HB2 H 1 2.897 0.020 . 1 . . . . . 4 PHE HB2 . 52068 1 10 . 1 . 1 4 4 PHE HB3 H 1 2.897 0.020 . 1 . . . . . 4 PHE HB3 . 52068 1 11 . 1 . 1 4 4 PHE C C 13 175.172 0.3 . 1 . . . . . 4 PHE C . 52068 1 12 . 1 . 1 4 4 PHE CA C 13 57.540 0.3 . 1 . . . . . 4 PHE CA . 52068 1 13 . 1 . 1 4 4 PHE CB C 13 39.674 0.3 . 1 . . . . . 4 PHE CB . 52068 1 14 . 1 . 1 4 4 PHE N N 15 120.998 0.3 . 1 . . . . . 4 PHE N . 52068 1 15 . 1 . 1 5 5 TYR H H 1 8.183 0.020 . 1 . . . . . 5 TYR H . 52068 1 16 . 1 . 1 5 5 TYR HA H 1 4.559 0.020 . 1 . . . . . 5 TYR HA . 52068 1 17 . 1 . 1 5 5 TYR HB2 H 1 3.049 0.020 . 2 . . . . . 5 TYR HB2 . 52068 1 18 . 1 . 1 5 5 TYR HB3 H 1 2.988 0.020 . 2 . . . . . 5 TYR HB3 . 52068 1 19 . 1 . 1 5 5 TYR C C 13 175.861 0.3 . 1 . . . . . 5 TYR C . 52068 1 20 . 1 . 1 5 5 TYR CA C 13 55.844 0.3 . 1 . . . . . 5 TYR CA . 52068 1 21 . 1 . 1 5 5 TYR CB C 13 38.596 0.3 . 1 . . . . . 5 TYR CB . 52068 1 22 . 1 . 1 5 5 TYR N N 15 121.499 0.3 . 1 . . . . . 5 TYR N . 52068 1 23 . 1 . 1 6 6 GLY H H 1 7.754 0.020 . 1 . . . . . 6 GLY H . 52068 1 24 . 1 . 1 6 6 GLY HA2 H 1 3.765 0.020 . 1 . . . . . 6 GLY HA2 . 52068 1 25 . 1 . 1 6 6 GLY HA3 H 1 3.765 0.020 . 1 . . . . . 6 GLY HA3 . 52068 1 26 . 1 . 1 6 6 GLY C C 13 173.504 0.3 . 1 . . . . . 6 GLY C . 52068 1 27 . 1 . 1 6 6 GLY CA C 13 45.152 0.3 . 1 . . . . . 6 GLY CA . 52068 1 28 . 1 . 1 6 6 GLY N N 15 109.388 0.3 . 1 . . . . . 6 GLY N . 52068 1 29 . 1 . 1 7 7 ASN H H 1 8.218 0.020 . 1 . . . . . 7 ASN H . 52068 1 30 . 1 . 1 7 7 ASN HA H 1 4.722 0.020 . 1 . . . . . 7 ASN HA . 52068 1 31 . 1 . 1 7 7 ASN HB2 H 1 2.757 0.020 . 2 . . . . . 7 ASN HB2 . 52068 1 32 . 1 . 1 7 7 ASN HB3 H 1 2.693 0.020 . 2 . . . . . 7 ASN HB3 . 52068 1 33 . 1 . 1 7 7 ASN C C 13 174.433 0.3 . 1 . . . . . 7 ASN C . 52068 1 34 . 1 . 1 7 7 ASN CA C 13 52.815 0.3 . 1 . . . . . 7 ASN CA . 52068 1 35 . 1 . 1 7 7 ASN CB C 13 39.137 0.3 . 1 . . . . . 7 ASN CB . 52068 1 36 . 1 . 1 7 7 ASN N N 15 118.118 0.3 . 1 . . . . . 7 ASN N . 52068 1 37 . 1 . 1 8 8 ASP H H 1 8.397 0.020 . 1 . . . . . 8 ASP H . 52068 1 38 . 1 . 1 8 8 ASP HA H 1 4.860 0.020 . 1 . . . . . 8 ASP HA . 52068 1 39 . 1 . 1 8 8 ASP HB2 H 1 2.771 0.020 . 2 . . . . . 8 ASP HB2 . 52068 1 40 . 1 . 1 8 8 ASP HB3 H 1 2.743 0.020 . 2 . . . . . 8 ASP HB3 . 52068 1 41 . 1 . 1 8 8 ASP CA C 13 52.216 0.3 . 1 . . . . . 8 ASP CA . 52068 1 42 . 1 . 1 8 8 ASP CB C 13 41.363 0.3 . 1 . . . . . 8 ASP CB . 52068 1 43 . 1 . 1 8 8 ASP N N 15 122.308 0.3 . 1 . . . . . 8 ASP N . 52068 1 44 . 1 . 1 9 9 PRO HA H 1 4.280 0.020 . 1 . . . . . 9 PRO HA . 52068 1 45 . 1 . 1 9 9 PRO HB2 H 1 2.068 0.020 . 2 . . . . . 9 PRO HB2 . 52068 1 46 . 1 . 1 9 9 PRO HB3 H 1 1.548 0.020 . 2 . . . . . 9 PRO HB3 . 52068 1 47 . 1 . 1 9 9 PRO HG2 H 1 1.856 0.020 . 2 . . . . . 9 PRO HG2 . 52068 1 48 . 1 . 1 9 9 PRO HG3 H 1 1.695 0.020 . 2 . . . . . 9 PRO HG3 . 52068 1 49 . 1 . 1 9 9 PRO HD2 H 1 3.774 0.020 . 2 . . . . . 9 PRO HD2 . 52068 1 50 . 1 . 1 9 9 PRO HD3 H 1 3.712 0.020 . 2 . . . . . 9 PRO HD3 . 52068 1 51 . 1 . 1 9 9 PRO CA C 13 63.509 0.3 . 1 . . . . . 9 PRO CA . 52068 1 52 . 1 . 1 9 9 PRO CB C 13 31.703 0.3 . 1 . . . . . 9 PRO CB . 52068 1 53 . 1 . 1 9 9 PRO CG C 13 26.779 0.3 . 1 . . . . . 9 PRO CG . 52068 1 54 . 1 . 1 9 9 PRO CD C 13 50.621 0.3 . 1 . . . . . 9 PRO CD . 52068 1 55 . 1 . 1 10 10 PHE H H 1 8.228 0.020 . 1 . . . . . 10 PHE H . 52068 1 56 . 1 . 1 10 10 PHE HA H 1 4.494 0.020 . 1 . . . . . 10 PHE HA . 52068 1 57 . 1 . 1 10 10 PHE HB2 H 1 2.968 0.020 . 1 . . . . . 10 PHE HB2 . 52068 1 58 . 1 . 1 10 10 PHE HB3 H 1 2.968 0.020 . 1 . . . . . 10 PHE HB3 . 52068 1 59 . 1 . 1 10 10 PHE HD1 H 1 7.227 0.020 . 1 . . . . . 10 PHE HD1 . 52068 1 60 . 1 . 1 10 10 PHE HD2 H 1 7.227 0.020 . 1 . . . . . 10 PHE HD2 . 52068 1 61 . 1 . 1 10 10 PHE C C 13 175.462 0.3 . 1 . . . . . 10 PHE C . 52068 1 62 . 1 . 1 10 10 PHE CA C 13 57.735 0.3 . 1 . . . . . 10 PHE CA . 52068 1 63 . 1 . 1 10 10 PHE CB C 13 39.137 0.3 . 1 . . . . . 10 PHE CB . 52068 1 64 . 1 . 1 10 10 PHE N N 15 118.570 0.3 . 1 . . . . . 10 PHE N . 52068 1 65 . 1 . 1 11 11 PHE H H 1 7.828 0.020 . 1 . . . . . 11 PHE H . 52068 1 66 . 1 . 1 11 11 PHE HA H 1 4.483 0.020 . 1 . . . . . 11 PHE HA . 52068 1 67 . 1 . 1 11 11 PHE HB2 H 1 3.089 0.020 . 2 . . . . . 11 PHE HB2 . 52068 1 68 . 1 . 1 11 11 PHE HB3 H 1 2.999 0.020 . 2 . . . . . 11 PHE HB3 . 52068 1 69 . 1 . 1 11 11 PHE HD1 H 1 7.105 0.020 . 1 . . . . . 11 PHE HD1 . 52068 1 70 . 1 . 1 11 11 PHE HD2 H 1 7.105 0.020 . 1 . . . . . 11 PHE HD2 . 52068 1 71 . 1 . 1 11 11 PHE CA C 13 57.803 0.3 . 1 . . . . . 11 PHE CA . 52068 1 72 . 1 . 1 11 11 PHE CB C 13 39.568 0.3 . 1 . . . . . 11 PHE CB . 52068 1 73 . 1 . 1 11 11 PHE N N 15 120.325 0.3 . 1 . . . . . 11 PHE N . 52068 1 74 . 1 . 1 13 13 ASN H H 1 8.228 0.020 . 1 . . . . . 13 ASN H . 52068 1 75 . 1 . 1 13 13 ASN HA H 1 4.629 0.020 . 1 . . . . . 13 ASN HA . 52068 1 76 . 1 . 1 13 13 ASN HB2 H 1 2.798 0.020 . 2 . . . . . 13 ASN HB2 . 52068 1 77 . 1 . 1 13 13 ASN HB3 H 1 2.690 0.020 . 2 . . . . . 13 ASN HB3 . 52068 1 78 . 1 . 1 13 13 ASN C C 13 174.845 0.3 . 1 . . . . . 13 ASN C . 52068 1 79 . 1 . 1 13 13 ASN CA C 13 53.248 0.3 . 1 . . . . . 13 ASN CA . 52068 1 80 . 1 . 1 13 13 ASN CB C 13 39.029 0.3 . 1 . . . . . 13 ASN CB . 52068 1 81 . 1 . 1 13 13 ASN N N 15 119.292 0.3 . 1 . . . . . 13 ASN N . 52068 1 82 . 1 . 1 14 14 ASP H H 1 8.313 0.020 . 1 . . . . . 14 ASP H . 52068 1 83 . 1 . 1 14 14 ASP HA H 1 4.568 0.020 . 1 . . . . . 14 ASP HA . 52068 1 84 . 1 . 1 14 14 ASP HB2 H 1 2.671 0.020 . 1 . . . . . 14 ASP HB2 . 52068 1 85 . 1 . 1 14 14 ASP HB3 H 1 2.671 0.020 . 1 . . . . . 14 ASP HB3 . 52068 1 86 . 1 . 1 14 14 ASP C C 13 176.441 0.3 . 1 . . . . . 14 ASP C . 52068 1 87 . 1 . 1 14 14 ASP CA C 13 54.714 0.3 . 1 . . . . . 14 ASP CA . 52068 1 88 . 1 . 1 14 14 ASP CB C 13 40.869 0.3 . 1 . . . . . 14 ASP CB . 52068 1 89 . 