data_52440 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52440 _Entry.Title ; B19 VP1u receptor-binding domain (RBD) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-05-02 _Entry.Accession_date 2024-05-02 _Entry.Last_release_date 2024-05-02 _Entry.Original_release_date 2024-05-02 _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 'VP1u receptor binding domain from Parvovirus B19' _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 'Maria Luiza' 'Caldas Nogueira' . . . 0000-0003-2548-6564 52440 2 Renuk Lakshmanan . . . . 52440 3 Gwladys Riviere . . . . 52440 4 Mario Mietzsch . . . . 52440 5 Antonette Bennett . . . . 52440 6 Robert Mckenna . . . . 52440 7 Joanna Long . . . . 52440 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52440 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 256 52440 '15N chemical shifts' 78 52440 '1H chemical shifts' 327 52440 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 . . 2024-11-04 2024-05-02 update BMRB 'update entry citation' 52440 1 . . 2024-07-19 2024-05-02 original author 'original release' 52440 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52440 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38904726 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone NMR resonance assignments for the VP1u N-terminal receptor-binding domain of the human parvovirus pathogen B19 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 2 _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 147 _Citation.Page_last 152 _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 'Maria Luiza' 'Caldas Nogueira' . . . . 52440 1 2 Renuk Lakshmanan . . . . 52440 1 3 Gwladys Riviere . . . . 52440 1 4 Mar Mietzsch . . . . 52440 1 5 Antonette Bennett . . . . 52440 1 6 Robert Mckenna . . . . 52440 1 7 Joanna Long . R. . . 52440 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52440 _Assembly.ID 1 _Assembly.Name 'VP1u receptor binding domain' _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 'VP1u receptor biding domain' 1 $entity_1 . . yes native no no . . . 52440 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52440 _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 ; MSKESGKWWESDDEFAKAVY QQFVEFYEKVTGTDLELIQI LKDHYNISLDNPLENPSSLF DLVARIKNNLKNSPDLYSHH FQSHGQLSDHLEHHHHHH ; _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 98 _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 . 52440 1 2 . SER . 52440 1 3 . LYS . 52440 1 4 . GLU . 52440 1 5 . SER . 52440 1 6 . GLY . 52440 1 7 . LYS . 52440 1 8 . TRP . 52440 1 9 . TRP . 52440 1 10 . GLU . 52440 1 11 . SER . 52440 1 12 . ASP . 52440 1 13 . ASP . 52440 1 14 . GLU . 52440 1 15 . PHE . 52440 1 16 . ALA . 52440 1 17 . LYS . 52440 1 18 . ALA . 52440 1 19 . VAL . 52440 1 20 . TYR . 52440 1 21 . GLN . 52440 1 22 . GLN . 52440 1 23 . PHE . 52440 1 24 . VAL . 52440 1 25 . GLU . 52440 1 26 . PHE . 52440 1 27 . TYR . 52440 1 28 . GLU . 52440 1 29 . LYS . 52440 1 30 . VAL . 52440 1 31 . THR . 52440 1 32 . GLY . 52440 1 33 . THR . 52440 1 34 . ASP . 52440 1 35 . LEU . 52440 1 36 . GLU . 52440 1 37 . LEU . 52440 1 38 . ILE . 52440 1 39 . GLN . 52440 1 40 . ILE . 52440 1 41 . LEU . 52440 1 42 . LYS . 52440 1 43 . ASP . 52440 1 44 . HIS . 52440 1 45 . TYR . 52440 1 46 . ASN . 52440 1 47 . ILE . 52440 1 48 . SER . 52440 1 49 . LEU . 52440 1 50 . ASP . 52440 1 51 . ASN . 52440 1 52 . PRO . 52440 1 53 . LEU . 52440 1 54 . GLU . 52440 1 55 . ASN . 52440 1 56 . PRO . 52440 1 57 . SER . 52440 1 58 . SER . 52440 1 59 . LEU . 52440 1 60 . PHE . 52440 1 61 . ASP . 52440 1 62 . LEU . 52440 1 63 . VAL . 52440 1 64 . ALA . 52440 1 65 . ARG . 52440 1 66 . ILE . 52440 1 67 . LYS . 52440 1 68 . ASN . 52440 1 69 . ASN . 52440 1 70 . LEU . 52440 1 71 . LYS . 52440 1 72 . ASN . 52440 1 73 . SER . 52440 1 74 . PRO . 52440 1 75 . ASP . 52440 1 76 . LEU . 52440 1 77 . TYR . 52440 1 78 . SER . 52440 1 79 . HIS . 52440 1 80 . HIS . 52440 1 81 . PHE . 52440 1 82 . GLN . 52440 1 83 . SER . 52440 1 84 . HIS . 52440 1 85 . GLY . 52440 1 86 . GLN . 52440 1 87 . LEU . 52440 1 88 . SER . 52440 1 89 . ASP . 52440 1 90 . HIS . 52440 1 91 . LEU . 52440 1 92 . GLU . 52440 1 93 . HIS . 52440 1 94 . HIS . 52440 1 95 . HIS . 52440 1 96 . HIS . 52440 1 97 . HIS . 52440 1 98 . HIS . 52440 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 52440 1 . SER 2 2 52440 1 . LYS 3 3 52440 1 . GLU 4 4 52440 1 . SER 5 5 52440 1 . GLY 6 6 52440 1 . LYS 7 7 52440 1 . TRP 8 8 52440 1 . TRP 9 9 52440 1 . GLU 10 10 52440 1 . SER 11 11 52440 1 . ASP 12 12 52440 1 . ASP 13 13 52440 1 . GLU 14 14 52440 1 . PHE 15 15 52440 1 . ALA 16 16 52440 1 . LYS 17 17 52440 1 . ALA 18 18 52440 1 . VAL 19 19 52440 1 . TYR 20 20 52440 1 . GLN 21 21 52440 1 . GLN 22 22 52440 1 . PHE 23 23 52440 1 . VAL 24 24 52440 1 . GLU 25 25 52440 1 . PHE 26 26 52440 1 . TYR 27 27 52440 1 . GLU 28 28 52440 1 . LYS 29 29 52440 1 . VAL 30 30 52440 1 . THR 31 31 52440 1 . GLY 32 32 52440 1 . THR 33 33 52440 1 . ASP 34 34 52440 1 . LEU 35 35 52440 1 . GLU 36 36 52440 1 . LEU 37 37 52440 1 . ILE 38 38 52440 1 . GLN 39 39 52440 1 . ILE 40 40 52440 1 . LEU 41 41 52440 1 . LYS 42 42 52440 1 . ASP 43 43 52440 1 . HIS 44 44 52440 1 . TYR 45 45 52440 1 . ASN 46 46 52440 1 . ILE 47 47 52440 1 . SER 48 48 52440 1 . LEU 49 49 52440 1 . ASP 50 50 52440 1 . ASN 51 51 52440 1 . PRO 52 52 52440 1 . LEU 53 53 52440 1 . GLU 54 54 52440 1 . ASN 55 55 52440 1 . PRO 56 56 52440 1 . SER 57 57 52440 1 . SER 58 58 52440 1 . LEU 59 59 52440 1 . PHE 60 60 52440 1 . ASP 61 61 52440 1 . LEU 62 62 52440 1 . VAL 63 63 52440 1 . ALA 64 64 52440 1 . ARG 65 65 52440 1 . ILE 66 66 52440 1 . LYS 67 67 52440 1 . ASN 68 68 52440 1 . ASN 69 69 52440 1 . LEU 70 70 52440 1 . LYS 71 71 52440 1 . ASN 72 72 52440 1 . SER 73 73 52440 1 . PRO 74 74 52440 1 . ASP 75 75 52440 1 . LEU 76 76 52440 1 . TYR 77 77 52440 1 . SER 78 78 52440 1 . HIS 79 79 52440 1 . HIS 80 80 52440 1 . PHE 81 81 52440 1 . GLN 82 82 52440 1 . SER 83 83 52440 1 . HIS 84 84 52440 1 . GLY 85 85 52440 1 . GLN 86 86 52440 1 . LEU 87 87 52440 1 . SER 88 88 52440 1 . ASP 89 89 52440 1 . HIS 90 90 52440 1 . LEU 91 91 52440 1 . GLU 92 92 52440 1 . HIS 93 93 52440 1 . HIS 94 94 52440 1 . HIS 95 95 52440 1 . HIS 96 96 52440 1 . HIS 97 97 52440 1 . HIS 98 98 52440 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 52440 _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 . 10798 organism . 'Human parvovirus B19' 'Human parvovirus B19' . . Viruses . Erythroparvovirus 'Erythroparvovirus primate1' . . . . . . . . . . . . . 52440 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 52440 _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 . . pET30 . . . 52440 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52440 _Sample.ID 1 _Sample.Name 'B19 VP1u receptor binding domain' _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 'VP1u receptor binding domain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 450 300 600 uM . . . . 52440 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 52440 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52440 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52440 1 5 arginine 'natural abundance' . . . . . . 25 . . mM . . . . 52440 1 6 'Glutamic acid' 'natural abundance' . . . . . . 25 . . mM . . . . 52440 1 7 'Trimethylsilylpropanoic acid' 'natural abundance' . . . . . . 112 . . uM . . . . 