data_52530 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52530 _Entry.Title ; HvfA-DSR2-3 modified 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 modified 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 52530 2 Tucker Shriver . J. III 0009-0001-5121-8881 52530 3 Scott Robson . A. . 0000-0002-0529-0399 52530 4 Joshua Ziarek . J. . 0000-0002-3740-9999 52530 5 Amy Rosenzweig . . . 0000-0001-8472-4134 52530 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52530 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 137 52530 '15N chemical shifts' 46 52530 '1H chemical shifts' 47 52530 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 . 52530 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52531 'HvfA-DSR2- 3 unmodified peptide' 52530 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52530 _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. . . 52530 1 2 Tucker Shriver . J. III . 52530 1 3 Tian Xu . . . . 52530 1 4 Isaac Melendrez . A. . . 52530 1 5 Philip Palacios . . . . 52530 1 6 Scott Robson . A. . . 52530 1 7 Yisong Guo . . . . 52530 1 8 Neil Kelleher . L. . . 52530 1 9 Joshua Ziarek . J. . . 52530 1 10 Amy Rosenzweig . . . . 52530 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'RiPP natural product' 52530 1 metalloenzyme 52530 1 'nonheme iron' 52530 1 'virulence factor' 52530 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52530 _Assembly.ID 1 _Assembly.Name 'HvfA peptide, modified' _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 HvfAmod 1 $entity_1 . . yes native no no . . . 52530 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 . . . . . . . . . . . . 52530 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Mature HvfA peptide, thought to be responsible for adaptive copper binding during infection.' 52530 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52530 _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 VKTKAAEGXXGEGXXGADKA HSLEHHHHHH ; _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 yes _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 ; The oxazolin moiety is composed of both a lysine and cysteine residue which have been oxidized to form a proton deficient aromatic heterocycle within the peptide backbone. ; _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 . . . . . . . . . . . . . . 52530 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Fully matured HvfA peptide' 52530 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 . 52530 1 2 . GLU . 52530 1 3 . SER . 52530 1 4 . LYS . 52530 1 5 . SER . 52530 1 6 . SER . 52530 1 7 . SER . 52530 1 8 . THR . 52530 1 9 . ASP . 52530 1 10 . ASN . 52530 1 11 . THR . 52530 1 12 . ALA . 52530 1 13 . THR . 52530 1 14 . PRO . 52530 1 15 . CYS . 52530 1 16 . VAL . 52530 1 17 . GLY . 52530 1 18 . ASP . 52530 1 19 . LYS . 52530 1 20 . CYS . 52530 1 21 . VAL . 52530 1 22 . LYS . 52530 1 23 . THR . 52530 1 24 . LYS . 52530 1 25 . ALA . 52530 1 26 . ALA . 52530 1 27 . GLU . 52530 1 28 . GLY . 52530 1 29 . OXA . 52530 1 30 . OXA . 52530 1 31 . GLY . 52530 1 32 . GLU . 52530 1 33 . GLY . 52530 1 34 . OXA . 52530 1 35 . OXA . 52530 1 36 . GLY . 52530 1 37 . ALA . 52530 1 38 . ASP . 52530 1 39 . LYS . 