1 . 1 14 14 ASP N N 15 120.195 0.3 . 1 . . . . . 14 ASP N . 52068 1 90 . 1 . 1 15 15 MET H H 1 8.190 0.020 . 1 . . . . . 15 MET H . 52068 1 91 . 1 . 1 15 15 MET HA H 1 4.410 0.020 . 1 . . . . . 15 MET HA . 52068 1 92 . 1 . 1 15 15 MET HB2 H 1 2.075 0.020 . 2 . . . . . 15 MET HB2 . 52068 1 93 . 1 . 1 15 15 MET HB3 H 1 2.016 0.020 . 2 . . . . . 15 MET HB3 . 52068 1 94 . 1 . 1 15 15 MET HG2 H 1 2.564 0.020 . 2 . . . . . 15 MET HG2 . 52068 1 95 . 1 . 1 15 15 MET HG3 H 1 2.457 0.020 . 2 . . . . . 15 MET HG3 . 52068 1 96 . 1 . 1 15 15 MET CA C 13 55.559 0.3 . 1 . . . . . 15 MET CA . 52068 1 97 . 1 . 1 15 15 MET CB C 13 32.751 0.3 . 1 . . . . . 15 MET CB . 52068 1 98 . 1 . 1 15 15 MET N N 15 119.724 0.3 . 1 . . . . . 15 MET N . 52068 1 99 . 1 . 1 17 17 ASP H H 1 8.190 0.020 . 1 . . . . . 17 ASP H . 52068 1 100 . 1 . 1 17 17 ASP HA H 1 4.588 0.020 . 1 . . . . . 17 ASP HA . 52068 1 101 . 1 . 1 17 17 ASP HB2 H 1 2.698 0.020 . 1 . . . . . 17 ASP HB2 . 52068 1 102 . 1 . 1 17 17 ASP HB3 H 1 2.698 0.020 . 1 . . . . . 17 ASP HB3 . 52068 1 103 . 1 . 1 17 17 ASP C C 13 177.166 0.3 . 1 . . . . . 17 ASP C . 52068 1 104 . 1 . 1 17 17 ASP CA C 13 54.925 0.3 . 1 . . . . . 17 ASP CA . 52068 1 105 . 1 . 1 17 17 ASP CB C 13 41.190 0.3 . 1 . . . . . 17 ASP CB . 52068 1 106 . 1 . 1 17 17 ASP N N 15 120.586 0.3 . 1 . . . . . 17 ASP N . 52068 1 107 . 1 . 1 18 18 VAL H H 1 7.957 0.020 . 1 . . . . . 18 VAL H . 52068 1 108 . 1 . 1 18 18 VAL HA H 1 3.833 0.020 . 1 . . . . . 18 VAL HA . 52068 1 109 . 1 . 1 18 18 VAL HB H 1 2.028 0.020 . 1 . . . . . 18 VAL HB . 52068 1 110 . 1 . 1 18 18 VAL HG11 H 1 0.832 0.020 . 1 . . . . . 18 VAL HG1 . 52068 1 111 . 1 . 1 18 18 VAL HG12 H 1 0.832 0.020 . 1 . . . . . 18 VAL HG1 . 52068 1 112 . 1 . 1 18 18 VAL HG13 H 1 0.832 0.020 . 1 . . . . . 18 VAL HG1 . 52068 1 113 . 1 . 1 18 18 VAL HG21 H 1 0.749 0.020 . 1 . . . . . 18 VAL HG2 . 52068 1 114 . 1 . 1 18 18 VAL HG22 H 1 0.749 0.020 . 1 . . . . . 18 VAL HG2 . 52068 1 115 . 1 . 1 18 18 VAL HG23 H 1 0.749 0.020 . 1 . . . . . 18 VAL HG2 . 52068 1 116 . 1 . 1 18 18 VAL C C 13 174.882 0.3 . 1 . . . . . 18 VAL C . 52068 1 117 . 1 . 1 18 18 VAL CA C 13 64.165 0.3 . 1 . . . . . 18 VAL CA . 52068 1 118 . 1 . 1 18 18 VAL CB C 13 31.763 0.3 . 1 . . . . . 18 VAL CB . 52068 1 119 . 1 . 1 18 18 VAL CG1 C 13 20.905 0.3 . 1 . . . . . 18 VAL CG1 . 52068 1 120 . 1 . 1 18 18 VAL CG2 C 13 20.743 0.3 . 1 . . . . . 18 VAL CG2 . 52068 1 121 . 1 . 1 18 18 VAL N N 15 119.764 0.3 . 1 . . . . . 18 VAL N . 52068 1 122 . 1 . 1 19 19 PHE H H 1 8.163 0.020 . 1 . . . . . 19 PHE H . 52068 1 123 . 1 . 1 19 19 PHE HA H 1 4.432 0.020 . 1 . . . . . 19 PHE HA . 52068 1 124 . 1 . 1 19 19 PHE HB2 H 1 3.191 0.020 . 2 . . . . . 19 PHE HB2 . 52068 1 125 . 1 . 1 19 19 PHE HB3 H 1 3.108 0.020 . 2 . . . . . 19 PHE HB3 . 52068 1 126 . 1 . 1 19 19 PHE HD1 H 1 7.257 0.020 . 1 . . . . . 19 PHE HD1 . 52068 1 127 . 1 . 1 19 19 PHE HD2 H 1 7.257 0.020 . 1 . . . . . 19 PHE HD2 . 52068 1 128 . 1 . 1 19 19 PHE C C 13 176.586 0.3 . 1 . . . . . 19 PHE C . 52068 1 129 . 1 . 1 19 19 PHE CA C 13 59.486 0.3 . 1 . . . . . 19 PHE CA . 52068 1 130 . 1 . 1 19 19 PHE CB C 13 38.788 0.3 . 1 . . . . . 19 PHE CB . 52068 1 131 . 1 . 1 19 19 PHE CD1 C 13 130.613 0.3 . 1 . . . . . 19 PHE CD1 . 52068 1 132 . 1 . 1 19 19 PHE N N 15 120.596 0.3 . 1 . . . . . 19 PHE N . 52068 1 133 . 1 . 1 20 20 ASN H H 1 8.153 0.020 . 1 . . . . . 20 ASN H . 52068 1 134 . 1 . 1 20 20 ASN HA H 1 4.601 0.020 . 1 . . . . . 20 ASN HA . 52068 1 135 . 1 . 1 20 20 ASN HB2 H 1 2.837 0.020 . 1 . . . . . 20 ASN HB2 . 52068 1 136 . 1 . 1 20 20 ASN HB3 H 1 2.837 0.020 . 1 . . . . . 20 ASN HB3 . 52068 1 137 . 1 . 1 20 20 ASN C C 13 176.114 0.3 . 1 . . . . . 20 ASN C . 52068 1 138 . 1 . 1 20 20 ASN CA C 13 54.310 0.3 . 1 . . . . . 20 ASN CA . 52068 1 139 . 1 . 1 20 20 ASN CB C 13 38.695 0.3 . 1 . . . . . 20 ASN CB . 52068 1 140 . 1 . 1 20 20 ASN N N 15 118.219 0.3 . 1 . . . . . 20 ASN N . 52068 1 141 . 1 . 1 21 21 GLN H H 1 8.144 0.020 . 1 . . . . . 21 GLN H . 52068 1 142 . 1 . 1 21 21 GLN HA H 1 4.149 0.020 . 1 . . . . . 21 GLN HA . 52068 1 143 . 1 . 1 21 21 GLN HB2 H 1 2.117 0.020 . 2 . . . . . 21 GLN HB2 . 52068 1 144 . 1 . 1 21 21 GLN HB3 H 1 2.044 0.020 . 2 . . . . . 21 GLN HB3 . 52068 1 145 . 1 . 1 21 21 GLN HG2 H 1 2.368 0.020 . 1 . . . . . 21 GLN HG2 . 52068 1 146 . 1 . 1 21 21 GLN HG3 H 1 2.368 0.020 . 1 . . . . . 21 GLN HG3 . 52068 1 147 . 1 . 1 21 21 GLN C C 13 176.767 0.3 . 1 . . . . . 21 GLN C . 52068 1 148 . 1 . 1 21 21 GLN CA C 13 57.146 0.3 . 1 . . . . . 21 GLN CA . 52068 1 149 . 1 . 1 21 21 GLN CB C 13 28.746 0.3 . 1 . . . . . 21 GLN CB . 52068 1 150 . 1 . 1 21 21 GLN CG C 13 33.599 0.3 . 1 . . . . . 21 GLN CG . 52068 1 151 . 1 . 1 21 21 GLN N N 15 119.021 0.3 . 1 . . . . . 21 GLN N . 52068 1 152 . 1 . 1 22 22 LEU H H 1 7.979 0.020 . 1 . . . . . 22 LEU H . 52068 1 153 . 1 . 1 22 22 LEU HA H 1 4.126 0.020 . 1 . . . . . 22 LEU HA . 52068 1 154 . 1 . 1 22 22 LEU HB2 H 1 1.518 0.020 . 2 . . . . . 22 LEU HB2 . 52068 1 155 . 1 . 1 22 22 LEU HB3 H 1 1.276 0.020 . 2 . . . . . 22 LEU HB3 . 52068 1 156 . 1 . 1 22 22 LEU HG H 1 1.521 0.020 . 1 . . . . . 22 LEU HG . 52068 1 157 . 1 . 1 22 22 LEU HD11 H 1 0.817 0.020 . 1 . . . . . 22 LEU HD1 . 52068 1 158 . 1 . 1 22 22 LEU HD12 H 1 0.817 0.020 . 1 . . . . . 22 LEU HD1 . 52068 1 159 . 1 . 1 22 22 LEU HD13 H 1 0.817 0.020 . 1 . . . . . 22 LEU HD1 . 52068 1 160 . 1 . 1 22 22 LEU HD21 H 1 0.760 0.020 . 1 . . . . . 22 LEU HD2 . 52068 1 161 . 1 . 1 22 22 LEU HD22 H 1 0.760 0.020 . 1 . . . . . 22 LEU HD2 . 52068 1 162 . 1 . 1 22 22 LEU HD23 H 1 0.760 0.020 . 1 . . . . . 22 LEU HD2 . 52068 1 163 . 1 . 1 22 22 LEU C C 13 177.656 0.3 . 1 . . . . . 22 LEU C . 52068 1 164 . 1 . 1 22 22 LEU CA C 13 56.166 0.3 . 1 . . . . . 22 LEU CA . 52068 1 165 . 1 . 1 22 22 LEU CB C 13 42.004 0.3 . 1 . . . . . 