data_51448 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51448 _Entry.Title ; HigA2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-19 _Entry.Accession_date 2022-05-19 _Entry.Last_release_date 2022-05-19 _Entry.Original_release_date 2022-05-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details '1H, 13C, and 15N backbone chemical shift assignments of the HigA2 antitoxin protein' _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 Matic Kovacic . . . 0000-0002-8150-9479 51448 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51448 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 280 51448 '15N chemical shifts' 94 51448 '1H chemical shifts' 94 51448 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-06-20 . original BMRB . 51448 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51448 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Fuzzy DNA recognition by a prokaryotic transcription factor ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 San Hadzi . . . . 51448 1 2 Matic Kovacic . . . . 51448 1 3 Janez Plavec . . . . 51448 1 4 Alexander Volkov . . . . 51448 1 5 Remy Loris . . . . 51448 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51448 _Assembly.ID 1 _Assembly.Name 'HigA2 homodimer antitoxin protein' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 11696 _Assembly.Enzyme_commission_number . _Assembly.Details 'Water solution of HigA2 homodimer protein' _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 'HigA2, chain 1' 1 $entity_1 . . yes native no no . . . 51448 1 2 'HigA2, chain 2' 1 $entity_1 . . yes native no no . . . 51448 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51448 _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 ; MSNRDLFAELSSALVEAKQH SEGKLTLKTHHVNDVGELNI SPDEIVSIREQFNMSRGVFA RLLHTSSRTLENWEQGRSVP NGQAVTLLKLVQRHPETLSH IAEL ; _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 104 _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 11700 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q9KMA5 . . . . . . . . . . . . . . . . 51448 1 2 yes PDB 5J9I . . . . . . . . . . . . . . . . 51448 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'antitoxin, DNA binding, repressor' 51448 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51448 1 2 . SER . 51448 1 3 . ASN . 51448 1 4 . ARG . 51448 1 5 . ASP . 51448 1 6 . LEU . 51448 1 7 . PHE . 51448 1 8 . ALA . 51448 1 9 . GLU . 51448 1 10 . LEU . 51448 1 11 . SER . 51448 1 12 . SER . 51448 1 13 . ALA . 51448 1 14 . LEU . 51448 1 15 . VAL . 51448 1 16 . GLU . 51448 1 17 . ALA . 51448 1 18 . LYS . 51448 1 19 . GLN . 51448 1 20 . HIS . 51448 1 21 . SER . 51448 1 22 . GLU . 51448 1 23 . GLY . 51448 1 24 . LYS . 51448 1 25 . LEU . 51448 1 26 . THR . 51448 1 27 . LEU . 51448 1 28 . LYS . 51448 1 29 . THR . 51448 1 30 . HIS . 51448 1 31 . HIS . 51448 1 32 . VAL . 51448 1 33 . ASN . 51448 1 34 . ASP . 51448 1 35 . VAL . 51448 1 36 . GLY . 51448 1 37 . GLU . 51448 1 38 . LEU . 51448 1 39 . ASN . 51448 1 40 . ILE . 51448 1 41 . SER . 51448 1 42 . PRO . 51448 1 43 . ASP . 51448 1 44 . GLU . 51448 1 45 . ILE . 51448 1 46 . VAL . 51448 1 47 . SER . 51448 1 48 . ILE . 51448 1 49 . ARG . 51448 1 50 . GLU . 51448 1 51 . GLN . 51448 1 52 . PHE . 51448 1 53 . ASN . 51448 1 54 . MET . 51448 1 55 . SER . 51448 1 56 . ARG . 51448 1 57 . GLY . 51448 1 58 . VAL . 51448 1 59 . PHE . 51448 1 60 . ALA . 51448 1 61 . ARG . 51448 1 62 . LEU . 51448 1 63 . LEU . 51448 1 64 . HIS . 51448 1 65 . THR . 51448 1 66 . SER . 51448 1 67 . SER . 51448 1 68 . ARG . 51448 1 69 . THR . 51448 1 70 . LEU . 51448 1 71 . GLU . 51448 1 72 . ASN . 51448 1 73 . TRP . 51448 1 74 . GLU . 51448 1 75 . GLN . 51448 1 76 . GLY . 51448 1 77 . ARG . 51448 1 78 . SER . 51448 1 79 . VAL . 51448 1 80 . PRO . 51448 1 81 . ASN . 51448 1 82 . GLY . 51448 1 83 . GLN . 51448 1 84 . ALA . 51448 1 85 . VAL . 51448 1 86 . THR . 51448 1 87 . LEU . 51448 1 88 . LEU . 51448 1 89 . LYS . 51448 1 90 . LEU . 51448 1 91 . VAL . 51448 1 92 . GLN . 51448 1 93 . ARG . 51448 1 94 . HIS . 51448 1 95 . PRO . 51448 1 96 . GLU . 51448 1 97 . THR . 51448 1 98 . LEU . 51448 1 99 . SER . 51448 1 100 . HIS . 51448 1 101 . ILE . 51448 1 102 . ALA . 51448 1 103 . GLU . 51448 1 104 . LEU . 51448 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 51448 1 . SER 2 2 51448 1 . ASN 3 3 51448 1 . ARG 4 4 51448 1 . ASP 5 5 51448 1 . LEU 6 6 51448 1 . PHE 7 7 51448 1 . ALA 8 8 51448 1 . GLU 9 9 51448 1 . LEU 10 10 51448 1 . SER 11 11 51448 1 . SER 12 12 51448 1 . ALA 13 13 51448 1 . LEU 14 14 51448 1 . VAL 15 15 51448 1 . GLU 16 16 51448 1 . ALA 17 17 51448 1 . LYS 18 18 51448 1 . GLN 19 19 51448 1 . HIS 20 20 51448 1 . SER 21 21 51448 1 . GLU 22 22 51448 1 . GLY 23 23 51448 1 . LYS 24 24 51448 1 . LEU 25 25 51448 1 . THR 26 26 51448 1 . LEU 27 27 51448 1 . LYS 28 28 51448 1 . THR 29 29 51448 1 . HIS 30 30 51448 1 . HIS 31 31 51448 1 . VAL 32 32 51448 1 . ASN 33 33 51448 1 . ASP 34 34 51448 1 . VAL 35 35 51448 1 . GLY 36 36 51448 1 . GLU 37 37 51448 1 . LEU 38 38 51448 1 . ASN 39 39 51448 1 . ILE 40 40 51448 1 . SER 41 41 51448 1 . PRO 42 42 51448 1 . ASP 43 43 51448 1 . GLU 44 44 51448 1 . ILE 45 45 51448 1 . VAL 46 46 51448 1 . SER 47 47 51448 1 . ILE 48 48 51448 1 . ARG 49 49 51448 1 . GLU 50 50 51448 1 . GLN 51 51 51448 1 . PHE 52 52 51448 1 . ASN 53 53 51448 1 . MET 54 54 51448 1 . SER 55 55 51448 1 . ARG 56 56 51448 1 . GLY 57 57 51448 1 . VAL 58 58 51448 1 . PHE 59 59 51448 1 . ALA 60 60 51448 1 . ARG 61 61 51448 1 . LEU 62 62 51448 1 . LEU 63 63 51448 1 . HIS 64 64 51448 1 . THR 65 65 51448 1 . SER 66 66 51448 1 . SER 67 67 51448 1 . ARG 68 68 51448 1 . THR 69 69 51448 1 . LEU 70 70 51448 1 . GLU 71 71 51448 1 . ASN 72 72 51448 1 . TRP 73 73 51448 1 . GLU 74 74 51448 1 . GLN 75 75 51448 1 . GLY 76 76 51448 1 . ARG 77 77 51448 1 . SER 78 78 51448 1 . VAL 79 79 51448 1 . PRO 80 80 51448 1 . ASN 81 81 51448 1 . GLY 82 82 51448 1 . GLN 83 83 51448 1 . ALA 84 84 51448 1 . VAL 85 85 51448 1 . THR 86 86 51448 1 . LEU 87 87 51448 1 . LEU 88 88 51448 1 . LYS 89 89 51448 1 . LEU 90 90 51448 1 . VAL 91 91 51448 1 . GLN 92 92 51448 1 . ARG 93 93 51448 1 . HIS 94 94 51448 1 . PRO 95 95 51448 1 . GLU 96 96 51448 1 . THR 97 97 51448 1 . LEU 98 98 51448 1 . SER 99 99 51448 1 . HIS 100 100 51448 1 . ILE 101 101 51448 1 . ALA 102 102 51448 1 . GLU 103 103 51448 1 . LEU 104 104 51448 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 51448 _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 . 