52530 1 40 . ALA . 52530 1 41 . HIS . 52530 1 42 . SER . 52530 1 43 . LEU . 52530 1 44 . GLU . 52530 1 45 . HIS . 52530 1 46 . HIS . 52530 1 47 . HIS . 52530 1 48 . HIS . 52530 1 49 . HIS . 52530 1 50 . HIS . 52530 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 52530 1 . GLU 2 2 52530 1 . SER 3 3 52530 1 . LYS 4 4 52530 1 . SER 5 5 52530 1 . SER 6 6 52530 1 . SER 7 7 52530 1 . THR 8 8 52530 1 . ASP 9 9 52530 1 . ASN 10 10 52530 1 . THR 11 11 52530 1 . ALA 12 12 52530 1 . THR 13 13 52530 1 . PRO 14 14 52530 1 . CYS 15 15 52530 1 . VAL 16 16 52530 1 . GLY 17 17 52530 1 . ASP 18 18 52530 1 . LYS 19 19 52530 1 . CYS 20 20 52530 1 . VAL 21 21 52530 1 . LYS 22 22 52530 1 . THR 23 23 52530 1 . LYS 24 24 52530 1 . ALA 25 25 52530 1 . ALA 26 26 52530 1 . GLU 27 27 52530 1 . GLY 28 28 52530 1 . OXA 29 29 52530 1 . OXA 30 30 52530 1 . GLY 31 31 52530 1 . GLU 32 32 52530 1 . GLY 33 33 52530 1 . OXA 34 34 52530 1 . OXA 35 35 52530 1 . GLY 36 36 52530 1 . ALA 37 37 52530 1 . ASP 38 38 52530 1 . LYS 39 39 52530 1 . ALA 40 40 52530 1 . HIS 41 41 52530 1 . SER 42 42 52530 1 . LEU 43 43 52530 1 . GLU 44 44 52530 1 . HIS 45 45 52530 1 . HIS 46 46 52530 1 . HIS 47 47 52530 1 . HIS 48 48 52530 1 . HIS 49 49 52530 1 . HIS 50 50 52530 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 52530 _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 . 52530 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 52530 _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 . . . 52530 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52530 _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, modified' '[U-13C; U-15N]' . . 1 $entity_1 . . 2.5 . . mM . . . . 52530 1 2 PBS 'natural abundance' . . . . . . 100 . . mM . . . . 52530 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 52530 _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 52530 1 pressure 1 . atm 52530 1 temperature 283 . K 52530 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52530 _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' . 52530 1 'peak picking' . 52530 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52530 _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 . 52530 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 52530 _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 52530 _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 . . . . . . . . . . . . . . . . . 52530 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52530 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52530 1 4 '3D HN(CO)CACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52530 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 52530 _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 . . . . . 52530 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52530 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 52530 _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' . . . 52530 1 2 '3D HNCO' . . . 52530 1 3 '3D HNCACB' . . . 52530 1 4 '3D HN(CO)CACB' . . . 52530 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 . . 52530 1 2 $software_2 . . 52530 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 C C 13 173.2492122 . . . . . . . . 