22 LEU CB . 52068 1 166 . 1 . 1 22 22 LEU CG C 13 26.741 0.3 . 1 . . . . . 22 LEU CG . 52068 1 167 . 1 . 1 22 22 LEU CD1 C 13 24.737 0.3 . 1 . . . . . 22 LEU CD1 . 52068 1 168 . 1 . 1 22 22 LEU CD2 C 13 23.445 0.3 . 1 . . . . . 22 LEU CD2 . 52068 1 169 . 1 . 1 22 22 LEU N N 15 120.406 0.3 . 1 . . . . . 22 LEU N . 52068 1 170 . 1 . 1 23 23 PHE H H 1 7.915 0.020 . 1 . . . . . 23 PHE H . 52068 1 171 . 1 . 1 23 23 PHE HA H 1 4.593 0.020 . 1 . . . . . 23 PHE HA . 52068 1 172 . 1 . 1 23 23 PHE HB2 H 1 3.142 0.020 . 2 . . . . . 23 PHE HB2 . 52068 1 173 . 1 . 1 23 23 PHE HB3 H 1 2.905 0.020 . 2 . . . . . 23 PHE HB3 . 52068 1 174 . 1 . 1 23 23 PHE HD1 H 1 7.180 0.020 . 1 . . . . . 23 PHE HD1 . 52068 1 175 . 1 . 1 23 23 PHE HD2 H 1 7.180 0.020 . 1 . . . . . 23 PHE HD2 . 52068 1 176 . 1 . 1 23 23 PHE C C 13 179.015 0.3 . 1 . . . . . 23 PHE C . 52068 1 177 . 1 . 1 23 23 PHE CA C 13 57.805 0.3 . 1 . . . . . 23 PHE CA . 52068 1 178 . 1 . 1 23 23 PHE CB C 13 39.231 0.3 . 1 . . . . . 23 PHE CB . 52068 1 179 . 1 . 1 23 23 PHE CD1 C 13 130.778 0.3 . 1 . . . . . 23 PHE CD1 . 52068 1 180 . 1 . 1 23 23 PHE N N 15 118.139 0.3 . 1 . . . . . 23 PHE N . 52068 1 181 . 1 . 1 24 24 ARG H H 1 7.915 0.020 . 1 . . . . . 24 ARG H . 52068 1 182 . 1 . 1 24 24 ARG HA H 1 4.264 0.020 . 1 . . . . . 24 ARG HA . 52068 1 183 . 1 . 1 24 24 ARG HB2 H 1 1.854 0.020 . 2 . . . . . 24 ARG HB2 . 52068 1 184 . 1 . 1 24 24 ARG HB3 H 1 1.768 0.020 . 2 . . . . . 24 ARG HB3 . 52068 1 185 . 1 . 1 24 24 ARG HG2 H 1 1.640 0.020 . 2 . . . . . 24 ARG HG2 . 52068 1 186 . 1 . 1 24 24 ARG HG3 H 1 1.585 0.020 . 2 . . . . . 24 ARG HG3 . 52068 1 187 . 1 . 1 24 24 ARG HD2 H 1 3.168 0.020 . 1 . . . . . 24 ARG HD2 . 52068 1 188 . 1 . 1 24 24 ARG HD3 H 1 3.168 0.020 . 1 . . . . . 24 ARG HD3 . 52068 1 189 . 1 . 1 24 24 ARG CA C 13 56.033 0.3 . 1 . . . . . 24 ARG CA . 52068 1 190 . 1 . 1 24 24 ARG CB C 13 30.726 0.3 . 1 . . . . . 24 ARG CB . 52068 1 191 . 1 . 1 24 24 ARG CG C 13 27.017 0.3 . 1 . . . . . 24 ARG CG . 52068 1 192 . 1 . 1 24 24 ARG CD C 13 43.145 0.3 . 1 . . . . . 24 ARG CD . 52068 1 193 . 1 . 1 24 24 ARG N N 15 120.767 0.3 . 1 . . . . . 24 ARG N . 52068 1 194 . 1 . 1 25 25 ARG H H 1 8.191 0.020 . 1 . . . . . 25 ARG H . 52068 1 195 . 1 . 1 25 25 ARG HA H 1 4.501 0.020 . 1 . . . . . 25 ARG HA . 52068 1 196 . 1 . 1 25 25 ARG HB2 H 1 2.058 0.020 . 2 . . . . . 25 ARG HB2 . 52068 1 197 . 1 . 1 25 25 ARG HB3 H 1 1.951 0.020 . 2 . . . . . 25 ARG HB3 . 52068 1 198 . 1 . 1 25 25 ARG HD2 H 1 2.551 0.020 . 1 . . . . . 25 ARG HD2 . 52068 1 199 . 1 . 1 25 25 ARG HD3 H 1 2.551 0.020 . 1 . . . . . 25 ARG HD3 . 52068 1 200 . 1 . 1 25 25 ARG CA C 13 56.273 0.3 . 1 . . . . . 25 ARG CA . 52068 1 201 . 1 . 1 25 25 ARG CB C 13 30.659 0.3 . 1 . . . . . 25 ARG CB . 52068 1 202 . 1 . 1 25 25 ARG N N 15 121.452 0.3 . 1 . . . . . 25 ARG N . 52068 1 203 . 1 . 1 26 26 MET H H 1 8.347 0.020 . 1 . . . . . 26 MET H . 52068 1 204 . 1 . 1 26 26 MET HA H 1 4.478 0.020 . 1 . . . . . 26 MET HA . 52068 1 205 . 1 . 1 26 26 MET HB2 H 1 2.094 0.020 . 2 . . . . . 26 MET HB2 . 52068 1 206 . 1 . 1 26 26 MET HB3 H 1 1.985 0.020 . 2 . . . . . 26 MET HB3 . 52068 1 207 . 1 . 1 26 26 MET HG2 H 1 2.494 0.020 . 1 . . . . . 26 MET HG2 . 52068 1 208 . 1 . 1 26 26 MET HG3 H 1 2.494 0.020 . 1 . . . . . 26 MET HG3 . 52068 1 209 . 1 . 1 26 26 MET C C 13 175.933 0.3 . 1 . . . . . 26 MET C . 52068 1 210 . 1 . 1 26 26 MET CA C 13 55.274 0.3 . 1 . . . . . 26 MET CA . 52068 1 211 . 1 . 1 26 26 MET CB C 13 32.751 0.3 . 1 . . . . . 26 MET CB . 52068 1 212 . 1 . 1 26 26 MET N N 15 121.138 0.3 . 1 . . . . . 26 MET N . 52068 1 213 . 1 . 1 27 27 ASP H H 1 8.299 0.020 . 1 . . . . . 27 ASP H . 52068 1 214 . 1 . 1 27 27 ASP HA H 1 4.578 0.020 . 1 . . . . . 27 ASP HA . 52068 1 215 . 1 . 1 27 27 ASP HB2 H 1 2.659 0.020 . 1 . . . . . 27 ASP HB2 . 52068 1 216 . 1 . 1 27 27 ASP HB3 H 1 2.659 0.020 . 1 . . . . . 27 ASP HB3 . 52068 1 217 . 1 . 1 27 27 ASP C C 13 176.042 0.3 . 1 . . . . . 27 ASP C . 52068 1 218 . 1 . 1 27 27 ASP CA C 13 54.320 0.3 . 1 . . . . . 27 ASP CA . 52068 1 219 . 1 . 1 27 27 ASP CB C 13 41.194 0.3 . 1 . . . . . 27 ASP CB . 52068 1 220 . 1 . 1 27 27 ASP N N 15 120.917 0.3 . 1 . . . . . 27 ASP N . 52068 1 221 . 1 . 1 28 28 ASN H H 1 8.332 0.020 . 1 . . . . . 28 ASN H . 52068 1 222 . 1 . 1 28 28 ASN HA H 1 4.265 0.020 . 1 . . . . . 28 ASN HA . 52068 1 223 . 1 . 1 28 28 ASN HB2 H 1 2.801 0.020 . 1 . . . . . 28 ASN HB2 . 52068 1 224 . 1 . 1 28 28 ASN HB3 H 1 2.801 0.020 . 1 . . . . . 28 ASN HB3 . 52068 1 225 . 1 . 1 28 28 ASN C C 13 175.462 0.3 . 1 . . . . . 28 ASN C . 52068 1 226 . 1 . 1 28 28 ASN CA C 13 53.533 0.3 . 1 . . . . . 28 ASN CA . 52068 1 227 . 1 . 1 28 28 ASN CB C 13 38.596 0.3 . 1 . . . . . 28 ASN CB . 52068 1 228 . 1 . 1 28 28 ASN N N 15 118.414 0.3 . 1 . . . . . 28 ASN N . 52068 1 229 . 1 . 1 29 29 GLN H H 1 8.377 0.020 . 1 . . . . . 29 GLN H . 52068 1 230 . 1 . 1 29 29 GLN HA H 1 4.273 0.020 . 1 . . . . . 29 GLN HA . 52068 1 231 . 1 . 1 29 29 GLN HB2 H 1 2.018 0.020 . 1 . . . . . 29 GLN HB2 . 52068 1 232 . 1 . 1 29 29 GLN HB3 H 1 2.018 0.020 . 1 . . . . . 29 GLN HB3 . 52068 1 233 . 1 . 1 29 29 GLN HG2 H 1 2.152 0.020 . 1 . . . . . 29 GLN HG2 . 52068 1 234 . 1 . 1 29 29 GLN HG3 H 1 2.152 0.020 . 1 . . . . . 29 GLN HG3 . 52068 1 235 . 1 . 1 29 29 GLN C C 13 175.933 0.3 . 1 . . . . . 29 GLN C . 52068 1 236 . 1 . 1 29 29 GLN CA C 13 56.393 0.3 . 1 . . . . . 29 GLN CA . 52068 1 237 . 1 . 1 29 29 GLN CB C 13 29.071 0.3 . 1 . . . . . 29 GLN CB . 52068 1 238 . 1 . 1 29 29 GLN CG C 13 33.709 0.3 . 1 . . . . . 29 GLN CG . 52068 1 239 . 1 . 1 29 29 GLN N N 15 119.583 0.3 . 1 . . . . . 29 GLN N . 52068 1 240 . 1 . 1 30 30 ASN H H 1 8.389 0.020 . 1 . . . . . 30 ASN H . 52068 1 241 . 1 . 1 30 30 ASN HA H 1 4.715 0.020 . 1 . . . . . 30 ASN HA . 52068 1 242 . 1 . 1 30 30 ASN HB2 H 1 2.801 0.020 . 