52440 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 52440 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'VP1u receptor binding domain' _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 pH 6.5 . pH 52440 1 pressure 1 . atm 52440 1 temperature 298 . K 52440 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52440 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52440 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 52440 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Cryo 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52440 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52440 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52440 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52440 1 4 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52440 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52440 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52440 1 7 '3D HNCOCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52440 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52440 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 52440 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Trimethylsilylpropanoic acid' _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 H 1 TSP 'methyl carbon' . . . . ppm 0 internal direct 1 . . . . . 52440 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 52440 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RBDstarCH _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52440 1 2 '3D CBCA(CO)NH' . . . 52440 1 3 '3D HNCACB' . . . 52440 1 4 '3D HNCACO' . . . 52440 1 5 '3D HNCO' . . . 52440 1 6 '3D HNCA' . . . 52440 1 7 '3D HNCOCA' . . . 52440 1 8 '3D HBHA(CO)NH' . . . 52440 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 . . 52440 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 LYS HA H 1 4.346416445 0 . 1 . . . . . 3 LYS HA . 52440 1 2 . 1 . 1 3 3 LYS HB2 H 1 1.877745497 0 . 2 . . . . . 3 LYS HB . 52440 1 3 . 1 . 1 3 3 LYS HB3 H 1 1.877745497 0 . 2 . . . . . 3 LYS HB . 52440 1 4 . 1 . 1 3 3 LYS C C 13 176.5368444 0 . 1 . . . . . 3 LYS C . 52440 1 5 . 1 . 1 3 3 LYS CA C 13 56.32872924 0 . 1 . . . . . 3 LYS CA . 52440 1 6 . 1 . 1 3 3 LYS CB C 13 32.69984508 0 . 1 . . . . . 3 LYS CB . 52440 1 7 . 1 . 1 4 4 GLU H H 1 8.646886745 0 . 1 . . . . . 4 GLU H . 52440 1 8 . 1 . 1 4 4 GLU HA H 1 4.294280398 0 . 1 . . . . . 4 GLU HA . 52440 1 9 . 1 . 1 4 4 GLU HB2 H 1 2.038735879 0 . 2 . . . . . 4 GLU HB2 . 52440 1 10 . 1 . 1 4 4 GLU HB3 H 1 1.917135119 0 . 2 . . . . . 4 GLU HB3 . 52440 1 11 . 1 . 1 4 4 GLU HG2 H 1 2.291444528 0 . 2 . . . . . 4 GLU HG# . 52440 1 12 . 1 . 1 4 4 GLU HG3 H 1 2.291444528 0 . 2 . . . . . 4 GLU HG# . 52440 1 13 . 1 . 1 4 4 GLU C C 13 176.525061 0 . 1 . . . . . 4 GLU C . 52440 1 14 . 1 . 1 4 4 GLU CA C 13 57.01382924 0 . 1 . . . . . 4 GLU CA . 52440 1 15 . 1 . 1 4 4 GLU CB C 13 29.76814498 0 . 1 . . . . . 4 GLU CB . 52440 1 16 . 1 . 1 4 4 GLU N N 15 121.9586622 0 . 1 . . . . . 4 GLU N . 52440 1 17 . 1 . 1 5 5 SER H H 1 8.340018109 0 . 1 . . . . . 5 SER H . 52440 1 18 . 1 . 1 5 5 SER HA H 1 4.448020652 0 . 1 . . . . . 5 SER HA . 52440 1 19 . 1 . 1 5 5 SER HB2 H 1 3.865765489 0 . 2 . . . . . 5 SER HB . 52440 1 20 . 1 . 1 5 5 SER HB3 H 1 3.865765489 0 . 2 . . . . . 5 SER HB . 52440 1 21 . 1 . 1 5 5 SER C C 13 174.9404275 0 . 1 . . . . . 5 SER C . 52440 1 22 . 1 . 1 5 5 SER CA C 13 58.44325222 0 . 1 . . . . . 5 SER CA . 52440 1 23 . 1 . 1 5 5 SER CB C 13 63.7335375 0 . 1 . . . . . 5 SER CB . 52440 1 24 . 1 . 1 5 5 SER N N 15 116.6589985 0 . 1 . . . . . 5 SER N . 52440 1 25 . 1 . 1 6 6 GLY H H 1 8.308756168 0 . 1 . . . . . 6 GLY H . 52440 1 26 . 1 . 1 6 6 GLY HA2 H 1 3.928170695 0 . 2 . . . . . 6 GLY HA2 . 52440 1 27 . 1 . 1 6 6 GLY HA3 H 1 3.857048137 0 . 2 . . . . . 6 GLY HA3 . 52440 1 28 . 1 . 1 6 6 GLY C C 13 173.9335123 0 . 1 . . . . . 6 GLY C . 52440 1 29 . 1 . 1 6 6 GLY CA C 13 45.26394128 0 . 1 . . . . . 6 GLY CA . 52440 1 30 . 1 . 1 6 6 GLY N N 15 110.5488937 0 . 1 . . . . . 6 GLY N . 52440 1 31 . 1 . 1 7 7 LYS H H 1 8.361945331 0 . 1 . . . . . 7 LYS H . 52440 1 32 . 1 . 1 7 7 LYS HA H 1 4.390962464 0 . 1 . . . . . 7 LYS HA . 52440 1 33 . 1 . 1 7 7 LYS HB2 H 1 2.077834899 0 . 2 . . . . . 7 LYS HB2 . 52440 1 34 . 1 . 1 7 7 LYS C C 13 176.1318965 0 . 1 . . . . . 7 LYS C . 52440 1 35 . 1 . 1 7 7 LYS CA C 13 55.71887378 0 . 1 . . . . . 7 LYS CA . 52440 1 36 . 1 . 1 7 7 LYS CB C 13 29.29661244 0 . 1 . . . . . 7 LYS CB . 52440 1 37 . 1 . 1 7 7 LYS N N 15 119.9067044 0 . 1 . . . . . 7 LYS N . 52440 1 38 . 1 . 1 8 8 TRP HA H 1 4.237685116 0 . 1 . . . . . 8 TRP HA . 52440 1 39 . 1 . 1 8 8 TRP HB2 H 1 3.381653984 0 . 2 . . . . . 8 TRP HB# . 52440 1 40 . 1 . 1 8 8 TRP HB3 H 1 3.381653984 0 . 2 . . . . . 8 TRP HB# . 52440 1 41 . 1 . 1 8 8 TRP C C 13 177.2039629 0 . 1 . . . . . 8 TRP C . 52440 1 42 . 1 . 1 8 8 TRP CA C 13 58.4781782 0 . 1 . . . . . 8 TRP CA . 52440 1 43 . 1 . 1 8 8 TRP CB C 13 27.6798505 0 . 1 . . . . . 8 TRP CB . 52440 1 44 . 1 . 1 9 9 TRP H H 1 6.214268635 0 . 1 . . . . . 9 TRP H . 52440 1 45 . 1 . 1 9 9 TRP HA H 1 3.99199631 0 . 1 . . . . . 9 TRP HA . 52440 1 46 . 1 . 1 9 9 TRP HB2 H 1 2.159581509 0 . 2 . . . . . 9 TRP HB2 . 52440 1 47 . 1 . 1 9 9 TRP HB3 H 1 2.159581509 0 . 2 . . . . . 9 TRP HB3 . 52440 1 48 . 1 . 1 9 9 TRP C C 13 174.7071673 0 . 1 . . . . . 9 TRP C . 52440 1 49 . 1 . 1 9 9 TRP CA C 13 58.84608186 0 . 1 . . . . . 9 TRP CA . 52440 1 50 . 1 . 1 9 9 TRP CB C 13 26.67448819 0 . 1 . . . . . 9 TRP CB . 52440 1 51 . 1 . 1 9 9 TRP N N 15 117.4301019 0 . 1 . . . . . 9 TRP N . 52440 1 52 . 1 . 1 10 10 GLU H H 1 6.768724281 0 . 1 . . . . . 10 GLU H . 52440 1 53 . 1 . 1 10 10 GLU HA H 1 4.185360085 0 . 1 . . . . . 10 GLU HA . 52440 1 54 . 1 . 1 10 10 GLU HB2 H 1 1.947499858 0 . 2 . . . . . 10 GLU HB2 . 52440 1 55 . 1 . 1 10 10 GLU HB3 H 1 1.345546008 0 . 2 . . . . . 10 GLU HB3 . 52440 1 56 . 1 . 1 10 10 GLU C C 13 175.5252837 0 . 1 . . . . . 10 GLU C . 52440 1 57 . 1 . 1 10 10 GLU CA C 13 55.22429925 0 . 1 . . . . . 10 GLU CA . 52440 1 58 . 1 . 1 10 10 GLU CB C 13 29.1960411 0 . 1 . . . . . 10 GLU CB . 52440 1 59 . 1 . 1 10 10 GLU N N 15 120.3964321 0 . 1 . . . . . 10 GLU N . 52440 1 60 . 1 . 1 11 11 SER H H 1 7.084101544 0 . 1 . . . . . 11 SER H . 52440 1 61 . 1 . 1 11 11 SER HA H 1 4.405325386 0 . 1 . . . . . 11 SER HA . 52440 1 62 . 1 . 1 11 11 SER HB2 H 1 4.044657474 0 . 2 . . . . . 11 SER HB2 . 52440 1 63 . 1 . 1 11 11 SER HB3 H 1 3.791300087 0 . 2 . . . . . 11 SER HB3 . 52440 1 64 . 1 . 1 11 11 SER C C 13 173.4646304 0 . 1 . . . . . 11 SER C . 52440 1 65 . 1 . 1 11 11 SER CA C 13 57.72701638 0 . 1 . . . . . 11 SER CA . 52440 1 66 . 1 . 1 11 11 SER CB C 13 64.68875152 0 . 1 . . . . . 11 SER CB . 52440 1 67 . 1 . 1 11 11 SER N N 15 114.7726569 0 . 1 . . . . . 11 SER N . 52440 1 68 . 1 . 1 12 12 ASP H H 1 8.511250414 0 . 1 . . . . . 12 ASP H . 52440 1 69 . 1 . 1 12 12 ASP HA H 1 4.729614379 0 . 1 . . . . . 12 ASP HA . 52440 1 70 . 1 . 1 12 12 ASP HB2 H 1 2.757894493 0 . 2 . . . . . 12 ASP HB2 . 52440 1 71 . 1 . 1 12 12 ASP HB3 H 1 2.66911109 0 . 2 . . . . . 12 ASP HB3 . 52440 1 72 . 1 . 1 12 12 ASP C C 13 175.6449309 0 . 1 . . . . . 12 ASP C . 52440 1 73 . 1 . 1 12 12 ASP CA C 13 53.72266898 0 . 1 . . . . . 12 ASP CA . 52440 1 74 . 1 . 1 12 12 ASP CB C 13 40.52714357 0 . 1 . . . . . 12 ASP CB . 52440 1 75 . 1 . 1 12 12 ASP N N 15 120.9660871 0 . 1 . . . . . 12 ASP N . 52440 1 76 . 1 . 1 13 13 ASP H H 1 7.977414468 0 . 1 . . . . . 13 ASP H . 52440 1 77 . 1 . 1 13 13 ASP HA H 1 4.526441629 0 . 1 . . . . . 13 ASP HA . 52440 1 78 . 1 . 1 13 13 ASP HB2 H 1 2.821954479 0 . 2 . . . . . 13 ASP HB# . 52440 1 79 . 1 . 1 13 13 ASP HB3 H 1 2.821954479 0 . 