data_52531 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52531 _Entry.Title ; HvfA-DSR2- 3 unmodified peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-06-27 _Entry.Accession_date 2024-06-27 _Entry.Last_release_date 2024-06-27 _Entry.Original_release_date 2024-06-27 _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 ; Triple resonance assignments of the unmodified version of a representative peptide of RiPP virulence factor HvfA from Haemophilus influenzae. Modification endowed by multinuclear non-heme iron oxidase HvfB and RiPP Recognition Element-containing HvfC. ; _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 Olivia Manley . M. . 0000-0002-1993-6541 52531 2 Tucker Shriver . J. III 0009-0001-5121-8881 52531 3 Scott Robson . A. . 0000-0002-0529-0399 52531 4 Joshua Ziarek . J. . 0000-0002-3740-9999 52531 5 Amy Rosenzweig . . . 0000-0001-8472-4134 52531 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52531 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 81 52531 '15N chemical shifts' 43 52531 '1H chemical shifts' 43 52531 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-08-15 . original BMRB . 52531 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52530 'HvfA-DSR2-3 modified peptide' 52531 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52531 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38968106 _Citation.DOI 10.1073/pnas.2408092121 _Citation.Full_citation . _Citation.Title ; A multi-iron enzyme installs copper-binding oxazolone/thioamide pairs on a nontypeable Haemophilus inlfuenzae virulence factor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 121 _Citation.Journal_issue 28 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2408092121 _Citation.Page_last e2408092121 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Olivia Manley . M. . . 52531 1 2 Tucker Shriver . J. III . 52531 1 3 Tian Xu . . . . 52531 1 4 Isaac Melendrez . A. . . 52531 1 5 Philip Palacios . . . . 52531 1 6 Scott Robson . A. . . 52531 1 7 Yisong Guo . . . . 52531 1 8 Neil Kelleher . L. . . 52531 1 9 Joshua Ziarek . J. . . 52531 1 10 Amy Rosenzweig . . . . 52531 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'RiPP natural product' 52531 1 metalloenzyme 52531 1 'nonheme iron' 52531 1 'virulence factor' 52531 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52531 _Assembly.ID 1 _Assembly.Name 'HvfA peptide, unmodified' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _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 5274.84 _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 HvfAunmod 1 $entity_1 . . yes native no no . . . 52531 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . . . 52531 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Precursor of mature HvfA peptide, thought to be responsible for adaptive copper binding during infection.' 52531 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52531 _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 ; MESKSSSTDNTATPCVGDKC VKTKAAEGKCGEGKCGADKA KSLEHHHHHH ; _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 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GB AAX88261 . NTHI1441 . . . . . . . . . . . . . . 