2 GLU C . 52530 1 2 . 1 . 1 2 2 GLU CA C 13 53.42075996 . . . . . . . . 2 GLU CA . 52530 1 3 . 1 . 1 2 2 GLU CB C 13 27.53436334 . . . . . . . . 2 GLU CB . 52530 1 4 . 1 . 1 3 3 SER H H 1 8.441095193 0.001683667373 . . . . . . . 3 SER HN . 52530 1 5 . 1 . 1 3 3 SER C C 13 171.6387325 . . . . . . . . 3 SER C . 52530 1 6 . 1 . 1 3 3 SER CA C 13 57.19157381 2.577099646 . . . . . . . 3 SER CA . 52530 1 7 . 1 . 1 3 3 SER CB C 13 60.93209093 . . . . . . . . 3 SER CB . 52530 1 8 . 1 . 1 3 3 SER N N 15 118.1442775 0.0000013 . . . . . . . 3 SER N . 52530 1 9 . 1 . 1 4 4 LYS H H 1 8.360152363 0.001782829495 . . . . . . . 4 LYS HN . 52530 1 10 . 1 . 1 4 4 LYS CA C 13 53.41460238 0.02727828071 . . . . . . . 4 LYS CA . 52530 1 11 . 1 . 1 4 4 LYS CB C 13 29.23040581 1.256091985 . . . . . . . 4 LYS CB . 52530 1 12 . 1 . 1 4 4 LYS N N 15 123.7520574 0.000002697 . . . . . . . 4 LYS N . 52530 1 13 . 1 . 1 5 5 SER H H 1 8.262727465 0.0004662235385 . . . . . . . 5 SER HN . 52530 1 14 . 1 . 1 5 5 SER C C 13 171.7061238 . . . . . . . . 5 SER C . 52530 1 15 . 1 . 1 5 5 SER CA C 13 55.55093672 0.07523692399 . . . . . . . 5 SER CA . 52530 1 16 . 1 . 1 5 5 SER CB C 13 60.91774485 0.005173895388 . . . . . . . 5 SER CB . 52530 1 17 . 1 . 1 5 5 SER N N 15 117.2519073 0.000185332072 . . . . . . . 5 SER N . 52530 1 18 . 1 . 1 6 6 SER H H 1 8.268893278 0.006026652888 . . . . . . . 6 SER HN . 52530 1 19 . 1 . 1 6 6 SER C C 13 171.8445128 . . . . . . . . 6 SER C . 52530 1 20 . 1 . 1 6 6 SER CA C 13 55.80202413 0.001889832774 . . . . . . . 6 SER CA . 52530 1 21 . 1 . 1 6 6 SER CB C 13 61.15227932 0.0009486574298 . . . . . . . 6 SER CB . 52530 1 22 . 1 . 1 6 6 SER N N 15 117.9480354 0.0004144699739 . . . . . . . 6 SER N . 52530 1 23 . 1 . 1 7 7 SER H H 1 8.261042179 0.002261101985 . . . . . . . 7 SER HN . 52530 1 24 . 1 . 1 7 7 SER C C 13 172.0732302 . . . . . . . . 7 SER C . 52530 1 25 . 1 . 1 7 7 SER CA C 13 55.47490144 . . . . . . . . 7 SER CA . 52530 1 26 . 1 . 1 7 7 SER CB C 13 60.83224009 0.006075205713 . . . . . . . 7 SER CB . 52530 1 27 . 1 . 1 7 7 SER N N 15 117.8259532 0.000046798 . . . . . . . 7 SER N . 52530 1 28 . 1 . 1 8 8 THR H H 1 8.025039764 0.001615815331 . . . . . . . 8 THR HN . 52530 1 29 . 1 . 1 8 8 THR C C 13 171.4495977 . . . . . . . . 8 THR C . 52530 1 30 . 1 . 1 8 8 THR CA C 13 59.08181517 0.03734982194 . . . . . . . 8 THR CA . 52530 1 31 . 1 . 1 8 8 THR CB C 13 66.66677645 0.0345071144 . . . . . . . 8 THR CB . 52530 1 32 . 1 . 1 8 8 THR N N 15 115.2077575 0 . . . . . . . 8 THR N . 52530 1 33 . 1 . 1 9 9 ASP H H 1 8.06576204 0.00156287048 . . . . . . . 9 ASP HN . 52530 1 34 . 1 . 1 9 9 ASP C C 13 173.1867474 . . . . . . . . 9 ASP C . 52530 1 35 . 1 . 1 9 9 ASP CA C 13 51.49974559 0.04964049431 . . . . . . . 9 ASP CA . 52530 1 36 . 1 . 1 9 9 ASP CB C 13 38.14368486 0.0545169887 . . . . . . . 9 ASP CB . 52530 1 37 . 1 . 1 9 9 ASP N N 15 122.5140665 0.000002336 . . . . . . . 9 ASP N . 52530 1 38 . 1 . 1 10 10 ASN H H 1 8.29578989 0.001439391874 . . . . . . . 10 ASN HN . 52530 1 39 . 1 . 1 10 10 ASN HD21 H 1 7.409992484 0.0006736782115 . . . . . . . 10 ASN HD21 . 52530 1 40 . 1 . 1 10 10 ASN HD22 H 1 6.702381661 0.002459247779 . . . . . . . 