data_50437 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50437 _Entry.Title ; Mutation that removes disulfide in HdeA results in an unfolded protein that gains structure at low pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-08-14 _Entry.Accession_date 2020-08-14 _Entry.Last_release_date 2020-08-17 _Entry.Original_release_date 2020-08-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'M. Imex' Aguirre-Cardenas . . . . 50437 2 Dane Geddes-Buehre . . . . 50437 3 Karin Crowhurst . A. . 0000-0002-7808-6305 50437 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50437 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 433 50437 '15N chemical shifts' 164 50437 '1H chemical shifts' 164 50437 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 . . 2021-07-01 2020-08-14 update BMRB 'update entry citation' 50437 1 . . 2020-11-02 2020-08-14 original author 'original release' 50437 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50421 'chemical shift assignments and dynamics data of HdeA, wild type' 50437 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50437 _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 ; Removal of disulfide from acid stress chaperone HdeA does not wholly eliminate structure or function at low pH ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 27 _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 101064 _Citation.Page_last 101064 _Citation.Year 2021 _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 'M. Imex' Aguirre-Cardenas M. . . . 50437 1 2 Dane Geddes-Buehre D. H. . . 50437 1 3 Karin Crowhurst K. . . . 50437 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50437 _Assembly.ID 1 _Assembly.Name HdeA-C18S-C66S _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 9709 _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 HdeA-C18S-C66S 1 $entity_1 . . yes native no no . . . 50437 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50437 _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 ; ADAQKAADNKKPVNSWTSED FLAVDESFQPTAVGFAEALN NKDKPEDAVLDVQGIATVTP AIVQASTQDKQANFKDKVKG EWDKIKKDM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 89 _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 . ALA . 50437 1 2 . ASP . 50437 1 3 . ALA . 50437 1 4 . GLN . 50437 1 5 . LYS . 50437 1 6 . ALA . 50437 1 7 . ALA . 50437 1 8 . ASP . 50437 1 9 . ASN . 50437 1 10 . LYS . 50437 1 11 . LYS . 50437 1 12 . PRO . 50437 1 13 . VAL . 50437 1 14 . ASN . 50437 1 15 . SER . 50437 1 16 . TRP . 50437 1 17 . THR . 50437 1 18 . SER . 50437 1 19 . GLU . 50437 1 20 . ASP . 50437 1 21 . PHE . 50437 1 22 . LEU . 50437 1 23 . ALA . 50437 1 24 . VAL . 50437 1 25 . ASP . 50437 1 26 . GLU . 50437 1 27 . SER . 50437 1 28 . PHE . 50437 1 29 . GLN . 50437 1 30 . PRO . 50437 1 31 . THR . 50437 1 32 . ALA . 50437 1 33 . VAL . 50437 1 34 . GLY . 50437 1 35 . PHE . 50437 1 36 . ALA . 50437 1 37 . GLU . 50437 1 38 . ALA . 50437 1 39 . LEU . 50437 1 40 . ASN . 50437 1 41 . ASN . 50437 1 42 . LYS . 50437 1 43 . ASP . 50437 1 44 . LYS . 50437 1 45 . PRO . 50437 1 46 . GLU . 50437 1 47 . ASP . 50437 1 48 . ALA . 50437 1 49 . VAL . 50437 1 50 . LEU . 50437 1 51 . ASP . 50437 1 52 . VAL . 50437 1 53 . GLN . 50437 1 54 . GLY . 50437 1 55 . ILE . 50437 1 56 . ALA . 50437 1 57 . THR . 50437 1 58 . VAL . 50437 1 59 . THR . 50437 1 60 . PRO . 50437 1 61 . ALA . 50437 1 62 . ILE . 50437 1 63 . VAL . 50437 1 64 . GLN . 50437 1 65 . ALA . 50437 1 66 . SER . 50437 1 67 . THR . 50437 1 68 . GLN . 50437 1 69 . ASP . 50437 1 70 . LYS . 50437 1 71 . GLN . 50437 1 72 . ALA . 50437 1 73 . ASN . 50437 1 74 . PHE . 50437 1 75 . LYS . 50437 1 76 . ASP . 50437 1 77 . LYS . 50437 1 78 . VAL . 50437 1 79 . LYS . 50437 1 80 . GLY . 50437 1 81 . GLU . 50437 1 82 . TRP . 50437 1 83 . ASP . 50437 1 84 . LYS . 50437 1 85 . ILE . 50437 1 86 . LYS . 50437 1 87 . LYS . 50437 1 88 . ASP . 50437 1 89 . MET . 50437 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 . ALA 1 1 50437 1 . ASP 2 2 50437 1 . ALA 3 3 50437 1 . GLN 4 4 50437 1 . LYS 5 5 50437 1 . ALA 6 6 50437 1 . ALA 7 7 50437 1 . ASP 8 8 50437 1 . ASN 9 9 50437 1 . LYS 10 10 50437 1 . LYS 11 11 50437 1 . PRO 12 12 50437 1 . VAL 13 13 50437 1 . ASN 14 14 50437 1 . SER 15 15 50437 1 . TRP 16 16 50437 1 . THR 17 17 50437 1 . SER 18 18 50437 1 . GLU 19 19 50437 1 . ASP 20 20 50437 1 . PHE 21 21 50437 1 . LEU 22 22 50437 1 . ALA 23 23 50437 1 . VAL 24 24 50437 1 . ASP 25 25 50437 1 . GLU 26 26 50437 1 . SER 27 27 50437 1 . PHE 28 28 50437 1 . GLN 29 29 50437 1 . PRO 30 30 50437 1 . THR 31 31 50437 1 . ALA 32 32 50437 1 . VAL 33 33 50437 1 . GLY 34 34 50437 1 . PHE 35 35 50437 1 . ALA 36 36 50437 1 . GLU 37 37 50437 1 . ALA 38 38 50437 1 . LEU 39 39 50437 1 . ASN 40 40 50437 1 . ASN 41 41 50437 1 . LYS 42 42 50437 1 . ASP 43 43 50437 1 . LYS 44 44 50437 1 . PRO 45 45 50437 1 . GLU 46 46 50437 1 . ASP 47 47 50437 1 . ALA 48 48 50437 1 . VAL 49 49 50437 1 . LEU 50 50 50437 1 . ASP 51 51 50437 1 . VAL 52 52 50437 1 . GLN 53 53 50437 1 . GLY 54 54 50437 1 . ILE 55 55 50437 1 . ALA 56 56 50437 1 . THR 57 57 50437 1 . VAL 58 58 50437 1 . THR 59 59 50437 1 . PRO 60 60 50437 1 . ALA 61 61 50437 1 . ILE 62 62 50437 1 . VAL 63 63 50437 1 . GLN 64 64 50437 1 . ALA 65 65 50437 1 . SER 66 66 50437 1 . THR 67 67 50437 1 . GLN 68 68 50437 1 . ASP 69 69 50437 1 . LYS 70 70 50437 1 . GLN 71 71 50437 1 . ALA 72 72 50437 1 . ASN 73 73 50437 1 . PHE 74 74 50437 1 . LYS 75 75 50437 1 . ASP 76 76 50437 1 . LYS 77 77 50437 1 . VAL 78 78 50437 1 . LYS 79 79 50437 1 . GLY 80 80 50437 1 . GLU 81 81 50437 1 . TRP 82 82 50437 1 . ASP 83 83 50437 1 . LYS 84 84 50437 1 . ILE 85 85 50437 1 . LYS 86 86 50437 1 . LYS 87 87 50437 1 . ASP 88 88 50437 1 . MET 89 89 50437 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 50437 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50437 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 50437 _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 . . pET21a . . . 50437 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50437 _Sample.ID 1 _Sample.Name 'HdeA-C18S-C66S at pH 2' _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 HdeA-C18S-C66S '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.45 0.1 0.8 mM . . . . 50437 1 2 'sodium citrate' 'natural abundance' . . . . . . 50 . . mM . . . . 50437 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50437 _Sample.ID 2 _Sample.Name 'HdeA-C18S-C66S at pH 6' _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 HdeA-C18S-C66S '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.45 0.1 0.8 mM . . . . 50437 2 2 'sodium citrate' 'natural abundance' . . . . . . 50 . . mM . . . . 50437 2 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 50437 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'pH 2' _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' 0.05 . M 50437 1 pH 2.0 . pH 50437 1 pressure 1 . atm 50437 1 temperature 298 . K 50437 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 50437 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'pH 6' _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' 0.05 . M 50437 2 pH 6.0 . pH 50437 2 pressure 1 . atm 50437 2 temperature 298 . K 50437 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50437 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50437 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50437 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 4.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50437 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50437 _Software.ID 3 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50437 3 'data analysis' . 50437 3 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 50437 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Agnes _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50437 _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 . . . . . . . . . . . . . . . . . 