52531 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Precursor to fully matured HvfA peptide' 52531 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 . 52531 1 2 . GLU . 52531 1 3 . SER . 52531 1 4 . LYS . 52531 1 5 . SER . 52531 1 6 . SER . 52531 1 7 . SER . 52531 1 8 . THR . 52531 1 9 . ASP . 52531 1 10 . ASN . 52531 1 11 . THR . 52531 1 12 . ALA . 52531 1 13 . THR . 52531 1 14 . PRO . 52531 1 15 . CYS . 52531 1 16 . VAL . 52531 1 17 . GLY . 52531 1 18 . ASP . 52531 1 19 . LYS . 52531 1 20 . CYS . 52531 1 21 . VAL . 52531 1 22 . LYS . 52531 1 23 . THR . 52531 1 24 . LYS . 52531 1 25 . ALA . 52531 1 26 . ALA . 52531 1 27 . GLU . 52531 1 28 . GLY . 52531 1 29 . LYS . 52531 1 30 . CYS . 52531 1 31 . GLY . 52531 1 32 . GLU . 52531 1 33 . GLY . 52531 1 34 . LYS . 52531 1 35 . CYS . 52531 1 36 . GLY . 52531 1 37 . ALA . 52531 1 38 . ASP . 52531 1 39 . LYS . 52531 1 40 . ALA . 52531 1 41 . LYS . 52531 1 42 . SER . 52531 1 43 . LEU . 52531 1 44 . GLU . 52531 1 45 . HIS . 52531 1 46 . HIS . 52531 1 47 . HIS . 52531 1 48 . HIS . 52531 1 49 . HIS . 52531 1 50 . HIS . 52531 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 52531 1 . GLU 2 2 52531 1 . SER 3 3 52531 1 . LYS 4 4 52531 1 . SER 5 5 52531 1 . SER 6 6 52531 1 . SER 7 7 52531 1 . THR 8 8 52531 1 . ASP 9 9 52531 1 . ASN 10 10 52531 1 . THR 11 11 52531 1 . ALA 12 12 52531 1 . THR 13 13 52531 1 . PRO 14 14 52531 1 . CYS 15 15 52531 1 . VAL 16 16 52531 1 . GLY 17 17 52531 1 . ASP 18 18 52531 1 . LYS 19 19 52531 1 . CYS 20 20 52531 1 . VAL 21 21 52531 1 . LYS 22 22 52531 1 . THR 23 23 52531 1 . LYS 24 24 52531 1 . ALA 25 25 52531 1 . ALA 26 26 52531 1 . GLU 27 27 52531 1 . GLY 28 28 52531 1 . LYS 29 29 52531 1 . CYS 30 30 52531 1 . GLY 31 31 52531 1 . GLU 32 32 52531 1 . GLY 33 33 52531 1 . LYS 34 34 52531 1 . CYS 35 35 52531 1 . GLY 36 36 52531 1 . ALA 37 37 52531 1 . ASP 38 38 52531 1 . LYS 39 39 52531 1 . ALA 40 40 52531 1 . LYS 41 41 52531 1 . SER 42 42 52531 1 . LEU 43 43 52531 1 . GLU 44 44 52531 1 . HIS 45 45 52531 1 . HIS 46 46 52531 1 . HIS 47 47 52531 1 . HIS 48 48 52531 1 . HIS 49 49 52531 1 . HIS 50 50 52531 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 52531 _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 . 727 organism . 'Haemophilus influenzae' 'Haemophilus influenzae' . . Bacteria . Haemophilus influenzae 86-028NP . . . . . . . . . . HvfA . 52531 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 52531 _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 . NiCo21 . plasmid . . pET21a . . . 52531 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52531 _Sample.ID 1 _Sample.Name Sample1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '100 mM PBS' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'HvfA peptide, unmodified' '[U-13C; U-15N]' . . 1 $entity_1 . . 5 . . mM . . . . 52531 1 2 PBS 'natural abundance' . . . . . . 100 . . mM . . . . 