2 . . . . . 30 ASN HB2 . 52068 1 243 . 1 . 1 30 30 ASN HB3 H 1 1.586 0.020 . 2 . . . . . 30 ASN HB3 . 52068 1 244 . 1 . 1 30 30 ASN C C 13 175.534 0.3 . 1 . . . . . 30 ASN C . 52068 1 245 . 1 . 1 30 30 ASN CA C 13 53.129 0.3 . 1 . . . . . 30 ASN CA . 52068 1 246 . 1 . 1 30 30 ASN CB C 13 38.704 0.3 . 1 . . . . . 30 ASN CB . 52068 1 247 . 1 . 1 30 30 ASN N N 15 118.794 0.3 . 1 . . . . . 30 ASN N . 52068 1 248 . 1 . 1 31 31 SER H H 1 8.240 0.020 . 1 . . . . . 31 SER H . 52068 1 249 . 1 . 1 31 31 SER HA H 1 4.382 0.020 . 1 . . . . . 31 SER HA . 52068 1 250 . 1 . 1 31 31 SER HB2 H 1 3.938 0.020 . 2 . . . . . 31 SER HB2 . 52068 1 251 . 1 . 1 31 31 SER HB3 H 1 3.868 0.020 . 2 . . . . . 31 SER HB3 . 52068 1 252 . 1 . 1 31 31 SER C C 13 174.832 0.3 . 1 . . . . . 31 SER C . 52068 1 253 . 1 . 1 31 31 SER CA C 13 58.988 0.3 . 1 . . . . . 31 SER CA . 52068 1 254 . 1 . 1 31 31 SER CB C 13 63.457 0.3 . 1 . . . . . 31 SER CB . 52068 1 255 . 1 . 1 31 31 SER N N 15 116.257 0.3 . 1 . . . . . 31 SER N . 52068 1 256 . 1 . 1 32 32 GLU H H 1 8.459 0.020 . 1 . . . . . 32 GLU H . 52068 1 257 . 1 . 1 32 32 GLU HA H 1 4.256 0.020 . 1 . . . . . 32 GLU HA . 52068 1 258 . 1 . 1 32 32 GLU HB2 H 1 2.088 0.020 . 2 . . . . . 32 GLU HB2 . 52068 1 259 . 1 . 1 32 32 GLU HB3 H 1 2.006 0.020 . 2 . . . . . 32 GLU HB3 . 52068 1 260 . 1 . 1 32 32 GLU HG2 H 1 2.306 0.020 . 2 . . . . . 32 GLU HG2 . 52068 1 261 . 1 . 1 32 32 GLU HG3 H 1 2.267 0.020 . 2 . . . . . 32 GLU HG3 . 52068 1 262 . 1 . 1 32 32 GLU C C 13 174.555 0.3 . 1 . . . . . 32 GLU C . 52068 1 263 . 1 . 1 32 32 GLU CA C 13 56.942 0.3 . 1 . . . . . 32 GLU CA . 52068 1 264 . 1 . 1 32 32 GLU CB C 13 29.799 0.3 . 1 . . . . . 32 GLU CB . 52068 1 265 . 1 . 1 32 32 GLU CG C 13 36.188 0.3 . 1 . . . . . 32 GLU CG . 52068 1 266 . 1 . 1 32 32 GLU N N 15 122.363 0.3 . 1 . . . . . 32 GLU N . 52068 1 267 . 1 . 1 33 33 ARG H H 1 8.046 0.020 . 1 . . . . . 33 ARG H . 52068 1 268 . 1 . 1 33 33 ARG HA H 1 4.238 0.020 . 1 . . . . . 33 ARG HA . 52068 1 269 . 1 . 1 33 33 ARG HB2 H 1 1.816 0.020 . 2 . . . . . 33 ARG HB2 . 52068 1 270 . 1 . 1 33 33 ARG HB3 H 1 1.648 0.020 . 2 . . . . . 33 ARG HB3 . 52068 1 271 . 1 . 1 33 33 ARG HG2 H 1 1.648 0.020 . 2 . . . . . 33 ARG HG2 . 52068 1 272 . 1 . 1 33 33 ARG HG3 H 1 1.580 0.020 . 2 . . . . . 33 ARG HG3 . 52068 1 273 . 1 . 1 33 33 ARG HD2 H 1 3.125 0.020 . 1 . . . . . 33 ARG HD2 . 52068 1 274 . 1 . 1 33 33 ARG HD3 H 1 3.125 0.020 . 1 . . . . . 33 ARG HD3 . 52068 1 275 . 1 . 1 33 33 ARG C C 13 175.882 0.3 . 1 . . . . . 33 ARG C . 52068 1 276 . 1 . 1 33 33 ARG CA C 13 55.845 0.3 . 1 . . . . . 33 ARG CA . 52068 1 277 . 1 . 1 33 33 ARG CB C 13 30.591 0.3 . 1 . . . . . 33 ARG CB . 52068 1 278 . 1 . 1 33 33 ARG N N 15 120.175 0.3 . 1 . . . . . 33 ARG N . 52068 1 279 . 1 . 1 34 34 ALA H H 1 7.992 0.020 . 1 . . . . . 34 ALA H . 52068 1 280 . 1 . 1 34 34 ALA HA H 1 4.170 0.020 . 1 . . . . . 34 ALA HA . 52068 1 281 . 1 . 1 34 34 ALA HB1 H 1 1.282 0.020 . 1 . . . . . 34 ALA HB . 52068 1 282 . 1 . 1 34 34 ALA HB2 H 1 1.282 0.020 . 1 . . . . . 34 ALA HB . 52068 1 283 . 1 . 1 34 34 ALA HB3 H 1 1.282 0.020 . 1 . . . . . 34 ALA HB . 52068 1 284 . 1 . 1 34 34 ALA C C 13 177.021 0.3 . 1 . . . . . 34 ALA C . 52068 1 285 . 1 . 1 34 34 ALA CA C 13 52.531 0.3 . 1 . . . . . 34 ALA CA . 52068 1 286 . 1 . 1 34 34 ALA CB C 13 19.139 0.3 . 1 . . . . . 34 ALA CB . 52068 1 287 . 1 . 1 34 34 ALA N N 15 123.771 0.3 . 1 . . . . . 34 ALA N . 52068 1 288 . 1 . 1 35 35 ARG H H 1 7.687 0.020 . 1 . . . . . 35 ARG H . 52068 1 289 . 1 . 1 35 35 ARG HA H 1 4.454 0.020 . 1 . . . . . 35 ARG HA . 52068 1 290 . 1 . 1 35 35 ARG HB2 H 1 1.572 0.020 . 2 . . . . . 35 ARG HB2 . 52068 1 291 . 1 . 1 35 35 ARG HB3 H 1 1.534 0.020 . 2 . . . . . 35 ARG HB3 . 52068 1 292 . 1 . 1 35 35 ARG HG2 H 1 1.413 0.020 . 2 . . . . . 35 ARG HG2 . 52068 1 293 . 1 . 1 35 35 ARG HG3 H 1 1.372 0.020 . 2 . . . . . 35 ARG HG3 . 52068 1 294 . 1 . 1 35 35 ARG HD2 H 1 3.090 0.020 . 2 . . . . . 35 ARG HD2 . 52068 1 295 . 1 . 1 35 35 ARG HD3 H 1 2.956 0.020 . 2 . . . . . 35 ARG HD3 . 52068 1 296 . 1 . 1 35 35 ARG CA C 13 54.759 0.3 . 1 . . . . . 35 ARG CA . 52068 1 297 . 1 . 1 35 35 ARG CB C 13 32.389 0.3 . 1 . . . . . 35 ARG CB . 52068 1 298 . 1 . 1 35 35 ARG N N 15 117.647 0.3 . 1 . . . . . 35 ARG N . 52068 1 299 . 1 . 1 36 36 TYR H H 1 8.520 0.020 . 1 . . . . . 36 TYR H . 52068 1 300 . 1 . 1 36 36 TYR HA H 1 4.420 0.020 . 1 . . . . . 36 TYR HA . 52068 1 301 . 1 . 1 36 36 TYR HB2 H 1 2.481 0.020 . 1 . . . . . 36 TYR HB2 . 52068 1 302 . 1 . 1 36 36 TYR HB3 H 1 2.481 0.020 . 1 . . . . . 36 TYR HB3 . 52068 1 303 . 1 . 1 36 36 TYR HD1 H 1 6.534 0.020 . 1 . . . . . 36 TYR HD1 . 52068 1 304 . 1 . 1 36 36 TYR HD2 H 1 6.534 0.020 . 1 . . . . . 36 TYR HD2 . 52068 1 305 . 1 . 1 36 36 TYR HE1 H 1 6.528 0.020 . 1 . . . . . 36 TYR HE1 . 52068 1 306 . 1 . 1 36 36 TYR HE2 H 1 6.528 0.020 . 1 . . . . . 36 TYR HE2 . 52068 1 307 . 1 . 1 36 36 TYR C C 13 174.397 0.3 . 1 . . . . . 36 TYR C . 52068 1 308 . 1 . 1 36 36 TYR CA C 13 56.986 0.3 . 1 . . . . . 36 TYR CA . 52068 1 309 . 1 . 1 36 36 TYR CB C 13 40.266 0.3 . 1 . . . . . 36 TYR CB . 52068 1 310 . 1 . 1 36 36 TYR CD1 C 13 131.480 0.3 . 1 . . . . . 36 TYR CD1 . 52068 1 311 . 1 . 1 36 36 TYR CD2 C 13 131.480 0.3 . 1 . . . . . 36 TYR CD2 . 52068 1 312 . 1 . 1 36 36 TYR CE1 C 13 116.364 0.3 . 1 . . . . . 36 TYR CE1 . 52068 1 313 . 1 . 1 36 36 TYR CE2 C 13 116.384 0.3 . 1 . . . . . 36 TYR CE2 . 52068 1 314 . 1 . 1 36 36 TYR N N 15 120.265 0.3 . 1 . . . . . 36 TYR N . 52068 1 315 . 1 . 1 37 37 LEU H H 1 8.222 0.020 . 1 . . . . . 37 LEU H . 52068 1 316 . 1 . 1 37 37 LEU HA H 1 4.932 0.020 . 1 . . . . . 37 LEU HA . 52068 1 317 . 1 . 1 37 37 LEU HB2 H 1 1.495 0.020 . 1 . . . . . 37 LEU HB2 . 52068 1 318 . 1 . 1 37 37 LEU HB3 H 1 1.495 0.020 . 1 . . . . . 37 LEU HB3 . 52068 1 319 . 1 . 