50437 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50437 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50437 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50437 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50437 1 6 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50437 1 7 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50437 1 8 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50437 1 9 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50437 1 10 '3D HN(CA)CO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50437 1 11 '3D HNN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50437 1 12 '3D HNN' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50437 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 50437 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'HdeA-C18S-C66S at pH 2' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water carbon . . . . ppm 4.772 internal indirect 1 . . . . . 50437 1 H 1 water protons . . . . ppm 4.772 internal direct 1 . . . . . 50437 1 N 15 water nitrogen . . . . ppm 4.772 internal indirect 1 . . . . . 50437 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 50437 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name 'HdeA-C18S-C66S at pH 6' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water carbon . . . . ppm 4.772 internal indirect 1 . . . . . 50437 2 H 1 water protons . . . . ppm 4.772 internal direct 1 . . . . . 50437 2 N 15 water nitrogen . . . . ppm 4.772 internal indirect 1 . . . . . 50437 2 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 50437 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'HdeA-C18S-C66S at pH 2' _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' . . . 50437 1 3 '3D CBCA(CO)NH' . . . 50437 1 5 '3D HNCO' . . . 50437 1 7 '3D HNCACB' . . . 50437 1 9 '3D HN(CA)CO' . . . 50437 1 11 '3D HNN' . . . 50437 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 3 $software_3 . . 50437 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 1 1 ALA CA C 13 51.782 . . . . . . . . 1 ALA CA . 50437 1 2 . 1 . 1 1 1 ALA CB C 13 19.365 . . . . . . . . 1 ALA CB . 50437 1 3 . 1 . 1 2 2 ASP H H 1 8.799 . . . . . . . . 2 ASP HN . 50437 1 4 . 1 . 1 2 2 ASP CA C 13 53.009 . . . . . . . . 2 ASP CA . 50437 1 5 . 1 . 1 2 2 ASP CB C 13 38.273 . . . . . . . . 2 ASP CB . 50437 1 6 . 1 . 1 2 2 ASP N N 15 119.055 . . . . . . . . 2 ASP N . 50437 1 7 . 1 . 1 3 3 ALA H H 1 8.490 . . . . . . . . 3 ALA HN . 50437 1 8 . 1 . 1 3 3 ALA CA C 13 52.761 . . . . . . . . 3 ALA CA . 50437 1 9 . 1 . 1 3 3 ALA CB C 13 19.199 . . . . . . . . 3 ALA CB . 50437 1 10 . 1 . 1 3 3 ALA N N 15 125.480 . . . . . . . . 3 ALA N . 50437 1 11 . 1 . 1 4 4 GLN H H 1 8.309 . . . . . . . . 4 GLN HN . 50437 1 12 . 1 . 1 4 4 GLN CA C 13 55.950 . . . . . . . . 4 GLN CA . 50437 1 13 . 1 . 1 4 4 GLN CB C 13 29.514 . . . . . . . . 4 GLN CB . 50437 1 14 . 1 . 1 4 4 GLN N N 15 119.604 . . . . . . . . 4 GLN N . 50437 1 15 . 1 . 1 5 5 LYS H H 1 8.269 . . . . . . . . 5 LYS HN . 50437 1 16 . 1 . 1 5 5 LYS CA C 13 56.353 . . . . . . . . 5 LYS CA . 50437 1 17 . 1 . 1 5 5 LYS CB C 13 33.144 . . . . . . . . 5 LYS CB . 50437 1 18 . 1 . 1 5 5 LYS N N 15 122.819 . . . . . . . . 5 LYS N . 50437 1 19 . 1 . 1 6 6 ALA H H 1 8.290 . . . . . . . . 6 ALA HN . 50437 1 20 . 1 . 1 6 6 ALA CA C 13 52.518 . . . . . . . . 6 ALA CA . 50437 1 21 . 1 . 1 6 6 ALA CB C 13 19.273 . . . . . . . . 6 ALA CB . 50437 1 22 . 1 . 1 6 6 ALA N N 15 125.533 . . . . . . . . 6 ALA N . 50437 1 23 . 1 . 1 7 7 ALA H H 1 8.279 . . . . . . . . 7 ALA HN . 50437 1 24 . 1 . 1 7 7 ALA CA C 13 52.580 . . . . . . . . 7 ALA CA . 50437 1 25 . 1 . 1 7 7 ALA CB C 13 19.232 . . . . . . . . 7 ALA CB . 50437 1 26 . 1 . 1 7 7 ALA N N 15 123.313 . . . . . . . . 7 ALA N . 50437 1 27 . 1 . 1 8 8 ASP H H 1 8.359 . . . . . . . . 8 ASP HN . 50437 1 28 . 1 . 1 8 8 ASP CA C 13 52.761 . . . . . . . . 8 ASP CA . 50437 1 29 . 1 . 1 8 8 ASP CB C 13 38.104 . . . . . . . . 8 ASP CB . 50437 1 30 . 1 . 1 8 8 ASP N N 15 117.903 . . . . . . . . 8 ASP N . 50437 1 31 . 1 . 1 9 9 ASN H H 1 8.309 . . . . . . . . 9 ASN HN . 50437 1 32 . 1 . 1 9 9 ASN CA C 13 53.298 . . . . . . . . 9 ASN CA . 50437 1 33 . 1 . 1 9 9 ASN CB C 13 39.113 . . . . . . . . 9 ASN CB . 50437 1 34 . 1 . 1 9 9 ASN N N 15 119.604 . . . . . . . . 9 ASN N . 50437 1 35 . 1 . 1 10 10 LYS H H 1 8.126 . . . . . . . . 10 LYS HN . 50437 1 36 . 1 . 1 10 10 LYS CA C 13 56.383 . . . . . . . . 10 LYS CA . 50437 1 37 . 1 . 1 10 10 LYS CB C 13 32.978 . . . . . . . . 10 LYS CB . 50437 1 38 . 1 . 1 10 10 LYS N N 15 121.379 . . . . . . . . 10 LYS N . 50437 1 39 . 1 . 1 11 11 LYS H H 1 8.263 . . . . . . . . 11 LYS HN . 50437 1 40 . 1 . 1 11 11 LYS CA C 13 54.266 . . . . . . . . 11 LYS CA . 50437 1 41 . 1 . 1 11 11 LYS CB C 13 32.670 . . . . . . . . 11 LYS CB . 50437 1 42 . 1 . 1 11 11 LYS N N 15 124.129 . . . . . . . . 11 LYS N . 50437 1 43 . 1 . 1 12 12 PRO CA C 13 63.016 . . . . . . . . 12 PRO CA . 50437 1 44 . 1 . 1 13 13 VAL H H 1 8.220 . . . . . . . . 13 VAL HN . 50437 1 45 . 1 . 1 13 13 VAL CA C 13 62.527 . . . . . . . . 13 VAL CA . 50437 1 46 . 1 . 1 13 13 VAL CB C 13 32.816 . . . . . . . . 13 VAL CB . 50437 1 47 . 1 . 1 13 13 VAL N N 15 120.349 . . . . . . . . 13 VAL N . 50437 1 48 . 1 . 1 14 14 ASN H H 1 8.384 . . . . . . . . 14 ASN HN . 50437 1 49 . 1 . 1 14 14 ASN CA C 13 52.991 . . . . . . . . 14 ASN CA . 50437 1 50 . 1 . 1 14 14 ASN CB C 13 38.928 . . . . . . . . 14 ASN CB . 50437 1 51 . 1 . 1 14 14 ASN N N 15 121.737 . . . . . . . . 14 ASN N . 50437 1 52 . 1 . 1 15 15 SER H H 1 8.177 . . . . . . . . 15 SER HN . 50437 1 53 . 1 . 1 15 15 SER CA C 13 58.569 . . . . . . . . 15 SER CA . 50437 1 54 . 1 . 1 15 15 SER CB C 13 63.678 . . . . . . . . 15 SER CB . 50437 1 55 . 1 . 1 15 15 SER N N 15 116.157 . . . . . . . . 15 SER N . 50437 1 56 . 1 . 1 16 16 TRP H H 1 8.112 . . . . . . . . 16 TRP HN . 50437 1 57 . 1 . 1 16 16 TRP CA C 13 57.674 . . . . . . . . 16 TRP CA . 50437 1 58 . 1 . 1 16 16 TRP CB C 13 29.562 . . . . . . . . 16 TRP CB . 50437 1 59 . 1 . 1 16 16 TRP N N 15 122.736 . . . . . . . . 16 TRP N . 50437 1 60 . 1 . 1 17 17 THR H H 1 7.806 . . . . . . . . 17 THR HN . 50437 1 61 . 1 . 1 17 17 THR CA C 13 61.773 . . . . . . . . 17 THR CA . 50437 1 62 . 1 . 1 17 17 THR CB C 13 69.957 . . . . . . . . 17 THR CB . 50437 1 63 . 1 . 1 17 17 THR N N 15 114.974 . . . . . . . . 17 THR N . 50437 1 64 . 1 . 1 18 18 SER H H 1 8.152 . . . . . . . . 18 SER HN . 50437 1 65 . 1 . 1 18 18 SER CA C 13 58.889 . . . . . . . . 18 SER CA . 50437 1 66 . 1 . 1 18 18 SER CB C 13 63.605 . . . . . . . . 18 SER CB . 50437 1 67 . 1 . 1 18 18 SER N N 15 117.290 . . . . . . . . 18 SER N . 50437 1 68 . 1 . 1 19 19 GLU H H 1 8.171 . . . . . . . . 19 GLU HN . 50437 1 69 . 1 . 1 19 19 GLU CA C 13 56.224 . . . . . . . . 19 GLU CA . 50437 1 70 . 1 . 1 19 19 GLU CB C 13 28.549 . . . . . . . . 19 GLU CB . 50437 1 71 . 1 . 1 19 19 GLU N N 15 121.252 . . . . . . . . 19 GLU N . 50437 1 72 . 1 . 1 20 20 ASP H H 1 8.202 . . . . . . . . 20 ASP HN . 50437 1 73 . 1 . 1 20 20 ASP CA C 13 53.048 . . . . . . . . 20 ASP CA . 50437 1 74 . 1 . 1 20 20 ASP CB C 13 37.843 . . . . . . . . 20 ASP CB . 50437 1 75 . 1 . 1 20 20 ASP N N 15 119.089 . . . . . . . . 20 ASP N . 50437 1 76 . 1 . 1 21 21 PHE H H 1 7.964 . . . . . . . . 21 PHE HN . 50437 1 77 . 1 . 1 21 21 PHE CA C 13 58.176 . . . . . . . . 21 PHE CA . 50437 1 78 . 1 . 1 21 21 PHE CB C 13 39.287 . . . . . . . . 21 PHE CB . 50437 1 79 . 1 . 1 21 21 PHE N N 15 120.319 . . . . . . . . 21 PHE N . 50437 1 80 . 1 . 1 22 22 LEU H H 1 7.906 . . . . . . . . 22 LEU HN . 50437 1 81 . 1 . 1 22 22 LEU CA C 13 55.160 . . . . . . . . 22 LEU CA . 50437 1 82 . 1 . 1 22 22 LEU CB C 13 42.437 . . . . . . . . 22 LEU CB . 50437 1 83 . 1 . 1 22 22 LEU N N 15 122.785 . . . . . . . . 22 LEU N . 50437 1 84 . 1 . 1 23 23 ALA H H 1 8.010 . . . . . . . . 23 ALA HN . 50437 1 85 . 1 . 1 23 23 ALA CA C 13 52.716 . . . . . . . . 23 ALA CA . 50437 1 86 . 1 . 1 23 23 ALA CB C 13 19.084 . . . . . . . . 23 ALA CB . 50437 1 87 . 1 . 1 23 23 ALA N N 15 124.368 . . . . . . . . 23 ALA N . 50437 1 88 . 1 . 1 24 24 VAL H H 1 7.902 . . . . . . . . 24 VAL HN . 50437 1 89 . 1 . 1 24 24 VAL CA C 13 62.579 . . . . . . . . 24 VAL CA . 50437 1 90 . 1 . 1 24 24 VAL CB C 13 32.734 . . . . . . . . 24 VAL CB . 50437 1 91 . 1 . 