52531 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 52531 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Assignment 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 pH 7 . pH 52531 1 pressure 1 . atm 52531 1 temperature 283 . K 52531 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52531 _Software.ID 1 _Software.Type . _Software.Name NMRbox _Software.Version v3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52531 1 'peak picking' . 52531 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52531 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52531 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52531 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name HFCN600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 52531 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52531 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52531 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52531 1 4 '3D HN(CO)CACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52531 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 52531 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Reference Set 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0 internal direct 1 . . . . . 52531 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52531 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 52531 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ChemicalShiftList1 _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' . . . 52531 1 2 '3D HNCO' . . . 52531 1 3 '3D HNCACB' . . . 52531 1 4 '3D HN(CO)CACB' . . . 52531 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 . . 52531 1 2 $software_2 . . 52531 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 GLU CA C 13 53.44667839 0 . . . . . . . 2 GLU CA . 52531 1 2 . 1 . 1 2 2 GLU CB C 13 27.49177159 0 . . . . . . . 2 GLU CB . 52531 1 3 . 1 . 1 3 3 SER H H 1 8.443982852 0.0009052249691 . . . . . . . 3 SER HN . 52531 1 4 . 1 . 1 3 3 SER CA C 13 55.37866545 0.00693200621 . . . . . . . 3 SER CA . 52531 1 5 . 1 . 1 3 3 SER CB C 13 60.890836 0.04555607214 . . . . . . . 3 SER CB . 52531 1 6 . 1 . 1 3 3 SER N N 15 118.158974 0 . . . . . . . 3 SER N . 52531 1 7 . 1 . 1 4 4 LYS H H 1 8.362381839 0.001210290264 . . . . . . . 4 LYS HN . 52531 1 8 . 1 . 1 4 4 LYS CA C 13 53.40094028 0.006006089266 . . . . . . . 4 LYS CA . 52531 1 9 . 1 . 1 4 4 LYS CB C 13 30.35316524 0.149466038 . . . . . . . 4 LYS CB . 52531 1 10 . 1 . 1 4 4 LYS N N 15 123.7591717 0.0000013 . . . . . . . 4 LYS N . 52531 1 11 . 1 . 1 5 5 SER H H 1 8.268806086 0.001204508595 . . . . . . . 5 SER HN . 52531 1 12 . 1 . 1 5 5 SER CA C 13 55.45073232 0.04346049507 . . . . . . . 5 SER CA . 52531 1 13 . 1 . 1 5 5 SER CB C 13 60.9020129 0.001705841998 . . . . . . . 5 SER CB . 52531 1 14 . 1 . 1 5 5 SER N N 15 117.232325 0.000002336 . . . . . . . 5 SER N . 52531 1 15 . 1 . 1 6 6 SER H H 1 8.274987416 0.003970989972 . . . . . . . 6 SER HN . 52531 1 16 . 1 . 1 6 6 SER N N 15 117.9439404 0 . . . . . . . 6 SER N . 52531 1 17 . 1 . 1 7 7 SER H H 1 8.264501795 0.000142504123 . . . . . . . 7 SER HN . 52531 1 18 . 1 . 1 7 7 SER CA C 13 55.74977908 0 . . . . . . . 7 SER CA . 52531 1 19 . 1 . 1 7 7 SER CB C 13 60.85945501 0.02187643938 . . . . . . . 7 SER CB . 52531 1 20 . 1 . 1 7 7 SER N N 15 117.8242532 0 . . . . . . . 7 SER N . 52531 1 21 . 1 . 1 8 8 THR H H 1 8.02715587 0.001055500625 . . . . . . . 