10 ASN HD22 . 52530 1 41 . 1 . 1 10 10 ASN C C 13 172.7541073 . . . . . . . . 10 ASN C . 52530 1 42 . 1 . 1 10 10 ASN CA C 13 50.4079425 0.01601971543 . . . . . . . 10 ASN CA . 52530 1 43 . 1 . 1 10 10 ASN CB C 13 35.77620793 0.01957593669 . . . . . . . 10 ASN CB . 52530 1 44 . 1 . 1 10 10 ASN N N 15 119.9694766 0.0000013 . . . . . . . 10 ASN N . 52530 1 45 . 1 . 1 10 10 ASN ND2 N 15 112.7722742 0.0001306011625 . . . . . . . 10 ASN ND2 . 52530 1 46 . 1 . 1 11 11 THR H H 1 8.015815954 0.001783174528 . . . . . . . 11 THR HN . 52530 1 47 . 1 . 1 11 11 THR C C 13 171.5356075 . . . . . . . . 11 THR C . 52530 1 48 . 1 . 1 11 11 THR CA C 13 59.40619904 0.05949449283 . . . . . . . 11 THR CA . 52530 1 49 . 1 . 1 11 11 THR CB C 13 66.74754906 0.04327205987 . . . . . . . 11 THR CB . 52530 1 50 . 1 . 1 11 11 THR N N 15 114.2032294 0 . . . . . . . 11 THR N . 52530 1 51 . 1 . 1 12 12 ALA H H 1 8.070225119 0.001461985604 . . . . . . . 12 ALA HN . 52530 1 52 . 1 . 1 12 12 ALA C C 13 174.7057243 . . . . . . . . 12 ALA C . 52530 1 53 . 1 . 1 12 12 ALA CA C 13 49.52233946 0.02759002481 . . . . . . . 12 ALA CA . 52530 1 54 . 1 . 1 12 12 ALA CB C 13 16.33483067 0.0008817450463 . . . . . . . 12 ALA CB . 52530 1 55 . 1 . 1 12 12 ALA N N 15 126.3437181 0.0000019 . . . . . . . 12 ALA N . 52530 1 56 . 1 . 1 13 13 THR H H 1 8.012581777 0.001730955702 . . . . . . . 13 THR HN . 52530 1 57 . 1 . 1 13 13 THR CA C 13 57.00965892 . . . . . . . . 13 THR CA . 52530 1 58 . 1 . 1 13 13 THR CB C 13 66.83177136 . . . . . . . . 13 THR CB . 52530 1 59 . 1 . 1 13 13 THR N N 15 116.66354 0.000002336 . . . . . . . 13 THR N . 52530 1 60 . 1 . 1 14 14 PRO C C 13 172.2383995 0.9920860287 . . . . . . . 14 PRO C . 52530 1 61 . 1 . 1 14 14 PRO CA C 13 60.23640961 0.0620426382 . . . . . . . 14 PRO CA . 52530 1 62 . 1 . 1 14 14 PRO CB C 13 29.22468029 0.03114972263 . . . . . . . 14 PRO CB . 52530 1 63 . 1 . 1 15 15 CYS H H 1 8.357755815 0.001780095322 . . . . . . . 15 CYS HN . 52530 1 64 . 1 . 1 15 15 CYS CA C 13 54.03409667 0.1031041732 . . . . . . . 15 CYS CA . 52530 1 65 . 1 . 1 15 15 CYS CB C 13 37.82729644 0.2962222784 . . . . . . . 15 CYS CB . 52530 1 66 . 1 . 1 15 15 CYS N N 15 121.5432965 0 . . . . . . . 15 CYS N . 52530 1 67 . 1 . 1 16 16 VAL H H 1 8.351201049 0.001085450928 . . . . . . . 16 VAL HN . 52530 1 68 . 1 . 1 16 16 VAL C C 13 173.2808611 . . . . . . . . 16 VAL C . 52530 1 69 . 1 . 1 16 16 VAL CA C 13 58.94310172 0.08697004593 . . . . . . . 16 VAL CA . 52530 1 70 . 1 . 1 16 16 VAL CB C 13 31.41579057 0.07460183357 . . . . . . . 16 VAL CB . 52530 1 71 . 1 . 1 16 16 VAL N N 15 126.5780636 0.0000013 . . . . . . . 16 VAL N . 52530 1 72 . 1 . 1 17 17 GLY H H 1 8.502011998 0.001336117431 . . . . . . . 17 GLY HN . 52530 1 73 . 1 . 1 17 17 GLY C C 13 172.4035942 . . . . . . . . 17 GLY C . 52530 1 74 . 1 . 1 17 17 GLY CA C 13 42.05950982 0.03332350403 . . . . . . . 17 GLY CA . 52530 1 75 . 1 . 1 17 17 GLY N N 15 114.6462817 0.0000013 . . . . . . . 17 GLY N . 52530 1 76 . 1 . 1 18 18 ASP H H 1 8.370141497 0.001666560991 . . . . . . . 18 ASP HN . 52530 1 77 . 1 . 1 18 18 ASP C C 13 174.4741218 . . . . . . . . 18 ASP C . 52530 1 78 . 1 . 1 18 18 ASP CA C 13 52.92175306 . . . . . . . . 