1 24 24 VAL N N 15 117.997 . . . . . . . . 24 VAL N . 50437 1 92 . 1 . 1 25 25 ASP H H 1 8.396 . . . . . . . . 25 ASP HN . 50437 1 93 . 1 . 1 25 25 ASP CA C 13 53.340 . . . . . . . . 25 ASP CA . 50437 1 94 . 1 . 1 25 25 ASP CB C 13 38.427 . . . . . . . . 25 ASP CB . 50437 1 95 . 1 . 1 25 25 ASP N N 15 121.201 . . . . . . . . 25 ASP N . 50437 1 96 . 1 . 1 26 26 GLU H H 1 8.192 . . . . . . . . 26 GLU HN . 50437 1 97 . 1 . 1 26 26 GLU CA C 13 55.900 . . . . . . . . 26 GLU CA . 50437 1 98 . 1 . 1 26 26 GLU CB C 13 28.794 . . . . . . . . 26 GLU CB . 50437 1 99 . 1 . 1 26 26 GLU N N 15 120.643 . . . . . . . . 26 GLU N . 50437 1 100 . 1 . 1 27 27 SER H H 1 8.130 . . . . . . . . 27 SER HN . 50437 1 101 . 1 . 1 27 27 SER CA C 13 58.374 . . . . . . . . 27 SER CA . 50437 1 102 . 1 . 1 27 27 SER CB C 13 63.672 . . . . . . . . 27 SER CB . 50437 1 103 . 1 . 1 27 27 SER N N 15 115.997 . . . . . . . . 27 SER N . 50437 1 104 . 1 . 1 28 28 PHE H H 1 8.698 . . . . . . . . 28 PHE HN . 50437 1 105 . 1 . 1 28 28 PHE CA C 13 57.761 . . . . . . . . 28 PHE CA . 50437 1 106 . 1 . 1 28 28 PHE CB C 13 39.730 . . . . . . . . 28 PHE CB . 50437 1 107 . 1 . 1 28 28 PHE N N 15 121.485 . . . . . . . . 28 PHE N . 50437 1 108 . 1 . 1 29 29 GLN H H 1 8.123 . . . . . . . . 29 GLN HN . 50437 1 109 . 1 . 1 29 29 GLN CA C 13 53.198 . . . . . . . . 29 GLN CA . 50437 1 110 . 1 . 1 29 29 GLN CB C 13 29.400 . . . . . . . . 29 GLN CB . 50437 1 111 . 1 . 1 29 29 GLN N N 15 123.422 . . . . . . . . 29 GLN N . 50437 1 112 . 1 . 1 30 30 PRO CA C 13 63.321 . . . . . . . . 30 PRO CA . 50437 1 113 . 1 . 1 30 30 PRO CB C 13 32.107 . . . . . . . . 30 PRO CB . 50437 1 114 . 1 . 1 31 31 THR H H 1 8.091 . . . . . . . . 31 THR HN . 50437 1 115 . 1 . 1 31 31 THR CA C 13 61.759 . . . . . . . . 31 THR CA . 50437 1 116 . 1 . 1 31 31 THR CB C 13 69.807 . . . . . . . . 31 THR CB . 50437 1 117 . 1 . 1 31 31 THR N N 15 113.663 . . . . . . . . 31 THR N . 50437 1 118 . 1 . 1 32 32 ALA H H 1 8.254 . . . . . . . . 32 ALA HN . 50437 1 119 . 1 . 1 32 32 ALA CA C 13 52.668 . . . . . . . . 32 ALA CA . 50437 1 120 . 1 . 1 32 32 ALA CB C 13 19.362 . . . . . . . . 32 ALA CB . 50437 1 121 . 1 . 1 32 32 ALA N N 15 126.411 . . . . . . . . 32 ALA N . 50437 1 122 . 1 . 1 33 33 VAL H H 1 8.060 . . . . . . . . 33 VAL HN . 50437 1 123 . 1 . 1 33 33 VAL CA C 13 62.741 . . . . . . . . 33 VAL CA . 50437 1 124 . 1 . 1 33 33 VAL CB C 13 32.684 . . . . . . . . 33 VAL CB . 50437 1 125 . 1 . 1 33 33 VAL N N 15 119.246 . . . . . . . . 33 VAL N . 50437 1 126 . 1 . 1 34 34 GLY H H 1 8.325 . . . . . . . . 34 GLY HN . 50437 1 127 . 1 . 1 34 34 GLY N N 15 111.758 . . . . . . . . 34 GLY N . 50437 1 128 . 1 . 1 35 35 PHE H H 1 8.034 . . . . . . . . 35 PHE HN . 50437 1 129 . 1 . 1 35 35 PHE CA C 13 58.208 . . . . . . . . 35 PHE CA . 50437 1 130 . 1 . 1 35 35 PHE CB C 13 39.502 . . . . . . . . 35 PHE CB . 50437 1 131 . 1 . 1 35 35 PHE N N 15 120.380 . . . . . . . . 35 PHE N . 50437 1 132 . 1 . 1 36 36 ALA H H 1 8.193 . . . . . . . . 36 ALA HN . 50437 1 133 . 1 . 1 36 36 ALA CA C 13 52.836 . . . . . . . . 36 ALA CA . 50437 1 134 . 1 . 1 36 36 ALA CB C 13 19.203 . . . . . . . . 36 ALA CB . 50437 1 135 . 1 . 1 36 36 ALA N N 15 124.791 . . . . . . . . 36 ALA N . 50437 1 136 . 1 . 1 37 37 GLU H H 1 8.076 . . . . . . . . 37 GLU HN . 50437 1 137 . 1 . 1 37 37 GLU CA C 13 56.193 . . . . . . . . 37 GLU CA . 50437 1 138 . 1 . 1 37 37 GLU CB C 13 28.732 . . . . . . . . 37 GLU CB . 50437 1 139 . 1 . 1 37 37 GLU N N 15 118.905 . . . . . . . . 37 GLU N . 50437 1 140 . 1 . 1 38 38 ALA H H 1 8.143 . . . . . . . . 38 ALA HN . 50437 1 141 . 1 . 1 38 38 ALA CA C 13 52.786 . . . . . . . . 38 ALA CA . 50437 1 142 . 1 . 1 38 38 ALA CB C 13 19.222 . . . . . . . . 38 ALA CB . 50437 1 143 . 1 . 1 38 38 ALA N N 15 124.284 . . . . . . . . 38 ALA N . 50437 1 144 . 1 . 1 39 39 LEU H H 1 8.058 . . . . . . . . 39 LEU HN . 50437 1 145 . 1 . 1 39 39 LEU CA C 13 55.538 . . . . . . . . 39 LEU CA . 50437 1 146 . 1 . 1 39 39 LEU CB C 13 42.259 . . . . . . . . 39 LEU CB . 50437 1 147 . 1 . 1 39 39 LEU N N 15 120.621 . . . . . . . . 39 LEU N . 50437 1 148 . 1 . 1 40 40 ASN H H 1 8.235 . . . . . . . . 40 ASN HN . 50437 1 149 . 1 . 1 40 40 ASN CA C 13 53.399 . . . . . . . . 40 ASN CA . 50437 1 150 . 1 . 1 40 40 ASN CB C 13 38.786 . . . . . . . . 40 ASN CB . 50437 1 151 . 1 . 1 40 40 ASN N N 15 118.433 . . . . . . . . 40 ASN N . 50437 1 152 . 1 . 1 41 41 ASN H H 1 8.247 . . . . . . . . 41 ASN HN . 50437 1 153 . 1 . 1 41 41 ASN CA C 13 53.400 . . . . . . . . 41 ASN CA . 50437 1 154 . 1 . 1 41 41 ASN CB C 13 38.789 . . . . . . . . 41 ASN CB . 50437 1 155 . 1 . 1 41 41 ASN N N 15 119.004 . . . . . . . . 41 ASN N . 50437 1 156 . 1 . 1 42 42 LYS H H 1 8.192 . . . . . . . . 42 LYS HN . 50437 1 157 . 1 . 1 42 42 LYS CA C 13 56.701 . . . . . . . . 42 LYS CA . 50437 1 158 . 1 . 1 42 42 LYS CB C 13 32.589 . . . . . . . . 42 LYS CB . 50437 1 159 . 1 . 1 42 42 LYS N N 15 120.643 . . . . . . . . 42 LYS N . 50437 1 160 . 1 . 1 43 43 ASP H H 1 8.274 . . . . . . . . 43 ASP HN . 50437 1 161 . 1 . 1 43 43 ASP CA C 13 53.007 . . . . . . . . 43 ASP CA . 50437 1 162 . 1 . 1 43 43 ASP CB C 13 38.120 . . . . . . . . 43 ASP CB . 50437 1 163 . 1 . 1 43 43 ASP N N 15 118.551 . . . . . . . . 43 ASP N . 50437 1 164 . 1 . 1 44 44 LYS H H 1 8.036 . . . . . . . . 44 LYS HN . 50437 1 165 . 1 . 1 44 44 LYS CA C 13 54.367 . . . . . . . . 44 LYS CA . 50437 1 166 . 1 . 1 44 44 LYS CB C 13 32.575 . . . . . . . . 44 LYS CB . 50437 1 167 . 1 . 1 44 44 LYS N N 15 122.242 . . . . . . . . 44 LYS N . 50437 1 168 . 1 . 1 45 45 PRO CA C 13 63.255 . . . . . . . . 45 PRO CA . 50437 1 169 . 1 . 1 45 45 PRO CB C 13 32.111 . . . . . . . . 45 PRO CB . 50437 1 170 . 1 . 1 46 46 GLU H H 1 8.454 . . . . . . . . 46 GLU HN . 50437 1 171 . 1 . 1 46 46 GLU CA C 13 56.140 . . . . . . . . 46 GLU CA . 50437 1 172 . 1 . 1 46 46 GLU CB C 13 28.746 . . . . . . . . 46 GLU CB . 50437 1 173 . 1 . 1 46 46 GLU N N 15 120.361 . . . . . . . . 46 GLU N . 50437 1 174 . 1 . 1 47 47 ASP H H 1 8.394 . . . . . . . . 47 ASP HN . 50437 1 175 . 1 . 1 47 47 ASP CA C 13 52.941 . . . . . . . . 47 ASP CA . 50437 1 176 . 1 . 1 47 47 ASP CB C 13 38.094 . . . . . . . . 47 ASP CB . 50437 1 177 . 1 . 1 47 47 ASP N N 15 119.490 . . . . . . . . 47 ASP N . 50437 1 178 . 1 . 1 48 48 ALA H H 1 8.161 . . . . . . . . 48 ALA HN . 50437 1 179 . 1 . 1 48 48 ALA CA C 13 52.786 . . . . . . . . 48 ALA CA . 50437 1 180 . 1 . 1 48 48 ALA CB C 13 19.302 . . . . . . . . 48 ALA CB . 50437 1 181 . 1 . 1 48 48 ALA N N 15 124.402 . . . . . . . . 48 ALA N . 50437 1 182 . 1 . 1 49 49 VAL H H 1 7.975 . . . . . . . . 49 VAL HN . 50437 1 183 . 1 . 1 49 49 VAL CA C 13 62.506 . . . . . . . . 49 VAL CA . 50437 1 184 . 1 . 1 49 49 VAL CB C 13 32.707 . . . . . . . . 49 VAL CB . 50437 1 185 . 1 . 1 49 49 VAL N N 15 119.068 . . . . . . . . 49 VAL N . 50437 1 186 . 1 . 1 50 50 LEU H H 1 8.173 . . . . . . . . 50 LEU HN . 50437 1 187 . 1 . 1 50 50 LEU CA C 13 55.041 . . . . . . . . 50 LEU CA . 50437 1 188 . 1 . 1 50 50 LEU CB C 13 42.569 . . . . . . . . 50 LEU CB . 50437 1 189 . 1 . 1 50 50 LEU N N 15 125.206 . . . . . . . . 50 LEU N . 50437 1 190 . 1 . 1 51 51 ASP H H 1 8.403 . . . . . . . . 51 ASP HN . 50437 1 191 . 1 . 1 51 51 ASP CA C 13 52.844 . . . . . . . . 51 ASP CA . 50437 1 192 . 1 . 1 51 51 ASP CB C 13 38.332 . . . . . . . . 51 ASP CB . 50437 1 193 . 1 . 1 51 51 ASP N N 15 120.206 . . . . . . . . 51 ASP N . 50437 1 194 . 1 . 1 52 52 VAL H H 1 8.072 . . . . . . . . 52 VAL HN . 50437 1 195 . 1 . 1 52 52 VAL CA C 13 62.475 . . . . . . . . 52 VAL CA . 50437 1 196 . 1 . 1 52 52 VAL CB C 13 32.685 . . . . . . . . 52 VAL CB . 50437 1 197 . 1 . 1 52 52 VAL N N 15 120.683 . . . . . . . . 52 VAL N . 50437 1 198 . 1 . 1 53 53 GLN H H 1 8.404 . . . . . . . . 53 GLN HN . 50437 1 199 . 1 . 1 53 53 GLN CA C 13 56.101 . . . . . . . . 53 GLN CA . 50437 1 200 . 1 . 1 53 53 GLN CB C 13 29.459 . . . . . . . . 53 GLN CB . 50437 1 201 . 1 . 1 53 53 GLN N N 15 123.462 . . . . . . . . 53 GLN N . 50437 1 202 . 1 . 1 54 54 GLY H H 1 8.322 . . . . . . . . 54 GLY HN . 50437 1 203 . 1 . 1 54 54 GLY CA C 13 45.333 . . . . . . . . 54 GLY CA . 