2 . . . . . 13 ASP HB# . 52440 1 80 . 1 . 1 13 13 ASP C C 13 176.4239693 0 . 1 . . . . . 13 ASP C . 52440 1 81 . 1 . 1 13 13 ASP CA C 13 54.49499387 0 . 1 . . . . . 13 ASP CA . 52440 1 82 . 1 . 1 13 13 ASP CB C 13 42.7107136 0 . 1 . . . . . 13 ASP CB . 52440 1 83 . 1 . 1 13 13 ASP N N 15 121.4319231 0 . 1 . . . . . 13 ASP N . 52440 1 84 . 1 . 1 14 14 GLU H H 1 9.001404773 0 . 1 . . . . . 14 GLU H . 52440 1 85 . 1 . 1 14 14 GLU HA H 1 3.981273077 0 . 1 . . . . . 14 GLU HA . 52440 1 86 . 1 . 1 14 14 GLU HB2 H 1 2.064916054 0 . 2 . . . . . 14 GLU HB# . 52440 1 87 . 1 . 1 14 14 GLU HB3 H 1 2.064916054 0 . 2 . . . . . 14 GLU HB# . 52440 1 88 . 1 . 1 14 14 GLU C C 13 178.7161068 0 . 1 . . . . . 14 GLU C . 52440 1 89 . 1 . 1 14 14 GLU CA C 13 59.79924631 0 . 1 . . . . . 14 GLU CA . 52440 1 90 . 1 . 1 14 14 GLU CB C 13 29.69658453 0 . 1 . . . . . 14 GLU CB . 52440 1 91 . 1 . 1 14 14 GLU N N 15 125.071778 0 . 1 . . . . . 14 GLU N . 52440 1 92 . 1 . 1 15 15 PHE H H 1 8.421861542 0 . 1 . . . . . 15 PHE H . 52440 1 93 . 1 . 1 15 15 PHE HA H 1 4.411399382 0 . 1 . . . . . 15 PHE HA . 52440 1 94 . 1 . 1 15 15 PHE HB2 H 1 3.291841147 0 . 2 . . . . . 15 PHE HB# . 52440 1 95 . 1 . 1 15 15 PHE HB3 H 1 3.291841147 0 . 2 . . . . . 15 PHE HB# . 52440 1 96 . 1 . 1 15 15 PHE C C 13 177.3797936 0 . 1 . . . . . 15 PHE C . 52440 1 97 . 1 . 1 15 15 PHE CA C 13 61.23082037 0 . 1 . . . . . 15 PHE CA . 52440 1 98 . 1 . 1 15 15 PHE CB C 13 38.20582277 0 . 1 . . . . . 15 PHE CB . 52440 1 99 . 1 . 1 15 15 PHE N N 15 121.2239851 0 . 1 . . . . . 15 PHE N . 52440 1 100 . 1 . 1 16 16 ALA H H 1 8.089968766 0 . 1 . . . . . 16 ALA H . 52440 1 101 . 1 . 1 16 16 ALA HA H 1 4.190423335 0 . 1 . . . . . 16 ALA HA . 52440 1 102 . 1 . 1 16 16 ALA HB1 H 1 1.852601337 0 . 1 . . . . . 16 ALA HB . 52440 1 103 . 1 . 1 16 16 ALA HB2 H 1 1.852601337 0 . 1 . . . . . 16 ALA HB . 52440 1 104 . 1 . 1 16 16 ALA HB3 H 1 1.852601337 0 . 1 . . . . . 16 ALA HB . 52440 1 105 . 1 . 1 16 16 ALA C C 13 180.0758641 0 . 1 . . . . . 16 ALA C . 52440 1 106 . 1 . 1 16 16 ALA CA C 13 55.22429925 0 . 1 . . . . . 16 ALA CA . 52440 1 107 . 1 . 1 16 16 ALA CB C 13 18.84413815 0 . 1 . . . . . 16 ALA CB . 52440 1 108 . 1 . 1 16 16 ALA N N 15 123.7536914 0 . 1 . . . . . 16 ALA N . 52440 1 109 . 1 . 1 17 17 LYS H H 1 8.288867367 0 . 1 . . . . . 17 LYS H . 52440 1 110 . 1 . 1 17 17 LYS HA H 1 4.182130749 0 . 1 . . . . . 17 LYS HA . 52440 1 111 . 1 . 1 17 17 LYS HB2 H 1 1.881167814 0 . 2 . . . . . 17 LYS HB# . 52440 1 112 . 1 . 1 17 17 LYS HB3 H 1 1.881167814 0 . 2 . . . . . 17 LYS HB# . 52440 1 113 . 1 . 1 17 17 LYS C C 13 179.4435005 0 . 1 . . . . . 17 LYS C . 52440 1 114 . 1 . 1 17 17 LYS CA C 13 59.77044399 0 . 1 . . . . . 17 LYS CA . 52440 1 115 . 1 . 1 17 17 LYS CB C 13 32.19930166 0 . 1 . . . . . 17 LYS CB . 52440 1 116 . 1 . 1 17 17 LYS N N 15 116.0370081 0 . 1 . . . . . 17 LYS N . 52440 1 117 . 1 . 1 18 18 ALA H H 1 7.819807049 0 . 1 . . . . . 18 ALA H . 52440 1 118 . 1 . 1 18 18 ALA HA H 1 4.29959293 0 . 1 . . . . . 18 ALA HA . 52440 1 119 . 1 . 1 18 18 ALA HB1 H 1 1.602221713 0 . 1 . . . . . 18 ALA HB . 52440 1 120 . 1 . 1 18 18 ALA HB2 H 1 1.602221713 0 . 1 . . . . . 18 ALA HB . 52440 1 121 . 1 . 1 18 18 ALA HB3 H 1 1.602221713 0 . 1 . . . . . 18 ALA HB . 52440 1 122 . 1 . 1 18 18 ALA C C 13 180.9964944 0 . 1 . . . . . 18 ALA C . 52440 1 123 . 1 . 1 18 18 ALA CA C 13 55.22429925 0 . 1 . . . . . 18 ALA CA . 52440 1 124 . 1 . 1 18 18 ALA CB C 13 17.6835423 0 . 1 . . . . . 18 ALA CB . 52440 1 125 . 1 . 1 18 18 ALA N N 15 122.3601189 0 . 1 . . . . . 18 ALA N . 52440 1 126 . 1 . 1 19 19 VAL H H 1 8.223301145 0 . 1 . . . . . 19 VAL H . 52440 1 127 . 1 . 1 19 19 VAL HA H 1 3.000864875 0 . 1 . . . . . 19 VAL HA . 52440 1 128 . 1 . 1 19 19 VAL HB H 1 2.306312605 0 . 1 . . . . . 19 VAL HB . 52440 1 129 . 1 . 1 19 19 VAL C C 13 178.5754423 0 . 1 . . . . . 19 VAL C . 52440 1 130 . 1 . 1 19 19 VAL CA C 13 66.73679805 0 . 1 . . . . . 19 VAL CA . 52440 1 131 . 1 . 1 19 19 VAL CB C 13 31.19821481 0 . 1 . . . . . 19 VAL CB . 52440 1 132 . 1 . 1 19 19 VAL N N 15 121.5079322 0 . 1 . . . . . 19 VAL N . 52440 1 133 . 1 . 1 20 20 TYR H H 1 8.824098229 0 . 1 . . . . . 20 TYR H . 52440 1 134 . 1 . 1 20 20 TYR HA H 1 4.494608702 0 . 1 . . . . . 20 TYR HA . 52440 1 135 . 1 . 1 20 20 TYR C C 13 176.9109118 0 . 1 . . . . . 20 TYR C . 52440 1 136 . 1 . 1 20 20 TYR CA C 13 61.89571264 0 . 1 . . . . . 20 TYR CA . 52440 1 137 . 1 . 1 20 20 TYR CB C 13 37.70527934 0 . 1 . . . . . 20 TYR CB . 52440 1 138 . 1 . 1 20 20 TYR N N 15 120.4031183 0 . 1 . . . . . 20 TYR N . 52440 1 139 . 1 . 1 21 21 GLN H H 1 8.439900071 0 . 1 . . . . . 21 GLN H . 52440 1 140 . 1 . 1 21 21 GLN HA H 1 3.902838585 0 . 1 . . . . . 21 GLN HA . 52440 1 141 . 1 . 1 21 21 GLN HB2 H 1 2.297645973 0 . 2 . . . . . 21 GLN HB2 . 52440 1 142 . 1 . 1 21 21 GLN HB3 H 1 2.182117919 0 . 2 . . . . . 21 GLN HB3 . 52440 1 143 . 1 . 1 21 21 GLN C C 13 178.3175573 0 . 1 . . . . . 21 GLN C . 52440 1 144 . 1 . 1 21 21 GLN CA C 13 58.72810324 0 . 1 . . . . . 21 GLN CA . 52440 1 145 . 1 . 1 21 21 GLN CB C 13 27.69441082 0 . 1 . . . . . 21 GLN CB . 52440 1 146 . 1 . 1 21 21 GLN N N 15 117.2396058 0 . 1 . . . . . 21 GLN N . 52440 1 147 . 1 . 1 22 22 GLN H H 1 7.874524015 0 . 1 . . . . . 22 GLN H . 52440 1 148 . 1 . 1 22 22 GLN HA H 1 3.81260244 0 . 1 . . . . . 22 GLN HA . 52440 1 149 . 1 . 1 22 22 GLN HB2 H 1 2.095143385 0 . 2 . . . . . 22 GLN HB# . 52440 1 150 . 1 . 1 22 22 GLN HB3 H 1 2.095143385 0 . 2 . . . . . 22 GLN HB# . 52440 1 151 . 1 . 1 22 22 GLN C C 13 177.0046882 0 . 1 . . . . . 22 GLN C . 52440 1 152 . 1 . 1 22 22 GLN CA C 13 58.72805162 0 . 1 . . . . . 22 GLN CA . 52440 1 153 . 1 . 1 22 22 GLN CB C 13 28.69549768 0 . 1 . . . . . 22 GLN CB . 52440 1 154 . 1 . 1 22 22 GLN N N 15 120.0519616 0 . 1 . . . . . 22 GLN N . 52440 1 155 . 1 . 1 23 23 PHE H H 1 8.563575874 0 . 1 . . . . . 23 PHE H . 52440 1 156 . 1 . 1 23 23 PHE HA H 1 3.914884431 0 . 1 . . . . . 23 PHE HA . 52440 1 157 . 1 . 1 23 23 PHE HB2 H 1 2.903919209 0 . 2 . . . . . 23 PHE HB# . 52440 1 158 . 1 . 1 23 23 PHE HB3 H 1 2.903919209 0 . 2 . . . . . 23 PHE HB# . 52440 1 159 . 1 . 1 23 23 PHE C C 13 175.2932695 0 . 1 . . . . . 23 PHE C . 52440 1 160 . 1 . 1 23 23 PHE CA C 13 63.23299407 0 . 1 . . . . . 23 PHE CA . 52440 1 161 . 1 . 1 23 23 PHE CB C 13 37.70527934 0 . 1 . . . . . 23 PHE CB . 52440 1 162 . 1 . 1 23 23 PHE N N 15 118.677023 0 . 1 . . . . . 23 PHE N . 52440 1 163 . 1 . 1 24 24 VAL H H 1 8.566476021 0 . 1 . . . . . 24 VAL H . 52440 1 164 . 1 . 1 24 24 VAL HA H 1 2.919509816 0 . 1 . . . . . 24 VAL HA . 52440 1 165 . 1 . 1 24 24 VAL HB H 1 1.964734999 0 . 1 . . . . . 24 VAL HB . 52440 1 166 . 1 . 1 24 24 VAL C C 13 177.4867661 0 . 1 . . . . . 24 VAL C . 52440 1 167 . 1 . 1 24 24 VAL CA C 13 67.55072612 0 . 1 . . . . . 24 VAL CA . 52440 1 168 . 1 . 1 24 24 VAL CB C 13 31.1998219 0 . 1 . . . . . 24 VAL CB . 52440 1 169 . 1 . 1 24 24 VAL N N 15 120.1504321 0 . 1 . . . . . 24 VAL N . 52440 1 170 . 1 . 1 25 25 GLU H H 1 7.800684315 0 . 1 . . . . . 25 GLU H . 52440 1 171 . 1 . 1 25 25 GLU HA H 1 4.040680303 0 . 1 . . . . . 25 GLU HA . 52440 1 172 . 1 . 1 25 25 GLU HB2 H 1 2.101159747 0 . 2 . . . . . 25 GLU HB# . 52440 1 173 . 1 . 1 25 25 GLU HB3 H 1 2.101159747 0 . 2 . . . . . 25 GLU HB# . 52440 1 174 . 1 . 1 25 25 GLU C C 13 180.1930845 0 . 1 . . . . . 25 GLU C . 52440 1 175 . 1 . 1 25 25 GLU CA C 13 59.22864666 0 . 1 . . . . . 25 GLU CA . 52440 1 176 . 1 . 1 25 25 GLU CB C 13 29.1960411 0 . 1 . . . . . 25 GLU CB . 