8 THR HN . 52531 1 22 . 1 . 1 8 8 THR CA C 13 59.06275456 0.04983456887 . . . . . . . 8 THR CA . 52531 1 23 . 1 . 1 8 8 THR CB C 13 66.69960943 0.03991948848 . . . . . . . 8 THR CB . 52531 1 24 . 1 . 1 8 8 THR N N 15 115.2156498 0.0000013 . . . . . . . 8 THR N . 52531 1 25 . 1 . 1 9 9 ASP H H 1 8.068186282 0.001399392351 . . . . . . . 9 ASP HN . 52531 1 26 . 1 . 1 9 9 ASP CA C 13 51.50950012 0.01873304796 . . . . . . . 9 ASP CA . 52531 1 27 . 1 . 1 9 9 ASP CB C 13 38.11583814 0.01952710257 . . . . . . . 9 ASP CB . 52531 1 28 . 1 . 1 9 9 ASP N N 15 122.5175399 0.0000019 . . . . . . . 9 ASP N . 52531 1 29 . 1 . 1 10 10 ASN H H 1 8.298223642 0.001361677439 . . . . . . . 10 ASN HN . 52531 1 30 . 1 . 1 10 10 ASN CA C 13 50.55935958 0.0374733434 . . . . . . . 10 ASN CA . 52531 1 31 . 1 . 1 10 10 ASN CB C 13 35.83463086 0.01688996956 . . . . . . . 10 ASN CB . 52531 1 32 . 1 . 1 10 10 ASN N N 15 119.9766185 0 . . . . . . . 10 ASN N . 52531 1 33 . 1 . 1 11 11 THR H H 1 8.019005762 0.000892448131 . . . . . . . 11 THR HN . 52531 1 34 . 1 . 1 11 11 THR CA C 13 59.6697226 0.03541910117 . . . . . . . 11 THR CA . 52531 1 35 . 1 . 1 11 11 THR CB C 13 66.79885689 0.01129043681 . . . . . . . 11 THR CB . 52531 1 36 . 1 . 1 11 11 THR N N 15 114.2035593 0.000002336 . . . . . . . 11 THR N . 52531 1 37 . 1 . 1 12 12 ALA H H 1 8.072769797 0.001234784098 . . . . . . . 12 ALA HN . 52531 1 38 . 1 . 1 12 12 ALA CA C 13 49.4718092 0.01232791367 . . . . . . . 12 ALA CA . 52531 1 39 . 1 . 1 12 12 ALA CB C 13 16.24204065 0.01012127416 . . . . . . . 12 ALA CB . 52531 1 40 . 1 . 1 12 12 ALA N N 15 126.3367599 0.0000030 . . . . . . . 12 ALA N . 52531 1 41 . 1 . 1 13 13 THR H H 1 8.01131846 0.001196543902 . . . . . . . 13 THR HN . 52531 1 42 . 1 . 1 13 13 THR CA C 13 56.94069437 . . . . . . . . 13 THR CA . 52531 1 43 . 1 . 1 13 13 THR CB C 13 66.8555943 . . . . . . . . 13 THR CB . 52531 1 44 . 1 . 1 13 13 THR N N 15 116.6705452 0.0000013 . . . . . . . 13 THR N . 52531 1 45 . 1 . 1 14 14 PRO CA C 13 60.21595015 0.001163109149 . . . . . . . 14 PRO CA . 52531 1 46 . 1 . 1 14 14 PRO CB C 13 29.21225106 0.01100932365 . . . . . . . 14 PRO CB . 52531 1 47 . 1 . 1 15 15 CYS H H 1 8.360169578 0.001468265023 . . . . . . . 15 CYS HN . 52531 1 48 . 1 . 1 15 15 CYS CA C 13 54.28122918 0.1627765135 . . . . . . . 15 CYS CA . 52531 1 49 . 1 . 1 15 15 CYS CB C 13 37.83354819 0.2724179099 . . . . . . . 15 CYS CB . 52531 1 50 . 1 . 1 15 15 CYS N N 15 121.5547056 0.0000019 . . . . . . . 15 CYS N . 52531 1 51 . 1 . 1 16 16 VAL H H 1 8.357532848 0.002742961907 . . . . . . . 16 VAL HN . 52531 1 52 . 1 . 1 16 16 VAL CA C 13 58.80693351 0.03919712844 . . . . . . . 16 VAL CA . 52531 1 53 . 1 . 1 16 16 VAL CB C 13 31.42829582 0.02494784179 . . . . . . . 16 VAL CB . 52531 1 54 . 1 . 1 16 16 VAL N N 15 126.6011114 0 . . . . . . . 16 VAL N . 52531 1 55 . 1 . 1 17 17 GLY H H 1 8.503354874 0.001170030973 . . . . . . . 17 GLY HN . 52531 1 56 . 1 . 1 17 17 GLY CA C 13 42.01789867 0.06292458096 . . . . . . . 17 GLY CA . 52531 1 57 . 1 . 1 17 17 GLY N N 15 114.6426742 0 . . . . . . . 17 GLY N . 52531 1 58 . 1 . 