18 ASP CA . 52530 1 79 . 1 . 1 18 18 ASP CB C 13 37.72002378 0.03592411356 . . . . . . . 18 ASP CB . 52530 1 80 . 1 . 1 18 18 ASP N N 15 120.1139043 0.0000013 . . . . . . . 18 ASP N . 52530 1 81 . 1 . 1 19 19 LYS H H 1 8.055450499 0.001867212924 . . . . . . . 19 LYS HN . 52530 1 82 . 1 . 1 19 19 LYS C C 13 174.0810146 . . . . . . . . 19 LYS C . 52530 1 83 . 1 . 1 19 19 LYS CA C 13 53.34051447 0.1515533309 . . . . . . . 19 LYS CA . 52530 1 84 . 1 . 1 19 19 LYS CB C 13 28.76288663 0.005182269504 . . . . . . . 19 LYS CB . 52530 1 85 . 1 . 1 19 19 LYS N N 15 118.0865994 0 . . . . . . . 19 LYS N . 52530 1 86 . 1 . 1 20 20 CYS H H 1 7.410675063 0.001481478301 . . . . . . . 20 CYS HN . 52530 1 87 . 1 . 1 20 20 CYS C C 13 171.0043925 . . . . . . . . 20 CYS C . 52530 1 88 . 1 . 1 20 20 CYS CA C 13 52.07823408 0.02364640985 . . . . . . . 20 CYS CA . 52530 1 89 . 1 . 1 20 20 CYS CB C 13 37.63064745 . . . . . . . . 20 CYS CB . 52530 1 90 . 1 . 1 20 20 CYS N N 15 118.3056102 0.0000013 . . . . . . . 20 CYS N . 52530 1 91 . 1 . 1 21 21 VAL H H 1 7.989779657 0.002012875815 . . . . . . . 21 VAL HN . 52530 1 92 . 1 . 1 21 21 VAL C C 13 173.2285356 . . . . . . . . 21 VAL C . 52530 1 93 . 1 . 1 21 21 VAL CA C 13 57.53893833 2.940365232 . . . . . . . 21 VAL CA . 52530 1 94 . 1 . 1 21 21 VAL CB C 13 29.64291 . . . . . . . . 21 VAL CB . 52530 1 95 . 1 . 1 21 21 VAL N N 15 121.8738374 0.0000019 . . . . . . . 21 VAL N . 52530 1 96 . 1 . 1 22 22 LYS H H 1 8.329501394 0.001904131269 . . . . . . . 22 LYS HN . 52530 1 97 . 1 . 1 22 22 LYS C C 13 173.8865767 . . . . . . . . 22 LYS C . 52530 1 98 . 1 . 1 22 22 LYS CA C 13 58.00489507 2.393546158 . . . . . . . 22 LYS CA . 52530 1 99 . 1 . 1 22 22 LYS CB C 13 29.95927164 0.1423202106 . . . . . . . 22 LYS CB . 52530 1 100 . 1 . 1 22 22 LYS N N 15 126.0612444 0 . . . . . . . 22 LYS N . 52530 1 101 . 1 . 1 23 23 THR H H 1 7.977129211 0.001573302695 . . . . . . . 23 THR HN . 52530 1 102 . 1 . 1 23 23 THR C C 13 171.5031114 . . . . . . . . 23 THR C . 52530 1 103 . 1 . 1 23 23 THR CA C 13 53.37401294 . . . . . . . . 23 THR CA . 52530 1 104 . 1 . 1 23 23 THR CB C 13 67.01561429 0.05056654805 . . . . . . . 23 THR CB . 52530 1 105 . 1 . 1 23 23 THR N N 15 116.1252151 0.0000019 . . . . . . . 23 THR N . 52530 1 106 . 1 . 1 24 24 LYS H H 1 8.21573176 0.0003324423508 . . . . . . . 24 LYS HN . 52530 1 107 . 1 . 1 24 24 LYS C C 13 173.6053999 . . . . . . . . 24 LYS C . 52530 1 108 . 1 . 1 24 24 LYS CA C 13 53.56110988 0.0587980663 . . . . . . . 24 LYS CA . 52530 1 109 . 1 . 1 24 24 LYS CB C 13 30.06556064 0.03966771727 . . . . . . . 24 LYS CB . 52530 1 110 . 1 . 1 24 24 LYS N N 15 123.9967856 0.0000033 . . . . . . . 24 LYS N . 52530 1 111 . 1 . 1 25 25 ALA H H 1 8.17860625 0.0005894047002 . . . . . . . 25 ALA HN . 52530 1 112 . 1 . 1 25 25 ALA C C 13 174.9319917 . . . . . . . . 25 ALA C . 52530 1 113 . 1 . 1 25 25 ALA CA C 13 49.85359672 . . . . . . . . 25 ALA CA . 52530 1 114 . 1 . 1 25 25 ALA CB C 13 16.17764108 . . . . . . . . 25 ALA CB . 52530 1 115 . 1 . 1 25 25 ALA N N 15 125.7818761 0.000002336 . . . . . . . 25 ALA N . 52530 1 116 . 1 . 1 26 26 ALA H H 1 8.10178121 0.001425534711 . . . . . . . 26 ALA HN . 