50437 1 204 . 1 . 1 54 54 GLY N N 15 109.911 . . . . . . . . 54 GLY N . 50437 1 205 . 1 . 1 55 55 ILE H H 1 7.917 . . . . . . . . 55 ILE HN . 50437 1 206 . 1 . 1 55 55 ILE CA C 13 60.953 . . . . . . . . 55 ILE CA . 50437 1 207 . 1 . 1 55 55 ILE CB C 13 38.933 . . . . . . . . 55 ILE CB . 50437 1 208 . 1 . 1 55 55 ILE N N 15 119.952 . . . . . . . . 55 ILE N . 50437 1 209 . 1 . 1 56 56 ALA H H 1 8.388 . . . . . . . . 56 ALA HN . 50437 1 210 . 1 . 1 56 56 ALA CA C 13 52.466 . . . . . . . . 56 ALA CA . 50437 1 211 . 1 . 1 56 56 ALA CB C 13 19.338 . . . . . . . . 56 ALA CB . 50437 1 212 . 1 . 1 56 56 ALA N N 15 128.243 . . . . . . . . 56 ALA N . 50437 1 213 . 1 . 1 57 57 THR H H 1 8.136 . . . . . . . . 57 THR HN . 50437 1 214 . 1 . 1 57 57 THR CA C 13 61.826 . . . . . . . . 57 THR CA . 50437 1 215 . 1 . 1 57 57 THR CB C 13 69.800 . . . . . . . . 57 THR CB . 50437 1 216 . 1 . 1 57 57 THR N N 15 114.704 . . . . . . . . 57 THR N . 50437 1 217 . 1 . 1 58 58 VAL H H 1 8.182 . . . . . . . . 58 VAL HN . 50437 1 218 . 1 . 1 58 58 VAL CA C 13 62.118 . . . . . . . . 58 VAL CA . 50437 1 219 . 1 . 1 58 58 VAL CB C 13 32.969 . . . . . . . . 58 VAL CB . 50437 1 220 . 1 . 1 58 58 VAL N N 15 123.039 . . . . . . . . 58 VAL N . 50437 1 221 . 1 . 1 59 59 THR H H 1 8.276 . . . . . . . . 59 THR HN . 50437 1 222 . 1 . 1 59 59 THR CA C 13 59.759 . . . . . . . . 59 THR CA . 50437 1 223 . 1 . 1 59 59 THR CB C 13 69.586 . . . . . . . . 59 THR CB . 50437 1 224 . 1 . 1 59 59 THR N N 15 121.437 . . . . . . . . 59 THR N . 50437 1 225 . 1 . 1 60 60 PRO CA C 13 63.193 . . . . . . . . 60 PRO CA . 50437 1 226 . 1 . 1 60 60 PRO CB C 13 32.281 . . . . . . . . 60 PRO CB . 50437 1 227 . 1 . 1 61 61 ALA H H 1 8.304 . . . . . . . . 61 ALA HN . 50437 1 228 . 1 . 1 61 61 ALA CA C 13 52.695 . . . . . . . . 61 ALA CA . 50437 1 229 . 1 . 1 61 61 ALA CB C 13 19.139 . . . . . . . . 61 ALA CB . 50437 1 230 . 1 . 1 61 61 ALA N N 15 124.251 . . . . . . . . 61 ALA N . 50437 1 231 . 1 . 1 62 62 ILE H H 1 8.083 . . . . . . . . 62 ILE HN . 50437 1 232 . 1 . 1 62 62 ILE CA C 13 61.135 . . . . . . . . 62 ILE CA . 50437 1 233 . 1 . 1 62 62 ILE CB C 13 39.512 . . . . . . . . 62 ILE CB . 50437 1 234 . 1 . 1 62 62 ILE N N 15 120.443 . . . . . . . . 62 ILE N . 50437 1 235 . 1 . 1 63 63 VAL H H 1 8.191 . . . . . . . . 63 VAL HN . 50437 1 236 . 1 . 1 63 63 VAL CA C 13 62.506 . . . . . . . . 63 VAL CA . 50437 1 237 . 1 . 1 63 63 VAL CB C 13 32.724 . . . . . . . . 63 VAL CB . 50437 1 238 . 1 . 1 63 63 VAL N N 15 125.216 . . . . . . . . 63 VAL N . 50437 1 239 . 1 . 1 64 64 GLN H H 1 8.462 . . . . . . . . 64 GLN HN . 50437 1 240 . 1 . 1 64 64 GLN CA C 13 55.848 . . . . . . . . 64 GLN CA . 50437 1 241 . 1 . 1 64 64 GLN CB C 13 29.469 . . . . . . . . 64 GLN CB . 50437 1 242 . 1 . 1 64 64 GLN N N 15 124.768 . . . . . . . . 64 GLN N . 50437 1 243 . 1 . 1 65 65 ALA H H 1 8.385 . . . . . . . . 65 ALA HN . 50437 1 244 . 1 . 1 65 65 ALA CA C 13 52.847 . . . . . . . . 65 ALA CA . 50437 1 245 . 1 . 1 65 65 ALA CB C 13 19.266 . . . . . . . . 65 ALA CB . 50437 1 246 . 1 . 1 65 65 ALA N N 15 125.764 . . . . . . . . 65 ALA N . 50437 1 247 . 1 . 1 66 66 SER H H 1 8.327 . . . . . . . . 66 SER HN . 50437 1 248 . 1 . 1 66 66 SER CA C 13 58.526 . . . . . . . . 66 SER CA . 50437 1 249 . 1 . 1 66 66 SER CB C 13 63.811 . . . . . . . . 66 SER CB . 50437 1 250 . 1 . 1 66 66 SER N N 15 114.910 . . . . . . . . 66 SER N . 50437 1 251 . 1 . 1 67 67 THR H H 1 8.149 . . . . . . . . 67 THR HN . 50437 1 252 . 1 . 1 67 67 THR CA C 13 62.359 . . . . . . . . 67 THR CA . 50437 1 253 . 1 . 1 67 67 THR CB C 13 69.556 . . . . . . . . 67 THR CB . 50437 1 254 . 1 . 1 67 67 THR N N 15 115.582 . . . . . . . . 67 THR N . 50437 1 255 . 1 . 1 68 68 GLN H H 1 8.275 . . . . . . . . 68 GLN HN . 50437 1 256 . 1 . 1 68 68 GLN CA C 13 56.487 . . . . . . . . 68 GLN CA . 50437 1 257 . 1 . 1 68 68 GLN CB C 13 29.291 . . . . . . . . 68 GLN CB . 50437 1 258 . 1 . 1 68 68 GLN N N 15 121.884 . . . . . . . . 68 GLN N . 50437 1 259 . 1 . 1 69 69 ASP H H 1 8.366 . . . . . . . . 69 ASP HN . 50437 1 260 . 1 . 1 69 69 ASP CA C 13 53.297 . . . . . . . . 69 ASP CA . 50437 1 261 . 1 . 1 69 69 ASP CB C 13 38.007 . . . . . . . . 69 ASP CB . 50437 1 262 . 1 . 1 69 69 ASP N N 15 119.653 . . . . . . . . 69 ASP N . 50437 1 263 . 1 . 1 70 70 LYS H H 1 8.252 . . . . . . . . 70 LYS HN . 50437 1 264 . 1 . 1 70 70 LYS CA C 13 56.720 . . . . . . . . 70 LYS CA . 50437 1 265 . 1 . 1 70 70 LYS CB C 13 32.835 . . . . . . . . 70 LYS CB . 50437 1 266 . 1 . 1 70 70 LYS N N 15 121.903 . . . . . . . . 70 LYS N . 50437 1 267 . 1 . 1 71 71 GLN H H 1 8.236 . . . . . . . . 71 GLN HN . 50437 1 268 . 1 . 1 71 71 GLN CA C 13 56.187 . . . . . . . . 71 GLN CA . 50437 1 269 . 1 . 1 71 71 GLN CB C 13 29.281 . . . . . . . . 71 GLN CB . 50437 1 270 . 1 . 1 71 71 GLN N N 15 120.406 . . . . . . . . 71 GLN N . 50437 1 271 . 1 . 1 72 72 ALA H H 1 8.214 . . . . . . . . 72 ALA HN . 50437 1 272 . 1 . 1 72 72 ALA CA C 13 52.943 . . . . . . . . 72 ALA CA . 50437 1 273 . 1 . 1 72 72 ALA CB C 13 19.108 . . . . . . . . 72 ALA CB . 50437 1 274 . 1 . 1 72 72 ALA N N 15 124.793 . . . . . . . . 72 ALA N . 50437 1 275 . 1 . 1 73 73 ASN H H 1 8.224 . . . . . . . . 73 ASN HN . 50437 1 276 . 1 . 1 73 73 ASN CA C 13 53.115 . . . . . . . . 73 ASN CA . 50437 1 277 . 1 . 1 73 73 ASN CB C 13 38.727 . . . . . . . . 73 ASN CB . 50437 1 278 . 1 . 1 73 73 ASN N N 15 117.200 . . . . . . . . 73 ASN N . 50437 1 279 . 1 . 1 74 74 PHE H H 1 8.072 . . . . . . . . 74 PHE HN . 50437 1 280 . 1 . 1 74 74 PHE CA C 13 58.297 . . . . . . . . 74 PHE CA . 50437 1 281 . 1 . 1 74 74 PHE CB C 13 39.239 . . . . . . . . 74 PHE CB . 50437 1 282 . 1 . 1 74 74 PHE N N 15 120.683 . . . . . . . . 74 PHE N . 50437 1 283 . 1 . 1 75 75 LYS H H 1 8.112 . . . . . . . . 75 LYS HN . 50437 1 284 . 1 . 1 75 75 LYS CA C 13 56.602 . . . . . . . . 75 LYS CA . 50437 1 285 . 1 . 1 75 75 LYS CB C 13 32.769 . . . . . . . . 75 LYS CB . 50437 1 286 . 1 . 1 75 75 LYS N N 15 121.774 . . . . . . . . 75 LYS N . 50437 1 287 . 1 . 1 76 76 ASP H H 1 8.176 . . . . . . . . 76 ASP HN . 50437 1 288 . 1 . 1 76 76 ASP CA C 13 53.200 . . . . . . . . 76 ASP CA . 50437 1 289 . 1 . 1 76 76 ASP CB C 13 38.241 . . . . . . . . 76 ASP CB . 50437 1 290 . 1 . 1 76 76 ASP N N 15 118.915 . . . . . . . . 76 ASP N . 50437 1 291 . 1 . 1 77 77 LYS H H 1 8.150 . . . . . . . . 77 LYS HN . 50437 1 292 . 1 . 1 77 77 LYS CA C 13 56.581 . . . . . . . . 77 LYS CA . 50437 1 293 . 1 . 1 77 77 LYS CB C 13 33.068 . . . . . . . . 77 LYS CB . 50437 1 294 . 1 . 1 77 77 LYS N N 15 121.827 . . . . . . . . 77 LYS N . 50437 1 295 . 1 . 1 78 78 VAL H H 1 7.984 . . . . . . . . 78 VAL HN . 50437 1 296 . 1 . 1 78 78 VAL CA C 13 62.356 . . . . . . . . 78 VAL CA . 50437 1 297 . 1 . 1 78 78 VAL CB C 13 32.887 . . . . . . . . 78 VAL CB . 50437 1 298 . 1 . 1 78 78 VAL N N 15 120.853 . . . . . . . . 78 VAL N . 50437 1 299 . 1 . 1 79 79 LYS H H 1 8.354 . . . . . . . . 79 LYS HN . 50437 1 300 . 1 . 1 79 79 LYS CA C 13 56.775 . . . . . . . . 79 LYS CA . 50437 1 301 . 1 . 1 79 79 LYS CB C 13 32.966 . . . . . . . . 79 LYS CB . 50437 1 302 . 1 . 1 79 79 LYS N N 15 125.369 . . . . . . . . 79 LYS N . 50437 1 303 . 1 . 1 80 80 GLY H H 1 8.225 . . . . . . . . 80 GLY HN . 50437 1 304 . 1 . 1 80 80 GLY CA C 13 45.285 . . . . . . . . 80 GLY CA . 50437 1 305 . 1 . 1 80 80 GLY N N 15 109.706 . . . . . . . . 80 GLY N . 50437 1 306 . 1 . 1 81 81 GLU H H 1 8.082 . . . . . . . . 81 GLU HN . 50437 1 307 . 1 . 1 81 81 GLU CA C 13 56.068 . . . . . . . . 81 GLU CA . 50437 1 308 . 1 . 1 81 81 GLU CB C 13 28.662 . . . . . . . . 81 GLU CB . 50437 1 309 . 1 . 1 81 81 GLU N N 15 119.677 . . . . . . . . 81 GLU N . 50437 1 310 . 1 . 1 82 82 TRP H H 1 8.092 . . . . . . . . 82 TRP HN . 50437 1 311 . 1 . 1 82 82 TRP CA C 13 57.418 . . . . . . . . 82 TRP CA . 50437 1 312 . 1 . 1 82 82 TRP CB C 13 29.381 . . . . . . . . 82 TRP CB . 50437 1 313 . 1 . 1 82 82 TRP N N 15 121.255 . . . . . . . . 82 TRP N . 50437 1 314 . 1 . 1 83 83 ASP H H 1 8.116 . . . . . . . . 83 ASP HN . 50437 1 315 . 1 . 1 83 83 ASP CA C 13 53.035 . . . . . . . . 83 ASP CA . 50437 1 316 . 1 . 