666 organism . 'Vibrio Cholera' 'Vibrio Cholerae' . . Bacteria . Vibrio cholerae . . . . . . . . . . . . . 51448 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 51448 _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 . . pet15 . . . 51448 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51448 _Sample.ID 1 _Sample.Name 'HigA2 solution NMR sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The sample contained 250 uM HigA2 protein in a homodimeric form dissolved in 90%H2O/10% D2O solvent with 10 mM sodium acetate buffer (pH 4), 10 mM arginine, and 10 mM glutamate. ; _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 'HigA2 homodimer antitoxin protein' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 51448 1 2 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 51448 1 3 arginine 'natural abundance' . . . . . . 10 . . mM . . . . 51448 1 4 glutamate 'natural abundance' . . . . . . 10 . . mM . . . . 51448 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 51448 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'HigA2 protein backbone NMR experiment conditions' _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 51448 1 pH 4 . pH 51448 1 pressure 1 . atm 51448 1 temperature 298 . K 51448 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51448 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51448 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51448 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51448 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51448 _Software.ID 3 _Software.Type . _Software.Name VNMRj _Software.Version 3.2A _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51448 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51448 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51448 4 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 51448 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Agilent Technologies VNMRS 800 MHz 18.8T MHz' _NMR_spectrometer.Details ; MAGNET 18.8 Tesla 54 mm bore Oxford Superconducting Magnet, 2.2 K CONSOLE DirectDrive architecture Four Channels (Two Full band, Two Extended Band) RF Attenuator Module 34-channel Shims Performa IV Pulsed Field Gradient Module Deuterium Automation Module PROBES 5mm HCN Cold Probe Gen2 (temperature range from 0 to +50 ) ; _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _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 51448 _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' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51448 1 2 '3D HNCA' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51448 1 3 '3D HNCACB' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51448 1 4 '3D CBCA(CO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51448 1 5 '3D HNCO' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51448 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' HigA2_backbone_experiments_raw_spectral_data.rar . 'Time-domain (raw spectral data)' . . 51448 1 2 '3D HNCA' HigA2_backbone_experiments_raw_spectral_data.rar . 'Time-domain (raw spectral data)' . . 51448 1 3 '3D HNCACB' HigA2_backbone_experiments_raw_spectral_data.rar . 'Time-domain (raw spectral data)' . . 51448 1 4 '3D CBCA(CO)NH' HigA2_backbone_experiments_raw_spectral_data.rar . 'Time-domain (raw spectral data)' . . 51448 1 5 '3D HNCO' HigA2_backbone_experiments_raw_spectral_data.rar . 'Time-domain (raw spectral data)' . . 51448 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 51448 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'TMS chemical shift reference' _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 TMS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 51448 1 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51448 1 N 15 TMS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 51448 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 51448 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'HigA2 1H, 13C, and 15N backbone chemical shift assignments' _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' . . . 51448 1 2 '3D HNCA' . . . 51448 1 3 '3D HNCACB' . . . 51448 1 4 '3D CBCA(CO)NH' . . . 51448 1 5 '3D HNCO' . . . 51448 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 . . 51448 1 2 $software_2 . . 51448 1 3 $software_3 . . 51448 1 4 $software_4 . . 51448 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 SER C C 13 170.871 0.3 . 1 . . . . . 2 SER C . 51448 1 2 . 1 . 1 2 2 SER CA C 13 57.109 0.3 . 1 . . . . . 2 SER CA . 51448 1 3 . 1 . 1 2 2 SER CB C 13 63.012 0.3 . 1 . . . . . 2 SER CB . 51448 1 4 . 1 . 1 3 3 ASN H H 1 8.903 0.020 . 1 . . . . . 3 ASN H . 51448 1 5 . 1 . 1 3 3 ASN C C 13 175.145 0.3 . 1 . . . . . 3 ASN C . 51448 1 6 . 1 . 1 3 3 ASN CA C 13 53.490 0.3 . 1 . . . . . 3 ASN CA . 51448 1 7 . 1 . 1 3 3 ASN CB C 13 38.591 0.3 . 1 . . . . . 3 ASN CB . 51448 1 8 . 1 . 1 3 3 ASN N N 15 120.148 0.3 . 1 . . . . . 3 ASN N . 