52530 1 117 . 1 . 1 26 26 ALA C C 13 175.0604662 . . . . . . . . 26 ALA C . 52530 1 118 . 1 . 1 26 26 ALA CA C 13 49.68479165 0.03440130639 . . . . . . . 26 ALA CA . 52530 1 119 . 1 . 1 26 26 ALA CB C 13 16.19256716 0.02146024257 . . . . . . . 26 ALA CB . 52530 1 120 . 1 . 1 26 26 ALA N N 15 123.1666827 0.0000013 . . . . . . . 26 ALA N . 52530 1 121 . 1 . 1 27 27 GLU H H 1 8.158597631 0.0008381314029 . . . . . . . 27 GLU HN . 52530 1 122 . 1 . 1 27 27 GLU C C 13 174.1085419 . . . . . . . . 27 GLU C . 52530 1 123 . 1 . 1 27 27 GLU CA C 13 53.77554764 0.04489006076 . . . . . . . 27 GLU CA . 52530 1 124 . 1 . 1 27 27 GLU CB C 13 27.2161589 0.04713744901 . . . . . . . 27 GLU CB . 52530 1 125 . 1 . 1 27 27 GLU N N 15 119.8573955 0 . . . . . . . 27 GLU N . 52530 1 126 . 1 . 1 28 28 GLY H H 1 8.245306566 0.000787885507 . . . . . . . 28 GLY HN . 52530 1 127 . 1 . 1 28 28 GLY C C 13 171.9360174 . . . . . . . . 28 GLY C . 52530 1 128 . 1 . 1 28 28 GLY CA C 13 42.53283233 0.0144340555 . . . . . . . 28 GLY CA . 52530 1 129 . 1 . 1 28 28 GLY N N 15 109.9502669 0.0000019 . . . . . . . 28 GLY N . 52530 1 130 . 1 . 1 29 29 OXA HN H 1 7.989427682 0.001996101722 . . . . . . . 29 OXA HN . 52530 1 131 . 1 . 1 29 29 OXA C2 C 13 172.2687423 . . . . . . . . 29 OXA C2 . 52530 1 132 . 1 . 1 29 29 OXA CA C 13 59.69387695 . . . . . . . . 29 OXA CA . 52530 1 133 . 1 . 1 29 29 OXA CB C 13 31.09562191 . . . . . . . . 29 OXA CB . 52530 1 134 . 1 . 1 29 29 OXA N N 15 121.6269122 0.0000013 . . . . . . . 29 OXA N . 52530 1 135 . 1 . 1 30 30 OXA C4 C 13 122.0 . . . . . . . . 30 OXA C4 . 52530 1 136 . 1 . 1 30 30 OXA C5 C 13 179.5330196 . . . . . . . . 30 OXA C5 . 52530 1 137 . 1 . 1 30 30 OXA C6 C 13 165.3 . . . . . . . . 30 OXA C6 . 52530 1 138 . 1 . 1 31 31 GLY H H 1 9.154838853 0.00331567601 . . . . . . . 31 GLY HN . 52530 1 139 . 1 . 1 31 31 GLY C C 13 172.229516 . . . . . . . . 31 GLY C . 52530 1 140 . 1 . 1 31 31 GLY CA C 13 42.02403266 0.01810856889 . . . . . . . 31 GLY CA . 52530 1 141 . 1 . 1 31 31 GLY N N 15 122.1270379 0 . . . . . . . 31 GLY N . 52530 1 142 . 1 . 1 32 32 GLU H H 1 8.463947092 0.001250228394 . . . . . . . 32 GLU HN . 52530 1 143 . 1 . 1 32 32 GLU C C 13 174.4963474 . . . . . . . . 32 GLU C . 52530 1 144 . 1 . 1 32 32 GLU CA C 13 54.08137782 0.03821387995 . . . . . . . 32 GLU CA . 52530 1 145 . 1 . 1 32 32 GLU CB C 13 27.05175459 0.0400807549 . . . . . . . 32 GLU CB . 52530 1 146 . 1 . 1 32 32 GLU N N 15 120.6461996 0.000002336 . . . . . . . 32 GLU N . 52530 1 147 . 1 . 1 33 33 GLY H H 1 8.537893318 0.001716284443 . . . . . . . 33 GLY HN . 52530 1 148 . 1 . 1 33 33 GLY C C 13 170.7676143 . . . . . . . . 33 GLY C . 52530 1 149 . 1 . 1 33 33 GLY CA C 13 42.50054973 . . . . . . . . 33 GLY CA . 52530 1 150 . 1 . 1 33 33 GLY N N 15 110.1570536 0 . . . . . . . 33 GLY N . 52530 1 151 . 1 . 1 34 34 OXA CA C 13 43.94208578 2.034810576 . . . . . . . 34 OXA CA . 52530 1 152 . 1 . 1 34 34 OXA CB C 13 31.07567492 . . . . . . . . 34 OXA CB . 52530 1 153 . 1 . 1 34 34 OXA N N 15 122.3566789 0 . . . . . . . 34 OXA N . 52530 1 154 . 1 . 1 34 34 OXA HN H 1 8.134242448 0.001349869352 . . . . . . . 34 OCA HN . 52530 1 155 . 1 . 1 35 35 OXA C4 C 13 122.0 . . . . . . . . 