1 37 37 LEU HG H 1 1.407 0.020 . 1 . . . . . 37 LEU HG . 52068 1 320 . 1 . 1 37 37 LEU HD11 H 1 0.724 0.020 . 1 . . . . . 37 LEU HD1 . 52068 1 321 . 1 . 1 37 37 LEU HD12 H 1 0.724 0.020 . 1 . . . . . 37 LEU HD1 . 52068 1 322 . 1 . 1 37 37 LEU HD13 H 1 0.724 0.020 . 1 . . . . . 37 LEU HD1 . 52068 1 323 . 1 . 1 37 37 LEU HD21 H 1 0.724 0.020 . 1 . . . . . 37 LEU HD2 . 52068 1 324 . 1 . 1 37 37 LEU HD22 H 1 0.724 0.020 . 1 . . . . . 37 LEU HD2 . 52068 1 325 . 1 . 1 37 37 LEU HD23 H 1 0.724 0.020 . 1 . . . . . 37 LEU HD2 . 52068 1 326 . 1 . 1 37 37 LEU C C 13 176.823 0.3 . 1 . . . . . 37 LEU C . 52068 1 327 . 1 . 1 37 37 LEU CA C 13 54.041 0.3 . 1 . . . . . 37 LEU CA . 52068 1 328 . 1 . 1 37 37 LEU CB C 13 42.933 0.3 . 1 . . . . . 37 LEU CB . 52068 1 329 . 1 . 1 37 37 LEU CG C 13 26.983 0.3 . 1 . . . . . 37 LEU CG . 52068 1 330 . 1 . 1 37 37 LEU CD1 C 13 24.122 0.3 . 1 . . . . . 37 LEU CD1 . 52068 1 331 . 1 . 1 37 37 LEU CD2 C 13 24.122 0.3 . 1 . . . . . 37 LEU CD2 . 52068 1 332 . 1 . 1 37 37 LEU N N 15 124.312 0.3 . 1 . . . . . 37 LEU N . 52068 1 333 . 1 . 1 38 38 VAL H H 1 8.617 0.020 . 1 . . . . . 38 VAL H . 52068 1 334 . 1 . 1 38 38 VAL HA H 1 4.145 0.020 . 1 . . . . . 38 VAL HA . 52068 1 335 . 1 . 1 38 38 VAL HB H 1 1.723 0.020 . 1 . . . . . 38 VAL HB . 52068 1 336 . 1 . 1 38 38 VAL HG11 H 1 0.761 0.020 . 1 . . . . . 38 VAL HG1 . 52068 1 337 . 1 . 1 38 38 VAL HG12 H 1 0.761 0.020 . 1 . . . . . 38 VAL HG1 . 52068 1 338 . 1 . 1 38 38 VAL HG13 H 1 0.761 0.020 . 1 . . . . . 38 VAL HG1 . 52068 1 339 . 1 . 1 38 38 VAL HG21 H 1 0.565 0.020 . 1 . . . . . 38 VAL HG2 . 52068 1 340 . 1 . 1 38 38 VAL HG22 H 1 0.565 0.020 . 1 . . . . . 38 VAL HG2 . 52068 1 341 . 1 . 1 38 38 VAL HG23 H 1 0.565 0.020 . 1 . . . . . 38 VAL HG2 . 52068 1 342 . 1 . 1 38 38 VAL C C 13 175.447 0.3 . 1 . . . . . 38 VAL C . 52068 1 343 . 1 . 1 38 38 VAL CA C 13 61.452 0.3 . 1 . . . . . 38 VAL CA . 52068 1 344 . 1 . 1 38 38 VAL CB C 13 33.902 0.3 . 1 . . . . . 38 VAL CB . 52068 1 345 . 1 . 1 38 38 VAL CG1 C 13 20.940 0.3 . 1 . . . . . 38 VAL CG1 . 52068 1 346 . 1 . 1 38 38 VAL CG2 C 13 20.645 0.3 . 1 . . . . . 38 VAL CG2 . 52068 1 347 . 1 . 1 38 38 VAL N N 15 124.347 0.3 . 1 . . . . . 38 VAL N . 52068 1 348 . 1 . 1 39 39 ASN H H 1 9.175 0.020 . 1 . . . . . 39 ASN H . 52068 1 349 . 1 . 1 39 39 ASN HA H 1 4.387 0.020 . 1 . . . . . 39 ASN HA . 52068 1 350 . 1 . 1 39 39 ASN HB2 H 1 3.061 0.020 . 2 . . . . . 39 ASN HB2 . 52068 1 351 . 1 . 1 39 39 ASN HB3 H 1 2.692 0.020 . 2 . . . . . 39 ASN HB3 . 52068 1 352 . 1 . 1 39 39 ASN C C 13 175.462 0.3 . 1 . . . . . 39 ASN C . 52068 1 353 . 1 . 1 39 39 ASN CA C 13 53.657 0.3 . 1 . . . . . 39 ASN CA . 52068 1 354 . 1 . 1 39 39 ASN CB C 13 37.422 0.3 . 1 . . . . . 39 ASN CB . 52068 1 355 . 1 . 1 39 39 ASN N N 15 125.617 0.3 . 1 . . . . . 39 ASN N . 52068 1 356 . 1 . 1 40 40 GLY H H 1 8.435 0.020 . 1 . . . . . 40 GLY H . 52068 1 357 . 1 . 1 40 40 GLY HA2 H 1 4.101 0.020 . 2 . . . . . 40 GLY HA2 . 52068 1 358 . 1 . 1 40 40 GLY HA3 H 1 3.571 0.020 . 2 . . . . . 40 GLY HA3 . 52068 1 359 . 1 . 1 40 40 GLY C C 13 173.431 0.3 . 1 . . . . . 40 GLY C . 52068 1 360 . 1 . 1 40 40 GLY CA C 13 45.297 0.3 . 1 . . . . . 40 GLY CA . 52068 1 361 . 1 . 1 40 40 GLY N N 15 104.013 0.3 . 1 . . . . . 40 GLY N . 52068 1 362 . 1 . 1 41 41 GLN H H 1 8.080 0.020 . 1 . . . . . 41 GLN H . 52068 1 363 . 1 . 1 41 41 GLN HA H 1 4.473 0.020 . 1 . . . . . 41 GLN HA . 52068 1 364 . 1 . 1 41 41 GLN HB2 H 1 2.062 0.020 . 2 . . . . . 41 GLN HB2 . 52068 1 365 . 1 . 1 41 41 GLN HB3 H 1 2.019 0.020 . 2 . . . . . 41 GLN HB3 . 52068 1 366 . 1 . 1 41 41 GLN HG2 H 1 2.265 0.020 . 1 . . . . . 41 GLN HG2 . 52068 1 367 . 1 . 1 41 41 GLN HG3 H 1 2.265 0.020 . 1 . . . . . 41 GLN HG3 . 52068 1 368 . 1 . 1 41 41 GLN C C 13 174.446 0.3 . 1 . . . . . 41 GLN C . 52068 1 369 . 1 . 1 41 41 GLN CA C 13 54.508 0.3 . 1 . . . . . 41 GLN CA . 52068 1 370 . 1 . 1 41 41 GLN CB C 13 30.370 0.3 . 1 . . . . . 41 GLN CB . 52068 1 371 . 1 . 1 41 41 GLN CG C 13 33.672 0.3 . 1 . . . . . 41 GLN CG . 52068 1 372 . 1 . 1 41 41 GLN N N 15 121.068 0.3 . 1 . . . . . 41 GLN N . 52068 1 373 . 1 . 1 42 42 SER H H 1 8.563 0.020 . 1 . . . . . 42 SER H . 52068 1 374 . 1 . 1 42 42 SER HA H 1 4.748 0.020 . 1 . . . . . 42 SER HA . 52068 1 375 . 1 . 1 42 42 SER HB2 H 1 3.773 0.020 . 2 . . . . . 42 SER HB2 . 52068 1 376 . 1 . 1 42 42 SER HB3 H 1 3.691 0.020 . 2 . . . . . 42 SER HB3 . 52068 1 377 . 1 . 1 42 42 SER C C 13 174.180 0.3 . 1 . . . . . 42 SER C . 52068 1 378 . 1 . 1 42 42 SER CA C 13 57.360 0.3 . 1 . . . . . 42 SER CA . 52068 1 379 . 1 . 1 42 42 SER CB C 13 63.089 0.3 . 1 . . . . . 42 SER CB . 52068 1 380 . 1 . 1 42 42 SER N N 15 118.402 0.3 . 1 . . . . . 42 SER N . 52068 1 381 . 1 . 1 43 43 LEU H H 1 8.993 0.020 . 1 . . . . . 43 LEU H . 52068 1 382 . 1 . 1 43 43 LEU HA H 1 4.970 0.020 . 1 . . . . . 43 LEU HA . 52068 1 383 . 1 . 1 43 43 LEU HB2 H 1 1.849 0.020 . 2 . . . . . 43 LEU HB2 . 52068 1 384 . 1 . 1 43 43 LEU HB3 H 1 1.783 0.020 . 2 . . . . . 43 LEU HB3 . 52068 1 385 . 1 . 1 43 43 LEU HG H 1 1.774 0.020 . 1 . . . . . 43 LEU HG . 52068 1 386 . 1 . 1 43 43 LEU HD11 H 1 0.753 0.020 . 1 . . . . . 43 LEU HD1 . 52068 1 387 . 1 . 1 43 43 LEU HD12 H 1 0.753 0.020 . 1 . . . . . 43 LEU HD1 . 52068 1 388 . 1 . 1 43 43 LEU HD13 H 1 0.753 0.020 . 1 . . . . . 43 LEU HD1 . 52068 1 389 . 1 . 1 43 43 LEU HD21 H 1 0.753 0.020 . 1 . . . . . 43 LEU HD2 . 52068 1 390 . 1 . 1 43 43 LEU HD22 H 1 0.753 0.020 . 1 . . . . . 43 LEU HD2 . 52068 1 391 . 1 . 1 43 43 LEU HD23 H 1 0.753 0.020 . 1 . . . . . 43 LEU HD2 . 52068 1 392 . 1 . 1 43 43 LEU C C 13 177.565 0.3 . 1 . . . . . 43 LEU C . 52068 1 393 . 1 . 1 43 43 LEU CA C 13 54.029 0.3 . 1 . . . . . 43 LEU CA . 52068 1 394 . 1 . 1 43 43 LEU CB C 13 44.065 0.3 . 1 . . . . . 43 LEU CB . 52068 1 395 . 1 . 1 43 43 LEU CG C 13 27.550 0.3 . 