51448 1 9 . 1 . 1 4 4 ARG H H 1 8.379 0.020 . 1 . . . . . 4 ARG H . 51448 1 10 . 1 . 1 4 4 ARG C C 13 176.014 0.3 . 1 . . . . . 4 ARG C . 51448 1 11 . 1 . 1 4 4 ARG CA C 13 56.536 0.3 . 1 . . . . . 4 ARG CA . 51448 1 12 . 1 . 1 4 4 ARG CB C 13 30.473 0.3 . 1 . . . . . 4 ARG CB . 51448 1 13 . 1 . 1 4 4 ARG N N 15 121.399 0.3 . 1 . . . . . 4 ARG N . 51448 1 14 . 1 . 1 5 5 ASP H H 1 8.256 0.020 . 1 . . . . . 5 ASP H . 51448 1 15 . 1 . 1 5 5 ASP C C 13 176.178 0.3 . 1 . . . . . 5 ASP C . 51448 1 16 . 1 . 1 5 5 ASP CA C 13 54.060 0.3 . 1 . . . . . 5 ASP CA . 51448 1 17 . 1 . 1 5 5 ASP CB C 13 40.270 0.3 . 1 . . . . . 5 ASP CB . 51448 1 18 . 1 . 1 5 5 ASP N N 15 120.868 0.3 . 1 . . . . . 5 ASP N . 51448 1 19 . 1 . 1 6 6 LEU H H 1 8.077 0.020 . 1 . . . . . 6 LEU H . 51448 1 20 . 1 . 1 6 6 LEU C C 13 177.634 0.3 . 1 . . . . . 6 LEU C . 51448 1 21 . 1 . 1 6 6 LEU CA C 13 56.113 0.3 . 1 . . . . . 6 LEU CA . 51448 1 22 . 1 . 1 6 6 LEU CB C 13 41.896 0.3 . 1 . . . . . 6 LEU CB . 51448 1 23 . 1 . 1 6 6 LEU N N 15 122.564 0.3 . 1 . . . . . 6 LEU N . 51448 1 24 . 1 . 1 7 7 PHE H H 1 8.071 0.020 . 1 . . . . . 7 PHE H . 51448 1 25 . 1 . 1 7 7 PHE C C 13 176.411 0.3 . 1 . . . . . 7 PHE C . 51448 1 26 . 1 . 1 7 7 PHE CA C 13 58.529 0.3 . 1 . . . . . 7 PHE CA . 51448 1 27 . 1 . 1 7 7 PHE CB C 13 38.735 0.3 . 1 . . . . . 7 PHE CB . 51448 1 28 . 1 . 1 7 7 PHE N N 15 118.755 0.3 . 1 . . . . . 7 PHE N . 51448 1 29 . 1 . 1 8 8 ALA H H 1 7.966 0.020 . 1 . . . . . 8 ALA H . 51448 1 30 . 1 . 1 8 8 ALA C C 13 178.299 0.3 . 1 . . . . . 8 ALA C . 51448 1 31 . 1 . 1 8 8 ALA CA C 13 53.280 0.3 . 1 . . . . . 8 ALA CA . 51448 1 32 . 1 . 1 8 8 ALA CB C 13 18.647 0.3 . 1 . . . . . 8 ALA CB . 51448 1 33 . 1 . 1 8 8 ALA N N 15 123.924 0.3 . 1 . . . . . 8 ALA N . 51448 1 34 . 1 . 1 9 9 GLU H H 1 8.148 0.020 . 1 . . . . . 9 GLU H . 51448 1 35 . 1 . 1 9 9 GLU C C 13 177.034 0.3 . 1 . . . . . 9 GLU C . 51448 1 36 . 1 . 1 9 9 GLU CA C 13 56.609 0.3 . 1 . . . . . 9 GLU CA . 51448 1 37 . 1 . 1 9 9 GLU CB C 13 29.014 0.3 . 1 . . . . . 9 GLU CB . 51448 1 38 . 1 . 1 9 9 GLU N N 15 118.688 0.3 . 1 . . . . . 9 GLU N . 51448 1 39 . 1 . 1 10 10 LEU H H 1 8.144 0.020 . 1 . . . . . 10 LEU H . 51448 1 40 . 1 . 1 10 10 LEU C C 13 177.822 0.3 . 1 . . . . . 10 LEU C . 51448 1 41 . 1 . 1 10 10 LEU CA C 13 55.858 0.3 . 1 . . . . . 10 LEU CA . 51448 1 42 . 1 . 1 10 10 LEU CB C 13 42.192 0.3 . 1 . . . . . 10 LEU CB . 51448 1 43 . 1 . 1 10 10 LEU N N 15 121.969 0.3 . 1 . . . . . 10 LEU N . 51448 1 44 . 1 . 1 11 11 SER H H 1 8.155 0.020 . 1 . . . . . 11 SER H . 51448 1 45 . 1 . 1 11 11 SER C C 13 175.339 0.3 . 1 . . . . . 11 SER C . 51448 1 46 . 1 . 1 11 11 SER CA C 13 59.266 0.3 . 1 . . . . . 11 SER CA . 51448 1 47 . 1 . 1 11 11 SER CB C 13 63.303 0.3 . 1 . . . . . 11 SER CB . 51448 1 48 . 1 . 1 11 11 SER N N 15 115.427 0.3 . 1 . . . . . 11 SER N . 51448 1 49 . 1 . 1 12 12 SER H H 1 8.186 0.020 . 1 . . . . . 12 SER H . 51448 1 50 . 1 . 1 12 12 SER C C 13 174.957 0.3 . 1 . . . . . 12 SER C . 51448 1 51 . 1 . 1 12 12 SER CA C 13 59.332 0.3 . 1 . . . . . 12 SER CA . 51448 1 52 . 1 . 1 12 12 SER CB C 13 63.330 0.3 . 1 . . . . . 12 SER CB . 51448 1 53 . 1 . 1 12 12 SER N N 15 117.397 0.3 . 1 . . . . . 12 SER N . 51448 1 54 . 1 . 1 13 13 ALA H H 1 8.099 0.020 . 1 . . . . . 13 ALA H . 51448 1 55 . 1 . 1 13 13 ALA C C 13 178.550 0.3 . 1 . . . . . 13 ALA C . 51448 1 56 . 1 . 1 13 13 ALA CA C 13 53.413 0.3 . 1 . . . . . 13 ALA CA . 51448 1 57 . 1 . 1 13 13 ALA CB C 13 18.760 0.3 . 1 . . . . . 13 ALA CB . 51448 1 58 . 1 . 1 13 13 ALA N N 15 124.824 0.3 . 1 . . . . . 13 ALA N . 51448 1 59 . 1 . 1 14 14 LEU H H 1 7.928 0.020 . 1 . . . . . 14 LEU H . 51448 1 60 . 1 . 1 14 14 LEU C C 13 178.029 0.3 . 1 . . . . . 14 LEU C . 51448 1 61 . 1 . 1 14 14 LEU CA C 13 56.032 0.3 . 1 . . . . . 14 LEU CA . 51448 1 62 . 1 . 1 14 14 LEU CB C 13 41.977 0.3 . 1 . . . . . 14 LEU CB . 51448 1 63 . 1 . 1 14 14 LEU N N 15 119.758 0.3 . 1 . . . . . 14 LEU N . 51448 1 64 . 1 . 1 15 15 VAL H H 1 7.833 0.020 . 1 . . . . . 15 VAL H . 51448 1 65 . 1 . 1 15 15 VAL C C 13 176.952 0.3 . 1 . . . . . 15 VAL C . 51448 1 66 . 1 . 1 15 15 VAL CA C 13 63.551 0.3 . 1 . . . . . 15 VAL CA . 51448 1 67 . 1 . 1 15 15 VAL CB C 13 32.334 0.3 . 1 . . . . . 15 VAL CB . 51448 1 68 . 1 . 1 15 15 VAL N N 15 120.188 0.3 . 1 . . . . . 15 VAL N . 51448 1 69 . 1 . 1 16 16 GLU H H 1 8.231 0.020 . 1 . . . . . 16 GLU H . 51448 1 70 . 1 . 1 16 16 GLU C C 13 176.751 0.3 . 1 . . . . . 16 GLU C . 51448 1 71 . 1 . 1 16 16 GLU CA C 13 56.930 0.3 . 1 . . . . . 16 GLU CA . 51448 1 72 . 1 . 1 16 16 GLU CB C 13 29.123 0.3 . 1 . . . . . 16 GLU CB . 51448 1 73 . 1 . 1 16 16 GLU N N 15 122.510 0.3 . 1 . . . . . 16 GLU N . 51448 1 74 . 1 . 1 17 17 ALA H H 1 8.132 0.020 . 1 . . . . . 17 ALA H . 51448 1 75 . 1 . 1 17 17 ALA C C 13 178.381 0.3 . 1 . . . . . 17 ALA C . 51448 1 76 . 1 . 1 17 17 ALA CA C 13 53.198 0.3 . 1 . . . . . 17 ALA CA . 51448 1 77 . 1 . 1 17 17 ALA CB C 13 18.786 0.3 . 1 . . . . . 17 ALA CB . 51448 1 78 . 1 . 1 17 17 ALA N N 15 123.774 0.3 . 1 . . . . . 17 ALA N . 51448 1 79 . 1 . 1 18 18 LYS H H 1 8.053 0.020 . 1 . . . . . 18 LYS H . 51448 1 80 . 1 . 1 18 18 LYS C C 13 177.125 0.3 . 1 . . . . . 18 LYS C . 51448 1 81 . 1 . 1 18 18 LYS CA C 13 56.796 0.3 . 1 . . . . . 18 LYS CA . 51448 1 82 . 1 . 1 18 18 LYS CB C 13 32.598 0.3 . 1 . . . . . 18 LYS CB . 51448 1 83 . 1 . 1 18 18 LYS N N 15 119.307 0.3 . 1 . . . . . 18 LYS N . 51448 1 84 . 1 . 1 19 19 GLN H H 1 8.164 0.020 . 1 . . . . . 19 GLN H . 51448 1 85 . 1 . 1 19 19 GLN C C 13 176.225 0.3 . 1 . . . . . 19 GLN C . 51448 1 86 . 1 . 1 19 19 GLN CA C 13 56.355 0.3 . 1 . . . . . 19 GLN CA . 51448 1 87 . 1 . 1 19 19 GLN CB C 13 29.070 0.3 . 1 . . . . . 