52440 1 177 . 1 . 1 25 25 GLU N N 15 118.4582812 0 . 1 . . . . . 25 GLU N . 52440 1 178 . 1 . 1 26 26 PHE H H 1 8.611813382 0 . 1 . . . . . 26 PHE H . 52440 1 179 . 1 . 1 26 26 PHE HA H 1 4.479897343 0 . 1 . . . . . 26 PHE HA . 52440 1 180 . 1 . 1 26 26 PHE HB2 H 1 3.088061566 0 . 2 . . . . . 26 PHE HB2 . 52440 1 181 . 1 . 1 26 26 PHE HB3 H 1 2.772209443 0 . 2 . . . . . 26 PHE HB3 . 52440 1 182 . 1 . 1 26 26 PHE C C 13 176.9177997 0 . 1 . . . . . 26 PHE C . 52440 1 183 . 1 . 1 26 26 PHE CA C 13 57.22609459 0 . 1 . . . . . 26 PHE CA . 52440 1 184 . 1 . 1 26 26 PHE CB C 13 37.20473592 0 . 1 . . . . . 26 PHE CB . 52440 1 185 . 1 . 1 26 26 PHE N N 15 119.8230282 0 . 1 . . . . . 26 PHE N . 52440 1 186 . 1 . 1 27 27 TYR H H 1 9.285136503 0 . 1 . . . . . 27 TYR H . 52440 1 187 . 1 . 1 27 27 TYR HA H 1 3.543266952 0 . 1 . . . . . 27 TYR HA . 52440 1 188 . 1 . 1 27 27 TYR HB2 H 1 2.579050912 0 . 1 . . . . . 27 TYR HB2 . 52440 1 189 . 1 . 1 27 27 TYR C C 13 179.3588189 0 . 1 . . . . . 27 TYR C . 52440 1 190 . 1 . 1 27 27 TYR CA C 13 62.23190722 0 . 1 . . . . . 27 TYR CA . 52440 1 191 . 1 . 1 27 27 TYR CB C 13 38.20582277 0 . 1 . . . . . 27 TYR CB . 52440 1 192 . 1 . 1 27 27 TYR N N 15 120.9738339 0 . 1 . . . . . 27 TYR N . 52440 1 193 . 1 . 1 28 28 GLU H H 1 8.886918012 0 . 1 . . . . . 28 GLU H . 52440 1 194 . 1 . 1 28 28 GLU HA H 1 3.828345403 0 . 1 . . . . . 28 GLU HA . 52440 1 195 . 1 . 1 28 28 GLU HB2 H 1 2.260252496 0 . 2 . . . . . 28 GLU HB2 . 52440 1 196 . 1 . 1 28 28 GLU HB3 H 1 1.563012079 0 . 2 . . . . . 28 GLU HB3 . 52440 1 197 . 1 . 1 28 28 GLU C C 13 179.0027384 0 . 1 . . . . . 28 GLU C . 52440 1 198 . 1 . 1 28 28 GLU CA C 13 59.72919009 0 . 1 . . . . . 28 GLU CA . 52440 1 199 . 1 . 1 28 28 GLU CB C 13 28.93302849 0 . 1 . . . . . 28 GLU CB . 52440 1 200 . 1 . 1 28 28 GLU N N 15 121.7453409 0 . 1 . . . . . 28 GLU N . 52440 1 201 . 1 . 1 29 29 LYS H H 1 7.813325161 0 . 1 . . . . . 29 LYS H . 52440 1 202 . 1 . 1 29 29 LYS HA H 1 4.136096282 0 . 1 . . . . . 29 LYS HA . 52440 1 203 . 1 . 1 29 29 LYS HB2 H 1 2.125764586 0 . 2 . . . . . 29 LYS HB# . 52440 1 204 . 1 . 1 29 29 LYS HB3 H 1 2.125764586 0 . 2 . . . . . 29 LYS HB# . 52440 1 205 . 1 . 1 29 29 LYS C C 13 179.4485018 0 . 1 . . . . . 29 LYS C . 52440 1 206 . 1 . 1 29 29 LYS CA C 13 59.22864666 0 . 1 . . . . . 29 LYS CA . 52440 1 207 . 1 . 1 29 29 LYS CB C 13 32.34633189 0 . 1 . . . . . 29 LYS CB . 52440 1 208 . 1 . 1 29 29 LYS N N 15 119.5000448 0 . 1 . . . . . 29 LYS N . 52440 1 209 . 1 . 1 30 30 VAL H H 1 8.186802037 0 . 1 . . . . . 30 VAL H . 52440 1 210 . 1 . 1 30 30 VAL HA H 1 4.13708897 0 . 1 . . . . . 30 VAL HA . 52440 1 211 . 1 . 1 30 30 VAL HB H 1 2.113482445 0 . 1 . . . . . 30 VAL HB . 52440 1 212 . 1 . 1 30 30 VAL C C 13 176.7261735 0 . 1 . . . . . 30 VAL C . 52440 1 213 . 1 . 1 30 30 VAL CA C 13 63.6360961 0 . 1 . . . . . 30 VAL CA . 52440 1 214 . 1 . 1 30 30 VAL CB C 13 31.69875823 0 . 1 . . . . . 30 VAL CB . 52440 1 215 . 1 . 1 30 30 VAL N N 15 112.0708511 0 . 1 . . . . . 30 VAL N . 52440 1 216 . 1 . 1 31 31 THR H H 1 7.520499565 0 . 1 . . . . . 31 THR H . 52440 1 217 . 1 . 1 31 31 THR HA H 1 4.17018675 0 . 1 . . . . . 31 THR HA . 52440 1 218 . 1 . 1 31 31 THR HB H 1 3.744809459 0 . 1 . . . . . 31 THR HB . 52440 1 219 . 1 . 1 31 31 THR C C 13 175.8028231 0 . 1 . . . . . 31 THR C . 52440 1 220 . 1 . 1 31 31 THR CA C 13 63.14878246 0 . 1 . . . . . 31 THR CA . 52440 1 221 . 1 . 1 31 31 THR CB C 13 69.23951518 0 . 1 . . . . . 31 THR CB . 52440 1 222 . 1 . 1 31 31 THR N N 15 109.1529075 0 . 1 . . . . . 31 THR N . 52440 1 223 . 1 . 1 32 32 GLY H H 1 7.626656381 0 . 1 . . . . . 32 GLY H . 52440 1 224 . 1 . 1 32 32 GLY HA2 H 1 3.892823332 0 . 2 . . . . . 32 GLY HA# . 52440 1 225 . 1 . 1 32 32 GLY HA3 H 1 3.892823332 0 . 2 . . . . . 32 GLY HA# . 52440 1 226 . 1 . 1 32 32 GLY C C 13 174.8986243 0 . 1 . . . . . 32 GLY C . 52440 1 227 . 1 . 1 32 32 GLY CA C 13 47.71614786 0 . 1 . . . . . 32 GLY CA . 52440 1 228 . 1 . 1 32 32 GLY N N 15 109.4751817 0 . 1 . . . . . 32 GLY N . 52440 1 229 . 1 . 1 33 33 THR H H 1 8.456589405 0 . 1 . . . . . 33 THR H . 52440 1 230 . 1 . 1 33 33 THR HA H 1 4.669905964 0 . 1 . . . . . 33 THR HA . 52440 1 231 . 1 . 1 33 33 THR HB H 1 4.356574993 0 . 1 . . . . . 33 THR HB . 52440 1 232 . 1 . 1 33 33 THR C C 13 173.9127542 0 . 1 . . . . . 33 THR C . 52440 1 233 . 1 . 1 33 33 THR CA C 13 60.73027694 0 . 1 . . . . . 33 THR CA . 52440 1 234 . 1 . 1 33 33 THR CB C 13 68.23842833 0 . 1 . . . . . 33 THR CB . 52440 1 235 . 1 . 1 33 33 THR N N 15 115.3925395 0 . 1 . . . . . 33 THR N . 52440 1 236 . 1 . 1 34 34 ASP H H 1 8.254216462 0 . 1 . . . . . 34 ASP H . 52440 1 237 . 1 . 1 34 34 ASP HA H 1 4.725773002 0 . 1 . . . . . 34 ASP HA . 52440 1 238 . 1 . 1 34 34 ASP HB2 H 1 3.296432912 0 . 2 . . . . . 34 ASP HB2 . 52440 1 239 . 1 . 1 34 34 ASP HB3 H 1 2.535102546 0 . 2 . . . . . 34 ASP HB3 . 52440 1 240 . 1 . 1 34 34 ASP C C 13 174.7896644 0 . 1 . . . . . 34 ASP C . 52440 1 241 . 1 . 1 34 34 ASP CA C 13 53.14592981 0 . 1 . . . . . 34 ASP CA . 52440 1 242 . 1 . 1 34 34 ASP CB C 13 40.13887609 0 . 1 . . . . . 34 ASP CB . 52440 1 243 . 1 . 1 34 34 ASP N N 15 123.1127855 0 . 1 . . . . . 34 ASP N . 52440 1 244 . 1 . 1 35 35 LEU H H 1 8.067107058 0 . 1 . . . . . 35 LEU H . 52440 1 245 . 1 . 1 35 35 LEU HA H 1 4.017627646 0 . 1 . . . . . 35 LEU HA . 52440 1 246 . 1 . 1 35 35 LEU HB2 H 1 1.865305044 0 . 2 . . . . . 35 LEU HB2 . 52440 1 247 . 1 . 1 35 35 LEU HB3 H 1 1.630274184 0 . 2 . . . . . 35 LEU HB3 . 52440 1 248 . 1 . 1 35 35 LEU C C 13 179.8029926 0 . 1 . . . . . 35 LEU C . 52440 1 249 . 1 . 1 35 35 LEU CA C 13 57.72700328 0 . 1 . . . . . 35 LEU CA . 52440 1 250 . 1 . 1 35 35 LEU CB C 13 41.20908333 0 . 1 . . . . . 35 LEU CB . 52440 1 251 . 1 . 1 35 35 LEU N N 15 125.1770119 0 . 1 . . . . . 35 LEU N . 52440 1 252 . 1 . 1 36 36 GLU H H 1 8.385296916 0 . 1 . . . . . 36 GLU H . 52440 1 253 . 1 . 1 36 36 GLU HA H 1 4.151047614 0 . 1 . . . . . 36 GLU HA . 52440 1 254 . 1 . 1 36 36 GLU HB2 H 1 2.112424378 0 . 2 . . . . . 36 GLU HB# . 52440 1 255 . 1 . 1 36 36 GLU HB3 H 1 2.112424378 0 . 2 . . . . . 36 GLU HB# . 52440 1 256 . 1 . 1 36 36 GLU HG2 H 1 2.704194734 0 . 2 . . . . . 36 GLU HG# . 52440 1 257 . 1 . 1 36 36 GLU HG3 H 1 2.704194734 0 . 2 . . . . . 36 GLU HG# . 52440 1 258 . 1 . 1 36 36 GLU C C 13 177.8700752 0 . 1 . . . . . 36 GLU C . 52440 1 259 . 1 . 1 36 36 GLU CA C 13 59.52602627 0 . 1 . . . . . 36 GLU CA . 52440 1 260 . 1 . 1 36 36 GLU CB C 13 29.43716919 0 . 1 . . . . . 36 GLU CB . 52440 1 261 . 1 . 1 36 36 GLU N N 15 120.3934346 0 . 1 . . . . . 36 GLU N . 52440 1 262 . 1 . 1 37 37 LEU H H 1 7.724515556 0 . 1 . . . . . 37 LEU H . 52440 1 263 . 1 . 1 37 37 LEU HA H 1 3.981522503 0 . 1 . . . . . 37 LEU HA . 52440 1 264 . 1 . 1 37 37 LEU HB2 H 1 1.64662337 0 . 2 . . . . . 37 LEU HB# . 52440 1 265 . 1 . 1 37 37 LEU HB3 H 1 1.64662337 0 . 2 . . . . . 37 LEU HB# . 52440 1 266 . 1 . 1 37 37 LEU C C 13 178.549199 0 . 1 . . . . . 37 LEU C . 52440 1 267 . 1 . 1 37 37 LEU CA C 13 57.72700546 0 . 1 . . . . . 37 LEU CA . 52440 1 268 . 1 . 1 37 37 LEU CB C 13 41.70962675 0 . 1 . . . . . 37 LEU CB . 52440 1 269 . 1 . 1 37 37 LEU N N 15 120.6719423 0 . 1 . . . . . 37 LEU N . 52440 1 270 . 1 . 1 38 38 ILE H H 1 7.965459476 0 . 1 . . . . . 38 ILE H . 52440 1 271 . 1 . 1 38 38 ILE HA H 1 3.427408109 0 . 1 . . . . . 38 ILE HA . 52440 1 272 . 1 . 1 38 38 ILE HB H 1 1.948132126 0 . 1 . . . . . 38 ILE HB . 52440 1 273 . 1 . 1 38 38 ILE C C 13 178.8193075 0 . 1 . . . . . 38 ILE C . 52440 1 274 . 