1 83 83 ASP CB C 13 37.996 . . . . . . . . 83 ASP CB . 50437 1 317 . 1 . 1 83 83 ASP N N 15 120.033 . . . . . . . . 83 ASP N . 50437 1 318 . 1 . 1 84 84 LYS H H 1 7.938 . . . . . . . . 84 LYS HN . 50437 1 319 . 1 . 1 84 84 LYS CA C 13 56.543 . . . . . . . . 84 LYS CA . 50437 1 320 . 1 . 1 84 84 LYS CB C 13 32.904 . . . . . . . . 84 LYS CB . 50437 1 321 . 1 . 1 84 84 LYS N N 15 121.178 . . . . . . . . 84 LYS N . 50437 1 322 . 1 . 1 85 85 ILE H H 1 7.896 . . . . . . . . 85 ILE HN . 50437 1 323 . 1 . 1 85 85 ILE CA C 13 61.148 . . . . . . . . 85 ILE CA . 50437 1 324 . 1 . 1 85 85 ILE CB C 13 38.642 . . . . . . . . 85 ILE CB . 50437 1 325 . 1 . 1 85 85 ILE N N 15 121.231 . . . . . . . . 85 ILE N . 50437 1 326 . 1 . 1 86 86 LYS H H 1 8.281 . . . . . . . . 86 LYS HN . 50437 1 327 . 1 . 1 86 86 LYS CA C 13 52.604 . . . . . . . . 86 LYS CA . 50437 1 328 . 1 . 1 86 86 LYS CB C 13 33.093 . . . . . . . . 86 LYS CB . 50437 1 329 . 1 . 1 86 86 LYS N N 15 125.893 . . . . . . . . 86 LYS N . 50437 1 330 . 1 . 1 87 87 LYS CA C 13 56.140 . . . . . . . . 87 LYS CA . 50437 1 331 . 1 . 1 87 87 LYS CB C 13 33.165 . . . . . . . . 87 LYS CB . 50437 1 332 . 1 . 1 88 88 ASP H H 1 8.445 . . . . . . . . 88 ASP HN . 50437 1 333 . 1 . 1 88 88 ASP CA C 13 54.745 . . . . . . . . 88 ASP CA . 50437 1 334 . 1 . 1 88 88 ASP CB C 13 38.145 . . . . . . . . 88 ASP CB . 50437 1 335 . 1 . 1 88 88 ASP N N 15 120.164 . . . . . . . . 88 ASP N . 50437 1 336 . 1 . 1 89 89 MET H H 1 8.252 . . . . . . . . 89 MET HN . 50437 1 337 . 1 . 1 89 89 MET CA C 13 53.111 . . . . . . . . 89 MET CA . 50437 1 338 . 1 . 1 89 89 MET CB C 13 32.799 . . . . . . . . 89 MET CB . 50437 1 339 . 1 . 1 89 89 MET N N 15 121.437 . . . . . . . . 89 MET N . 50437 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50437 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'HdeA-C18S-C66S at pH 6' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-15N HSQC' . . . 50437 2 4 '3D CBCA(CO)NH' . . . 50437 2 6 '3D HNCO' . . . 50437 2 8 '3D HNCACB' . . . 50437 2 10 '3D HN(CA)CO' . . . 50437 2 12 '3D HNN' . . . 50437 2 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 3 $software_3 . . 50437 2 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 ASP C C 13 175.951 . . . . . . . . 2 ASP C . 50437 2 2 . 1 . 1 2 2 ASP CA C 13 54.429 . . . . . . . . 2 ASP CA . 50437 2 3 . 1 . 1 2 2 ASP CB C 13 41.402 . . . . . . . . 2 ASP CB . 50437 2 4 . 1 . 1 3 3 ALA H H 1 8.499 . . . . . . . . 3 ALA HN . 50437 2 5 . 1 . 1 3 3 ALA C C 13 177.856 . . . . . . . . 3 ALA C . 50437 2 6 . 1 . 1 3 3 ALA CA C 13 52.763 . . . . . . . . 3 ALA CA . 50437 2 7 . 1 . 1 3 3 ALA CB C 13 19.209 . . . . . . . . 3 ALA CB . 50437 2 8 . 1 . 1 3 3 ALA N N 15 125.174 . . . . . . . . 3 ALA N . 50437 2 9 . 1 . 1 4 4 GLN H H 1 8.406 . . . . . . . . 4 GLN HN . 50437 2 10 . 1 . 1 4 4 GLN C C 13 176.115 . . . . . . . . 4 GLN C . 50437 2 11 . 1 . 1 4 4 GLN CA C 13 56.003 . . . . . . . . 4 GLN CA . 50437 2 12 . 1 . 1 4 4 GLN CB C 13 29.402 . . . . . . . . 4 GLN CB . 50437 2 13 . 1 . 1 4 4 GLN N N 15 119.444 . . . . . . . . 4 GLN N . 50437 2 14 . 1 . 1 5 5 LYS H H 1 8.281 . . . . . . . . 5 LYS HN . 50437 2 15 . 1 . 1 5 5 LYS C C 13 176.396 . . . . . . . . 5 LYS C . 50437 2 16 . 1 . 1 5 5 LYS CA C 13 56.177 . . . . . . . . 5 LYS CA . 50437 2 17 . 1 . 1 5 5 LYS CB C 13 33.115 . . . . . . . . 5 LYS CB . 50437 2 18 . 1 . 1 5 5 LYS N N 15 122.785 . . . . . . . . 5 LYS N . 50437 2 19 . 1 . 1 6 6 ALA H H 1 8.329 . . . . . . . . 6 ALA HN . 50437 2 20 . 1 . 1 6 6 ALA C C 13 177.661 . . . . . . . . 6 ALA C . 50437 2 21 . 1 . 1 6 6 ALA CA C 13 52.578 . . . . . . . . 6 ALA CA . 50437 2 22 . 1 . 1 6 6 ALA CB C 13 19.300 . . . . . . . . 6 ALA CB . 50437 2 23 . 1 . 1 6 6 ALA N N 15 125.715 . . . . . . . . 6 ALA N . 50437 2 24 . 1 . 1 7 7 ALA H H 1 8.288 . . . . . . . . 7 ALA HN . 50437 2 25 . 1 . 1 7 7 ALA C C 13 177.564 . . . . . . . . 7 ALA C . 50437 2 26 . 1 . 1 7 7 ALA CA C 13 52.588 . . . . . . . . 7 ALA CA . 50437 2 27 . 1 . 1 7 7 ALA CB C 13 19.337 . . . . . . . . 7 ALA CB . 50437 2 28 . 1 . 1 7 7 ALA N N 15 123.271 . . . . . . . . 7 ALA N . 50437 2 29 . 1 . 1 8 8 ASP H H 1 8.222 . . . . . . . . 8 ASP HN . 50437 2 30 . 1 . 1 8 8 ASP C C 13 176.098 . . . . . . . . 8 ASP C . 50437 2 31 . 1 . 1 8 8 ASP CA C 13 54.378 . . . . . . . . 8 ASP CA . 50437 2 32 . 1 . 1 8 8 ASP CB C 13 41.191 . . . . . . . . 8 ASP CB . 50437 2 33 . 1 . 1 8 8 ASP N N 15 119.459 . . . . . . . . 8 ASP N . 50437 2 34 . 1 . 1 9 9 ASN H H 1 8.273 . . . . . . . . 9 ASN HN . 50437 2 35 . 1 . 1 9 9 ASN C C 13 175.273 . . . . . . . . 9 ASN C . 50437 2 36 . 1 . 1 9 9 ASN CA C 13 53.367 . . . . . . . . 9 ASN CA . 50437 2 37 . 1 . 1 9 9 ASN CB C 13 38.790 . . . . . . . . 9 ASN CB . 50437 2 38 . 1 . 1 9 9 ASN N N 15 119.176 . . . . . . . . 9 ASN N . 50437 2 39 . 1 . 1 10 10 LYS H H 1 8.225 . . . . . . . . 10 LYS HN . 50437 2 40 . 1 . 1 10 10 LYS C C 13 176.344 . . . . . . . . 10 LYS C . 50437 2 41 . 1 . 1 10 10 LYS CA C 13 56.186 . . . . . . . . 10 LYS CA . 50437 2 42 . 1 . 1 10 10 LYS CB C 13 32.837 . . . . . . . . 10 LYS CB . 50437 2 43 . 1 . 1 10 10 LYS N N 15 121.298 . . . . . . . . 10 LYS N . 50437 2 44 . 1 . 1 11 11 LYS H H 1 8.226 . . . . . . . . 11 LYS HN . 50437 2 45 . 1 . 1 11 11 LYS C C 13 174.473 . . . . . . . . 11 LYS C . 50437 2 46 . 1 . 1 11 11 LYS CA C 13 54.259 . . . . . . . . 11 LYS CA . 50437 2 47 . 1 . 1 11 11 LYS CB C 13 32.629 . . . . . . . . 11 LYS CB . 50437 2 48 . 1 . 1 11 11 LYS N N 15 123.797 . . . . . . . . 11 LYS N . 50437 2 49 . 1 . 1 12 12 PRO C C 13 177.004 . . . . . . . . 12 PRO C . 50437 2 50 . 1 . 1 12 12 PRO CA C 13 63.079 . . . . . . . . 12 PRO CA . 50437 2 51 . 1 . 1 12 12 PRO CB C 13 32.073 . . . . . . . . 12 PRO CB . 50437 2 52 . 1 . 1 13 13 VAL H H 1 8.232 . . . . . . . . 13 VAL HN . 50437 2 53 . 1 . 1 13 13 VAL C C 13 176.024 . . . . . . . . 13 VAL C . 50437 2 54 . 1 . 1 13 13 VAL CA C 13 62.620 . . . . . . . . 13 VAL CA . 50437 2 55 . 1 . 1 13 13 VAL CB C 13 32.700 . . . . . . . . 13 VAL CB . 50437 2 56 . 1 . 1 13 13 VAL N N 15 120.476 . . . . . . . . 13 VAL N . 50437 2 57 . 1 . 1 14 14 ASN H H 1 8.391 . . . . . . . . 14 ASN HN . 50437 2 58 . 1 . 1 14 14 ASN C C 13 175.070 . . . . . . . . 14 ASN C . 50437 2 59 . 1 . 1 14 14 ASN CA C 13 53.146 . . . . . . . . 14 ASN CA . 50437 2 60 . 1 . 1 14 14 ASN CB C 13 38.850 . . . . . . . . 14 ASN CB . 50437 2 61 . 1 . 1 14 14 ASN N N 15 121.370 . . . . . . . . 14 ASN N . 50437 2 62 . 1 . 1 15 15 SER H H 1 8.150 . . . . . . . . 15 SER HN . 50437 2 63 . 1 . 1 15 15 SER C C 13 174.052 . . . . . . . . 15 SER C . 50437 2 64 . 1 . 1 15 15 SER CA C 13 58.375 . . . . . . . . 15 SER CA . 50437 2 65 . 1 . 1 15 15 SER CB C 13 63.684 . . . . . . . . 15 SER CB . 50437 2 66 . 1 . 1 15 15 SER N N 15 115.874 . . . . . . . . 15 SER N . 50437 2 67 . 1 . 1 16 16 TRP H H 1 8.070 . . . . . . . . 16 TRP HN . 50437 2 68 . 1 . 1 16 16 TRP C C 13 176.249 . . . . . . . . 16 TRP C . 50437 2 69 . 1 . 1 16 16 TRP CA C 13 57.439 . . . . . . . . 16 TRP CA . 50437 2 70 . 1 . 1 16 16 TRP CB C 13 29.750 . . . . . . . . 16 TRP CB . 50437 2 71 . 1 . 1 16 16 TRP N N 15 122.727 . . . . . . . . 16 TRP N . 50437 2 72 . 1 . 1 17 17 THR H H 1 8.070 . . . . . . . . 17 THR HN . 50437 2 73 . 1 . 1 17 17 THR C C 13 174.271 . . . . . . . . 17 THR C . 50437 2 74 . 1 . 1 17 17 THR CA C 13 61.195 . . . . . . . . 17 THR CA . 50437 2 75 . 1 . 1 17 17 THR CB C 13 70.197 . . . . . . . . 17 THR CB . 50437 2 76 . 1 . 1 17 17 THR N N 15 115.503 . . . . . . . . 17 THR N . 50437 2 77 . 1 . 1 18 18 SER H H 1 8.232 . . . . . . . . 18 SER HN . 50437 2 78 . 1 . 1 18 18 SER C C 13 174.934 . . . . . . . . 18 SER C . 50437 2 79 . 1 . 1 18 18 SER CA C 13 58.846 . . . . . . . . 18 SER CA . 50437 2 80 . 1 . 1 18 18 SER CB C 13 63.647 . . . . . . . . 18 SER CB . 50437 2 81 . 1 . 1 18 18 SER N N 15 117.452 . . . . . . . . 18 SER N . 50437 2 82 . 1 . 1 19 19 GLU H H 1 8.443 . . . . . . . . 19 GLU HN . 50437 2 83 . 1 . 1 19 19 GLU C C 13 176.339 . . . . . . . . 19 GLU C . 50437 2 84 . 1 . 1 19 19 GLU CA C 13 57.101 . . . . . . . . 19 GLU CA . 50437 2 85 . 1 . 1 19 19 GLU CB C 13 29.920 . . . . . . . . 19 GLU CB . 