19 GLN CB . 51448 1 88 . 1 . 1 19 19 GLN N N 15 119.697 0.3 . 1 . . . . . 19 GLN N . 51448 1 89 . 1 . 1 20 20 HIS H H 1 8.420 0.020 . 1 . . . . . 20 HIS H . 51448 1 90 . 1 . 1 20 20 HIS C C 13 174.552 0.3 . 1 . . . . . 20 HIS C . 51448 1 91 . 1 . 1 20 20 HIS CA C 13 55.518 0.3 . 1 . . . . . 20 HIS CA . 51448 1 92 . 1 . 1 20 20 HIS CB C 13 28.867 0.3 . 1 . . . . . 20 HIS CB . 51448 1 93 . 1 . 1 20 20 HIS N N 15 118.685 0.3 . 1 . . . . . 20 HIS N . 51448 1 94 . 1 . 1 21 21 SER H H 1 8.305 0.020 . 1 . . . . . 21 SER H . 51448 1 95 . 1 . 1 21 21 SER C C 13 174.535 0.3 . 1 . . . . . 21 SER C . 51448 1 96 . 1 . 1 21 21 SER CA C 13 58.478 0.3 . 1 . . . . . 21 SER CA . 51448 1 97 . 1 . 1 21 21 SER CB C 13 63.666 0.3 . 1 . . . . . 21 SER CB . 51448 1 98 . 1 . 1 21 21 SER N N 15 116.822 0.3 . 1 . . . . . 21 SER N . 51448 1 99 . 1 . 1 22 22 GLU H H 1 8.507 0.020 . 1 . . . . . 22 GLU H . 51448 1 100 . 1 . 1 22 22 GLU C C 13 176.725 0.3 . 1 . . . . . 22 GLU C . 51448 1 101 . 1 . 1 22 22 GLU CA C 13 56.396 0.3 . 1 . . . . . 22 GLU CA . 51448 1 102 . 1 . 1 22 22 GLU CB C 13 29.502 0.3 . 1 . . . . . 22 GLU CB . 51448 1 103 . 1 . 1 22 22 GLU N N 15 122.487 0.3 . 1 . . . . . 22 GLU N . 51448 1 104 . 1 . 1 23 23 GLY H H 1 8.362 0.020 . 1 . . . . . 23 GLY H . 51448 1 105 . 1 . 1 23 23 GLY C C 13 174.043 0.3 . 1 . . . . . 23 GLY C . 51448 1 106 . 1 . 1 23 23 GLY CA C 13 45.244 0.3 . 1 . . . . . 23 GLY CA . 51448 1 107 . 1 . 1 23 23 GLY N N 15 109.541 0.3 . 1 . . . . . 23 GLY N . 51448 1 108 . 1 . 1 24 24 LYS H H 1 8.144 0.020 . 1 . . . . . 24 LYS H . 51448 1 109 . 1 . 1 24 24 LYS C C 13 176.579 0.3 . 1 . . . . . 24 LYS C . 51448 1 110 . 1 . 1 24 24 LYS CA C 13 56.259 0.3 . 1 . . . . . 24 LYS CA . 51448 1 111 . 1 . 1 24 24 LYS CB C 13 32.867 0.3 . 1 . . . . . 24 LYS CB . 51448 1 112 . 1 . 1 24 24 LYS N N 15 120.564 0.3 . 1 . . . . . 24 LYS N . 51448 1 113 . 1 . 1 25 25 LEU H H 1 8.264 0.020 . 1 . . . . . 25 LEU H . 51448 1 114 . 1 . 1 25 25 LEU C C 13 177.358 0.3 . 1 . . . . . 25 LEU C . 51448 1 115 . 1 . 1 25 25 LEU CA C 13 55.149 0.3 . 1 . . . . . 25 LEU CA . 51448 1 116 . 1 . 1 25 25 LEU CB C 13 42.262 0.3 . 1 . . . . . 25 LEU CB . 51448 1 117 . 1 . 1 25 25 LEU N N 15 122.948 0.3 . 1 . . . . . 25 LEU N . 51448 1 118 . 1 . 1 26 26 THR H H 1 8.126 0.020 . 1 . . . . . 26 THR H . 51448 1 119 . 1 . 1 26 26 THR C C 13 174.266 0.3 . 1 . . . . . 26 THR C . 51448 1 120 . 1 . 1 26 26 THR CA C 13 61.727 0.3 . 1 . . . . . 26 THR CA . 51448 1 121 . 1 . 1 26 26 THR CB C 13 69.560 0.3 . 1 . . . . . 26 THR CB . 51448 1 122 . 1 . 1 26 26 THR N N 15 115.785 0.3 . 1 . . . . . 26 THR N . 51448 1 123 . 1 . 1 27 27 LEU H H 1 8.194 0.020 . 1 . . . . . 27 LEU H . 51448 1 124 . 1 . 1 27 27 LEU C C 13 177.161 0.3 . 1 . . . . . 27 LEU C . 51448 1 125 . 1 . 1 27 27 LEU CA C 13 55.032 0.3 . 1 . . . . . 27 LEU CA . 51448 1 126 . 1 . 1 27 27 LEU CB C 13 42.331 0.3 . 1 . . . . . 27 LEU CB . 51448 1 127 . 1 . 1 27 27 LEU N N 15 124.812 0.3 . 1 . . . . . 27 LEU N . 51448 1 128 . 1 . 1 28 28 LYS H H 1 8.336 0.020 . 1 . . . . . 28 LYS H . 51448 1 129 . 1 . 1 28 28 LYS C C 13 176.536 0.3 . 1 . . . . . 28 LYS C . 51448 1 130 . 1 . 1 28 28 LYS CA C 13 55.993 0.3 . 1 . . . . . 28 LYS CA . 51448 1 131 . 1 . 1 28 28 LYS CB C 13 32.801 0.3 . 1 . . . . . 28 LYS CB . 51448 1 132 . 1 . 1 28 28 LYS N N 15 122.219 0.3 . 1 . . . . . 28 LYS N . 51448 1 133 . 1 . 1 29 29 THR H H 1 7.980 0.020 . 1 . . . . . 29 THR H . 51448 1 134 . 1 . 1 29 29 THR C C 13 174.052 0.3 . 1 . . . . . 29 THR C . 51448 1 135 . 1 . 1 29 29 THR CA C 13 61.497 0.3 . 1 . . . . . 29 THR CA . 51448 1 136 . 1 . 1 29 29 THR CB C 13 69.704 0.3 . 1 . . . . . 29 THR CB . 51448 1 137 . 1 . 1 29 29 THR N N 15 114.374 0.3 . 1 . . . . . 29 THR N . 51448 1 138 . 1 . 1 30 30 HIS H H 1 8.480 0.020 . 1 . . . . . 30 HIS H . 51448 1 139 . 1 . 1 30 30 HIS C C 13 173.784 0.3 . 1 . . . . . 30 HIS C . 51448 1 140 . 1 . 1 30 30 HIS CA C 13 55.044 0.3 . 1 . . . . . 30 HIS CA . 51448 1 141 . 1 . 1 30 30 HIS CB C 13 29.073 0.3 . 1 . . . . . 30 HIS CB . 51448 1 142 . 1 . 1 30 30 HIS N N 15 120.407 0.3 . 1 . . . . . 30 HIS N . 51448 1 143 . 1 . 1 31 31 HIS H H 1 8.636 0.020 . 1 . . . . . 31 HIS H . 51448 1 144 . 1 . 1 31 31 HIS C C 13 174.162 0.3 . 1 . . . . . 31 HIS C . 51448 1 145 . 1 . 1 31 31 HIS CA C 13 55.156 0.3 . 1 . . . . . 31 HIS CA . 51448 1 146 . 1 . 1 31 31 HIS CB C 13 29.097 0.3 . 1 . . . . . 31 HIS CB . 51448 1 147 . 1 . 1 31 31 HIS N N 15 121.100 0.3 . 1 . . . . . 31 HIS N . 51448 1 148 . 1 . 1 32 32 VAL H H 1 8.280 0.020 . 1 . . . . . 32 VAL H . 51448 1 149 . 1 . 1 32 32 VAL C C 13 175.427 0.3 . 1 . . . . . 32 VAL C . 51448 1 150 . 1 . 1 32 32 VAL CA C 13 62.222 0.3 . 1 . . . . . 32 VAL CA . 51448 1 151 . 1 . 1 32 32 VAL CB C 13 32.773 0.3 . 1 . . . . . 32 VAL CB . 51448 1 152 . 1 . 1 32 32 VAL N N 15 122.105 0.3 . 1 . . . . . 32 VAL N . 51448 1 153 . 1 . 1 33 33 ASN H H 1 8.524 0.020 . 1 . . . . . 33 ASN H . 51448 1 154 . 1 . 1 33 33 ASN C C 13 174.631 0.3 . 1 . . . . . 33 ASN C . 51448 1 155 . 1 . 1 33 33 ASN CA C 13 53.145 0.3 . 1 . . . . . 33 ASN CA . 51448 1 156 . 1 . 1 33 33 ASN CB C 13 38.717 0.3 . 1 . . . . . 33 ASN CB . 51448 1 157 . 1 . 1 33 33 ASN N N 15 121.777 0.3 . 1 . . . . . 33 ASN N . 51448 1 158 . 1 . 1 34 34 ASP H H 1 8.289 0.020 . 1 . . . . . 34 ASP H . 51448 1 159 . 1 . 1 34 34 ASP C C 13 175.962 0.3 . 1 . . . . . 34 ASP C . 51448 1 160 . 1 . 1 34 34 ASP CA C 13 53.773 0.3 . 1 . . . . . 34 ASP CA . 51448 1 161 . 1 . 1 34 34 ASP CB C 13 40.530 0.3 . 1 . . . . . 34 ASP CB . 51448 1 162 . 1 . 1 34 34 ASP N N 15 120.878 0.3 . 1 . . . . . 34 ASP N . 51448 1 163 . 1 . 1 35 35 VAL H H 1 8.091 0.020 . 1 . . . . . 35 VAL H . 51448 1 164 . 1 . 