1 . 1 38 38 ILE CA C 13 66.23625463 0 . 1 . . . . . 38 ILE CA . 52440 1 275 . 1 . 1 38 38 ILE CB C 13 38.6645972 0 . 1 . . . . . 38 ILE CB . 52440 1 276 . 1 . 1 38 38 ILE N N 15 118.4320777 0 . 1 . . . . . 38 ILE N . 52440 1 277 . 1 . 1 39 39 GLN H H 1 8.042566663 0 . 1 . . . . . 39 GLN H . 52440 1 278 . 1 . 1 39 39 GLN C C 13 177.5392396 0 . 1 . . . . . 39 GLN C . 52440 1 279 . 1 . 1 39 39 GLN CA C 13 59.22864666 0 . 1 . . . . . 39 GLN CA . 52440 1 280 . 1 . 1 39 39 GLN CB C 13 27.69441082 0 . 1 . . . . . 39 GLN CB . 52440 1 281 . 1 . 1 39 39 GLN N N 15 120.6428144 0 . 1 . . . . . 39 GLN N . 52440 1 282 . 1 . 1 40 40 ILE HA H 1 3.783876747 0 . 1 . . . . . 40 ILE HA . 52440 1 283 . 1 . 1 40 40 ILE HB H 1 1.778112299 0 . 1 . . . . . 40 ILE HB . 52440 1 284 . 1 . 1 40 40 ILE C C 13 179.3541554 0 . 1 . . . . . 40 ILE C . 52440 1 285 . 1 . 1 40 40 ILE CA C 13 65.37943744 0 . 1 . . . . . 40 ILE CA . 52440 1 286 . 1 . 1 40 40 ILE CB C 13 38.7063662 0 . 1 . . . . . 40 ILE CB . 52440 1 287 . 1 . 1 41 41 LEU H H 1 8.745498377 0 . 1 . . . . . 41 LEU H . 52440 1 288 . 1 . 1 41 41 LEU HA H 1 4.196329331 0 . 1 . . . . . 41 LEU HA . 52440 1 289 . 1 . 1 41 41 LEU HB2 H 1 1.60530054 0 . 2 . . . . . 41 LEU HB . 52440 1 290 . 1 . 1 41 41 LEU HB3 H 1 1.60530054 0 . 2 . . . . . 41 LEU HB . 52440 1 291 . 1 . 1 41 41 LEU C C 13 179.1046718 0 . 1 . . . . . 41 LEU C . 52440 1 292 . 1 . 1 41 41 LEU CA C 13 58.72810324 0 . 1 . . . . . 41 LEU CA . 52440 1 293 . 1 . 1 41 41 LEU CB C 13 41.70962675 0 . 1 . . . . . 41 LEU CB . 52440 1 294 . 1 . 1 41 41 LEU N N 15 119.2913605 0 . 1 . . . . . 41 LEU N . 52440 1 295 . 1 . 1 42 42 LYS H H 1 7.839645295 0 . 1 . . . . . 42 LYS H . 52440 1 296 . 1 . 1 42 42 LYS HA H 1 4.13800313 0 . 1 . . . . . 42 LYS HA . 52440 1 297 . 1 . 1 42 42 LYS HB2 H 1 2.026583142 0 . 2 . . . . . 42 LYS HB# . 52440 1 298 . 1 . 1 42 42 LYS HB3 H 1 2.026583142 0 . 2 . . . . . 42 LYS HB# . 52440 1 299 . 1 . 1 42 42 LYS C C 13 178.6083152 0 . 1 . . . . . 42 LYS C . 52440 1 300 . 1 . 1 42 42 LYS CA C 13 60.21412188 0 . 1 . . . . . 42 LYS CA . 52440 1 301 . 1 . 1 42 42 LYS CB C 13 33.20038851 0 . 1 . . . . . 42 LYS CB . 52440 1 302 . 1 . 1 42 42 LYS N N 15 118.9705117 0 . 1 . . . . . 42 LYS N . 52440 1 303 . 1 . 1 43 43 ASP H H 1 9.150065339 0 . 1 . . . . . 43 ASP H . 52440 1 304 . 1 . 1 43 43 ASP HA H 1 4.442903681 0 . 1 . . . . . 43 ASP HA . 52440 1 305 . 1 . 1 43 43 ASP HB2 H 1 2.680006904 0 . 2 . . . . . 43 ASP HB2 . 52440 1 306 . 1 . 1 43 43 ASP HB3 H 1 2.372971774 0 . 2 . . . . . 43 ASP HB3 . 52440 1 307 . 1 . 1 43 43 ASP C C 13 177.8149083 0 . 1 . . . . . 43 ASP C . 52440 1 308 . 1 . 1 43 43 ASP CA C 13 57.22607883 0 . 1 . . . . . 43 ASP CA . 52440 1 309 . 1 . 1 43 43 ASP CB C 13 40.20799647 0 . 1 . . . . . 43 ASP CB . 52440 1 310 . 1 . 1 43 43 ASP N N 15 118.9891391 0 . 1 . . . . . 43 ASP N . 52440 1 311 . 1 . 1 44 44 HIS H H 1 8.700062949 0 . 1 . . . . . 44 HIS H . 52440 1 312 . 1 . 1 44 44 HIS HA H 1 4.583328928 0 . 1 . . . . . 44 HIS HA . 52440 1 313 . 1 . 1 44 44 HIS HB2 H 1 2.373673366 0 . 2 . . . . . 44 HIS HB# . 52440 1 314 . 1 . 1 44 44 HIS HB3 H 1 2.373673366 0 . 2 . . . . . 44 HIS HB# . 52440 1 315 . 1 . 1 44 44 HIS C C 13 175.9544786 0 . 1 . . . . . 44 HIS C . 52440 1 316 . 1 . 1 44 44 HIS CA C 13 57.22647296 0 . 1 . . . . . 44 HIS CA . 52440 1 317 . 1 . 1 44 44 HIS CB C 13 31.4059066 0 . 1 . . . . . 44 HIS CB . 52440 1 318 . 1 . 1 44 44 HIS N N 15 115.0875818 0 . 1 . . . . . 44 HIS N . 52440 1 319 . 1 . 1 45 45 TYR H H 1 6.874933168 0 . 1 . . . . . 45 TYR H . 52440 1 320 . 1 . 1 45 45 TYR HA H 1 4.749678356 0 . 1 . . . . . 45 TYR HA . 52440 1 321 . 1 . 1 45 45 TYR HB2 H 1 3.432271151 0 . 2 . . . . . 45 TYR HB2 . 52440 1 322 . 1 . 1 45 45 TYR HB3 H 1 3.19786742 0 . 2 . . . . . 45 TYR HB3 . 52440 1 323 . 1 . 1 45 45 TYR C C 13 174.3897622 0 . 1 . . . . . 45 TYR C . 52440 1 324 . 1 . 1 45 45 TYR CA C 13 58.22755981 0 . 1 . . . . . 45 TYR CA . 52440 1 325 . 1 . 1 45 45 TYR CB C 13 40.20799647 0 . 1 . . . . . 45 TYR CB . 52440 1 326 . 1 . 1 45 45 TYR N N 15 113.6363874 0 . 1 . . . . . 45 TYR N . 52440 1 327 . 1 . 1 46 46 ASN H H 1 7.618572589 0 . 1 . . . . . 46 ASN H . 52440 1 328 . 1 . 1 46 46 ASN HA H 1 4.536601614 0 . 1 . . . . . 46 ASN HA . 52440 1 329 . 1 . 1 46 46 ASN HB2 H 1 3.317991843 0 . 2 . . . . . 46 ASN HB2 . 52440 1 330 . 1 . 1 46 46 ASN HB3 H 1 2.623445826 0 . 2 . . . . . 46 ASN HB3 . 52440 1 331 . 1 . 1 46 46 ASN C C 13 173.5977453 0 . 1 . . . . . 46 ASN C . 52440 1 332 . 1 . 1 46 46 ASN CA C 13 53.980124 0 . 1 . . . . . 46 ASN CA . 52440 1 333 . 1 . 1 46 46 ASN CB C 13 37.70527934 0 . 1 . . . . . 46 ASN CB . 52440 1 334 . 1 . 1 46 46 ASN N N 15 118.228816 0 . 1 . . . . . 46 ASN N . 52440 1 335 . 1 . 1 47 47 ILE H H 1 8.342210305 0 . 1 . . . . . 47 ILE H . 52440 1 336 . 1 . 1 47 47 ILE HA H 1 4.645061307 0 . 1 . . . . . 47 ILE HA . 52440 1 337 . 1 . 1 47 47 ILE HB H 1 1.540370215 0 . 1 . . . . . 47 ILE HB . 52440 1 338 . 1 . 1 47 47 ILE C C 13 174.660207 0 . 1 . . . . . 47 ILE C . 52440 1 339 . 1 . 1 47 47 ILE CA C 13 60.73027694 0 . 1 . . . . . 47 ILE CA . 52440 1 340 . 1 . 1 47 47 ILE CB C 13 40.20799647 0 . 1 . . . . . 47 ILE CB . 52440 1 341 . 1 . 1 47 47 ILE N N 15 118.4164613 0 . 1 . . . . . 47 ILE N . 52440 1 342 . 1 . 1 48 48 SER H H 1 7.82384199 0 . 1 . . . . . 48 SER H . 52440 1 343 . 1 . 1 48 48 SER HA H 1 4.173821794 0 . 1 . . . . . 48 SER HA . 52440 1 344 . 1 . 1 48 48 SER HB2 H 1 3.968625175 0 . 2 . . . . . 48 SER HB# . 52440 1 345 . 1 . 1 48 48 SER HB3 H 1 3.968625175 0 . 2 . . . . . 48 SER HB# . 52440 1 346 . 1 . 1 48 48 SER C C 13 173.7682852 0 . 1 . . . . . 48 SER C . 52440 1 347 . 1 . 1 48 48 SER CA C 13 57.04492179 0 . 1 . . . . . 48 SER CA . 52440 1 348 . 1 . 1 48 48 SER CB C 13 64.39528498 0 . 1 . . . . . 48 SER CB . 52440 1 349 . 1 . 1 48 48 SER N N 15 119.4892397 0 . 1 . . . . . 48 SER N . 52440 1 350 . 1 . 1 49 49 LEU H H 1 8.811364733 0 . 1 . . . . . 49 LEU H . 52440 1 351 . 1 . 1 49 49 LEU HA H 1 3.777426849 0 . 1 . . . . . 49 LEU HA . 52440 1 352 . 1 . 1 49 49 LEU HB2 H 1 1.739246933 0 . 2 . . . . . 49 LEU HB2 . 52440 1 353 . 1 . 1 49 49 LEU HB3 H 1 1.387896383 0 . 2 . . . . . 49 LEU HB3 . 52440 1 354 . 1 . 1 49 49 LEU C C 13 177.1644094 0 . 1 . . . . . 49 LEU C . 52440 1 355 . 1 . 1 49 49 LEU CA C 13 58.44807218 0 . 1 . . . . . 49 LEU CA . 52440 1 356 . 1 . 1 49 49 LEU CB C 13 40.7085399 0 . 1 . . . . . 49 LEU CB . 52440 1 357 . 1 . 1 49 49 LEU N N 15 119.201869 0 . 1 . . . . . 49 LEU N . 52440 1 358 . 1 . 1 50 50 ASP H H 1 7.743419159 0 . 1 . . . . . 50 ASP H . 52440 1 359 . 1 . 1 50 50 ASP HA H 1 4.544845975 0 . 1 . . . . . 50 ASP HA . 52440 1 360 . 1 . 1 50 50 ASP HB2 H 1 2.70160924 0 . 2 . . . . . 50 ASP HB2 . 52440 1 361 . 1 . 1 50 50 ASP HB3 H 1 2.434179851 0 . 2 . . . . . 50 ASP HB3 . 52440 1 362 . 1 . 1 50 50 ASP C C 13 173.77331 0 . 1 . . . . . 50 ASP C . 52440 1 363 . 1 . 1 50 50 ASP CA C 13 53.22212555 0 . 1 . . . . . 50 ASP CA . 52440 1 364 . 1 . 1 50 50 ASP CB C 13 41.20908333 0 . 1 . . . . . 50 ASP CB . 52440 1 365 . 1 . 1 50 50 ASP N N 15 113.9400203 0 . 1 . . . . . 50 ASP N . 52440 1 366 . 1 . 1 51 51 ASN H H 1 6.812361488 0 . 1 . . . . . 51 ASN H . 52440 1 367 . 1 . 1 51 51 ASN HA H 1 4.448690936 0 . 1 . . . . . 51 ASN HA . 52440 1 368 . 1 . 1 51 51 ASN HB2 H 1 2.823360428 0 . 2 . . . . . 51 ASN HB . 52440 1 369 . 1 . 1 51 51 ASN HB3 H 1 2.823360428 0 . 2 . . . . . 51 ASN HB . 52440 1 370 . 1 . 1 51 51 ASN C C 13 170.3199885 0 . 1 . . . . . 51 ASN C . 52440 1 371 . 1 . 