1 18 18 ASP H H 1 8.378070281 0.001482148681 . . . . . . . 18 ASP HN . 52531 1 59 . 1 . 1 18 18 ASP CA C 13 52.82403019 0.1203963714 . . . . . . . 18 ASP CA . 52531 1 60 . 1 . 1 18 18 ASP CB C 13 37.71850915 0.06695732905 . . . . . . . 18 ASP CB . 52531 1 61 . 1 . 1 18 18 ASP N N 15 120.1439958 0.0000013 . . . . . . . 18 ASP N . 52531 1 62 . 1 . 1 19 19 LYS H H 1 8.061123909 0.001142867622 . . . . . . . 19 LYS HN . 52531 1 63 . 1 . 1 19 19 LYS CA C 13 53.31890463 0 . . . . . . . 19 LYS CA . 52531 1 64 . 1 . 1 19 19 LYS CB C 13 28.76699401 0.005288129975 . . . . . . . 19 LYS CB . 52531 1 65 . 1 . 1 19 19 LYS N N 15 118.0781149 0.0000013 . . . . . . . 19 LYS N . 52531 1 66 . 1 . 1 20 20 CYS H H 1 7.406818813 0.001132884549 . . . . . . . 20 CYS HN . 52531 1 67 . 1 . 1 20 20 CYS CA C 13 52.35900218 0.1001963741 . . . . . . . 20 CYS CA . 52531 1 68 . 1 . 1 20 20 CYS CB C 13 37.34214212 0.07131082565 . . . . . . . 20 CYS CB . 52531 1 69 . 1 . 1 20 20 CYS N N 15 118.2885067 0.0000013 . . . . . . . 20 CYS N . 52531 1 70 . 1 . 1 21 21 VAL H H 1 7.992782919 0.004515520526 . . . . . . . 21 VAL HN . 52531 1 71 . 1 . 1 21 21 VAL CA C 13 59.86502364 0.0385230787 . . . . . . . 21 VAL CA . 52531 1 72 . 1 . 1 21 21 VAL CB C 13 29.63566021 0 . . . . . . . 21 VAL CB . 52531 1 73 . 1 . 1 21 21 VAL N N 15 121.9334748 0.0000013 . . . . . . . 21 VAL N . 52531 1 74 . 1 . 1 22 22 LYS H H 1 8.334545541 0.0005261347878 . . . . . . . 22 LYS HN . 52531 1 75 . 1 . 1 22 22 LYS CA C 13 53.31571038 0 . . . . . . . 22 LYS CA . 52531 1 76 . 1 . 1 22 22 LYS CB C 13 30.13040264 0 . . . . . . . 22 LYS CB . 52531 1 77 . 1 . 1 22 22 LYS N N 15 126.0259706 0.0000019 . . . . . . . 22 LYS N . 52531 1 78 . 1 . 1 23 23 THR H H 1 7.986512472 0.001180462765 . . . . . . . 23 THR HN . 52531 1 79 . 1 . 1 23 23 THR CA C 13 59.11894078 0.04828983455 . . . . . . . 23 THR CA . 52531 1 80 . 1 . 1 23 23 THR CB C 13 67.0346293 0.002488580557 . . . . . . . 23 THR CB . 52531 1 81 . 1 . 1 23 23 THR N N 15 116.2551375 0 . . . . . . . 23 THR N . 52531 1 82 . 1 . 1 24 24 LYS H H 1 8.240509007 0.001170338886 . . . . . . . 24 LYS HN . 52531 1 83 . 1 . 1 24 24 LYS CA C 13 53.54497411 0.007201489883 . . . . . . . 24 LYS CA . 52531 1 84 . 1 . 1 24 24 LYS CB C 13 30.17276634 0.01561348042 . . . . . . . 24 LYS CB . 52531 1 85 . 1 . 1 24 24 LYS N N 15 124.2072825 0.0000013 . . . . . . . 24 LYS N . 52531 1 86 . 1 . 1 25 25 ALA H H 1 8.212223975 0.0008623591355 . . . . . . . 25 ALA HN . 52531 1 87 . 1 . 1 25 25 ALA CA C 13 49.71828227 0.02778057852 . . . . . . . 25 ALA CA . 52531 1 88 . 1 . 1 25 25 ALA CB C 13 16.13927958 0.0226266127 . . . . . . . 25 ALA CB . 52531 1 89 . 1 . 1 25 25 ALA N N 15 125.9108603 0.0000013 . . . . . . . 25 ALA N . 52531 1 90 . 1 . 1 26 26 ALA H H 1 8.145172281 0.001394440223 . . . . . . . 26 ALA HN . 52531 1 91 . 1 . 1 26 26 ALA CA C 13 49.55807083 0.01938731178 . . . . . . . 26 ALA CA . 52531 1 92 . 1 . 1 26 26 ALA CB C 13 16.17742986 0.001414933218 . . . . . . . 26 ALA CB . 52531 1 93 . 1 . 1 26 26 ALA N N 15 123.3454998 0 . . . . . . . 26 ALA N . 52531 1 94 . 1 . 1 27 27 GLU H H 1 8.178335902 0.001308663895 . . . . . . . 27 GLU HN . 52531 1 95 . 1 . 