1 35 35 VAL C C 13 176.607 0.3 . 1 . . . . . 35 VAL C . 51448 1 165 . 1 . 1 35 35 VAL CA C 13 62.523 0.3 . 1 . . . . . 35 VAL CA . 51448 1 166 . 1 . 1 35 35 VAL CB C 13 32.263 0.3 . 1 . . . . . 35 VAL CB . 51448 1 167 . 1 . 1 35 35 VAL N N 15 119.746 0.3 . 1 . . . . . 35 VAL N . 51448 1 168 . 1 . 1 36 36 GLY H H 1 8.458 0.020 . 1 . . . . . 36 GLY H . 51448 1 169 . 1 . 1 36 36 GLY C C 13 173.981 0.3 . 1 . . . . . 36 GLY C . 51448 1 170 . 1 . 1 36 36 GLY CA C 13 45.151 0.3 . 1 . . . . . 36 GLY CA . 51448 1 171 . 1 . 1 36 36 GLY N N 15 111.923 0.3 . 1 . . . . . 36 GLY N . 51448 1 172 . 1 . 1 37 37 GLU H H 1 8.069 0.020 . 1 . . . . . 37 GLU H . 51448 1 173 . 1 . 1 37 37 GLU CA C 13 55.934 0.3 . 1 . . . . . 37 GLU CA . 51448 1 174 . 1 . 1 37 37 GLU CB C 13 29.874 0.3 . 1 . . . . . 37 GLU CB . 51448 1 175 . 1 . 1 37 37 GLU N N 15 120.068 0.3 . 1 . . . . . 37 GLU N . 51448 1 176 . 1 . 1 39 39 ASN H H 1 8.318 0.020 . 1 . . . . . 39 ASN H . 51448 1 177 . 1 . 1 39 39 ASN C C 13 172.741 0.3 . 1 . . . . . 39 ASN C . 51448 1 178 . 1 . 1 39 39 ASN CA C 13 52.341 0.3 . 1 . . . . . 39 ASN CA . 51448 1 179 . 1 . 1 39 39 ASN CB C 13 41.789 0.3 . 1 . . . . . 39 ASN CB . 51448 1 180 . 1 . 1 39 39 ASN N N 15 120.648 0.3 . 1 . . . . . 39 ASN N . 51448 1 181 . 1 . 1 40 40 ILE H H 1 8.520 0.020 . 1 . . . . . 40 ILE H . 51448 1 182 . 1 . 1 40 40 ILE C C 13 172.051 0.3 . 1 . . . . . 40 ILE C . 51448 1 183 . 1 . 1 40 40 ILE CA C 13 59.986 0.3 . 1 . . . . . 40 ILE CA . 51448 1 184 . 1 . 1 40 40 ILE CB C 13 41.651 0.3 . 1 . . . . . 40 ILE CB . 51448 1 185 . 1 . 1 40 40 ILE N N 15 119.784 0.3 . 1 . . . . . 40 ILE N . 51448 1 186 . 1 . 1 41 41 SER H H 1 8.497 0.020 . 1 . . . . . 41 SER H . 51448 1 187 . 1 . 1 41 41 SER CA C 13 56.484 0.3 . 1 . . . . . 41 SER CA . 51448 1 188 . 1 . 1 41 41 SER CB C 13 63.342 0.3 . 1 . . . . . 41 SER CB . 51448 1 189 . 1 . 1 41 41 SER N N 15 124.126 0.3 . 1 . . . . . 41 SER N . 51448 1 190 . 1 . 1 42 42 PRO C C 13 178.055 0.3 . 1 . . . . . 42 PRO C . 51448 1 191 . 1 . 1 42 42 PRO CA C 13 66.724 0.3 . 1 . . . . . 42 PRO CA . 51448 1 192 . 1 . 1 42 42 PRO CB C 13 29.884 0.3 . 1 . . . . . 42 PRO CB . 51448 1 193 . 1 . 1 43 43 ASP H H 1 8.210 0.020 . 1 . . . . . 43 ASP H . 51448 1 194 . 1 . 1 43 43 ASP C C 13 178.877 0.3 . 1 . . . . . 43 ASP C . 51448 1 195 . 1 . 1 43 43 ASP CA C 13 56.349 0.3 . 1 . . . . . 43 ASP CA . 51448 1 196 . 1 . 1 43 43 ASP CB C 13 39.580 0.3 . 1 . . . . . 43 ASP CB . 51448 1 197 . 1 . 1 43 43 ASP N N 15 112.023 0.3 . 1 . . . . . 43 ASP N . 51448 1 198 . 1 . 1 44 44 GLU H H 1 7.870 0.020 . 1 . . . . . 44 GLU H . 51448 1 199 . 1 . 1 44 44 GLU C C 13 178.448 0.3 . 1 . . . . . 44 GLU C . 51448 1 200 . 1 . 1 44 44 GLU CA C 13 58.724 0.3 . 1 . . . . . 44 GLU CA . 51448 1 201 . 1 . 1 44 44 GLU CB C 13 29.699 0.3 . 1 . . . . . 44 GLU CB . 51448 1 202 . 1 . 1 44 44 GLU N N 15 121.145 0.3 . 1 . . . . . 44 GLU N . 51448 1 203 . 1 . 1 45 45 ILE H H 1 7.739 0.020 . 1 . . . . . 45 ILE H . 51448 1 204 . 1 . 1 45 45 ILE C C 13 177.251 0.3 . 1 . . . . . 45 ILE C . 51448 1 205 . 1 . 1 45 45 ILE CA C 13 66.976 0.3 . 1 . . . . . 45 ILE CA . 51448 1 206 . 1 . 1 45 45 ILE CB C 13 37.923 0.3 . 1 . . . . . 45 ILE CB . 51448 1 207 . 1 . 1 45 45 ILE N N 15 120.122 0.3 . 1 . . . . . 45 ILE N . 51448 1 208 . 1 . 1 46 46 VAL H H 1 7.469 0.020 . 1 . . . . . 46 VAL H . 51448 1 209 . 1 . 1 46 46 VAL C C 13 177.840 0.3 . 1 . . . . . 46 VAL C . 51448 1 210 . 1 . 1 46 46 VAL CA C 13 66.601 0.3 . 1 . . . . . 46 VAL CA . 51448 1 211 . 1 . 1 46 46 VAL CB C 13 31.754 0.3 . 1 . . . . . 46 VAL CB . 51448 1 212 . 1 . 1 46 46 VAL N N 15 117.647 0.3 . 1 . . . . . 46 VAL N . 51448 1 213 . 1 . 1 47 47 SER H H 1 7.840 0.020 . 1 . . . . . 47 SER H . 51448 1 214 . 1 . 1 47 47 SER C C 13 176.982 0.3 . 1 . . . . . 47 SER C . 51448 1 215 . 1 . 1 47 47 SER CA C 13 61.878 0.3 . 1 . . . . . 47 SER CA . 51448 1 216 . 1 . 1 47 47 SER CB C 13 63.068 0.3 . 1 . . . . . 47 SER CB . 51448 1 217 . 1 . 1 47 47 SER N N 15 113.233 0.3 . 1 . . . . . 47 SER N . 51448 1 218 . 1 . 1 48 48 ILE H H 1 8.063 0.020 . 1 . . . . . 48 ILE H . 51448 1 219 . 1 . 1 48 48 ILE C C 13 176.840 0.3 . 1 . . . . . 48 ILE C . 51448 1 220 . 1 . 1 48 48 ILE CA C 13 65.207 0.3 . 1 . . . . . 48 ILE CA . 51448 1 221 . 1 . 1 48 48 ILE CB C 13 38.376 0.3 . 1 . . . . . 48 ILE CB . 51448 1 222 . 1 . 1 48 48 ILE N N 15 122.948 0.3 . 1 . . . . . 48 ILE N . 51448 1 223 . 1 . 1 49 49 ARG H H 1 7.250 0.020 . 1 . . . . . 49 ARG H . 51448 1 224 . 1 . 1 49 49 ARG C C 13 179.359 0.3 . 1 . . . . . 49 ARG C . 51448 1 225 . 1 . 1 49 49 ARG CA C 13 60.260 0.3 . 1 . . . . . 49 ARG CA . 51448 1 226 . 1 . 1 49 49 ARG CB C 13 28.847 0.3 . 1 . . . . . 49 ARG CB . 51448 1 227 . 1 . 1 49 49 ARG N N 15 117.606 0.3 . 1 . . . . . 49 ARG N . 51448 1 228 . 1 . 1 50 50 GLU H H 1 8.459 0.020 . 1 . . . . . 50 GLU H . 51448 1 229 . 1 . 1 50 50 GLU C C 13 180.101 0.3 . 1 . . . . . 50 GLU C . 51448 1 230 . 1 . 1 50 50 GLU CA C 13 58.479 0.3 . 1 . . . . . 50 GLU CA . 51448 1 231 . 1 . 1 50 50 GLU CB C 13 28.033 0.3 . 1 . . . . . 50 GLU CB . 51448 1 232 . 1 . 1 50 50 GLU N N 15 116.070 0.3 . 1 . . . . . 50 GLU N . 51448 1 233 . 1 . 1 51 51 GLN H H 1 8.007 0.020 . 1 . . . . . 51 GLN H . 51448 1 234 . 1 . 1 51 51 GLN C C 13 176.808 0.3 . 1 . . . . . 51 GLN C . 51448 1 235 . 1 . 1 51 51 GLN CA C 13 58.267 0.3 . 1 . . . . . 51 GLN CA . 51448 1 236 . 1 . 1 51 51 GLN CB C 13 27.659 0.3 . 1 . . . . . 51 GLN CB . 51448 1 237 . 1 . 1 51 51 GLN N N 15 122.225 0.3 . 1 . . . . . 51 GLN N . 51448 1 238 . 1 . 1 52 52 PHE H H 1 7.083 0.020 . 1 . . . . . 52 PHE H . 51448 1 239 . 1 . 1 52 52 PHE C C 13 174.838 0.3 . 1 . . . . . 52 PHE C . 51448 1 240 . 1 . 1 52 52 PHE CA C 13 57.614 0.3 . 1 . . . . . 