1 51 51 ASN CA C 13 51.72049527 0 . 1 . . . . . 51 ASN CA . 52440 1 372 . 1 . 1 51 51 ASN CB C 13 39.70745305 0 . 1 . . . . . 51 ASN CB . 52440 1 373 . 1 . 1 51 51 ASN N N 15 116.7530321 0 . 1 . . . . . 51 ASN N . 52440 1 374 . 1 . 1 53 53 LEU HA H 1 4.526155229 0 . 1 . . . . . 53 LEU HA . 52440 1 375 . 1 . 1 53 53 LEU HB2 H 1 1.596108592 0 . 2 . . . . . 53 LEU HB# . 52440 1 376 . 1 . 1 53 53 LEU HB3 H 1 1.596108592 0 . 2 . . . . . 53 LEU HB# . 52440 1 377 . 1 . 1 53 53 LEU C C 13 175.4343129 0 . 1 . . . . . 53 LEU C . 52440 1 378 . 1 . 1 53 53 LEU CA C 13 53.72266898 0 . 1 . . . . . 53 LEU CA . 52440 1 379 . 1 . 1 53 53 LEU CB C 13 44.99749833 0 . 1 . . . . . 53 LEU CB . 52440 1 380 . 1 . 1 54 54 GLU H H 1 8.517055525 0 . 1 . . . . . 54 GLU H . 52440 1 381 . 1 . 1 54 54 GLU HA H 1 3.776724941 0 . 1 . . . . . 54 GLU HA . 52440 1 382 . 1 . 1 54 54 GLU HB2 H 1 1.727902085 0 . 2 . . . . . 54 GLU HB# . 52440 1 383 . 1 . 1 54 54 GLU HB3 H 1 1.727902085 0 . 2 . . . . . 54 GLU HB# . 52440 1 384 . 1 . 1 54 54 GLU C C 13 175.4886611 0 . 1 . . . . . 54 GLU C . 52440 1 385 . 1 . 1 54 54 GLU CA C 13 57.74453509 0 . 1 . . . . . 54 GLU CA . 52440 1 386 . 1 . 1 54 54 GLU CB C 13 29.69658453 0 . 1 . . . . . 54 GLU CB . 52440 1 387 . 1 . 1 54 54 GLU N N 15 118.723903 0 . 1 . . . . . 54 GLU N . 52440 1 388 . 1 . 1 55 55 ASN H H 1 7.874685047 0 . 1 . . . . . 55 ASN H . 52440 1 389 . 1 . 1 55 55 ASN HA H 1 5.273594837 0 . 1 . . . . . 55 ASN HA . 52440 1 390 . 1 . 1 55 55 ASN HB2 H 1 3.039596227 0 . 2 . . . . . 55 ASN HB2 . 52440 1 391 . 1 . 1 55 55 ASN HB3 H 1 2.727230392 0 . 2 . . . . . 55 ASN HB3 . 52440 1 392 . 1 . 1 55 55 ASN C C 13 173.8800489 0 . 1 . . . . . 55 ASN C . 52440 1 393 . 1 . 1 55 55 ASN CA C 13 49.71832157 0 . 1 . . . . . 55 ASN CA . 52440 1 394 . 1 . 1 55 55 ASN CB C 13 37.73257878 0 . 1 . . . . . 55 ASN CB . 52440 1 395 . 1 . 1 55 55 ASN N N 15 113.7458199 0 . 1 . . . . . 55 ASN N . 52440 1 396 . 1 . 1 56 56 PRO HA H 1 4.291751498 0 . 1 . . . . . 56 PRO HA . 52440 1 397 . 1 . 1 56 56 PRO HB2 H 1 2.305028188 0 . 2 . . . . . 56 PRO HB# . 52440 1 398 . 1 . 1 56 56 PRO HB3 H 1 2.305028188 0 . 2 . . . . . 56 PRO HB# . 52440 1 399 . 1 . 1 56 56 PRO CA C 13 66.23625463 0 . 1 . . . . . 56 PRO CA . 52440 1 400 . 1 . 1 56 56 PRO CB C 13 33.01662588 0 . 1 . . . . . 56 PRO CB . 52440 1 401 . 1 . 1 57 57 SER H H 1 8.63387175 0 . 1 . . . . . 57 SER H . 52440 1 402 . 1 . 1 57 57 SER HA H 1 4.24984796 0 . 1 . . . . . 57 SER HA . 52440 1 403 . 1 . 1 57 57 SER HB2 H 1 4.174558831 0 . 2 . . . . . 57 SER HB# . 52440 1 404 . 1 . 1 57 57 SER HB3 H 1 4.174558831 0 . 2 . . . . . 57 SER HB# . 52440 1 405 . 1 . 1 57 57 SER CA C 13 61.73136379 0 . 1 . . . . . 57 SER CA . 52440 1 406 . 1 . 1 57 57 SER CB C 13 62.73245065 0 . 1 . . . . . 57 SER CB . 52440 1 407 . 1 . 1 57 57 SER N N 15 111.6035124 0 . 1 . . . . . 57 SER N . 52440 1 408 . 1 . 1 58 58 SER H H 1 7.926140407 0 . 1 . . . . . 58 SER H . 52440 1 409 . 1 . 1 58 58 SER HA H 1 4.482087054 0 . 1 . . . . . 58 SER HA . 52440 1 410 . 1 . 1 58 58 SER HB2 H 1 4.174549632 0 . 2 . . . . . 58 SER HB# . 52440 1 411 . 1 . 1 58 58 SER HB3 H 1 4.174549632 0 . 2 . . . . . 58 SER HB# . 52440 1 412 . 1 . 1 58 58 SER C C 13 175.6280054 0 . 1 . . . . . 58 SER C . 52440 1 413 . 1 . 1 58 58 SER CA C 13 60.73027694 0 . 1 . . . . . 58 SER CA . 52440 1 414 . 1 . 1 58 58 SER CB C 13 63.7335375 0 . 1 . . . . . 58 SER CB . 52440 1 415 . 1 . 1 58 58 SER N N 15 118.1777482 0 . 1 . . . . . 58 SER N . 52440 1 416 . 1 . 1 59 59 LEU H H 1 8.057149887 0 . 1 . . . . . 59 LEU H . 52440 1 417 . 1 . 1 59 59 LEU HA H 1 3.884863384 0 . 1 . . . . . 59 LEU HA . 52440 1 418 . 1 . 1 59 59 LEU HB2 H 1 1.664145062 0 . 2 . . . . . 59 LEU HB2 . 52440 1 419 . 1 . 1 59 59 LEU HB3 H 1 1.431511161 0 . 2 . . . . . 59 LEU HB3 . 52440 1 420 . 1 . 1 59 59 LEU C C 13 177.6602774 0 . 1 . . . . . 59 LEU C . 52440 1 421 . 1 . 1 59 59 LEU CA C 13 57.22623648 0 . 1 . . . . . 59 LEU CA . 52440 1 422 . 1 . 1 59 59 LEU CB C 13 42.7107136 0 . 1 . . . . . 59 LEU CB . 52440 1 423 . 1 . 1 59 59 LEU N N 15 122.2512498 0 . 1 . . . . . 59 LEU N . 52440 1 424 . 1 . 1 60 60 PHE H H 1 7.05042915 0 . 1 . . . . . 60 PHE H . 52440 1 425 . 1 . 1 60 60 PHE HA H 1 4.037855163 0 . 1 . . . . . 60 PHE HA . 52440 1 426 . 1 . 1 60 60 PHE HB2 H 1 3.255509434 0 . 2 . . . . . 60 PHE HB2 . 52440 1 427 . 1 . 1 60 60 PHE HB3 H 1 2.994206759 0 . 2 . . . . . 60 PHE HB3 . 52440 1 428 . 1 . 1 60 60 PHE C C 13 178.4773655 0 . 1 . . . . . 60 PHE C . 52440 1 429 . 1 . 1 60 60 PHE CA C 13 61.73136379 0 . 1 . . . . . 60 PHE CA . 52440 1 430 . 1 . 1 60 60 PHE CB C 13 37.63063528 0 . 1 . . . . . 60 PHE CB . 52440 1 431 . 1 . 1 60 60 PHE N N 15 114.6141997 0 . 1 . . . . . 60 PHE N . 52440 1 432 . 1 . 1 61 61 ASP H H 1 8.112069728 0 . 1 . . . . . 61 ASP H . 52440 1 433 . 1 . 1 61 61 ASP HA H 1 4.509850572 0 . 1 . . . . . 61 ASP HA . 52440 1 434 . 1 . 1 61 61 ASP HB2 H 1 2.804657724 0 . 2 . . . . . 61 ASP HB# . 52440 1 435 . 1 . 1 61 61 ASP HB3 H 1 2.804657724 0 . 2 . . . . . 61 ASP HB# . 52440 1 436 . 1 . 1 61 61 ASP C C 13 178.1108931 0 . 1 . . . . . 61 ASP C . 52440 1 437 . 1 . 1 61 61 ASP CA C 13 56.72592953 0 . 1 . . . . . 61 ASP CA . 52440 1 438 . 1 . 1 61 61 ASP CB C 13 40.99257661 0 . 1 . . . . . 61 ASP CB . 52440 1 439 . 1 . 1 61 61 ASP N N 15 119.9179817 0 . 1 . . . . . 61 ASP N . 52440 1 440 . 1 . 1 62 62 LEU H H 1 7.52368298 0 . 1 . . . . . 62 LEU H . 52440 1 441 . 1 . 1 62 62 LEU HA H 1 4.029050102 0 . 1 . . . . . 62 LEU HA . 52440 1 442 . 1 . 1 62 62 LEU HB2 H 1 1.584564736 0 . 2 . . . . . 62 LEU HB# . 52440 1 443 . 1 . 1 62 62 LEU HB3 H 1 1.584564736 0 . 2 . . . . . 62 LEU HB# . 52440 1 444 . 1 . 1 62 62 LEU C C 13 178.3878895 0 . 1 . . . . . 62 LEU C . 52440 1 445 . 1 . 1 62 62 LEU CA C 13 58.14902319 0 . 1 . . . . . 62 LEU CA . 52440 1 446 . 1 . 1 62 62 LEU CB C 13 41.46696329 0 . 1 . . . . . 62 LEU CB . 52440 1 447 . 1 . 1 62 62 LEU N N 15 120.7524408 0 . 1 . . . . . 62 LEU N . 52440 1 448 . 1 . 1 63 63 VAL H H 1 8.354134197 0 . 1 . . . . . 63 VAL H . 52440 1 449 . 1 . 1 63 63 VAL HA H 1 3.514203039 0 . 1 . . . . . 63 VAL HA . 52440 1 450 . 1 . 1 63 63 VAL HB H 1 2.107012896 0 . 1 . . . . . 63 VAL HB . 52440 1 451 . 1 . 1 63 63 VAL C C 13 176.8874677 0 . 1 . . . . . 63 VAL C . 52440 1 452 . 1 . 1 63 63 VAL CA C 13 67.14778885 0 . 1 . . . . . 63 VAL CA . 52440 1 453 . 1 . 1 63 63 VAL CB C 13 30.94642359 0 . 1 . . . . . 63 VAL CB . 52440 1 454 . 1 . 1 63 63 VAL N N 15 117.2005082 0 . 1 . . . . . 63 VAL N . 52440 1 455 . 1 . 1 64 64 ALA H H 1 7.665788319 0 . 1 . . . . . 64 ALA H . 52440 1 456 . 1 . 1 64 64 ALA HA H 1 4.132622436 0 . 1 . . . . . 64 ALA HA . 52440 1 457 . 1 . 1 64 64 ALA HB1 H 1 1.538923058 0 . 1 . . . . . 64 ALA HB# . 52440 1 458 . 1 . 1 64 64 ALA HB2 H 1 1.538923058 0 . 1 . . . . . 64 ALA HB# . 52440 1 459 . 1 . 1 64 64 ALA HB3 H 1 1.538923058 0 . 1 . . . . . 64 ALA HB# . 52440 1 460 . 1 . 1 64 64 ALA C C 13 180.4966341 0 . 1 . . . . . 64 ALA C . 52440 1 461 . 1 . 1 64 64 ALA CA C 13 55.22429925 0 . 1 . . . . . 64 ALA CA . 52440 1 462 . 1 . 1 64 64 ALA CB C 13 17.6835423 0 . 1 . . . . . 64 ALA CB . 52440 1 463 . 1 . 1 64 64 ALA N N 15 121.6609791 0 . 1 . . . . . 64 ALA N . 52440 1 464 . 1 . 1 65 65 ARG H H 1 7.762540832 0 . 1 . . . . . 65 ARG H . 52440 1 465 . 1 . 1 65 65 ARG HA H 1 4.11624153 0 . 1 . . . . . 65 ARG HA . 52440 1 466 . 1 . 1 65 65 ARG HB2 H 1 2.080652064 0 . 2 . . . . . 65 ARG HB# . 52440 1 467 . 1 . 1 65 65 ARG HB3 H 1 2.080652064 0 . 2 . . . . . 65 ARG HB# . 52440 1 468 . 1 . 