35 OXA C4 . 52530 1 156 . 1 . 1 35 35 OXA C5 C 13 179.5330196 . . . . . . . . 35 OXA C5 . 52530 1 157 . 1 . 1 35 35 OXA C6 C 13 165.0 . . . . . . . . 35 OXA C6 . 52530 1 158 . 1 . 1 36 36 GLY H H 1 9.143716379 0.0001889369463 . . . . . . . 36 GLY HN . 52530 1 159 . 1 . 1 36 36 GLY C C 13 172.5742532 . . . . . . . . 36 GLY C . 52530 1 160 . 1 . 1 36 36 GLY CA C 13 42.16847457 0.1503842828 . . . . . . . 36 GLY CA . 52530 1 161 . 1 . 1 36 36 GLY N N 15 121.9959355 0 . . . . . . . 36 GLY N . 52530 1 162 . 1 . 1 37 37 ALA H H 1 8.449778734 0.001309245947 . . . . . . . 37 ALA HN . 52530 1 163 . 1 . 1 37 37 ALA C C 13 175.6970318 . . . . . . . . 37 ALA C . 52530 1 164 . 1 . 1 37 37 ALA CA C 13 50.90135558 0.08427365035 . . . . . . . 37 ALA CA . 52530 1 165 . 1 . 1 37 37 ALA CB C 13 15.93744531 0.02750936942 . . . . . . . 37 ALA CB . 52530 1 166 . 1 . 1 37 37 ALA N N 15 124.1502291 0.0000013 . . . . . . . 37 ALA N . 52530 1 167 . 1 . 1 38 38 ASP H H 1 8.279665245 0.001428928194 . . . . . . . 38 ASP HN . 52530 1 168 . 1 . 1 38 38 ASP C C 13 174.0493347 . . . . . . . . 38 ASP C . 52530 1 169 . 1 . 1 38 38 ASP CA C 13 51.8228897 0.04088765267 . . . . . . . 38 ASP CA . 52530 1 170 . 1 . 1 38 38 ASP CB C 13 37.66044529 0.02112181417 . . . . . . . 38 ASP CB . 52530 1 171 . 1 . 1 38 38 ASP N N 15 117.1687384 0.0000013 . . . . . . . 38 ASP N . 52530 1 172 . 1 . 1 39 39 LYS H H 1 7.607779022 0.0008377291242 . . . . . . . 39 LYS HN . 52530 1 173 . 1 . 1 39 39 LYS C C 13 174.239416 . . . . . . . . 39 LYS C . 52530 1 174 . 1 . 1 39 39 LYS CA C 13 54.24788126 0.03030585331 . . . . . . . 39 LYS CA . 52530 1 175 . 1 . 1 39 39 LYS CB C 13 29.51825804 0.04285190568 . . . . . . . 39 LYS CB . 52530 1 176 . 1 . 1 39 39 LYS N N 15 121.388458 0.0000019 . . . . . . . 39 LYS N . 52530 1 177 . 1 . 1 40 40 ALA H H 1 7.961041806 0.001444727883 . . . . . . . 40 ALA HN . 52530 1 178 . 1 . 1 40 40 ALA C C 13 175.6578358 . . . . . . . . 40 ALA C . 52530 1 179 . 1 . 1 40 40 ALA CA C 13 50.31981312 0.008319115835 . . . . . . . 40 ALA CA . 52530 1 180 . 1 . 1 40 40 ALA CB C 13 15.84499157 0.0134497392 . . . . . . . 40 ALA CB . 52530 1 181 . 1 . 1 40 40 ALA N N 15 123.0786459 0 . . . . . . . 40 ALA N . 52530 1 182 . 1 . 1 41 41 HIS H H 1 7.866675489 0.001254528812 . . . . . . . 41 HIS HN . 52530 1 183 . 1 . 1 41 41 HIS C C 13 174.3066302 . . . . . . . . 41 HIS C . 52530 1 184 . 1 . 1 41 41 HIS CA C 13 53.86268839 0.04001130374 . . . . . . . 41 HIS CA . 52530 1 185 . 1 . 1 41 41 HIS CB C 13 29.78686996 0.03911239214 . . . . . . . 41 HIS CB . 52530 1 186 . 1 . 1 41 41 HIS N N 15 119.3459921 0.000002336 . . . . . . . 41 HIS N . 52530 1 187 . 1 . 1 42 42 SER H H 1 7.94076839 0.001134093421 . . . . . . . 42 SER HN . 52530 1 188 . 1 . 1 42 42 SER C C 13 172.0622027 . . . . . . . . 42 SER C . 52530 1 189 . 1 . 1 42 42 SER CA C 13 55.82806241 0.05126053235 . . . . . . . 42 SER CA . 52530 1 190 . 1 . 1 42 42 SER CB C 13 60.70537455 0.03035803092 . . . . . . . 42 SER CB . 52530 1 191 . 1 . 1 42 42 SER N N 15 115.9365183 0.000002336 . . . . . . . 42 SER N . 52530 1 192 . 1 . 1 43 43 LEU H H 1 7.997439848 0.001557482854 . . . . . . . 43 LEU HN . 52530 1 193 . 