52 PHE CA . 51448 1 241 . 1 . 1 52 52 PHE CB C 13 39.679 0.3 . 1 . . . . . 52 PHE CB . 51448 1 242 . 1 . 1 52 52 PHE N N 15 115.019 0.3 . 1 . . . . . 52 PHE N . 51448 1 243 . 1 . 1 53 53 ASN H H 1 8.118 0.020 . 1 . . . . . 53 ASN H . 51448 1 244 . 1 . 1 53 53 ASN C C 13 174.141 0.3 . 1 . . . . . 53 ASN C . 51448 1 245 . 1 . 1 53 53 ASN CA C 13 53.943 0.3 . 1 . . . . . 53 ASN CA . 51448 1 246 . 1 . 1 53 53 ASN CB C 13 37.213 0.3 . 1 . . . . . 53 ASN CB . 51448 1 247 . 1 . 1 53 53 ASN N N 15 117.046 0.3 . 1 . . . . . 53 ASN N . 51448 1 248 . 1 . 1 54 54 MET H H 1 7.071 0.020 . 1 . . . . . 54 MET H . 51448 1 249 . 1 . 1 54 54 MET C C 13 175.696 0.3 . 1 . . . . . 54 MET C . 51448 1 250 . 1 . 1 54 54 MET CA C 13 55.221 0.3 . 1 . . . . . 54 MET CA . 51448 1 251 . 1 . 1 54 54 MET CB C 13 36.696 0.3 . 1 . . . . . 54 MET CB . 51448 1 252 . 1 . 1 54 54 MET N N 15 114.616 0.3 . 1 . . . . . 54 MET N . 51448 1 253 . 1 . 1 55 55 SER H H 1 8.558 0.020 . 1 . . . . . 55 SER H . 51448 1 254 . 1 . 1 55 55 SER C C 13 175.106 0.3 . 1 . . . . . 55 SER C . 51448 1 255 . 1 . 1 55 55 SER CA C 13 56.858 0.3 . 1 . . . . . 55 SER CA . 51448 1 256 . 1 . 1 55 55 SER CB C 13 64.679 0.3 . 1 . . . . . 55 SER CB . 51448 1 257 . 1 . 1 55 55 SER N N 15 118.561 0.3 . 1 . . . . . 55 SER N . 51448 1 258 . 1 . 1 56 56 ARG H H 1 9.331 0.020 . 1 . . . . . 56 ARG H . 51448 1 259 . 1 . 1 56 56 ARG C C 13 177.985 0.3 . 1 . . . . . 56 ARG C . 51448 1 260 . 1 . 1 56 56 ARG CA C 13 61.044 0.3 . 1 . . . . . 56 ARG CA . 51448 1 261 . 1 . 1 56 56 ARG CB C 13 30.351 0.3 . 1 . . . . . 56 ARG CB . 51448 1 262 . 1 . 1 56 56 ARG N N 15 120.900 0.3 . 1 . . . . . 56 ARG N . 51448 1 263 . 1 . 1 57 57 GLY H H 1 8.614 0.020 . 1 . . . . . 57 GLY H . 51448 1 264 . 1 . 1 57 57 GLY CA C 13 47.093 0.3 . 1 . . . . . 57 GLY CA . 51448 1 265 . 1 . 1 57 57 GLY N N 15 104.337 0.3 . 1 . . . . . 57 GLY N . 51448 1 266 . 1 . 1 58 58 VAL H H 1 7.295 0.020 . 1 . . . . . 58 VAL H . 51448 1 267 . 1 . 1 58 58 VAL CA C 13 66.026 0.3 . 1 . . . . . 58 VAL CA . 51448 1 268 . 1 . 1 58 58 VAL CB C 13 32.441 0.3 . 1 . . . . . 58 VAL CB . 51448 1 269 . 1 . 1 58 58 VAL N N 15 122.022 0.3 . 1 . . . . . 58 VAL N . 51448 1 270 . 1 . 1 60 60 ALA H H 1 8.716 0.020 . 1 . . . . . 60 ALA H . 51448 1 271 . 1 . 1 60 60 ALA C C 13 178.865 0.3 . 1 . . . . . 60 ALA C . 51448 1 272 . 1 . 1 60 60 ALA CA C 13 55.144 0.3 . 1 . . . . . 60 ALA CA . 51448 1 273 . 1 . 1 60 60 ALA CB C 13 17.423 0.3 . 1 . . . . . 60 ALA CB . 51448 1 274 . 1 . 1 60 60 ALA N N 15 117.311 0.3 . 1 . . . . . 60 ALA N . 51448 1 275 . 1 . 1 61 61 ARG H H 1 7.093 0.020 . 1 . . . . . 61 ARG H . 51448 1 276 . 1 . 1 61 61 ARG C C 13 180.416 0.3 . 1 . . . . . 61 ARG C . 51448 1 277 . 1 . 1 61 61 ARG CA C 13 58.952 0.3 . 1 . . . . . 61 ARG CA . 51448 1 278 . 1 . 1 61 61 ARG CB C 13 29.538 0.3 . 1 . . . . . 61 ARG CB . 51448 1 279 . 1 . 1 61 61 ARG N N 15 115.887 0.3 . 1 . . . . . 61 ARG N . 51448 1 280 . 1 . 1 62 62 LEU H H 1 7.465 0.020 . 1 . . . . . 62 LEU H . 51448 1 281 . 1 . 1 62 62 LEU C C 13 176.947 0.3 . 1 . . . . . 62 LEU C . 51448 1 282 . 1 . 1 62 62 LEU CA C 13 57.613 0.3 . 1 . . . . . 62 LEU CA . 51448 1 283 . 1 . 1 62 62 LEU CB C 13 41.188 0.3 . 1 . . . . . 62 LEU CB . 51448 1 284 . 1 . 1 62 62 LEU N N 15 120.759 0.3 . 1 . . . . . 62 LEU N . 51448 1 285 . 1 . 1 63 63 LEU H H 1 7.207 0.020 . 1 . . . . . 63 LEU H . 51448 1 286 . 1 . 1 63 63 LEU C C 13 175.607 0.3 . 1 . . . . . 63 LEU C . 51448 1 287 . 1 . 1 63 63 LEU CA C 13 53.908 0.3 . 1 . . . . . 63 LEU CA . 51448 1 288 . 1 . 1 63 63 LEU CB C 13 42.081 0.3 . 1 . . . . . 63 LEU CB . 51448 1 289 . 1 . 1 63 63 LEU N N 15 114.324 0.3 . 1 . . . . . 63 LEU N . 51448 1 290 . 1 . 1 64 64 HIS H H 1 7.833 0.020 . 1 . . . . . 64 HIS H . 51448 1 291 . 1 . 1 64 64 HIS C C 13 173.445 0.3 . 1 . . . . . 64 HIS C . 51448 1 292 . 1 . 1 64 64 HIS CA C 13 56.702 0.3 . 1 . . . . . 64 HIS CA . 51448 1 293 . 1 . 1 64 64 HIS CB C 13 25.158 0.3 . 1 . . . . . 64 HIS CB . 51448 1 294 . 1 . 1 64 64 HIS N N 15 114.714 0.3 . 1 . . . . . 64 HIS N . 51448 1 295 . 1 . 1 65 65 THR H H 1 8.132 0.020 . 1 . . . . . 65 THR H . 51448 1 296 . 1 . 1 65 65 THR C C 13 172.605 0.3 . 1 . . . . . 65 THR C . 51448 1 297 . 1 . 1 65 65 THR CA C 13 59.214 0.3 . 1 . . . . . 65 THR CA . 51448 1 298 . 1 . 1 65 65 THR CB C 13 70.457 0.3 . 1 . . . . . 65 THR CB . 51448 1 299 . 1 . 1 65 65 THR N N 15 113.438 0.3 . 1 . . . . . 65 THR N . 51448 1 300 . 1 . 1 66 66 SER H H 1 8.359 0.020 . 1 . . . . . 66 SER H . 51448 1 301 . 1 . 1 66 66 SER C C 13 175.482 0.3 . 1 . . . . . 66 SER C . 51448 1 302 . 1 . 1 66 66 SER CA C 13 55.809 0.3 . 1 . . . . . 66 SER CA . 51448 1 303 . 1 . 1 66 66 SER CB C 13 65.635 0.3 . 1 . . . . . 66 SER CB . 51448 1 304 . 1 . 1 66 66 SER N N 15 116.449 0.3 . 1 . . . . . 66 SER N . 51448 1 305 . 1 . 1 67 67 SER H H 1 9.122 0.020 . 1 . . . . . 67 SER H . 51448 1 306 . 1 . 1 67 67 SER C C 13 176.161 0.3 . 1 . . . . . 67 SER C . 51448 1 307 . 1 . 1 67 67 SER CA C 13 62.132 0.3 . 1 . . . . . 67 SER CA . 51448 1 308 . 1 . 1 67 67 SER CB C 13 65.629 0.3 . 1 . . . . . 67 SER CB . 51448 1 309 . 1 . 1 67 67 SER N N 15 118.971 0.3 . 1 . . . . . 67 SER N . 51448 1 310 . 1 . 1 68 68 ARG H H 1 8.020 0.020 . 1 . . . . . 68 ARG H . 51448 1 311 . 1 . 1 68 68 ARG C C 13 177.840 0.3 . 1 . . . . . 68 ARG C . 51448 1 312 . 1 . 1 68 68 ARG CA C 13 58.364 0.3 . 1 . . . . . 68 ARG CA . 51448 1 313 . 1 . 1 68 68 ARG CB C 13 29.682 0.3 . 1 . . . . . 68 ARG CB . 51448 1 314 . 1 . 1 68 68 ARG N N 15 120.664 0.3 . 1 . . . . . 68 ARG N . 51448 1 315 . 1 . 1 69 69 THR H H 1 7.570 0.020 . 1 . . . . . 69 THR H . 51448 1 316 . 1 . 1 69 69 THR C C 13 174.409 0.3 . 1 . . . . . 69 THR C . 51448 1 317 . 1 . 