1 65 65 ARG C C 13 178.8567714 0 . 1 . . . . . 65 ARG C . 52440 1 469 . 1 . 1 65 65 ARG CA C 13 59.22864666 0 . 1 . . . . . 65 ARG CA . 52440 1 470 . 1 . 1 65 65 ARG CB C 13 29.69658453 0 . 1 . . . . . 65 ARG CB . 52440 1 471 . 1 . 1 65 65 ARG N N 15 119.4551065 0 . 1 . . . . . 65 ARG N . 52440 1 472 . 1 . 1 66 66 ILE H H 1 8.480750103 0 . 1 . . . . . 66 ILE H . 52440 1 473 . 1 . 1 66 66 ILE HA H 1 3.967775547 0 . 1 . . . . . 66 ILE HA . 52440 1 474 . 1 . 1 66 66 ILE HB H 1 1.850610715 0 . 1 . . . . . 66 ILE HB . 52440 1 475 . 1 . 1 66 66 ILE C C 13 178.4583561 0 . 1 . . . . . 66 ILE C . 52440 1 476 . 1 . 1 66 66 ILE CA C 13 65.7357112 0 . 1 . . . . . 66 ILE CA . 52440 1 477 . 1 . 1 66 66 ILE CB C 13 38.7063662 0 . 1 . . . . . 66 ILE CB . 52440 1 478 . 1 . 1 66 66 ILE N N 15 121.4625673 0 . 1 . . . . . 66 ILE N . 52440 1 479 . 1 . 1 67 67 LYS H H 1 8.664922036 0 . 1 . . . . . 67 LYS H . 52440 1 480 . 1 . 1 67 67 LYS HA H 1 3.970891508 0 . 1 . . . . . 67 LYS HA . 52440 1 481 . 1 . 1 67 67 LYS C C 13 179.6350737 0 . 1 . . . . . 67 LYS C . 52440 1 482 . 1 . 1 67 67 LYS CA C 13 59.72919009 0 . 1 . . . . . 67 LYS CA . 52440 1 483 . 1 . 1 67 67 LYS CB C 13 31.69875823 0 . 1 . . . . . 67 LYS CB . 52440 1 484 . 1 . 1 67 67 LYS N N 15 117.6873342 0 . 1 . . . . . 67 LYS N . 52440 1 485 . 1 . 1 68 68 ASN H H 1 8.077510405 0 . 1 . . . . . 68 ASN H . 52440 1 486 . 1 . 1 68 68 ASN HA H 1 4.574019023 0 . 1 . . . . . 68 ASN HA . 52440 1 487 . 1 . 1 68 68 ASN HB2 H 1 2.914926455 0 . 2 . . . . . 68 ASN HB# . 52440 1 488 . 1 . 1 68 68 ASN HB3 H 1 2.914926455 0 . 2 . . . . . 68 ASN HB# . 52440 1 489 . 1 . 1 68 68 ASN C C 13 177.2625732 0 . 1 . . . . . 68 ASN C . 52440 1 490 . 1 . 1 68 68 ASN CA C 13 56.22538611 0 . 1 . . . . . 68 ASN CA . 52440 1 491 . 1 . 1 68 68 ASN CB C 13 38.7063662 0 . 1 . . . . . 68 ASN CB . 52440 1 492 . 1 . 1 68 68 ASN N N 15 118.8374862 0 . 1 . . . . . 68 ASN N . 52440 1 493 . 1 . 1 69 69 ASN H H 1 8.579240917 0 . 1 . . . . . 69 ASN H . 52440 1 494 . 1 . 1 69 69 ASN HA H 1 4.558161582 0 . 1 . . . . . 69 ASN HA . 52440 1 495 . 1 . 1 69 69 ASN HB2 H 1 3.378356394 0 . 2 . . . . . 69 ASN HB2 . 52440 1 496 . 1 . 1 69 69 ASN HB3 H 1 2.646927882 0 . 2 . . . . . 69 ASN HB3 . 52440 1 497 . 1 . 1 69 69 ASN C C 13 177.4119104 0 . 1 . . . . . 69 ASN C . 52440 1 498 . 1 . 1 69 69 ASN CA C 13 55.71387649 0 . 1 . . . . . 69 ASN CA . 52440 1 499 . 1 . 1 69 69 ASN CB C 13 37.70527934 0 . 1 . . . . . 69 ASN CB . 52440 1 500 . 1 . 1 69 69 ASN N N 15 120.3664334 0 . 1 . . . . . 69 ASN N . 52440 1 501 . 1 . 1 70 70 LEU H H 1 8.645301732 0 . 1 . . . . . 70 LEU H . 52440 1 502 . 1 . 1 70 70 LEU HA H 1 4.170681144 0 . 1 . . . . . 70 LEU HA . 52440 1 503 . 1 . 1 70 70 LEU HB2 H 1 1.939387231 0 . 2 . . . . . 70 LEU HB2 . 52440 1 504 . 1 . 1 70 70 LEU HB3 H 1 1.547653751 0 . 2 . . . . . 70 LEU HB3 . 52440 1 505 . 1 . 1 70 70 LEU C C 13 178.2884277 0 . 1 . . . . . 70 LEU C . 52440 1 506 . 1 . 1 70 70 LEU CA C 13 57.22647296 0 . 1 . . . . . 70 LEU CA . 52440 1 507 . 1 . 1 70 70 LEU CB C 13 42.32600141 0 . 1 . . . . . 70 LEU CB . 52440 1 508 . 1 . 1 70 70 LEU N N 15 120.3653663 0 . 1 . . . . . 70 LEU N . 52440 1 509 . 1 . 1 71 71 LYS H H 1 7.450002009 0 . 1 . . . . . 71 LYS H . 52440 1 510 . 1 . 1 71 71 LYS HA H 1 4.160204387 0 . 1 . . . . . 71 LYS HA . 52440 1 511 . 1 . 1 71 71 LYS HB2 H 1 1.947714188 0 . 2 . . . . . 71 LYS HB# . 52440 1 512 . 1 . 1 71 71 LYS HB3 H 1 1.947714188 0 . 2 . . . . . 71 LYS HB# . 52440 1 513 . 1 . 1 71 71 LYS C C 13 177.6142345 0 . 1 . . . . . 71 LYS C . 52440 1 514 . 1 . 1 71 71 LYS CA C 13 58.22755981 0 . 1 . . . . . 71 LYS CA . 52440 1 515 . 1 . 1 71 71 LYS CB C 13 32.69984508 0 . 1 . . . . . 71 LYS CB . 52440 1 516 . 1 . 1 71 71 LYS N N 15 117.1485525 0 . 1 . . . . . 71 LYS N . 52440 1 517 . 1 . 1 72 72 ASN H H 1 7.864954515 0 . 1 . . . . . 72 ASN H . 52440 1 518 . 1 . 1 72 72 ASN HA H 1 4.791306697 0 . 1 . . . . . 72 ASN HA . 52440 1 519 . 1 . 1 72 72 ASN HB2 H 1 2.877004589 0 . 2 . . . . . 72 ASN HB# . 52440 1 520 . 1 . 1 72 72 ASN HB3 H 1 2.877004589 0 . 2 . . . . . 72 ASN HB# . 52440 1 521 . 1 . 1 72 72 ASN C C 13 175.668375 0 . 1 . . . . . 72 ASN C . 52440 1 522 . 1 . 1 72 72 ASN CA C 13 54.72375583 0 . 1 . . . . . 72 ASN CA . 52440 1 523 . 1 . 1 72 72 ASN CB C 13 40.20799647 0 . 1 . . . . . 72 ASN CB . 52440 1 524 . 1 . 1 72 72 ASN N N 15 115.1154066 0 . 1 . . . . . 72 ASN N . 52440 1 525 . 1 . 1 73 73 SER H H 1 8.629281584 0 . 1 . . . . . 73 SER H . 52440 1 526 . 1 . 1 73 73 SER HA H 1 3.799454342 0 . 1 . . . . . 73 SER HA . 52440 1 527 . 1 . 1 73 73 SER C C 13 172.1283173 0 . 1 . . . . . 73 SER C . 52440 1 528 . 1 . 1 73 73 SER CA C 13 55.36299799 0 . 1 . . . . . 73 SER CA . 52440 1 529 . 1 . 1 73 73 SER CB C 13 63.95006929 0 . 1 . . . . . 73 SER CB . 52440 1 530 . 1 . 1 73 73 SER N N 15 115.4728762 0 . 1 . . . . . 73 SER N . 52440 1 531 . 1 . 1 74 74 PRO HA H 1 4.452930337 0 . 1 . . . . . 74 PRO HA . 52440 1 532 . 1 . 1 74 74 PRO HB2 H 1 2.494656227 0 . 2 . . . . . 74 PRO HB2 . 52440 1 533 . 1 . 1 74 74 PRO HB3 H 1 2.022726544 0 . 2 . . . . . 74 PRO HB3 . 52440 1 534 . 1 . 1 74 74 PRO C C 13 177.4786045 0 . 1 . . . . . 74 PRO C . 52440 1 535 . 1 . 1 74 74 PRO CA C 13 64.70494336 0 . 1 . . . . . 74 PRO CA . 52440 1 536 . 1 . 1 74 74 PRO CB C 13 31.47225559 0 . 1 . . . . . 74 PRO CB . 52440 1 537 . 1 . 1 75 75 ASP H H 1 8.443427516 0 . 1 . . . . . 75 ASP H . 52440 1 538 . 1 . 1 75 75 ASP HA H 1 4.666442439 0 . 1 . . . . . 75 ASP HA . 52440 1 539 . 1 . 1 75 75 ASP HB2 H 1 2.666505238 0 . 2 . . . . . 75 ASP HB# . 52440 1 540 . 1 . 1 75 75 ASP HB3 H 1 2.666505238 0 . 2 . . . . . 75 ASP HB# . 52440 1 541 . 1 . 1 75 75 ASP C C 13 177.3142477 0 . 1 . . . . . 75 ASP C . 52440 1 542 . 1 . 1 75 75 ASP CA C 13 54.52994162 0 . 1 . . . . . 75 ASP CA . 52440 1 543 . 1 . 1 75 75 ASP CB C 13 40.34052901 0 . 1 . . . . . 75 ASP CB . 52440 1 544 . 1 . 1 75 75 ASP N N 15 117.2104256 0 . 1 . . . . . 75 ASP N . 52440 1 545 . 1 . 1 76 76 LEU H H 1 7.768992157 0 . 1 . . . . . 76 LEU H . 52440 1 546 . 1 . 1 76 76 LEU HA H 1 3.877407208 0 . 1 . . . . . 76 LEU HA . 52440 1 547 . 1 . 1 76 76 LEU HB2 H 1 1.448981285 0 . 2 . . . . . 76 LEU HB2 . 52440 1 548 . 1 . 1 76 76 LEU HB3 H 1 1.037560225 0 . 2 . . . . . 76 LEU HB3 . 52440 1 549 . 1 . 1 76 76 LEU C C 13 177.5101261 0 . 1 . . . . . 76 LEU C . 52440 1 550 . 1 . 1 76 76 LEU CA C 13 57.72700546 0 . 1 . . . . . 76 LEU CA . 52440 1 551 . 1 . 1 76 76 LEU CB C 13 42.21017018 0 . 1 . . . . . 76 LEU CB . 52440 1 552 . 1 . 1 76 76 LEU N N 15 121.9206877 0 . 1 . . . . . 76 LEU N . 52440 1 553 . 1 . 1 77 77 TYR H H 1 7.884951065 0 . 1 . . . . . 77 TYR H . 52440 1 554 . 1 . 1 77 77 TYR HA H 1 4.544745009 0 . 1 . . . . . 77 TYR HA . 52440 1 555 . 1 . 1 77 77 TYR HB2 H 1 3.140467631 0 . 2 . . . . . 77 TYR HB2 . 52440 1 556 . 1 . 1 77 77 TYR HB3 H 1 2.72073503 0 . 2 . . . . . 77 TYR HB3 . 52440 1 557 . 1 . 1 77 77 TYR C C 13 176.1515729 0 . 1 . . . . . 77 TYR C . 52440 1 558 . 1 . 1 77 77 TYR CA C 13 57.22647296 0 . 1 . . . . . 77 TYR CA . 52440 1 559 . 1 . 1 77 77 TYR CB C 13 37.88892251 0 . 1 . . . . . 77 TYR CB . 52440 1 560 . 1 . 1 77 77 TYR N N 15 114.3295609 0 . 1 . . . . . 77 TYR N . 52440 1 561 . 1 . 1 78 78 SER H H 1 7.825467788 0 . 1 . . . . . 78 SER H . 52440 1 562 . 1 . 1 78 78 SER HA H 1 4.359890712 0 . 1 . . . . . 78 SER HA . 52440 1 563 . 1 . 1 78 78 SER HB2 H 1 3.890556858 0 . 2 . . . . . 78 SER HB# . 52440 1 564 . 1 . 1 78 78 SER HB3 H 1 3.890556858 0 . 2 . . . . . 78 SER HB# . 52440 1 565 . 1 . 