1 27 27 GLU CA C 13 53.86580935 0.02266846751 . . . . . . . 27 GLU CA . 52531 1 96 . 1 . 1 27 27 GLU CB C 13 27.42672524 0.02455774022 . . . . . . . 27 GLU CB . 52531 1 97 . 1 . 1 27 27 GLU N N 15 120.2256506 0.0000019 . . . . . . . 27 GLU N . 52531 1 98 . 1 . 1 28 28 GLY H H 1 8.239090113 0.001422945254 . . . . . . . 28 GLY HN . 52531 1 99 . 1 . 1 28 28 GLY CA C 13 42.47007726 0.01236961202 . . . . . . . 28 GLY CA . 52531 1 100 . 1 . 1 28 28 GLY N N 15 109.7596791 0 . . . . . . . 28 GLY N . 52531 1 101 . 1 . 1 29 29 LYS H H 1 8.085681765 0.001061554928 . . . . . . . 29 LYS HN . 52531 1 102 . 1 . 1 29 29 LYS CA C 13 53.58362186 0.00066612359 . . . . . . . 29 LYS CA . 52531 1 103 . 1 . 1 29 29 LYS CB C 13 30.14510893 0 . . . . . . . 29 LYS CB . 52531 1 104 . 1 . 1 29 29 LYS N N 15 120.7153967 0 . . . . . . . 29 LYS N . 52531 1 105 . 1 . 1 30 30 CYS H H 1 8.391913536 0.001162908182 . . . . . . . 30 CYS HN . 52531 1 106 . 1 . 1 30 30 CYS CA C 13 52.89165272 0.005046753701 . . . . . . . 30 CYS CA . 52531 1 107 . 1 . 1 30 30 CYS CB C 13 39.05046105 0.006778033331 . . . . . . . 30 CYS CB . 52531 1 108 . 1 . 1 30 30 CYS N N 15 119.8442842 0.000002336 . . . . . . . 30 CYS N . 52531 1 109 . 1 . 1 31 31 GLY H H 1 8.297903468 0.001493653481 . . . . . . . 31 GLY HN . 52531 1 110 . 1 . 1 31 31 GLY CA C 13 42.74907161 0.01440640459 . . . . . . . 31 GLY CA . 52531 1 111 . 1 . 1 31 31 GLY N N 15 111.4404119 0.0000013 . . . . . . . 31 GLY N . 52531 1 112 . 1 . 1 32 32 GLU H H 1 8.329877996 0.001788920022 . . . . . . . 32 GLU HN . 52531 1 113 . 1 . 1 32 32 GLU CA C 13 54.18729873 0.1461287639 . . . . . . . 32 GLU CA . 52531 1 114 . 1 . 1 32 32 GLU CB C 13 26.69759295 0.0113600315 . . . . . . . 32 GLU CB . 52531 1 115 . 1 . 1 32 32 GLU N N 15 120.4200936 0.0000013 . . . . . . . 32 GLU N . 52531 1 116 . 1 . 1 33 33 GLY H H 1 8.140019719 0.001743845366 . . . . . . . 33 GLY HN . 52531 1 117 . 1 . 1 33 33 GLY CA C 13 42.51961689 0.0394544676 . . . . . . . 33 GLY CA . 52531 1 118 . 1 . 1 33 33 GLY N N 15 109.2028213 0 . . . . . . . 33 GLY N . 52531 1 119 . 1 . 1 34 34 LYS H H 1 7.914337893 0.002178283033 . . . . . . . 34 LYS HN . 52531 1 120 . 1 . 1 34 34 LYS CA C 13 53.35837196 0.02038043397 . . . . . . . 34 LYS CA . 52531 1 121 . 1 . 1 34 34 LYS CB C 13 30.13836925 0.02932211176 . . . . . . . 34 LYS CB . 52531 1 122 . 1 . 1 34 34 LYS N N 15 119.4994218 0.000002336 . . . . . . . 34 LYS N . 52531 1 123 . 1 . 1 35 35 CYS H H 1 8.538735837 0.0006616324237 . . . . . . . 35 CYS HN . 52531 1 124 . 1 . 1 35 35 CYS CA C 13 52.60882125 0.02355277562 . . . . . . . 35 CYS CA . 52531 1 125 . 1 . 1 35 35 CYS CB C 13 38.74340132 0.0008611181367 . . . . . . . 35 CYS CB . 52531 1 126 . 1 . 1 35 35 CYS N N 15 119.2844531 0 . . . . . . . 35 CYS N . 52531 1 127 . 1 . 1 36 36 GLY H H 1 8.36933563 0.001200121606 . . . . . . . 36 GLY HN . 52531 1 128 . 1 . 1 36 36 GLY CA C 13 42.52728479 0.03534338492 . . . . . . . 36 GLY CA . 52531 1 129 . 1 . 1 36 36 GLY N N 15 110.0178485 0 . . . . . . . 36 GLY N . 52531 1 130 . 1 . 1 37 37 ALA H H 1 8.068577519 0.001735931466 . . . . . . . 37 ALA HN . 52531 1 131 . 1 . 1 37 37 ALA CA C 13 50.04233237 0.004628030386 . . . . . . . 