1 . . . . . 43 LEU CG . 52068 1 396 . 1 . 1 43 43 LEU CD1 C 13 25.511 0.3 . 1 . . . . . 43 LEU CD1 . 52068 1 397 . 1 . 1 43 43 LEU N N 15 127.734 0.3 . 1 . . . . . 43 LEU N . 52068 1 398 . 1 . 1 44 44 THR H H 1 9.059 0.020 . 1 . . . . . 44 THR H . 52068 1 399 . 1 . 1 44 44 THR HA H 1 4.711 0.020 . 1 . . . . . 44 THR HA . 52068 1 400 . 1 . 1 44 44 THR HB H 1 4.767 0.020 . 1 . . . . . 44 THR HB . 52068 1 401 . 1 . 1 44 44 THR HG21 H 1 1.361 0.020 . 1 . . . . . 44 THR HG2 . 52068 1 402 . 1 . 1 44 44 THR HG22 H 1 1.361 0.020 . 1 . . . . . 44 THR HG2 . 52068 1 403 . 1 . 1 44 44 THR HG23 H 1 1.361 0.020 . 1 . . . . . 44 THR HG2 . 52068 1 404 . 1 . 1 44 44 THR CA C 13 60.406 0.3 . 1 . . . . . 44 THR CA . 52068 1 405 . 1 . 1 44 44 THR CB C 13 67.875 0.3 . 1 . . . . . 44 THR CB . 52068 1 406 . 1 . 1 44 44 THR CG2 C 13 21.604 0.3 . 1 . . . . . 44 THR CG2 . 52068 1 407 . 1 . 1 44 44 THR N N 15 113.922 0.3 . 1 . . . . . 44 THR N . 52068 1 408 . 1 . 1 45 45 PRO HA H 1 4.310 0.020 . 1 . . . . . 45 PRO HA . 52068 1 409 . 1 . 1 45 45 PRO HB2 H 1 2.532 0.020 . 1 . . . . . 45 PRO HB2 . 52068 1 410 . 1 . 1 45 45 PRO HB3 H 1 2.532 0.020 . 1 . . . . . 45 PRO HB3 . 52068 1 411 . 1 . 1 45 45 PRO HG2 H 1 2.559 0.020 . 2 . . . . . 45 PRO HG2 . 52068 1 412 . 1 . 1 45 45 PRO HG3 H 1 2.073 0.020 . 2 . . . . . 45 PRO HG3 . 52068 1 413 . 1 . 1 45 45 PRO HD2 H 1 4.063 0.020 . 2 . . . . . 45 PRO HD2 . 52068 1 414 . 1 . 1 45 45 PRO HD3 H 1 3.983 0.020 . 2 . . . . . 45 PRO HD3 . 52068 1 415 . 1 . 1 45 45 PRO C C 13 178.834 0.3 . 1 . . . . . 45 PRO C . 52068 1 416 . 1 . 1 45 45 PRO CA C 13 66.378 0.3 . 1 . . . . . 45 PRO CA . 52068 1 417 . 1 . 1 45 45 PRO CB C 13 31.762 0.3 . 1 . . . . . 45 PRO CB . 52068 1 418 . 1 . 1 45 45 PRO CG C 13 28.502 0.3 . 1 . . . . . 45 PRO CG . 52068 1 419 . 1 . 1 45 45 PRO CD C 13 50.012 0.3 . 1 . . . . . 45 PRO CD . 52068 1 420 . 1 . 1 46 46 ASP H H 1 8.430 0.020 . 1 . . . . . 46 ASP H . 52068 1 421 . 1 . 1 46 46 ASP HA H 1 4.507 0.020 . 1 . . . . . 46 ASP HA . 52068 1 422 . 1 . 1 46 46 ASP HB2 H 1 2.657 0.020 . 2 . . . . . 46 ASP HB2 . 52068 1 423 . 1 . 1 46 46 ASP HB3 H 1 2.616 0.020 . 2 . . . . . 46 ASP HB3 . 52068 1 424 . 1 . 1 46 46 ASP CA C 13 56.970 0.3 . 1 . . . . . 46 ASP CA . 52068 1 425 . 1 . 1 46 46 ASP CB C 13 40.544 0.3 . 1 . . . . . 46 ASP CB . 52068 1 426 . 1 . 1 46 46 ASP N N 15 116.675 0.3 . 1 . . . . . 46 ASP N . 52068 1 427 . 1 . 1 47 47 GLU H H 1 7.907 0.020 . 1 . . . . . 47 GLU H . 52068 1 428 . 1 . 1 47 47 GLU HA H 1 4.027 0.020 . 1 . . . . . 47 GLU HA . 52068 1 429 . 1 . 1 47 47 GLU HB2 H 1 1.881 0.020 . 2 . . . . . 47 GLU HB2 . 52068 1 430 . 1 . 1 47 47 GLU HB3 H 1 1.860 0.020 . 2 . . . . . 47 GLU HB3 . 52068 1 431 . 1 . 1 47 47 GLU HG2 H 1 2.399 0.020 . 2 . . . . . 47 GLU HG2 . 52068 1 432 . 1 . 1 47 47 GLU HG3 H 1 2.255 0.020 . 2 . . . . . 47 GLU HG3 . 52068 1 433 . 1 . 1 47 47 GLU C C 13 179.683 0.3 . 1 . . . . . 47 GLU C . 52068 1 434 . 1 . 1 47 47 GLU CA C 13 58.545 0.3 . 1 . . . . . 47 GLU CA . 52068 1 435 . 1 . 1 47 47 GLU CB C 13 30.589 0.3 . 1 . . . . . 47 GLU CB . 52068 1 436 . 1 . 1 47 47 GLU CG C 13 36.943 0.3 . 1 . . . . . 47 GLU CG . 52068 1 437 . 1 . 1 47 47 GLU N N 15 120.857 0.3 . 1 . . . . . 47 GLU N . 52068 1 438 . 1 . 1 48 48 PHE H H 1 9.153 0.020 . 1 . . . . . 48 PHE H . 52068 1 439 . 1 . 1 48 48 PHE HA H 1 4.301 0.020 . 1 . . . . . 48 PHE HA . 52068 1 440 . 1 . 1 48 48 PHE HB2 H 1 3.003 0.020 . 2 . . . . . 48 PHE HB2 . 52068 1 441 . 1 . 1 48 48 PHE HB3 H 1 2.840 0.020 . 2 . . . . . 48 PHE HB3 . 52068 1 442 . 1 . 1 48 48 PHE HD1 H 1 6.826 0.020 . 1 . . . . . 48 PHE HD1 . 52068 1 443 . 1 . 1 48 48 PHE HD2 H 1 6.826 0.020 . 1 . . . . . 48 PHE HD2 . 52068 1 444 . 1 . 1 48 48 PHE HE1 H 1 7.102 0.020 . 1 . . . . . 48 PHE HE1 . 52068 1 445 . 1 . 1 48 48 PHE HE2 H 1 7.102 0.020 . 1 . . . . . 48 PHE HE2 . 52068 1 446 . 1 . 1 48 48 PHE C C 13 176.767 0.3 . 1 . . . . . 48 PHE C . 52068 1 447 . 1 . 1 48 48 PHE CA C 13 61.141 0.3 . 1 . . . . . 48 PHE CA . 52068 1 448 . 1 . 1 48 48 PHE CB C 13 39.095 0.3 . 1 . . . . . 48 PHE CB . 52068 1 449 . 1 . 1 48 48 PHE CD1 C 13 130.062 0.3 . 1 . . . . . 48 PHE CD1 . 52068 1 450 . 1 . 1 48 48 PHE CD2 C 13 130.062 0.3 . 1 . . . . . 48 PHE CD2 . 52068 1 451 . 1 . 1 48 48 PHE CE1 C 13 132.121 0.3 . 1 . . . . . 48 PHE CE1 . 52068 1 452 . 1 . 1 48 48 PHE CE2 C 13 132.121 0.3 . 1 . . . . . 48 PHE CE2 . 52068 1 453 . 1 . 1 48 48 PHE N N 15 122.795 0.3 . 1 . . . . . 48 PHE N . 52068 1 454 . 1 . 1 49 49 THR H H 1 8.474 0.020 . 1 . . . . . 49 THR H . 52068 1 455 . 1 . 1 49 49 THR HA H 1 3.699 0.020 . 1 . . . . . 49 THR HA . 52068 1 456 . 1 . 1 49 49 THR HB H 1 4.364 0.020 . 1 . . . . . 49 THR HB . 52068 1 457 . 1 . 1 49 49 THR HG21 H 1 1.227 0.020 . 1 . . . . . 49 THR HG2 . 52068 1 458 . 1 . 1 49 49 THR HG22 H 1 1.227 0.020 . 1 . . . . . 49 THR HG2 . 52068 1 459 . 1 . 1 49 49 THR HG23 H 1 1.227 0.020 . 1 . . . . . 49 THR HG2 . 52068 1 460 . 1 . 1 49 49 THR C C 13 176.622 0.3 . 1 . . . . . 49 THR C . 52068 1 461 . 1 . 1 49 49 THR CA C 13 66.471 0.3 . 1 . . . . . 49 THR CA . 52068 1 462 . 1 . 1 49 49 THR CB C 13 68.364 0.3 . 1 . . . . . 49 THR CB . 52068 1 463 . 1 . 1 49 49 THR CG2 C 13 21.659 0.3 . 1 . . . . . 49 THR CG2 . 52068 1 464 . 1 . 1 49 49 THR N N 15 117.055 0.3 . 1 . . . . . 49 THR N . 52068 1 465 . 1 . 1 50 50 GLN H H 1 7.713 0.020 . 1 . . . . . 50 GLN H . 52068 1 466 . 1 . 1 50 50 GLN HA H 1 4.195 0.020 . 1 . . . . . 50 GLN HA . 52068 1 467 . 1 . 1 50 50 GLN HB2 H 1 2.155 0.020 . 1 . . . . . 50 GLN HB2 . 52068 1 468 . 1 . 1 50 50 GLN HB3 H 1 2.155 0.020 . 1 . . . . . 50 GLN HB3 . 52068 1 469 . 1 . 1 50 50 GLN HG2 H 1 2.401 0.020 . 1 . . . . . 50 GLN HG2 . 52068 1 470 . 1 . 1 50 50 GLN HG3 H 1 2.401 0.020 . 1 . . . . . 50 GLN HG3 . 52068 1 471 . 1 . 1 50 50 GLN C C 13 178.199 0.3 . 1 . . . . . 50 GLN C . 52068 1 472 . 1 . 