1 69 69 THR CA C 13 66.489 0.3 . 1 . . . . . 69 THR CA . 51448 1 318 . 1 . 1 69 69 THR CB C 13 67.561 0.3 . 1 . . . . . 69 THR CB . 51448 1 319 . 1 . 1 69 69 THR N N 15 118.662 0.3 . 1 . . . . . 69 THR N . 51448 1 320 . 1 . 1 70 70 LEU H H 1 7.411 0.020 . 1 . . . . . 70 LEU H . 51448 1 321 . 1 . 1 70 70 LEU C C 13 178.072 0.3 . 1 . . . . . 70 LEU C . 51448 1 322 . 1 . 1 70 70 LEU CA C 13 57.602 0.3 . 1 . . . . . 70 LEU CA . 51448 1 323 . 1 . 1 70 70 LEU CB C 13 41.462 0.3 . 1 . . . . . 70 LEU CB . 51448 1 324 . 1 . 1 70 70 LEU N N 15 119.528 0.3 . 1 . . . . . 70 LEU N . 51448 1 325 . 1 . 1 71 71 GLU H H 1 8.350 0.020 . 1 . . . . . 71 GLU H . 51448 1 326 . 1 . 1 71 71 GLU C C 13 177.393 0.3 . 1 . . . . . 71 GLU C . 51448 1 327 . 1 . 1 71 71 GLU CA C 13 59.851 0.3 . 1 . . . . . 71 GLU CA . 51448 1 328 . 1 . 1 71 71 GLU CB C 13 28.450 0.3 . 1 . . . . . 71 GLU CB . 51448 1 329 . 1 . 1 71 71 GLU N N 15 118.685 0.3 . 1 . . . . . 71 GLU N . 51448 1 330 . 1 . 1 72 72 ASN H H 1 7.852 0.020 . 1 . . . . . 72 ASN H . 51448 1 331 . 1 . 1 72 72 ASN CA C 13 56.318 0.3 . 1 . . . . . 72 ASN CA . 51448 1 332 . 1 . 1 72 72 ASN CB C 13 37.139 0.3 . 1 . . . . . 72 ASN CB . 51448 1 333 . 1 . 1 72 72 ASN N N 15 118.040 0.3 . 1 . . . . . 72 ASN N . 51448 1 334 . 1 . 1 74 74 GLU H H 1 8.939 0.020 . 1 . . . . . 74 GLU H . 51448 1 335 . 1 . 1 74 74 GLU C C 13 177.268 0.3 . 1 . . . . . 74 GLU C . 51448 1 336 . 1 . 1 74 74 GLU CA C 13 59.813 0.3 . 1 . . . . . 74 GLU CA . 51448 1 337 . 1 . 1 74 74 GLU CB C 13 30.187 0.3 . 1 . . . . . 74 GLU CB . 51448 1 338 . 1 . 1 74 74 GLU N N 15 119.572 0.3 . 1 . . . . . 74 GLU N . 51448 1 339 . 1 . 1 75 75 GLN H H 1 8.070 0.020 . 1 . . . . . 75 GLN H . 51448 1 340 . 1 . 1 75 75 GLN C C 13 176.947 0.3 . 1 . . . . . 75 GLN C . 51448 1 341 . 1 . 1 75 75 GLN CA C 13 55.019 0.3 . 1 . . . . . 75 GLN CA . 51448 1 342 . 1 . 1 75 75 GLN CB C 13 29.124 0.3 . 1 . . . . . 75 GLN CB . 51448 1 343 . 1 . 1 75 75 GLN N N 15 112.889 0.3 . 1 . . . . . 75 GLN N . 51448 1 344 . 1 . 1 76 76 GLY H H 1 7.884 0.020 . 1 . . . . . 76 GLY H . 51448 1 345 . 1 . 1 76 76 GLY C C 13 174.517 0.3 . 1 . . . . . 76 GLY C . 51448 1 346 . 1 . 1 76 76 GLY CA C 13 46.295 0.3 . 1 . . . . . 76 GLY CA . 51448 1 347 . 1 . 1 76 76 GLY N N 15 107.600 0.3 . 1 . . . . . 76 GLY N . 51448 1 348 . 1 . 1 77 77 ARG H H 1 8.603 0.020 . 1 . . . . . 77 ARG H . 51448 1 349 . 1 . 1 77 77 ARG C C 13 176.018 0.3 . 1 . . . . . 77 ARG C . 51448 1 350 . 1 . 1 77 77 ARG CA C 13 57.182 0.3 . 1 . . . . . 77 ARG CA . 51448 1 351 . 1 . 1 77 77 ARG CB C 13 31.224 0.3 . 1 . . . . . 77 ARG CB . 51448 1 352 . 1 . 1 77 77 ARG N N 15 118.435 0.3 . 1 . . . . . 77 ARG N . 51448 1 353 . 1 . 1 78 78 SER H H 1 7.554 0.020 . 1 . . . . . 78 SER H . 51448 1 354 . 1 . 1 78 78 SER C C 13 172.426 0.3 . 1 . . . . . 78 SER C . 51448 1 355 . 1 . 1 78 78 SER CA C 13 56.483 0.3 . 1 . . . . . 78 SER CA . 51448 1 356 . 1 . 1 78 78 SER CB C 13 65.139 0.3 . 1 . . . . . 78 SER CB . 51448 1 357 . 1 . 1 78 78 SER N N 15 110.989 0.3 . 1 . . . . . 78 SER N . 51448 1 358 . 1 . 1 79 79 VAL H H 1 8.679 0.020 . 1 . . . . . 79 VAL H . 51448 1 359 . 1 . 1 79 79 VAL CA C 13 59.069 0.3 . 1 . . . . . 79 VAL CA . 51448 1 360 . 1 . 1 79 79 VAL CB C 13 33.669 0.3 . 1 . . . . . 79 VAL CB . 51448 1 361 . 1 . 1 79 79 VAL N N 15 121.551 0.3 . 1 . . . . . 79 VAL N . 51448 1 362 . 1 . 1 80 80 PRO C C 13 175.214 0.3 . 1 . . . . . 80 PRO C . 51448 1 363 . 1 . 1 80 80 PRO CA C 13 61.363 0.3 . 1 . . . . . 80 PRO CA . 51448 1 364 . 1 . 1 80 80 PRO CB C 13 30.050 0.3 . 1 . . . . . 80 PRO CB . 51448 1 365 . 1 . 1 81 81 ASN H H 1 7.202 0.020 . 1 . . . . . 81 ASN H . 51448 1 366 . 1 . 1 81 81 ASN C C 13 174.999 0.3 . 1 . . . . . 81 ASN C . 51448 1 367 . 1 . 1 81 81 ASN CA C 13 52.942 0.3 . 1 . . . . . 81 ASN CA . 51448 1 368 . 1 . 1 81 81 ASN CB C 13 38.852 0.3 . 1 . . . . . 81 ASN CB . 51448 1 369 . 1 . 1 81 81 ASN N N 15 115.480 0.3 . 1 . . . . . 81 ASN N . 51448 1 370 . 1 . 1 82 82 GLY H H 1 9.043 0.020 . 1 . . . . . 82 GLY H . 51448 1 371 . 1 . 1 82 82 GLY CA C 13 47.758 0.3 . 1 . . . . . 82 GLY CA . 51448 1 372 . 1 . 1 82 82 GLY N N 15 103.938 0.3 . 1 . . . . . 82 GLY N . 51448 1 373 . 1 . 1 83 83 GLN H H 1 8.238 0.020 . 1 . . . . . 83 GLN H . 51448 1 374 . 1 . 1 83 83 GLN C C 13 176.554 0.3 . 1 . . . . . 83 GLN C . 51448 1 375 . 1 . 1 83 83 GLN CA C 13 61.429 0.3 . 1 . . . . . 83 GLN CA . 51448 1 376 . 1 . 1 83 83 GLN CB C 13 26.804 0.3 . 1 . . . . . 83 GLN CB . 51448 1 377 . 1 . 1 83 83 GLN N N 15 121.090 0.3 . 1 . . . . . 83 GLN N . 51448 1 378 . 1 . 1 84 84 ALA H H 1 8.318 0.020 . 1 . . . . . 84 ALA H . 51448 1 379 . 1 . 1 84 84 ALA C C 13 178.662 0.3 . 1 . . . . . 84 ALA C . 51448 1 380 . 1 . 1 84 84 ALA CA C 13 55.160 0.3 . 1 . . . . . 84 ALA CA . 51448 1 381 . 1 . 1 84 84 ALA CB C 13 18.986 0.3 . 1 . . . . . 84 ALA CB . 51448 1 382 . 1 . 1 84 84 ALA N N 15 125.544 0.3 . 1 . . . . . 84 ALA N . 51448 1 383 . 1 . 1 85 85 VAL H H 1 8.240 0.020 . 1 . . . . . 85 VAL H . 51448 1 384 . 1 . 1 85 85 VAL C C 13 176.930 0.3 . 1 . . . . . 85 VAL C . 51448 1 385 . 1 . 1 85 85 VAL CA C 13 67.614 0.3 . 1 . . . . . 85 VAL CA . 51448 1 386 . 1 . 1 85 85 VAL CB C 13 31.066 0.3 . 1 . . . . . 85 VAL CB . 51448 1 387 . 1 . 1 85 85 VAL N N 15 115.684 0.3 . 1 . . . . . 85 VAL N . 51448 1 388 . 1 . 1 86 86 THR H H 1 7.322 0.020 . 1 . . . . . 86 THR H . 51448 1 389 . 1 . 1 86 86 THR CA C 13 67.855 0.3 . 1 . . . . . 86 THR CA . 51448 1 390 . 1 . 1 86 86 THR N N 15 115.458 0.3 . 1 . . . . . 86 THR N . 51448 1 391 . 1 . 1 88 88 LEU H H 1 8.268 0.020 . 1 . . . . . 88 LEU H . 51448 1 392 . 1 . 1 88 88 LEU C C 13 178.177 0.3 . 1 . . . . . 88 LEU C . 51448 1 393 . 1 . 1 88 88 LEU CA C 13 58.392 0.3 . 