50437 2 86 . 1 . 1 19 19 GLU N N 15 122.294 . . . . . . . . 19 GLU N . 50437 2 87 . 1 . 1 20 20 ASP H H 1 8.116 . . . . . . . . 20 ASP HN . 50437 2 88 . 1 . 1 20 20 ASP C C 13 176.036 . . . . . . . . 20 ASP C . 50437 2 89 . 1 . 1 20 20 ASP CA C 13 54.654 . . . . . . . . 20 ASP CA . 50437 2 90 . 1 . 1 20 20 ASP CB C 13 41.091 . . . . . . . . 20 ASP CB . 50437 2 91 . 1 . 1 20 20 ASP N N 15 120.363 . . . . . . . . 20 ASP N . 50437 2 92 . 1 . 1 21 21 PHE H H 1 7.924 . . . . . . . . 21 PHE HN . 50437 2 93 . 1 . 1 21 21 PHE C C 13 175.494 . . . . . . . . 21 PHE C . 50437 2 94 . 1 . 1 21 21 PHE CA C 13 58.078 . . . . . . . . 21 PHE CA . 50437 2 95 . 1 . 1 21 21 PHE CB C 13 39.394 . . . . . . . . 21 PHE CB . 50437 2 96 . 1 . 1 21 21 PHE N N 15 119.864 . . . . . . . . 21 PHE N . 50437 2 97 . 1 . 1 22 22 LEU H H 1 7.936 . . . . . . . . 22 LEU HN . 50437 2 98 . 1 . 1 22 22 LEU C C 13 176.520 . . . . . . . . 22 LEU C . 50437 2 99 . 1 . 1 22 22 LEU CA C 13 54.944 . . . . . . . . 22 LEU CA . 50437 2 100 . 1 . 1 22 22 LEU CB C 13 42.499 . . . . . . . . 22 LEU CB . 50437 2 101 . 1 . 1 22 22 LEU N N 15 123.496 . . . . . . . . 22 LEU N . 50437 2 102 . 1 . 1 23 23 ALA H H 1 8.045 . . . . . . . . 23 ALA HN . 50437 2 103 . 1 . 1 23 23 ALA C C 13 177.551 . . . . . . . . 23 ALA C . 50437 2 104 . 1 . 1 23 23 ALA CA C 13 52.322 . . . . . . . . 23 ALA CA . 50437 2 105 . 1 . 1 23 23 ALA CB C 13 19.196 . . . . . . . . 23 ALA CB . 50437 2 106 . 1 . 1 23 23 ALA N N 15 125.144 . . . . . . . . 23 ALA N . 50437 2 107 . 1 . 1 24 24 VAL H H 1 7.982 . . . . . . . . 24 VAL HN . 50437 2 108 . 1 . 1 24 24 VAL C C 13 175.818 . . . . . . . . 24 VAL C . 50437 2 109 . 1 . 1 24 24 VAL CA C 13 62.041 . . . . . . . . 24 VAL CA . 50437 2 110 . 1 . 1 24 24 VAL CB C 13 33.118 . . . . . . . . 24 VAL CB . 50437 2 111 . 1 . 1 24 24 VAL N N 15 118.891 . . . . . . . . 24 VAL N . 50437 2 112 . 1 . 1 25 25 ASP H H 1 8.323 . . . . . . . . 25 ASP HN . 50437 2 113 . 1 . 1 25 25 ASP C C 13 176.603 . . . . . . . . 25 ASP C . 50437 2 114 . 1 . 1 25 25 ASP CA C 13 54.141 . . . . . . . . 25 ASP CA . 50437 2 115 . 1 . 1 25 25 ASP CB C 13 41.402 . . . . . . . . 25 ASP CB . 50437 2 116 . 1 . 1 25 25 ASP N N 15 123.852 . . . . . . . . 25 ASP N . 50437 2 117 . 1 . 1 26 26 GLU H H 1 8.512 . . . . . . . . 26 GLU HN . 50437 2 118 . 1 . 1 26 26 GLU C C 13 176.633 . . . . . . . . 26 GLU C . 50437 2 119 . 1 . 1 26 26 GLU CA C 13 57.029 . . . . . . . . 26 GLU CA . 50437 2 120 . 1 . 1 26 26 GLU CB C 13 30.031 . . . . . . . . 26 GLU CB . 50437 2 121 . 1 . 1 26 26 GLU N N 15 122.506 . . . . . . . . 26 GLU N . 50437 2 122 . 1 . 1 27 27 SER H H 1 8.389 . . . . . . . . 27 SER HN . 50437 2 123 . 1 . 1 27 27 SER C C 13 174.193 . . . . . . . . 27 SER C . 50437 2 124 . 1 . 1 27 27 SER CA C 13 59.024 . . . . . . . . 27 SER CA . 50437 2 125 . 1 . 1 27 27 SER CB C 13 63.734 . . . . . . . . 27 SER CB . 50437 2 126 . 1 . 1 27 27 SER N N 15 116.325 . . . . . . . . 27 SER N . 50437 2 127 . 1 . 1 28 28 PHE H H 1 8.043 . . . . . . . . 28 PHE HN . 50437 2 128 . 1 . 1 28 28 PHE C C 13 175.081 . . . . . . . . 28 PHE C . 50437 2 129 . 1 . 1 28 28 PHE CA C 13 57.822 . . . . . . . . 28 PHE CA . 50437 2 130 . 1 . 1 28 28 PHE CB C 13 39.508 . . . . . . . . 28 PHE CB . 50437 2 131 . 1 . 1 28 28 PHE N N 15 122.109 . . . . . . . . 28 PHE N . 50437 2 132 . 1 . 1 29 29 GLN H H 1 8.063 . . . . . . . . 29 GLN HN . 50437 2 133 . 1 . 1 29 29 GLN C C 13 173.431 . . . . . . . . 29 GLN C . 50437 2 134 . 1 . 1 29 29 GLN CA C 13 52.927 . . . . . . . . 29 GLN CA . 50437 2 135 . 1 . 1 29 29 GLN CB C 13 29.331 . . . . . . . . 29 GLN CB . 50437 2 136 . 1 . 1 29 29 GLN N N 15 123.825 . . . . . . . . 29 GLN N . 50437 2 137 . 1 . 1 30 30 PRO C C 13 177.050 . . . . . . . . 30 PRO C . 50437 2 138 . 1 . 1 30 30 PRO CA C 13 63.174 . . . . . . . . 30 PRO CA . 50437 2 139 . 1 . 1 30 30 PRO CB C 13 32.120 . . . . . . . . 30 PRO CB . 50437 2 140 . 1 . 1 31 31 THR H H 1 8.136 . . . . . . . . 31 THR HN . 50437 2 141 . 1 . 1 31 31 THR C C 13 174.317 . . . . . . . . 31 THR C . 50437 2 142 . 1 . 1 31 31 THR CA C 13 61.739 . . . . . . . . 31 THR CA . 50437 2 143 . 1 . 1 31 31 THR CB C 13 69.756 . . . . . . . . 31 THR CB . 50437 2 144 . 1 . 1 31 31 THR N N 15 114.071 . . . . . . . . 31 THR N . 50437 2 145 . 1 . 1 32 32 ALA H H 1 8.273 . . . . . . . . 32 ALA HN . 50437 2 146 . 1 . 1 32 32 ALA C C 13 177.616 . . . . . . . . 32 ALA C . 50437 2 147 . 1 . 1 32 32 ALA CA C 13 52.498 . . . . . . . . 32 ALA CA . 50437 2 148 . 1 . 1 32 32 ALA CB C 13 19.404 . . . . . . . . 32 ALA CB . 50437 2 149 . 1 . 1 32 32 ALA N N 15 126.763 . . . . . . . . 32 ALA N . 50437 2 150 . 1 . 1 33 33 VAL H H 1 8.094 . . . . . . . . 33 VAL HN . 50437 2 151 . 1 . 1 33 33 VAL C C 13 176.721 . . . . . . . . 33 VAL C . 50437 2 152 . 1 . 1 33 33 VAL CA C 13 62.517 . . . . . . . . 33 VAL CA . 50437 2 153 . 1 . 1 33 33 VAL CB C 13 32.679 . . . . . . . . 33 VAL CB . 50437 2 154 . 1 . 1 33 33 VAL N N 15 119.546 . . . . . . . . 33 VAL N . 50437 2 155 . 1 . 1 34 34 GLY H H 1 8.397 . . . . . . . . 34 GLY HN . 50437 2 156 . 1 . 1 34 34 GLY C C 13 173.950 . . . . . . . . 34 GLY C . 50437 2 157 . 1 . 1 34 34 GLY CA C 13 45.191 . . . . . . . . 34 GLY CA . 50437 2 158 . 1 . 1 34 34 GLY N N 15 112.216 . . . . . . . . 34 GLY N . 50437 2 159 . 1 . 1 35 35 PHE H H 1 8.056 . . . . . . . . 35 PHE HN . 50437 2 160 . 1 . 1 35 35 PHE C C 13 175.734 . . . . . . . . 35 PHE C . 50437 2 161 . 1 . 1 35 35 PHE CA C 13 58.049 . . . . . . . . 35 PHE CA . 50437 2 162 . 1 . 1 35 35 PHE CB C 13 39.680 . . . . . . . . 35 PHE CB . 50437 2 163 . 1 . 1 35 35 PHE N N 15 120.390 . . . . . . . . 35 PHE N . 50437 2 164 . 1 . 1 36 36 ALA H H 1 8.226 . . . . . . . . 36 ALA HN . 50437 2 165 . 1 . 1 36 36 ALA C C 13 177.697 . . . . . . . . 36 ALA C . 50437 2 166 . 1 . 1 36 36 ALA CA C 13 52.800 . . . . . . . . 36 ALA CA . 50437 2 167 . 1 . 1 36 36 ALA CB C 13 19.351 . . . . . . . . 36 ALA CB . 50437 2 168 . 1 . 1 36 36 ALA N N 15 125.347 . . . . . . . . 36 ALA N . 50437 2 169 . 1 . 1 37 37 GLU H H 1 8.238 . . . . . . . . 37 GLU HN . 50437 2 170 . 1 . 1 37 37 GLU C C 13 176.543 . . . . . . . . 37 GLU C . 50437 2 171 . 1 . 1 37 37 GLU CA C 13 56.935 . . . . . . . . 37 GLU CA . 50437 2 172 . 1 . 1 37 37 GLU CB C 13 30.152 . . . . . . . . 37 GLU CB . 50437 2 173 . 1 . 1 37 37 GLU N N 15 120.054 . . . . . . . . 37 GLU N . 50437 2 174 . 1 . 1 38 38 ALA H H 1 8.190 . . . . . . . . 38 ALA HN . 50437 2 175 . 1 . 1 38 38 ALA C C 13 177.870 . . . . . . . . 38 ALA C . 50437 2 176 . 1 . 1 38 38 ALA CA C 13 52.778 . . . . . . . . 38 ALA CA . 50437 2 177 . 1 . 1 38 38 ALA CB C 13 19.141 . . . . . . . . 38 ALA CB . 50437 2 178 . 1 . 1 38 38 ALA N N 15 124.404 . . . . . . . . 38 ALA N . 50437 2 179 . 1 . 1 39 39 LEU H H 1 8.079 . . . . . . . . 39 LEU HN . 50437 2 180 . 1 . 1 39 39 LEU C C 13 177.302 . . . . . . . . 39 LEU C . 50437 2 181 . 1 . 1 39 39 LEU CA C 13 55.332 . . . . . . . . 39 LEU CA . 50437 2 182 . 1 . 1 39 39 LEU CB C 13 42.263 . . . . . . . . 39 LEU CB . 50437 2 183 . 1 . 1 39 39 LEU N N 15 120.678 . . . . . . . . 39 LEU N . 50437 2 184 . 1 . 1 40 40 ASN H H 1 8.287 . . . . . . . . 40 ASN HN . 50437 2 185 . 1 . 1 40 40 ASN C C 13 174.967 . . . . . . . . 40 ASN C . 50437 2 186 . 1 . 1 40 40 ASN CA C 13 53.280 . . . . . . . . 40 ASN CA . 50437 2 187 . 1 . 1 40 40 ASN CB C 13 38.834 . . . . . . . . 40 ASN CB . 50437 2 188 . 1 . 1 40 40 ASN N N 15 118.755 . . . . . . . . 40 ASN N . 50437 2 189 . 1 . 1 41 41 ASN H H 1 8.304 . . . . . . . . 41 ASN HN . 50437 2 190 . 1 . 1 41 41 ASN C C 13 175.322 . . . . . . . . 41 ASN C . 50437 2 191 . 1 . 1 41 41 ASN CA C 13 53.279 . . . . . . . . 41 ASN CA . 50437 2 192 . 1 . 1 41 41 ASN CB C 13 38.912 . . . . . . . . 41 ASN CB . 50437 2 193 . 1 . 1 41 41 ASN N N 15 119.346 . . . . . . . . 41 ASN N . 50437 2 194 . 1 . 1 42 42 LYS C C 13 176.300 . . . . . . . . 42 LYS C . 50437 2 195 . 1 . 1 42 42 LYS CA C 13 56.442 . . . . . . . . 42 LYS CA . 50437 2 196 . 1 . 1 42 42 LYS CB C 13 32.859 . . . . . . . . 42 LYS CB . 50437 2 197 . 1 . 1 43 43 ASP H H 1 8.277 . . . . . . . . 43 ASP HN . 50437 2 198 . 1 . 