1 50 50 GLN CA C 13 58.346 0.3 . 1 . . . . . 50 GLN CA . 52068 1 473 . 1 . 1 50 50 GLN CB C 13 28.421 0.3 . 1 . . . . . 50 GLN CB . 52068 1 474 . 1 . 1 50 50 GLN CG C 13 33.599 0.3 . 1 . . . . . 50 GLN CG . 52068 1 475 . 1 . 1 50 50 GLN N N 15 120.727 0.3 . 1 . . . . . 50 GLN N . 52068 1 476 . 1 . 1 51 51 TYR H H 1 8.374 0.020 . 1 . . . . . 51 TYR H . 52068 1 477 . 1 . 1 51 51 TYR HA H 1 4.397 0.020 . 1 . . . . . 51 TYR HA . 52068 1 478 . 1 . 1 51 51 TYR HB2 H 1 3.066 0.020 . 2 . . . . . 51 TYR HB2 . 52068 1 479 . 1 . 1 51 51 TYR HB3 H 1 2.995 0.020 . 2 . . . . . 51 TYR HB3 . 52068 1 480 . 1 . 1 51 51 TYR HD1 H 1 6.681 0.020 . 1 . . . . . 51 TYR HD1 . 52068 1 481 . 1 . 1 51 51 TYR HD2 H 1 6.681 0.020 . 1 . . . . . 51 TYR HD2 . 52068 1 482 . 1 . 1 51 51 TYR HE1 H 1 6.672 0.020 . 1 . . . . . 51 TYR HE1 . 52068 1 483 . 1 . 1 51 51 TYR HE2 H 1 6.672 0.020 . 1 . . . . . 51 TYR HE2 . 52068 1 484 . 1 . 1 51 51 TYR C C 13 178.145 0.3 . 1 . . . . . 51 TYR C . 52068 1 485 . 1 . 1 51 51 TYR CA C 13 60.028 0.3 . 1 . . . . . 51 TYR CA . 52068 1 486 . 1 . 1 51 51 TYR CB C 13 37.837 0.3 . 1 . . . . . 51 TYR CB . 52068 1 487 . 1 . 1 51 51 TYR CD1 C 13 131.566 0.3 . 1 . . . . . 51 TYR CD1 . 52068 1 488 . 1 . 1 51 51 TYR CD2 C 13 131.566 0.3 . 1 . . . . . 51 TYR CD2 . 52068 1 489 . 1 . 1 51 51 TYR CE1 C 13 116.864 0.3 . 1 . . . . . 51 TYR CE1 . 52068 1 490 . 1 . 1 51 51 TYR CE2 C 13 116.864 0.3 . 1 . . . . . 51 TYR CE2 . 52068 1 491 . 1 . 1 51 51 TYR N N 15 123.524 0.3 . 1 . . . . . 51 TYR N . 52068 1 492 . 1 . 1 52 52 ARG H H 1 8.293 0.020 . 1 . . . . . 52 ARG H . 52068 1 493 . 1 . 1 52 52 ARG HA H 1 3.490 0.020 . 1 . . . . . 52 ARG HA . 52068 1 494 . 1 . 1 52 52 ARG HB2 H 1 1.578 0.020 . 2 . . . . . 52 ARG HB2 . 52068 1 495 . 1 . 1 52 52 ARG HB3 H 1 1.521 0.020 . 2 . . . . . 52 ARG HB3 . 52068 1 496 . 1 . 1 52 52 ARG HG2 H 1 1.194 0.020 . 2 . . . . . 52 ARG HG2 . 52068 1 497 . 1 . 1 52 52 ARG HG3 H 1 1.075 0.020 . 2 . . . . . 52 ARG HG3 . 52068 1 498 . 1 . 1 52 52 ARG HD2 H 1 2.814 0.020 . 1 . . . . . 52 ARG HD2 . 52068 1 499 . 1 . 1 52 52 ARG HD3 H 1 2.814 0.020 . 1 . . . . . 52 ARG HD3 . 52068 1 500 . 1 . 1 52 52 ARG C C 13 177.275 0.3 . 1 . . . . . 52 ARG C . 52068 1 501 . 1 . 1 52 52 ARG CA C 13 57.922 0.3 . 1 . . . . . 52 ARG CA . 52068 1 502 . 1 . 1 52 52 ARG CB C 13 29.223 0.3 . 1 . . . . . 52 ARG CB . 52068 1 503 . 1 . 1 52 52 ARG CG C 13 26.715 0.3 . 1 . . . . . 52 ARG CG . 52068 1 504 . 1 . 1 52 52 ARG CD C 13 42.683 0.3 . 1 . . . . . 52 ARG CD . 52068 1 505 . 1 . 1 52 52 ARG N N 15 120.506 0.3 . 1 . . . . . 52 ARG N . 52068 1 506 . 1 . 1 53 53 ALA H H 1 7.621 0.020 . 1 . . . . . 53 ALA H . 52068 1 507 . 1 . 1 53 53 ALA HA H 1 4.234 0.020 . 1 . . . . . 53 ALA HA . 52068 1 508 . 1 . 1 53 53 ALA HB1 H 1 1.493 0.020 . 1 . . . . . 53 ALA HB . 52068 1 509 . 1 . 1 53 53 ALA HB2 H 1 1.493 0.020 . 1 . . . . . 53 ALA HB . 52068 1 510 . 1 . 1 53 53 ALA HB3 H 1 1.493 0.020 . 1 . . . . . 53 ALA HB . 52068 1 511 . 1 . 1 53 53 ALA C C 13 179.306 0.3 . 1 . . . . . 53 ALA C . 52068 1 512 . 1 . 1 53 53 ALA CA C 13 54.038 0.3 . 1 . . . . . 53 ALA CA . 52068 1 513 . 1 . 1 53 53 ALA CB C 13 19.417 0.3 . 1 . . . . . 53 ALA CB . 52068 1 514 . 1 . 1 53 53 ALA N N 15 119.252 0.3 . 1 . . . . . 53 ALA N . 52068 1 515 . 1 . 1 54 54 THR H H 1 7.963 0.020 . 1 . . . . . 54 THR H . 52068 1 516 . 1 . 1 54 54 THR HA H 1 4.522 0.020 . 1 . . . . . 54 THR HA . 52068 1 517 . 1 . 1 54 54 THR HB H 1 4.291 0.020 . 1 . . . . . 54 THR HB . 52068 1 518 . 1 . 1 54 54 THR HG21 H 1 1.239 0.020 . 1 . . . . . 54 THR HG2 . 52068 1 519 . 1 . 1 54 54 THR HG22 H 1 1.239 0.020 . 1 . . . . . 54 THR HG2 . 52068 1 520 . 1 . 1 54 54 THR HG23 H 1 1.239 0.020 . 1 . . . . . 54 THR HG2 . 52068 1 521 . 1 . 1 54 54 THR C C 13 175.897 0.3 . 1 . . . . . 54 THR C . 52068 1 522 . 1 . 1 54 54 THR CA C 13 61.771 0.3 . 1 . . . . . 54 THR CA . 52068 1 523 . 1 . 1 54 54 THR CB C 13 72.210 0.3 . 1 . . . . . 54 THR CB . 52068 1 524 . 1 . 1 54 54 THR CG2 C 13 20.970 0.3 . 1 . . . . . 54 THR CG2 . 52068 1 525 . 1 . 1 54 54 THR N N 15 105.468 0.3 . 1 . . . . . 54 THR N . 52068 1 526 . 1 . 1 55 55 GLY H H 1 8.503 0.020 . 1 . . . . . 55 GLY H . 52068 1 527 . 1 . 1 55 55 GLY HA2 H 1 3.993 0.020 . 2 . . . . . 55 GLY HA2 . 52068 1 528 . 1 . 1 55 55 GLY HA3 H 1 3.430 0.020 . 2 . . . . . 55 GLY HA3 . 52068 1 529 . 1 . 1 55 55 GLY C C 13 173.359 0.3 . 1 . . . . . 55 GLY C . 52068 1 530 . 1 . 1 55 55 GLY CA C 13 45.268 0.3 . 1 . . . . . 55 GLY CA . 52068 1 531 . 1 . 1 55 55 GLY N N 15 112.594 0.3 . 1 . . . . . 55 GLY N . 52068 1 532 . 1 . 1 56 56 LYS H H 1 7.712 0.020 . 1 . . . . . 56 LYS H . 52068 1 533 . 1 . 1 56 56 LYS HA H 1 4.442 0.020 . 1 . . . . . 56 LYS HA . 52068 1 534 . 1 . 1 56 56 LYS HB2 H 1 1.703 0.020 . 2 . . . . . 56 LYS HB2 . 52068 1 535 . 1 . 1 56 56 LYS HB3 H 1 1.642 0.020 . 2 . . . . . 56 LYS HB3 . 52068 1 536 . 1 . 1 56 56 LYS HG2 H 1 1.362 0.020 . 2 . . . . . 56 LYS HG2 . 52068 1 537 . 1 . 1 56 56 LYS HG3 H 1 1.330 0.020 . 2 . . . . . 56 LYS HG3 . 52068 1 538 . 1 . 1 56 56 LYS HE2 H 1 2.961 0.020 . 1 . . . . . 56 LYS HE2 . 52068 1 539 . 1 . 1 56 56 LYS HE3 H 1 2.961 0.020 . 1 . . . . . 56 LYS HE3 . 52068 1 540 . 1 . 1 56 56 LYS CA C 13 55.570 0.3 . 1 . . . . . 56 LYS CA . 52068 1 541 . 1 . 1 56 56 LYS CB C 13 33.683 0.3 . 1 . . . . . 56 LYS CB . 52068 1 542 . 1 . 1 56 56 LYS CG C 13 24.554 0.3 . 1 . . . . . 56 LYS CG . 52068 1 543 . 1 . 1 56 56 LYS CD C 13 28.853 0.3 . 1 . . . . . 56 LYS CD . 52068 1 544 . 1 . 1 56 56 LYS CE C 13 41.933 0.3 . 1 . . . . . 56 LYS CE . 52068 1 545 . 1 . 1 56 56 LYS N N 15 120.075 0.3 . 1 . . . . . 56 LYS N . 52068 1 546 . 1 . 1 57 57 LEU H H 1 8.422 0.020 . 1 . . . . . 57 LEU H . 52068 1 547 . 1 . 1 57 57 LEU HA H 1 4.609 0.020 . 1 . . . . . 57 LEU HA . 52068 1 548 . 1 . 1 57 57 LEU HB2 H 1 1.528 0.020 . 1 . . . . . 