37 ALA CA . 52531 1 132 . 1 . 1 37 37 ALA CB C 13 16.18577957 0 . . . . . . . 37 ALA CB . 52531 1 133 . 1 . 1 37 37 ALA N N 15 123.7591148 0 . . . . . . . 37 ALA N . 52531 1 134 . 1 . 1 38 38 ASP H H 1 8.194741368 0.001079314647 . . . . . . . 38 ASP HN . 52531 1 135 . 1 . 1 38 38 ASP CA C 13 51.64490323 0.04973356928 . . . . . . . 38 ASP CA . 52531 1 136 . 1 . 1 38 38 ASP CB C 13 37.95682347 0.1264831663 . . . . . . . 38 ASP CB . 52531 1 137 . 1 . 1 38 38 ASP N N 15 119.0330931 0.0000019 . . . . . . . 38 ASP N . 52531 1 138 . 1 . 1 39 39 LYS H H 1 8.006095372 0.001744495033 . . . . . . . 39 LYS HN . 52531 1 139 . 1 . 1 39 39 LYS CA C 13 53.82284866 0.01504831313 . . . . . . . 39 LYS CA . 52531 1 140 . 1 . 1 39 39 LYS CB C 13 29.76430412 0.03337763576 . . . . . . . 39 LYS CB . 52531 1 141 . 1 . 1 39 39 LYS N N 15 121.9701633 0 . . . . . . . 39 LYS N . 52531 1 142 . 1 . 1 40 40 ALA H H 1 8.055035236 0.0009313396929 . . . . . . . 40 ALA HN . 52531 1 143 . 1 . 1 40 40 ALA CA C 13 50.16495996 0.01419765431 . . . . . . . 40 ALA CA . 52531 1 144 . 1 . 1 40 40 ALA CB C 13 16.02066221 0.02529288248 . . . . . . . 40 ALA CB . 52531 1 145 . 1 . 1 40 40 ALA N N 15 124.0263471 0 . . . . . . . 40 ALA N . 52531 1 146 . 1 . 1 41 41 LYS H H 1 7.999769973 0.001344904797 . . . . . . . 41 LYS HN . 52531 1 147 . 1 . 1 41 41 LYS CA C 13 53.75314692 0.01191526528 . . . . . . . 41 LYS CA . 52531 1 148 . 1 . 1 41 41 LYS CB C 13 29.94810678 0.00241013022 . . . . . . . 41 LYS CB . 52531 1 149 . 1 . 1 41 41 LYS N N 15 120.0885779 0.0000013 . . . . . . . 41 LYS N . 52531 1 150 . 1 . 1 42 42 SER H H 1 8.046854396 0.001356259348 . . . . . . . 42 SER HN . 52531 1 151 . 1 . 1 42 42 SER CA C 13 55.75649852 0.0346872968 . . . . . . . 42 SER CA . 52531 1 152 . 1 . 1 42 42 SER CB C 13 60.67595604 0.03309018214 . . . . . . . 42 SER CB . 52531 1 153 . 1 . 1 42 42 SER N N 15 116.4939014 0.0000019 . . . . . . . 42 SER N . 52531 1 154 . 1 . 1 43 43 LEU H H 1 8.101336475 0.001365463776 . . . . . . . 43 LEU HN . 52531 1 155 . 1 . 1 43 43 LEU CA C 13 52.38091122 0.02217999194 . . . . . . . 43 LEU CA . 52531 1 156 . 1 . 1 43 43 LEU CB C 13 39.1739569 0.02556032658 . . . . . . . 43 LEU CB . 52531 1 157 . 1 . 1 43 43 LEU N N 15 123.8604497 0.000002336 . . . . . . . 43 LEU N . 52531 1 158 . 1 . 1 44 44 GLU H H 1 8.011724181 0.00102897288 . . . . . . . 44 GLU HN . 52531 1 159 . 1 . 1 44 44 GLU CA C 13 53.84449859 0 . . . . . . . 44 GLU CA . 52531 1 160 . 1 . 1 44 44 GLU CB C 13 27.26091504 0.04164116975 . . . . . . . 44 GLU CB . 52531 1 161 . 1 . 1 44 44 GLU N N 15 120.725798 0.0000013 . . . . . . . 44 GLU N . 52531 1 162 . 1 . 1 45 45 HIS H H 1 8.088587964 0.001279684905 . . . . . . . 45 HIS HN . 52531 1 163 . 1 . 1 45 45 HIS CA C 13 53.02230811 0.01394197531 . . . . . . . 45 HIS CA . 52531 1 164 . 1 . 1 45 45 HIS CB C 13 27.20054903 . . . . . . . . 45 HIS CB . 52531 1 165 . 1 . 1 45 45 HIS N N 15 119.7261132 0.000002697 . . . . . . . 45 HIS N . 52531 1 166 . 1 . 1 46 46 HIS H H 1 7.943036585 0.00180249233 . . . . . . . 46 HIS HN . 52531 1 167 . 1 . 1 46 46 HIS N N 15 125.2965768 0 . . . . . . . 46 HIS N . 52531 1 stop_ save_