1 43 43 ASP C C 13 175.668 . . . . . . . . 43 ASP C . 50437 2 199 . 1 . 1 43 43 ASP CA C 13 54.523 . . . . . . . . 43 ASP CA . 50437 2 200 . 1 . 1 43 43 ASP CB C 13 41.131 . . . . . . . . 43 ASP CB . 50437 2 201 . 1 . 1 43 43 ASP N N 15 120.697 . . . . . . . . 43 ASP N . 50437 2 202 . 1 . 1 44 44 LYS H H 1 8.117 . . . . . . . . 44 LYS HN . 50437 2 203 . 1 . 1 44 44 LYS C C 13 174.488 . . . . . . . . 44 LYS C . 50437 2 204 . 1 . 1 44 44 LYS CA C 13 54.302 . . . . . . . . 44 LYS CA . 50437 2 205 . 1 . 1 44 44 LYS N N 15 121.991 . . . . . . . . 44 LYS N . 50437 2 206 . 1 . 1 45 45 PRO C C 13 177.340 . . . . . . . . 45 PRO C . 50437 2 207 . 1 . 1 45 45 PRO CA C 13 63.341 . . . . . . . . 45 PRO CA . 50437 2 208 . 1 . 1 45 45 PRO CB C 13 32.061 . . . . . . . . 45 PRO CB . 50437 2 209 . 1 . 1 46 46 GLU H H 1 8.741 . . . . . . . . 46 GLU HN . 50437 2 210 . 1 . 1 46 46 GLU C C 13 176.458 . . . . . . . . 46 GLU C . 50437 2 211 . 1 . 1 46 46 GLU CA C 13 57.027 . . . . . . . . 46 GLU CA . 50437 2 212 . 1 . 1 46 46 GLU CB C 13 30.003 . . . . . . . . 46 GLU CB . 50437 2 213 . 1 . 1 46 46 GLU N N 15 120.800 . . . . . . . . 46 GLU N . 50437 2 214 . 1 . 1 47 47 ASP H H 1 8.247 . . . . . . . . 47 ASP HN . 50437 2 215 . 1 . 1 47 47 ASP C C 13 175.979 . . . . . . . . 47 ASP C . 50437 2 216 . 1 . 1 47 47 ASP CA C 13 54.443 . . . . . . . . 47 ASP CA . 50437 2 217 . 1 . 1 47 47 ASP CB C 13 41.142 . . . . . . . . 47 ASP CB . 50437 2 218 . 1 . 1 47 47 ASP N N 15 121.205 . . . . . . . . 47 ASP N . 50437 2 219 . 1 . 1 48 48 ALA H H 1 8.070 . . . . . . . . 48 ALA HN . 50437 2 220 . 1 . 1 48 48 ALA C C 13 177.542 . . . . . . . . 48 ALA C . 50437 2 221 . 1 . 1 48 48 ALA CA C 13 52.691 . . . . . . . . 48 ALA CA . 50437 2 222 . 1 . 1 48 48 ALA CB C 13 19.403 . . . . . . . . 48 ALA CB . 50437 2 223 . 1 . 1 48 48 ALA N N 15 124.075 . . . . . . . . 48 ALA N . 50437 2 224 . 1 . 1 49 49 VAL H H 1 8.076 . . . . . . . . 49 VAL HN . 50437 2 225 . 1 . 1 49 49 VAL C C 13 176.120 . . . . . . . . 49 VAL C . 50437 2 226 . 1 . 1 49 49 VAL CA C 13 62.525 . . . . . . . . 49 VAL CA . 50437 2 227 . 1 . 1 49 49 VAL CB C 13 32.674 . . . . . . . . 49 VAL CB . 50437 2 228 . 1 . 1 49 49 VAL N N 15 119.714 . . . . . . . . 49 VAL N . 50437 2 229 . 1 . 1 50 50 LEU H H 1 8.241 . . . . . . . . 50 LEU HN . 50437 2 230 . 1 . 1 50 50 LEU C C 13 176.957 . . . . . . . . 50 LEU C . 50437 2 231 . 1 . 1 50 50 LEU CA C 13 55.018 . . . . . . . . 50 LEU CA . 50437 2 232 . 1 . 1 50 50 LEU CB C 13 42.754 . . . . . . . . 50 LEU CB . 50437 2 233 . 1 . 1 50 50 LEU N N 15 125.896 . . . . . . . . 50 LEU N . 50437 2 234 . 1 . 1 51 51 ASP H H 1 8.306 . . . . . . . . 51 ASP HN . 50437 2 235 . 1 . 1 51 51 ASP C C 13 176.435 . . . . . . . . 51 ASP C . 50437 2 236 . 1 . 1 51 51 ASP CA C 13 54.315 . . . . . . . . 51 ASP CA . 50437 2 237 . 1 . 1 51 51 ASP CB C 13 41.151 . . . . . . . . 51 ASP CB . 50437 2 238 . 1 . 1 51 51 ASP N N 15 121.910 . . . . . . . . 51 ASP N . 50437 2 239 . 1 . 1 52 52 VAL H H 1 8.055 . . . . . . . . 52 VAL HN . 50437 2 240 . 1 . 1 52 52 VAL C C 13 176.445 . . . . . . . . 52 VAL C . 50437 2 241 . 1 . 1 52 52 VAL CA C 13 62.610 . . . . . . . . 52 VAL CA . 50437 2 242 . 1 . 1 52 52 VAL CB C 13 32.556 . . . . . . . . 52 VAL CB . 50437 2 243 . 1 . 1 52 52 VAL N N 15 120.159 . . . . . . . . 52 VAL N . 50437 2 244 . 1 . 1 53 53 GLN H H 1 8.427 . . . . . . . . 53 GLN HN . 50437 2 245 . 1 . 1 53 53 GLN C C 13 176.604 . . . . . . . . 53 GLN C . 50437 2 246 . 1 . 1 53 53 GLN CA C 13 56.203 . . . . . . . . 53 GLN CA . 50437 2 247 . 1 . 1 53 53 GLN CB C 13 29.427 . . . . . . . . 53 GLN CB . 50437 2 248 . 1 . 1 53 53 GLN N N 15 122.884 . . . . . . . . 53 GLN N . 50437 2 249 . 1 . 1 54 54 GLY H H 1 8.336 . . . . . . . . 54 GLY HN . 50437 2 250 . 1 . 1 54 54 GLY C C 13 174.066 . . . . . . . . 54 GLY C . 50437 2 251 . 1 . 1 54 54 GLY CA C 13 45.466 . . . . . . . . 54 GLY CA . 50437 2 252 . 1 . 1 54 54 GLY N N 15 109.760 . . . . . . . . 54 GLY N . 50437 2 253 . 1 . 1 55 55 ILE H H 1 7.951 . . . . . . . . 55 ILE HN . 50437 2 254 . 1 . 1 55 55 ILE C C 13 176.076 . . . . . . . . 55 ILE C . 50437 2 255 . 1 . 1 55 55 ILE CA C 13 61.048 . . . . . . . . 55 ILE CA . 50437 2 256 . 1 . 1 55 55 ILE CB C 13 38.855 . . . . . . . . 55 ILE CB . 50437 2 257 . 1 . 1 55 55 ILE N N 15 120.048 . . . . . . . . 55 ILE N . 50437 2 258 . 1 . 1 56 56 ALA H H 1 8.395 . . . . . . . . 56 ALA HN . 50437 2 259 . 1 . 1 56 56 ALA C C 13 177.745 . . . . . . . . 56 ALA C . 50437 2 260 . 1 . 1 56 56 ALA CA C 13 52.469 . . . . . . . . 56 ALA CA . 50437 2 261 . 1 . 1 56 56 ALA CB C 13 19.321 . . . . . . . . 56 ALA CB . 50437 2 262 . 1 . 1 56 56 ALA N N 15 128.041 . . . . . . . . 56 ALA N . 50437 2 263 . 1 . 1 57 57 THR H H 1 8.135 . . . . . . . . 57 THR HN . 50437 2 264 . 1 . 1 57 57 THR C C 13 174.409 . . . . . . . . 57 THR C . 50437 2 265 . 1 . 1 57 57 THR CA C 13 61.989 . . . . . . . . 57 THR CA . 50437 2 266 . 1 . 1 57 57 THR CB C 13 69.720 . . . . . . . . 57 THR CB . 50437 2 267 . 1 . 1 57 57 THR N N 15 114.604 . . . . . . . . 57 THR N . 50437 2 268 . 1 . 1 58 58 VAL H H 1 8.177 . . . . . . . . 58 VAL HN . 50437 2 269 . 1 . 1 58 58 VAL C C 13 175.929 . . . . . . . . 58 VAL C . 50437 2 270 . 1 . 1 58 58 VAL CA C 13 62.015 . . . . . . . . 58 VAL CA . 50437 2 271 . 1 . 1 58 58 VAL CB C 13 32.817 . . . . . . . . 58 VAL CB . 50437 2 272 . 1 . 1 58 58 VAL N N 15 123.015 . . . . . . . . 58 VAL N . 50437 2 273 . 1 . 1 59 59 THR H H 1 8.291 . . . . . . . . 59 THR HN . 50437 2 274 . 1 . 1 59 59 THR C C 13 172.657 . . . . . . . . 59 THR C . 50437 2 275 . 1 . 1 59 59 THR CA C 13 59.736 . . . . . . . . 59 THR CA . 50437 2 276 . 1 . 1 59 59 THR CB C 13 69.610 . . . . . . . . 59 THR CB . 50437 2 277 . 1 . 1 59 59 THR N N 15 121.452 . . . . . . . . 59 THR N . 50437 2 278 . 1 . 1 60 60 PRO C C 13 176.470 . . . . . . . . 60 PRO C . 50437 2 279 . 1 . 1 60 60 PRO CA C 13 63.123 . . . . . . . . 60 PRO CA . 50437 2 280 . 1 . 1 60 60 PRO CB C 13 32.219 . . . . . . . . 60 PRO CB . 50437 2 281 . 1 . 1 61 61 ALA H H 1 8.321 . . . . . . . . 61 ALA HN . 50437 2 282 . 1 . 1 61 61 ALA C C 13 177.804 . . . . . . . . 61 ALA C . 50437 2 283 . 1 . 1 61 61 ALA CA C 13 52.700 . . . . . . . . 61 ALA CA . 50437 2 284 . 1 . 1 61 61 ALA CB C 13 19.115 . . . . . . . . 61 ALA CB . 50437 2 285 . 1 . 1 61 61 ALA N N 15 124.351 . . . . . . . . 61 ALA N . 50437 2 286 . 1 . 1 62 62 ILE H H 1 8.092 . . . . . . . . 62 ILE HN . 50437 2 287 . 1 . 1 62 62 ILE C C 13 176.326 . . . . . . . . 62 ILE C . 50437 2 288 . 1 . 1 62 62 ILE CA C 13 61.054 . . . . . . . . 62 ILE CA . 50437 2 289 . 1 . 1 62 62 ILE CB C 13 38.750 . . . . . . . . 62 ILE CB . 50437 2 290 . 1 . 1 62 62 ILE N N 15 120.432 . . . . . . . . 62 ILE N . 50437 2 291 . 1 . 1 63 63 VAL H H 1 8.210 . . . . . . . . 63 VAL HN . 50437 2 292 . 1 . 1 63 63 VAL C C 13 176.154 . . . . . . . . 63 VAL C . 50437 2 293 . 1 . 1 63 63 VAL CA C 13 62.390 . . . . . . . . 63 VAL CA . 50437 2 294 . 1 . 1 63 63 VAL CB C 13 32.751 . . . . . . . . 63 VAL CB . 50437 2 295 . 1 . 1 63 63 VAL N N 15 125.256 . . . . . . . . 63 VAL N . 50437 2 296 . 1 . 1 64 64 GLN H H 1 8.473 . . . . . . . . 64 GLN HN . 50437 2 297 . 1 . 1 64 64 GLN C C 13 175.646 . . . . . . . . 64 GLN C . 50437 2 298 . 1 . 1 64 64 GLN CA C 13 55.697 . . . . . . . . 64 GLN CA . 50437 2 299 . 1 . 1 64 64 GLN CB C 13 29.546 . . . . . . . . 64 GLN CB . 50437 2 300 . 1 . 1 64 64 GLN N N 15 124.959 . . . . . . . . 64 GLN N . 50437 2 301 . 1 . 1 65 65 ALA H H 1 8.406 . . . . . . . . 65 ALA HN . 50437 2 302 . 1 . 1 65 65 ALA C C 13 177.856 . . . . . . . . 65 ALA C . 50437 2 303 . 1 . 1 65 65 ALA CA C 13 52.666 . . . . . . . . 65 ALA CA . 50437 2 304 . 1 . 1 65 65 ALA CB C 13 19.379 . . . . . . . . 65 ALA CB . 50437 2 305 . 1 . 1 65 65 ALA N N 15 126.009 . . . . . . . . 65 ALA N . 50437 2 306 . 1 . 1 66 66 SER H H 1 8.403 . . . . . . . . 66 SER HN . 50437 2 307 . 1 . 1 66 66 SER C C 13 175.084 . . . . . . . . 66 SER C . 50437 2 308 . 1 . 1 66 66 SER CA C 13 58.280 . . . . . . . . 66 SER CA . 50437 2 309 . 1 . 1 66 66 SER CB C 13 63.769 . . . . . . . . 66 SER CB . 50437 2 310 . 1 . 1 66 66 SER N N 15 115.331 . . . . . . . . 