1 78 78 SER C C 13 174.7022109 0 . 1 . . . . . 78 SER C . 52440 1 566 . 1 . 1 78 78 SER CA C 13 59.22864666 0 . 1 . . . . . 78 SER CA . 52440 1 567 . 1 . 1 78 78 SER CB C 13 63.7335375 0 . 1 . . . . . 78 SER CB . 52440 1 568 . 1 . 1 78 78 SER N N 15 115.4346303 0 . 1 . . . . . 78 SER N . 52440 1 569 . 1 . 1 79 79 HIS HA H 1 4.59 0 . 1 . . . . . 79 HIS HA . 52440 1 570 . 1 . 1 79 79 HIS HB2 H 1 2.681205254 0 . 2 . . . . . 79 HIS HB# . 52440 1 571 . 1 . 1 79 79 HIS HB3 H 1 2.681205254 0 . 2 . . . . . 79 HIS HB# . 52440 1 572 . 1 . 1 79 79 HIS CA C 13 54.42655954 0 . 1 . . . . . 79 HIS CA . 52440 1 573 . 1 . 1 79 79 HIS CB C 13 29.697 0 . 1 . . . . . 79 HIS CB . 52440 1 574 . 1 . 1 80 80 HIS H H 1 8.30092281 0 . 1 . . . . . 80 HIS H . 52440 1 575 . 1 . 1 80 80 HIS HA H 1 4.607355526 0 . 1 . . . . . 80 HIS HA . 52440 1 576 . 1 . 1 80 80 HIS HB2 H 1 3.119732843 0 . 2 . . . . . 80 HIS HB2 . 52440 1 577 . 1 . 1 80 80 HIS HB3 H 1 2.979002643 0 . 2 . . . . . 80 HIS HB3 . 52440 1 578 . 1 . 1 80 80 HIS C C 13 174.7306114 0 . 1 . . . . . 80 HIS C . 52440 1 579 . 1 . 1 80 80 HIS CA C 13 56.39800239 0 . 1 . . . . . 80 HIS CA . 52440 1 580 . 1 . 1 80 80 HIS CB C 13 29.69658453 0 . 1 . . . . . 80 HIS CB . 52440 1 581 . 1 . 1 80 80 HIS N N 15 118.4990751 0 . 1 . . . . . 80 HIS N . 52440 1 582 . 1 . 1 81 81 PHE H H 1 8.242295237 0 . 1 . . . . . 81 PHE H . 52440 1 583 . 1 . 1 81 81 PHE HA H 1 4.579798883 0 . 1 . . . . . 81 PHE HA . 52440 1 584 . 1 . 1 81 81 PHE HB2 H 1 3.151194785 0 . 2 . . . . . 81 PHE HB2 . 52440 1 585 . 1 . 1 81 81 PHE HB3 H 1 3.024920048 0 . 2 . . . . . 81 PHE HB3 . 52440 1 586 . 1 . 1 81 81 PHE C C 13 175.4996907 0 . 1 . . . . . 81 PHE C . 52440 1 587 . 1 . 1 81 81 PHE CA C 13 57.944767 0 . 1 . . . . . 81 PHE CA . 52440 1 588 . 1 . 1 81 81 PHE CB C 13 39.20164824 0 . 1 . . . . . 81 PHE CB . 52440 1 589 . 1 . 1 81 81 PHE N N 15 121.0788228 0 . 1 . . . . . 81 PHE N . 52440 1 590 . 1 . 1 82 82 GLN H H 1 8.293403915 0 . 1 . . . . . 82 GLN H . 52440 1 591 . 1 . 1 82 82 GLN HA H 1 4.328516261 0 . 1 . . . . . 82 GLN HA . 52440 1 592 . 1 . 1 82 82 GLN HB2 H 1 2.047701884 0 . 2 . . . . . 82 GLN HB2 . 52440 1 593 . 1 . 1 82 82 GLN HB3 H 1 1.944840608 0 . 2 . . . . . 82 GLN HB3 . 52440 1 594 . 1 . 1 82 82 GLN C C 13 175.5534498 0 . 1 . . . . . 82 GLN C . 52440 1 595 . 1 . 1 82 82 GLN CA C 13 55.72484268 0 . 1 . . . . . 82 GLN CA . 52440 1 596 . 1 . 1 82 82 GLN CB C 13 29.1960411 0 . 1 . . . . . 82 GLN CB . 52440 1 597 . 1 . 1 82 82 GLN N N 15 121.7855259 0 . 1 . . . . . 82 GLN N . 52440 1 598 . 1 . 1 83 83 SER H H 1 8.292277489 0 . 1 . . . . . 83 SER H . 52440 1 599 . 1 . 1 83 83 SER HA H 1 4.474579966 0 . 1 . . . . . 83 SER HA . 52440 1 600 . 1 . 1 83 83 SER HB2 H 1 3.866913412 0 . 2 . . . . . 83 SER HB# . 52440 1 601 . 1 . 1 83 83 SER HB3 H 1 3.866913412 0 . 2 . . . . . 83 SER HB# . 52440 1 602 . 1 . 1 83 83 SER C C 13 174.3982562 0 . 1 . . . . . 83 SER C . 52440 1 603 . 1 . 1 83 83 SER CA C 13 58.22755981 0 . 1 . . . . . 83 SER CA . 52440 1 604 . 1 . 1 83 83 SER CB C 13 63.7335375 0 . 1 . . . . . 83 SER CB . 52440 1 605 . 1 . 1 83 83 SER N N 15 116.7894424 0 . 1 . . . . . 83 SER N . 52440 1 606 . 1 . 1 84 84 HIS HA H 1 4.721491671 0 . 1 . . . . . 84 HIS HA . 52440 1 607 . 1 . 1 84 84 HIS HB2 H 1 3.276001997 0 . 2 . . . . . 84 HIS HB2 . 52440 1 608 . 1 . 1 84 84 HIS HB3 H 1 3.158800131 0 . 2 . . . . . 84 HIS HB3 . 52440 1 609 . 1 . 1 84 84 HIS CA C 13 56.22538611 0 . 1 . . . . . 84 HIS CA . 52440 1 610 . 1 . 1 84 84 HIS CB C 13 29.70048144 0 . 1 . . . . . 84 HIS CB . 52440 1 611 . 1 . 1 85 85 GLY H H 1 8.449532283 0 . 1 . . . . . 85 GLY H . 52440 1 612 . 1 . 1 85 85 GLY CA C 13 45.21343073 0 . 1 . . . . . 85 GLY CA . 52440 1 613 . 1 . 1 85 85 GLY N N 15 109.8661312 0 . 1 . . . . . 85 GLY N . 52440 1 614 . 1 . 1 86 86 GLN HA H 1 4.619750646 0 . 1 . . . . . 86 GLN HA . 52440 1 615 . 1 . 1 86 86 GLN C C 13 174.9231325 0 . 1 . . . . . 86 GLN C . 52440 1 616 . 1 . 1 86 86 GLN CA C 13 56.07082472 0 . 1 . . . . . 86 GLN CA . 52440 1 617 . 1 . 1 86 86 GLN CB C 13 29.69658453 0 . 1 . . . . . 86 GLN CB . 52440 1 618 . 1 . 1 87 87 LEU H H 1 8.126801141 0 . 1 . . . . . 87 LEU H . 52440 1 619 . 1 . 1 87 87 LEU HA H 1 4.404984073 0 . 1 . . . . . 87 LEU HA . 52440 1 620 . 1 . 1 87 87 LEU HB2 H 1 1.622954554 0 . 2 . . . . . 87 LEU HB# . 52440 1 621 . 1 . 1 87 87 LEU HB3 H 1 1.622954554 0 . 2 . . . . . 87 LEU HB# . 52440 1 622 . 1 . 1 87 87 LEU HD11 H 1 0.903131058 0 . 2 . . . . . 87 LEU HD# . 52440 1 623 . 1 . 1 87 87 LEU HD12 H 1 0.903131058 0 . 2 . . . . . 87 LEU HD# . 52440 1 624 . 1 . 1 87 87 LEU HD13 H 1 0.903131058 0 . 2 . . . . . 87 LEU HD# . 52440 1 625 . 1 . 1 87 87 LEU HD21 H 1 0.903131058 0 . 2 . . . . . 87 LEU HD# . 52440 1 626 . 1 . 1 87 87 LEU HD22 H 1 0.903131058 0 . 2 . . . . . 87 LEU HD# . 52440 1 627 . 1 . 1 87 87 LEU HD23 H 1 0.903131058 0 . 2 . . . . . 87 LEU HD# . 52440 1 628 . 1 . 1 87 87 LEU C C 13 177.1799841 0 . 1 . . . . . 87 LEU C . 52440 1 629 . 1 . 1 87 87 LEU CA C 13 55.19009405 0 . 1 . . . . . 87 LEU CA . 52440 1 630 . 1 . 1 87 87 LEU CB C 13 42.21017018 0 . 1 . . . . . 87 LEU CB . 52440 1 631 . 1 . 1 87 87 LEU N N 15 122.5143053 0 . 1 . . . . . 87 LEU N . 52440 1 632 . 1 . 1 88 88 SER H H 1 8.285867785 0 . 1 . . . . . 88 SER H . 52440 1 633 . 1 . 1 88 88 SER HA H 1 4.438404112 0 . 1 . . . . . 88 SER HA . 52440 1 634 . 1 . 1 88 88 SER HB2 H 1 3.878827668 0 . 2 . . . . . 88 SER HB# . 52440 1 635 . 1 . 1 88 88 SER HB3 H 1 3.878827668 0 . 2 . . . . . 88 SER HB# . 52440 1 636 . 1 . 1 88 88 SER C C 13 174.0991273 0 . 1 . . . . . 88 SER C . 52440 1 637 . 1 . 1 88 88 SER CA C 13 58.72810324 0 . 1 . . . . . 88 SER CA . 52440 1 638 . 1 . 1 88 88 SER CB C 13 63.7335375 0 . 1 . . . . . 88 SER CB . 52440 1 639 . 1 . 1 88 88 SER N N 15 115.8990093 0 . 1 . . . . . 88 SER N . 52440 1 640 . 1 . 1 89 89 ASP H H 1 8.30814929 0 . 1 . . . . . 89 ASP H . 52440 1 641 . 1 . 1 89 89 ASP HA H 1 4.622090668 0 . 1 . . . . . 89 ASP HA . 52440 1 642 . 1 . 1 89 89 ASP HB2 H 1 2.603897245 0 . 2 . . . . . 89 ASP HB# . 52440 1 643 . 1 . 1 89 89 ASP HB3 H 1 2.603897245 0 . 2 . . . . . 89 ASP HB# . 52440 1 644 . 1 . 1 89 89 ASP C C 13 175.515215 0 . 1 . . . . . 89 ASP C . 52440 1 645 . 1 . 1 89 89 ASP CA C 13 54.72375583 0 . 1 . . . . . 89 ASP CA . 52440 1 646 . 1 . 1 89 89 ASP CB C 13 40.7085399 0 . 1 . . . . . 89 ASP CB . 52440 1 647 . 1 . 1 89 89 ASP N N 15 122.1499415 0 . 1 . . . . . 89 ASP N . 52440 1 648 . 1 . 1 90 90 HIS HA H 1 4.407635492 0 . 1 . . . . . 90 HIS HA . 52440 1 649 . 1 . 1 90 90 HIS HB2 H 1 2.143050631 0 . 2 . . . . . 90 HIS HB2 . 52440 1 650 . 1 . 1 90 90 HIS HB3 H 1 2.025848765 0 . 2 . . . . . 90 HIS HB3 . 52440 1 651 . 1 . 1 90 90 HIS C C 13 176.1239487 0 . 1 . . . . . 90 HIS C . 52440 1 652 . 1 . 1 90 90 HIS CA C 13 55.14971223 0 . 1 . . . . . 90 HIS CA . 52440 1 653 . 1 . 1 90 90 HIS CB C 13 29.34809186 0 . 1 . . . . . 90 HIS CB . 52440 1 654 . 1 . 1 91 91 LEU H H 1 8.43634253 0 . 1 . . . . . 91 LEU H . 52440 1 655 . 1 . 1 91 91 LEU HA H 1 4.406320122 0 . 1 . . . . . 91 LEU HA . 52440 1 656 . 1 . 1 91 91 LEU HB2 H 1 1.656023763 0 . 2 . . . . . 91 LEU HB2 . 52440 1 657 . 1 . 1 91 91 LEU HB3 H 1 1.656023763 0 . 2 . . . . . 91 LEU HB3 . 52440 1 658 . 1 . 1 91 91 LEU C C 13 177.3943971 0 . 1 . . . . . 91 LEU C . 52440 1 659 . 1 . 1 91 91 LEU CA C 13 55.64949299 0 . 1 . . . . . 91 LEU CA . 52440 1 660 . 1 . 1 91 91 LEU CB C 13 42.21017018 0 . 1 . . . . . 91 LEU CB . 52440 1 661 . 1 . 1 91 91 LEU N N 15 123.276708 0 . 1 . . . . . 91 LEU N . 52440 1 stop_ save_