57 LEU HB2 . 52068 1 549 . 1 . 1 57 57 LEU HB3 H 1 1.528 0.020 . 1 . . . . . 57 LEU HB3 . 52068 1 550 . 1 . 1 57 57 LEU HG H 1 1.621 0.020 . 1 . . . . . 57 LEU HG . 52068 1 551 . 1 . 1 57 57 LEU HD11 H 1 0.605 0.020 . 1 . . . . . 57 LEU HD1 . 52068 1 552 . 1 . 1 57 57 LEU HD12 H 1 0.605 0.020 . 1 . . . . . 57 LEU HD1 . 52068 1 553 . 1 . 1 57 57 LEU HD13 H 1 0.605 0.020 . 1 . . . . . 57 LEU HD1 . 52068 1 554 . 1 . 1 57 57 LEU HD21 H 1 0.858 0.020 . 1 . . . . . 57 LEU HD2 . 52068 1 555 . 1 . 1 57 57 LEU HD22 H 1 0.858 0.020 . 1 . . . . . 57 LEU HD2 . 52068 1 556 . 1 . 1 57 57 LEU HD23 H 1 0.858 0.020 . 1 . . . . . 57 LEU HD2 . 52068 1 557 . 1 . 1 57 57 LEU CA C 13 52.495 0.3 . 1 . . . . . 57 LEU CA . 52068 1 558 . 1 . 1 57 57 LEU CB C 13 41.982 0.3 . 1 . . . . . 57 LEU CB . 52068 1 559 . 1 . 1 57 57 LEU CG C 13 27.016 0.3 . 1 . . . . . 57 LEU CG . 52068 1 560 . 1 . 1 57 57 LEU CD1 C 13 24.025 0.3 . 1 . . . . . 57 LEU CD1 . 52068 1 561 . 1 . 1 57 57 LEU CD2 C 13 25.249 0.3 . 1 . . . . . 57 LEU CD2 . 52068 1 562 . 1 . 1 57 57 LEU N N 15 125.229 0.3 . 1 . . . . . 57 LEU N . 52068 1 563 . 1 . 1 58 58 PRO HA H 1 4.407 0.020 . 1 . . . . . 58 PRO HA . 52068 1 564 . 1 . 1 58 58 PRO HB2 H 1 2.337 0.020 . 2 . . . . . 58 PRO HB2 . 52068 1 565 . 1 . 1 58 58 PRO HB3 H 1 1.909 0.020 . 2 . . . . . 58 PRO HB3 . 52068 1 566 . 1 . 1 58 58 PRO HG2 H 1 2.021 0.020 . 2 . . . . . 58 PRO HG2 . 52068 1 567 . 1 . 1 58 58 PRO HG3 H 1 1.953 0.020 . 2 . . . . . 58 PRO HG3 . 52068 1 568 . 1 . 1 58 58 PRO HD2 H 1 3.843 0.020 . 2 . . . . . 58 PRO HD2 . 52068 1 569 . 1 . 1 58 58 PRO HD3 H 1 3.475 0.020 . 2 . . . . . 58 PRO HD3 . 52068 1 570 . 1 . 1 58 58 PRO CA C 13 63.114 0.3 . 1 . . . . . 58 PRO CA . 52068 1 571 . 1 . 1 58 58 PRO CB C 13 31.988 0.3 . 1 . . . . . 58 PRO CB . 52068 1 572 . 1 . 1 58 58 PRO CG C 13 27.507 0.3 . 1 . . . . . 58 PRO CG . 52068 1 573 . 1 . 1 58 58 PRO CD C 13 50.293 0.3 . 1 . . . . . 58 PRO CD . 52068 1 574 . 1 . 1 59 59 GLN H H 1 8.492 0.020 . 1 . . . . . 59 GLN H . 52068 1 575 . 1 . 1 59 59 GLN HB2 H 1 2.058 0.020 . 2 . . . . . 59 GLN HB2 . 52068 1 576 . 1 . 1 59 59 GLN HB3 H 1 1.949 0.020 . 2 . . . . . 59 GLN HB3 . 52068 1 577 . 1 . 1 59 59 GLN HG2 H 1 2.341 0.020 . 1 . . . . . 59 GLN HG2 . 52068 1 578 . 1 . 1 59 59 GLN HG3 H 1 2.341 0.020 . 1 . . . . . 59 GLN HG3 . 52068 1 579 . 1 . 1 59 59 GLN C C 13 175.280 0.3 . 1 . . . . . 59 GLN C . 52068 1 580 . 1 . 1 59 59 GLN CA C 13 55.586 0.3 . 1 . . . . . 59 GLN CA . 52068 1 581 . 1 . 1 59 59 GLN CB C 13 29.392 0.3 . 1 . . . . . 59 GLN CB . 52068 1 582 . 1 . 1 59 59 GLN N N 15 120.185 0.3 . 1 . . . . . 59 GLN N . 52068 1 583 . 1 . 1 60 60 ASN H H 1 8.477 0.020 . 1 . . . . . 60 ASN H . 52068 1 584 . 1 . 1 60 60 ASN HA H 1 4.701 0.020 . 1 . . . . . 60 ASN HA . 52068 1 585 . 1 . 1 60 60 ASN HB2 H 1 2.833 0.020 . 2 . . . . . 60 ASN HB2 . 52068 1 586 . 1 . 1 60 60 ASN HB3 H 1 2.765 0.020 . 2 . . . . . 60 ASN HB3 . 52068 1 587 . 1 . 1 60 60 ASN C C 13 174.845 0.3 . 1 . . . . . 60 ASN C . 52068 1 588 . 1 . 1 60 60 ASN CA C 13 53.056 0.3 . 1 . . . . . 60 ASN CA . 52068 1 589 . 1 . 1 60 60 ASN CB C 13 38.921 0.3 . 1 . . . . . 60 ASN CB . 52068 1 590 . 1 . 1 60 60 ASN N N 15 120.245 0.3 . 1 . . . . . 60 ASN N . 52068 1 591 . 1 . 1 61 61 ASN H H 1 8.465 0.020 . 1 . . . . . 61 ASN H . 52068 1 592 . 1 . 1 61 61 ASN HA H 1 4.645 0.020 . 1 . . . . . 61 ASN HA . 52068 1 593 . 1 . 1 61 61 ASN HB2 H 1 2.821 0.020 . 1 . . . . . 61 ASN HB2 . 52068 1 594 . 1 . 1 61 61 ASN HB3 H 1 2.821 0.020 . 1 . . . . . 61 ASN HB3 . 52068 1 595 . 1 . 1 61 61 ASN C C 13 174.555 0.3 . 1 . . . . . 61 ASN C . 52068 1 596 . 1 . 1 61 61 ASN CA C 13 53.286 0.3 . 1 . . . . . 61 ASN CA . 52068 1 597 . 1 . 1 61 61 ASN CB C 13 38.764 0.3 . 1 . . . . . 61 ASN CB . 52068 1 598 . 1 . 1 61 61 ASN N N 15 119.523 0.3 . 1 . . . . . 61 ASN N . 52068 1 599 . 1 . 1 62 62 LEU H H 1 8.203 0.020 . 1 . . . . . 62 LEU H . 52068 1 600 . 1 . 1 62 62 LEU HA H 1 4.282 0.020 . 1 . . . . . 62 LEU HA . 52068 1 601 . 1 . 1 62 62 LEU HB2 H 1 1.622 0.020 . 1 . . . . . 62 LEU HB2 . 52068 1 602 . 1 . 1 62 62 LEU HB3 H 1 1.622 0.020 . 1 . . . . . 62 LEU HB3 . 52068 1 603 . 1 . 1 62 62 LEU HG H 1 1.594 0.020 . 1 . . . . . 62 LEU HG . 52068 1 604 . 1 . 1 62 62 LEU HD11 H 1 0.836 0.020 . 1 . . . . . 62 LEU HD1 . 52068 1 605 . 1 . 1 62 62 LEU HD12 H 1 0.836 0.020 . 1 . . . . . 62 LEU HD1 . 52068 1 606 . 1 . 1 62 62 LEU HD13 H 1 0.836 0.020 . 1 . . . . . 62 LEU HD1 . 52068 1 607 . 1 . 1 62 62 LEU HD21 H 1 0.905 0.020 . 1 . . . . . 62 LEU HD2 . 52068 1 608 . 1 . 1 62 62 LEU HD22 H 1 0.905 0.020 . 1 . . . . . 62 LEU HD2 . 52068 1 609 . 1 . 1 62 62 LEU HD23 H 1 0.905 0.020 . 1 . . . . . 62 LEU HD2 . 52068 1 610 . 1 . 1 62 62 LEU C C 13 176.114 0.3 . 1 . . . . . 62 LEU C . 52068 1 611 . 1 . 1 62 62 LEU CA C 13 55.298 0.3 . 1 . . . . . 62 LEU CA . 52068 1 612 . 1 . 1 62 62 LEU CB C 13 41.956 0.3 . 1 . . . . . 62 LEU CB . 52068 1 613 . 1 . 1 62 62 LEU CD1 C 13 23.145 0.3 . 1 . . . . . 62 LEU CD1 . 52068 1 614 . 1 . 1 62 62 LEU CD2 C 13 24.857 0.3 . 1 . . . . . 62 LEU CD2 . 52068 1 615 . 1 . 1 62 62 LEU N N 15 121.780 0.3 . 1 . . . . . 62 LEU N . 52068 1 616 . 1 . 1 63 63 GLU H H 1 8.223 0.020 . 1 . . . . . 63 GLU H . 52068 1 617 . 1 . 1 63 63 GLU HB2 H 1 1.914 0.020 . 2 . . . . . 63 GLU HB2 . 52068 1 618 . 1 . 1 63 63 GLU HB3 H 1 1.886 0.020 . 2 . . . . . 63 GLU HB3 . 52068 1 619 . 1 . 1 63 63 GLU HG2 H 1 2.200 0.020 . 2 . . . . . 63 GLU HG2 . 52068 1 620 . 1 . 1 63 63 GLU HG3 H 1 2.123 0.020 . 2 . . . . . 63 GLU HG3 . 52068 1 621 . 1 . 1 63 63 GLU CA C 13 56.560 0.3 . 1 . . . . . 63 GLU CA . 52068 1 622 . 1 . 1 63 63 GLU CB C 13 30.093 0.3 . 1 . . . . . 63 GLU CB . 52068 1 623 . 1 . 1 63 63 GLU CG C 13 36.099 0.3 . 1 . . . . . 63 GLU CG . 52068 1 624 . 1 . 1 63 63 GLU N N 15 120.616 0.3 . 1 . . . . . 63 GLU N . 52068 1 stop_ save_