1 . 1 43 43 LEU C C 13 174.7554628 . . . . . . . . 43 LEU C . 52530 1 194 . 1 . 1 43 43 LEU CA C 13 52.46339832 0.03915959402 . . . . . . . 43 LEU CA . 52530 1 195 . 1 . 1 43 43 LEU CB C 13 39.14283558 0.03222360899 . . . . . . . 43 LEU CB . 52530 1 196 . 1 . 1 43 43 LEU N N 15 123.4610667 0.0000013 . . . . . . . 43 LEU N . 52530 1 197 . 1 . 1 44 44 GLU H H 1 7.942291979 0.001277582655 . . . . . . . 44 GLU HN . 52530 1 198 . 1 . 1 44 44 GLU C C 13 173.5063239 . . . . . . . . 44 GLU C . 52530 1 199 . 1 . 1 44 44 GLU CA C 13 53.88457805 0.001399534849 . . . . . . . 44 GLU CA . 52530 1 200 . 1 . 1 44 44 GLU CB C 13 27.29330937 0.001686369076 . . . . . . . 44 GLU CB . 52530 1 201 . 1 . 1 44 44 GLU N N 15 120.2969072 0.000002697 . . . . . . . 44 GLU N . 52530 1 202 . 1 . 1 45 45 HIS H H 1 8.023338653 0.002322293801 . . . . . . . 45 HIS HN . 52530 1 203 . 1 . 1 45 45 HIS C C 13 172.1621226 . . . . . . . . 45 HIS C . 52530 1 204 . 1 . 1 45 45 HIS CA C 13 53.12764716 0.002798396124 . . . . . . . 45 HIS CA . 52530 1 205 . 1 . 1 45 45 HIS CB C 13 27.7448543 0.008778948338 . . . . . . . 45 HIS CB . 52530 1 206 . 1 . 1 45 45 HIS N N 15 119.2919559 0.0000013 . . . . . . . 45 HIS N . 52530 1 207 . 1 . 1 46 46 HIS H H 1 8.009187727 0.002533952727 . . . . . . . 46 HIS HN . 52530 1 208 . 1 . 1 46 46 HIS C C 13 172.3595496 . . . . . . . . 46 HIS C . 52530 1 209 . 1 . 1 46 46 HIS CA C 13 53.59221144 . . . . . . . . 46 HIS CA . 52530 1 210 . 1 . 1 46 46 HIS CB C 13 27.13328134 . . . . . . . . 46 HIS CB . 52530 1 211 . 1 . 1 46 46 HIS N N 15 119.9172172 0.0000013 . . . . . . . 46 HIS N . 52530 1 212 . 1 . 1 47 47 HIS H H 1 8.337906901 0.0009978418121 . . . . . . . 47 HIS HN . 52530 1 213 . 1 . 1 47 47 HIS C C 13 171.1080971 . . . . . . . . 47 HIS C . 52530 1 214 . 1 . 1 47 47 HIS CA C 13 49.30459602 5.292635838 . . . . . . . 47 HIS CA . 52530 1 215 . 1 . 1 47 47 HIS CB C 13 37.89207606 . . . . . . . . 47 HIS CB . 52530 1 216 . 1 . 1 47 47 HIS N N 15 119.4143915 0 . . . . . . . 47 HIS N . 52530 1 217 . 1 . 1 48 48 HIS H H 1 7.93046028 0.003708997399 . . . . . . . 48 HIS HN . 52530 1 218 . 1 . 1 48 48 HIS C C 13 174.609889 . . . . . . . . 48 HIS C . 52530 1 219 . 1 . 1 48 48 HIS CA C 13 54.36598113 . . . . . . . . 48 HIS CA . 52530 1 220 . 1 . 1 48 48 HIS CB C 13 27.36600331 . . . . . . . . 48 HIS CB . 52530 1 221 . 1 . 1 48 48 HIS N N 15 125.2786614 0.0000013 . . . . . . . 48 HIS N . 52530 1 222 . 1 . 1 49 49 HIS H H 1 8.128809621 0.00160536183 . . . . . . . 49 HIS HN . 52530 1 223 . 1 . 1 49 49 HIS C C 13 174.1736457 . . . . . . . . 49 HIS C . 52530 1 224 . 1 . 1 49 49 HIS CA C 13 53.15488748 0.04905260424 . . . . . . . 49 HIS CA . 52530 1 225 . 1 . 1 49 49 HIS CB C 13 28.75024558 0.03879578449 . . . . . . . 49 HIS CB . 52530 1 226 . 1 . 1 49 49 HIS N N 15 118.0929584 0 . . . . . . . 49 HIS N . 52530 1 227 . 1 . 1 50 50 HIS H H 1 7.327346281 0.001174540159 . . . . . . . 50 HIS HN . 52530 1 228 . 1 . 1 50 50 HIS CA C 13 52.14617148 . . . . . . . . 50 HIS CA . 52530 1 229 . 1 . 1 50 50 HIS CB C 13 37.55633365 0.0246302261 . . . . . . . 50 HIS CB . 52530 1 230 . 1 . 1 50 50 HIS N N 15 118.2364382 0.0000013 . . . . . . . 50 HIS N . 52530 1 stop_ save_