66 SER N . 50437 2 311 . 1 . 1 67 67 THR H H 1 8.196 . . . . . . . . 67 THR HN . 50437 2 312 . 1 . 1 67 67 THR C C 13 174.843 . . . . . . . . 67 THR C . 50437 2 313 . 1 . 1 67 67 THR CA C 13 62.002 . . . . . . . . 67 THR CA . 50437 2 314 . 1 . 1 67 67 THR CB C 13 69.537 . . . . . . . . 67 THR CB . 50437 2 315 . 1 . 1 67 67 THR N N 15 115.633 . . . . . . . . 67 THR N . 50437 2 316 . 1 . 1 68 68 GLN H H 1 8.335 . . . . . . . . 68 GLN HN . 50437 2 317 . 1 . 1 68 68 GLN C C 13 175.811 . . . . . . . . 68 GLN C . 50437 2 318 . 1 . 1 68 68 GLN CA C 13 56.270 . . . . . . . . 68 GLN CA . 50437 2 319 . 1 . 1 68 68 GLN CB C 13 29.381 . . . . . . . . 68 GLN CB . 50437 2 320 . 1 . 1 68 68 GLN N N 15 122.060 . . . . . . . . 68 GLN N . 50437 2 321 . 1 . 1 69 69 ASP H H 1 8.310 . . . . . . . . 69 ASP HN . 50437 2 322 . 1 . 1 69 69 ASP C C 13 176.472 . . . . . . . . 69 ASP C . 50437 2 323 . 1 . 1 69 69 ASP CA C 13 54.523 . . . . . . . . 69 ASP CA . 50437 2 324 . 1 . 1 69 69 ASP CB C 13 41.213 . . . . . . . . 69 ASP CB . 50437 2 325 . 1 . 1 69 69 ASP N N 15 121.551 . . . . . . . . 69 ASP N . 50437 2 326 . 1 . 1 70 70 LYS H H 1 8.247 . . . . . . . . 70 LYS HN . 50437 2 327 . 1 . 1 70 70 LYS C C 13 176.896 . . . . . . . . 70 LYS C . 50437 2 328 . 1 . 1 70 70 LYS CA C 13 56.909 . . . . . . . . 70 LYS CA . 50437 2 329 . 1 . 1 70 70 LYS CB C 13 32.836 . . . . . . . . 70 LYS CB . 50437 2 330 . 1 . 1 70 70 LYS N N 15 121.747 . . . . . . . . 70 LYS N . 50437 2 331 . 1 . 1 71 71 GLN H H 1 8.323 . . . . . . . . 71 GLN HN . 50437 2 332 . 1 . 1 71 71 GLN C C 13 176.024 . . . . . . . . 71 GLN C . 50437 2 333 . 1 . 1 71 71 GLN CA C 13 56.117 . . . . . . . . 71 GLN CA . 50437 2 334 . 1 . 1 71 71 GLN CB C 13 29.302 . . . . . . . . 71 GLN CB . 50437 2 335 . 1 . 1 71 71 GLN N N 15 120.432 . . . . . . . . 71 GLN N . 50437 2 336 . 1 . 1 72 72 ALA H H 1 8.195 . . . . . . . . 72 ALA HN . 50437 2 337 . 1 . 1 72 72 ALA C C 13 177.446 . . . . . . . . 72 ALA C . 50437 2 338 . 1 . 1 72 72 ALA CA C 13 52.823 . . . . . . . . 72 ALA CA . 50437 2 339 . 1 . 1 72 72 ALA CB C 13 19.153 . . . . . . . . 72 ALA CB . 50437 2 340 . 1 . 1 72 72 ALA N N 15 124.566 . . . . . . . . 72 ALA N . 50437 2 341 . 1 . 1 73 73 ASN H H 1 8.269 . . . . . . . . 73 ASN HN . 50437 2 342 . 1 . 1 73 73 ASN C C 13 175.130 . . . . . . . . 73 ASN C . 50437 2 343 . 1 . 1 73 73 ASN CA C 13 52.936 . . . . . . . . 73 ASN CA . 50437 2 344 . 1 . 1 73 73 ASN CB C 13 39.106 . . . . . . . . 73 ASN CB . 50437 2 345 . 1 . 1 73 73 ASN N N 15 117.238 . . . . . . . . 73 ASN N . 50437 2 346 . 1 . 1 74 74 PHE H H 1 8.102 . . . . . . . . 74 PHE HN . 50437 2 347 . 1 . 1 74 74 PHE C C 13 175.824 . . . . . . . . 74 PHE C . 50437 2 348 . 1 . 1 74 74 PHE CA C 13 57.999 . . . . . . . . 74 PHE CA . 50437 2 349 . 1 . 1 74 74 PHE CB C 13 39.329 . . . . . . . . 74 PHE CB . 50437 2 350 . 1 . 1 74 74 PHE N N 15 120.719 . . . . . . . . 74 PHE N . 50437 2 351 . 1 . 1 75 75 LYS H H 1 8.123 . . . . . . . . 75 LYS HN . 50437 2 352 . 1 . 1 75 75 LYS C C 13 176.089 . . . . . . . . 75 LYS C . 50437 2 353 . 1 . 1 75 75 LYS CA C 13 56.899 . . . . . . . . 75 LYS CA . 50437 2 354 . 1 . 1 75 75 LYS CB C 13 32.832 . . . . . . . . 75 LYS CB . 50437 2 355 . 1 . 1 75 75 LYS N N 15 122.233 . . . . . . . . 75 LYS N . 50437 2 356 . 1 . 1 76 76 ASP H H 1 8.136 . . . . . . . . 76 ASP HN . 50437 2 357 . 1 . 1 76 76 ASP C C 13 176.226 . . . . . . . . 76 ASP C . 50437 2 358 . 1 . 1 76 76 ASP CA C 13 54.591 . . . . . . . . 76 ASP CA . 50437 2 359 . 1 . 1 76 76 ASP CB C 13 41.226 . . . . . . . . 76 ASP CB . 50437 2 360 . 1 . 1 76 76 ASP N N 15 120.689 . . . . . . . . 76 ASP N . 50437 2 361 . 1 . 1 77 77 LYS H H 1 8.125 . . . . . . . . 77 LYS HN . 50437 2 362 . 1 . 1 77 77 LYS C C 13 176.749 . . . . . . . . 77 LYS C . 50437 2 363 . 1 . 1 77 77 LYS CA C 13 56.395 . . . . . . . . 77 LYS CA . 50437 2 364 . 1 . 1 77 77 LYS CB C 13 33.021 . . . . . . . . 77 LYS CB . 50437 2 365 . 1 . 1 77 77 LYS N N 15 121.314 . . . . . . . . 77 LYS N . 50437 2 366 . 1 . 1 78 78 VAL H H 1 8.097 . . . . . . . . 78 VAL HN . 50437 2 367 . 1 . 1 78 78 VAL C C 13 176.336 . . . . . . . . 78 VAL C . 50437 2 368 . 1 . 1 78 78 VAL CA C 13 62.557 . . . . . . . . 78 VAL CA . 50437 2 369 . 1 . 1 78 78 VAL CB C 13 32.583 . . . . . . . . 78 VAL CB . 50437 2 370 . 1 . 1 78 78 VAL N N 15 121.026 . . . . . . . . 78 VAL N . 50437 2 371 . 1 . 1 79 79 LYS H H 1 8.362 . . . . . . . . 79 LYS HN . 50437 2 372 . 1 . 1 79 79 LYS C C 13 177.012 . . . . . . . . 79 LYS C . 50437 2 373 . 1 . 1 79 79 LYS CA C 13 56.704 . . . . . . . . 79 LYS CA . 50437 2 374 . 1 . 1 79 79 LYS CB C 13 32.917 . . . . . . . . 79 LYS CB . 50437 2 375 . 1 . 1 79 79 LYS N N 15 124.960 . . . . . . . . 79 LYS N . 50437 2 376 . 1 . 1 80 80 GLY H H 1 8.290 . . . . . . . . 80 GLY HN . 50437 2 377 . 1 . 1 80 80 GLY C C 13 174.187 . . . . . . . . 80 GLY C . 50437 2 378 . 1 . 1 80 80 GLY CA C 13 45.233 . . . . . . . . 80 GLY CA . 50437 2 379 . 1 . 1 80 80 GLY N N 15 109.865 . . . . . . . . 80 GLY N . 50437 2 380 . 1 . 1 81 81 GLU H H 1 8.206 . . . . . . . . 81 GLU HN . 50437 2 381 . 1 . 1 81 81 GLU C C 13 176.775 . . . . . . . . 81 GLU C . 50437 2 382 . 1 . 1 81 81 GLU CA C 13 56.828 . . . . . . . . 81 GLU CA . 50437 2 383 . 1 . 1 81 81 GLU CB C 13 29.965 . . . . . . . . 81 GLU CB . 50437 2 384 . 1 . 1 81 81 GLU N N 15 120.443 . . . . . . . . 81 GLU N . 50437 2 385 . 1 . 1 82 82 TRP H H 1 8.039 . . . . . . . . 82 TRP HN . 50437 2 386 . 1 . 1 82 82 TRP C C 13 176.239 . . . . . . . . 82 TRP C . 50437 2 387 . 1 . 1 82 82 TRP CA C 13 57.293 . . . . . . . . 82 TRP CA . 50437 2 388 . 1 . 1 82 82 TRP CB C 13 29.446 . . . . . . . . 82 TRP CB . 50437 2 389 . 1 . 1 82 82 TRP N N 15 120.802 . . . . . . . . 82 TRP N . 50437 2 390 . 1 . 1 83 83 ASP C C 13 176.075 . . . . . . . . 83 ASP C . 50437 2 391 . 1 . 1 83 83 ASP CA C 13 54.654 . . . . . . . . 83 ASP CA . 50437 2 392 . 1 . 1 83 83 ASP CB C 13 40.835 . . . . . . . . 83 ASP CB . 50437 2 393 . 1 . 1 84 84 LYS H H 1 7.829 . . . . . . . . 84 LYS HN . 50437 2 394 . 1 . 1 84 84 LYS C C 13 176.585 . . . . . . . . 84 LYS C . 50437 2 395 . 1 . 1 84 84 LYS CA C 13 56.541 . . . . . . . . 84 LYS CA . 50437 2 396 . 1 . 1 84 84 LYS CB C 13 32.918 . . . . . . . . 84 LYS CB . 50437 2 397 . 1 . 1 84 84 LYS N N 15 120.126 . . . . . . . . 84 LYS N . 50437 2 398 . 1 . 1 85 85 ILE H H 1 7.911 . . . . . . . . 85 ILE HN . 50437 2 399 . 1 . 1 85 85 ILE C C 13 176.183 . . . . . . . . 85 ILE C . 50437 2 400 . 1 . 1 85 85 ILE CA C 13 61.259 . . . . . . . . 85 ILE CA . 50437 2 401 . 1 . 1 85 85 ILE CB C 13 38.529 . . . . . . . . 85 ILE CB . 50437 2 402 . 1 . 1 85 85 ILE N N 15 120.832 . . . . . . . . 85 ILE N . 50437 2 403 . 1 . 1 86 86 LYS H H 1 8.263 . . . . . . . . 86 LYS HN . 50437 2 404 . 1 . 1 86 86 LYS C C 13 176.183 . . . . . . . . 86 LYS C . 50437 2 405 . 1 . 1 86 86 LYS CA C 13 56.227 . . . . . . . . 86 LYS CA . 50437 2 406 . 1 . 1 86 86 LYS CB C 13 32.968 . . . . . . . . 86 LYS CB . 50437 2 407 . 1 . 1 86 86 LYS N N 15 125.552 . . . . . . . . 86 LYS N . 50437 2 408 . 1 . 1 87 87 LYS H H 1 8.312 . . . . . . . . 87 LYS HN . 50437 2 409 . 1 . 1 87 87 LYS C C 13 176.005 . . . . . . . . 87 LYS C . 50437 2 410 . 1 . 1 87 87 LYS CA C 13 56.242 . . . . . . . . 87 LYS CA . 50437 2 411 . 1 . 1 87 87 LYS CB C 13 33.223 . . . . . . . . 87 LYS CB . 50437 2 412 . 1 . 1 87 87 LYS N N 15 123.311 . . . . . . . . 87 LYS N . 50437 2 413 . 1 . 1 88 88 ASP H H 1 8.359 . . . . . . . . 88 ASP HN . 50437 2 414 . 1 . 1 88 88 ASP C C 13 175.061 . . . . . . . . 88 ASP C . 50437 2 415 . 1 . 1 88 88 ASP CA C 13 54.481 . . . . . . . . 88 ASP CA . 50437 2 416 . 1 . 1 88 88 ASP CB C 13 41.044 . . . . . . . . 88 ASP CB . 50437 2 417 . 1 . 1 88 88 ASP N N 15 121.770 . . . . . . . . 88 ASP N . 50437 2 418 . 1 . 1 89 89 MET H H 1 7.829 . . . . . . . . 89 MET HN . 50437 2 419 . 1 . 1 89 89 MET C C 13 180.717 . . . . . . . . 89 MET C . 50437 2 420 . 1 . 1 89 89 MET CA C 13 57.138 . . . . . . . . 89 MET CA . 50437 2 421 . 1 . 1 89 89 MET CB C 13 33.995 . . . . . . . . 89 MET CB . 50437 2 422 . 1 . 1 89 89 MET N N 15 125.057 . . . . . . . . 89 MET N . 50437 2 stop_ save_