1 . . . . . 88 LEU CA . 51448 1 394 . 1 . 1 88 88 LEU CB C 13 42.349 0.3 . 1 . . . . . 88 LEU CB . 51448 1 395 . 1 . 1 88 88 LEU N N 15 117.967 0.3 . 1 . . . . . 88 LEU N . 51448 1 396 . 1 . 1 89 89 LYS H H 1 8.429 0.020 . 1 . . . . . 89 LYS H . 51448 1 397 . 1 . 1 89 89 LYS C C 13 176.357 0.3 . 1 . . . . . 89 LYS C . 51448 1 398 . 1 . 1 89 89 LYS CA C 13 56.486 0.3 . 1 . . . . . 89 LYS CA . 51448 1 399 . 1 . 1 89 89 LYS CB C 13 32.107 0.3 . 1 . . . . . 89 LYS CB . 51448 1 400 . 1 . 1 89 89 LYS N N 15 116.756 0.3 . 1 . . . . . 89 LYS N . 51448 1 401 . 1 . 1 90 90 LEU H H 1 8.542 0.020 . 1 . . . . . 90 LEU H . 51448 1 402 . 1 . 1 90 90 LEU C C 13 178.466 0.3 . 1 . . . . . 90 LEU C . 51448 1 403 . 1 . 1 90 90 LEU CA C 13 58.446 0.3 . 1 . . . . . 90 LEU CA . 51448 1 404 . 1 . 1 90 90 LEU CB C 13 42.353 0.3 . 1 . . . . . 90 LEU CB . 51448 1 405 . 1 . 1 90 90 LEU N N 15 121.037 0.3 . 1 . . . . . 90 LEU N . 51448 1 406 . 1 . 1 91 91 VAL H H 1 8.105 0.020 . 1 . . . . . 91 VAL H . 51448 1 407 . 1 . 1 91 91 VAL C C 13 175.964 0.3 . 1 . . . . . 91 VAL C . 51448 1 408 . 1 . 1 91 91 VAL CA C 13 65.337 0.3 . 1 . . . . . 91 VAL CA . 51448 1 409 . 1 . 1 91 91 VAL CB C 13 31.252 0.3 . 1 . . . . . 91 VAL CB . 51448 1 410 . 1 . 1 91 91 VAL N N 15 116.668 0.3 . 1 . . . . . 91 VAL N . 51448 1 411 . 1 . 1 92 92 GLN H H 1 7.870 0.020 . 1 . . . . . 92 GLN H . 51448 1 412 . 1 . 1 92 92 GLN C C 13 177.572 0.3 . 1 . . . . . 92 GLN C . 51448 1 413 . 1 . 1 92 92 GLN CA C 13 58.756 0.3 . 1 . . . . . 92 GLN CA . 51448 1 414 . 1 . 1 92 92 GLN CB C 13 29.606 0.3 . 1 . . . . . 92 GLN CB . 51448 1 415 . 1 . 1 92 92 GLN N N 15 116.833 0.3 . 1 . . . . . 92 GLN N . 51448 1 416 . 1 . 1 93 93 ARG H H 1 7.600 0.020 . 1 . . . . . 93 ARG H . 51448 1 417 . 1 . 1 93 93 ARG C C 13 176.179 0.3 . 1 . . . . . 93 ARG C . 51448 1 418 . 1 . 1 93 93 ARG CA C 13 56.380 0.3 . 1 . . . . . 93 ARG CA . 51448 1 419 . 1 . 1 93 93 ARG CB C 13 31.412 0.3 . 1 . . . . . 93 ARG CB . 51448 1 420 . 1 . 1 93 93 ARG N N 15 114.297 0.3 . 1 . . . . . 93 ARG N . 51448 1 421 . 1 . 1 94 94 HIS H H 1 8.503 0.020 . 1 . . . . . 94 HIS H . 51448 1 422 . 1 . 1 94 94 HIS CA C 13 52.752 0.3 . 1 . . . . . 94 HIS CA . 51448 1 423 . 1 . 1 94 94 HIS CB C 13 28.226 0.3 . 1 . . . . . 94 HIS CB . 51448 1 424 . 1 . 1 94 94 HIS N N 15 115.602 0.3 . 1 . . . . . 94 HIS N . 51448 1 425 . 1 . 1 95 95 PRO C C 13 178.072 0.3 . 1 . . . . . 95 PRO C . 51448 1 426 . 1 . 1 95 95 PRO CA C 13 62.659 0.3 . 1 . . . . . 95 PRO CA . 51448 1 427 . 1 . 1 95 95 PRO CB C 13 32.126 0.3 . 1 . . . . . 95 PRO CB . 51448 1 428 . 1 . 1 96 96 GLU H H 1 10.307 0.020 . 1 . . . . . 96 GLU H . 51448 1 429 . 1 . 1 96 96 GLU C C 13 176.875 0.3 . 1 . . . . . 96 GLU C . 51448 1 430 . 1 . 1 96 96 GLU CA C 13 58.294 0.3 . 1 . . . . . 96 GLU CA . 51448 1 431 . 1 . 1 96 96 GLU CB C 13 26.729 0.3 . 1 . . . . . 96 GLU CB . 51448 1 432 . 1 . 1 96 96 GLU N N 15 121.512 0.3 . 1 . . . . . 96 GLU N . 51448 1 433 . 1 . 1 97 97 THR H H 1 8.705 0.020 . 1 . . . . . 97 THR H . 51448 1 434 . 1 . 1 97 97 THR C C 13 176.250 0.3 . 1 . . . . . 97 THR C . 51448 1 435 . 1 . 1 97 97 THR CA C 13 66.326 0.3 . 1 . . . . . 97 THR CA . 51448 1 436 . 1 . 1 97 97 THR CB C 13 69.307 0.3 . 1 . . . . . 97 THR CB . 51448 1 437 . 1 . 1 97 97 THR N N 15 117.570 0.3 . 1 . . . . . 97 THR N . 51448 1 438 . 1 . 1 98 98 LEU H H 1 7.642 0.020 . 1 . . . . . 98 LEU H . 51448 1 439 . 1 . 1 98 98 LEU C C 13 178.376 0.3 . 1 . . . . . 98 LEU C . 51448 1 440 . 1 . 1 98 98 LEU CA C 13 58.537 0.3 . 1 . . . . . 98 LEU CA . 51448 1 441 . 1 . 1 98 98 LEU CB C 13 41.033 0.3 . 1 . . . . . 98 LEU CB . 51448 1 442 . 1 . 1 98 98 LEU N N 15 121.036 0.3 . 1 . . . . . 98 LEU N . 51448 1 443 . 1 . 1 99 99 SER H H 1 7.476 0.020 . 1 . . . . . 99 SER H . 51448 1 444 . 1 . 1 99 99 SER C C 13 176.216 0.3 . 1 . . . . . 99 SER C . 51448 1 445 . 1 . 1 99 99 SER CA C 13 61.104 0.3 . 1 . . . . . 99 SER CA . 51448 1 446 . 1 . 1 99 99 SER CB C 13 62.168 0.3 . 1 . . . . . 99 SER CB . 51448 1 447 . 1 . 1 99 99 SER N N 15 113.585 0.3 . 1 . . . . . 99 SER N . 51448 1 448 . 1 . 1 100 100 HIS H H 1 7.198 0.020 . 1 . . . . . 100 HIS H . 51448 1 449 . 1 . 1 100 100 HIS CA C 13 55.822 0.3 . 1 . . . . . 100 HIS CA . 51448 1 450 . 1 . 1 100 100 HIS CB C 13 29.026 0.3 . 1 . . . . . 100 HIS CB . 51448 1 451 . 1 . 1 100 100 HIS N N 15 117.428 0.3 . 1 . . . . . 100 HIS N . 51448 1 452 . 1 . 1 101 101 ILE C C 13 178.108 0.3 . 1 . . . . . 101 ILE C . 51448 1 453 . 1 . 1 101 101 ILE CA C 13 65.131 0.3 . 1 . . . . . 101 ILE CA . 51448 1 454 . 1 . 1 101 101 ILE CB C 13 38.187 0.3 . 1 . . . . . 101 ILE CB . 51448 1 455 . 1 . 1 102 102 ALA H H 1 7.854 0.020 . 1 . . . . . 102 ALA H . 51448 1 456 . 1 . 1 102 102 ALA C C 13 177.733 0.3 . 1 . . . . . 102 ALA C . 51448 1 457 . 1 . 1 102 102 ALA CA C 13 54.069 0.3 . 1 . . . . . 102 ALA CA . 51448 1 458 . 1 . 1 102 102 ALA CB C 13 18.458 0.3 . 1 . . . . . 102 ALA CB . 51448 1 459 . 1 . 1 102 102 ALA N N 15 121.956 0.3 . 1 . . . . . 102 ALA N . 51448 1 460 . 1 . 1 103 103 GLU H H 1 7.157 0.020 . 1 . . . . . 103 GLU H . 51448 1 461 . 1 . 1 103 103 GLU C C 13 176.214 0.3 . 1 . . . . . 103 GLU C . 51448 1 462 . 1 . 1 103 103 GLU CA C 13 55.839 0.3 . 1 . . . . . 103 GLU CA . 51448 1 463 . 1 . 1 103 103 GLU CB C 13 30.002 0.3 . 1 . . . . . 103 GLU CB . 51448 1 464 . 1 . 1 103 103 GLU N N 15 114.389 0.3 . 1 . . . . . 103 GLU N . 51448 1 465 . 1 . 1 104 104 LEU H H 1 7.370 0.020 . 1 . . . . . 104 LEU H . 51448 1 466 . 1 . 1 104 104 LEU CA C 13 56.706 0.3 . 1 . . . . . 104 LEU CA . 51448 1 467 . 1 . 1 104 104 LEU CB C 13 42.630 0.3 . 1 . . . . . 104 LEU CB . 51448 1 468 . 1 . 1 104 104 LEU N N 15 124.057 0.3 . 1 . . . . . 104 LEU N . 51448 1 stop_ save_