data_30238 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30238 _Entry.Title ; Solution structure of chemically synthesized antilisterial Pediocin PA-1 analog. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-23 _Entry.Accession_date 2017-01-23 _Entry.Last_release_date 2017-03-15 _Entry.Original_release_date 2017-03-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 F. Bedard F. . . . 30238 2 R. Hammami R. . . . 30238 3 S. Zirah S. . . . 30238 4 S. Rebuffat S. . . . 30238 5 I. Fliss I. . . . 30238 6 E. Biron E. . . . 30238 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30238 Antilisterial . 30238 Bacteriocin . 30238 'Chemical synthesis' . 30238 'Pediocin PA-1' . 30238 'Pediococcus acidilactici UL5' . 30238 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30238 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 222 30238 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 . . 2018-06-21 . original BMRB . 30238 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5UKZ 'BMRB Entry Tracking System' 30238 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30238 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Total Synthesis, Antimicrobial Activity and Conformational Analy-sis of the Class IIa Bacteriocin Pediocin PA-1. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Bedard F. . . . 30238 1 2 R. Hammami R. . . . 30238 1 3 S. Zirah S. . . . 30238 1 4 S. Rebuffat S. . . . 30238 1 5 I. Fliss I. . . . 30238 1 6 E. Biron E. . . . 30238 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30238 _Assembly.ID 1 _Assembly.Name 'Bacteriocin pediocin PA-1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30238 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30238 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KYYGNGVTCGKHSCSVDWGK ATTCIINNGALAWATGGHQG NHKC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 19-62' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4617.172 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Pediocin PA-1 M31L' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Pediocin ACH' na 30238 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 . LYS . 30238 1 2 . TYR . 30238 1 3 . TYR . 30238 1 4 . GLY . 30238 1 5 . ASN . 30238 1 6 . GLY . 30238 1 7 . VAL . 30238 1 8 . THR . 30238 1 9 . CYS . 30238 1 10 . GLY . 30238 1 11 . LYS . 30238 1 12 . HIS . 30238 1 13 . SER . 30238 1 14 . CYS . 30238 1 15 . SER . 30238 1 16 . VAL . 30238 1 17 . ASP . 30238 1 18 . TRP . 30238 1 19 . GLY . 30238 1 20 . LYS . 30238 1 21 . ALA . 30238 1 22 . THR . 30238 1 23 . THR . 30238 1 24 . CYS . 30238 1 25 . ILE . 30238 1 26 . ILE . 30238 1 27 . ASN . 30238 1 28 . ASN . 30238 1 29 . GLY . 30238 1 30 . ALA . 30238 1 31 . LEU . 30238 1 32 . ALA . 30238 1 33 . TRP . 30238 1 34 . ALA . 30238 1 35 . THR . 30238 1 36 . GLY . 30238 1 37 . GLY . 30238 1 38 . HIS . 30238 1 39 . GLN . 30238 1 40 . GLY . 30238 1 41 . ASN . 30238 1 42 . HIS . 30238 1 43 . LYS . 30238 1 44 . CYS . 30238 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 . LYS 1 1 30238 1 . TYR 2 2 30238 1 . TYR 3 3 30238 1 . GLY 4 4 30238 1 . ASN 5 5 30238 1 . GLY 6 6 30238 1 . VAL 7 7 30238 1 . THR 8 8 30238 1 . CYS 9 9 30238 1 . GLY 10 10 30238 1 . LYS 11 11 30238 1 . HIS 12 12 30238 1 . SER 13 13 30238 1 . CYS 14 14 30238 1 . SER 15 15 30238 1 . VAL 16 16 30238 1 . ASP 17 17 30238 1 . TRP 18 18 30238 1 . GLY 19 19 30238 1 . LYS 20 20 30238 1 . ALA 21 21 30238 1 . THR 22 22 30238 1 . THR 23 23 30238 1 . CYS 24 24 30238 1 . ILE 25 25 30238 1 . ILE 26 26 30238 1 . ASN 27 27 30238 1 . ASN 28 28 30238 1 . GLY 29 29 30238 1 . ALA 30 30 30238 1 . LEU 31 31 30238 1 . ALA 32 32 30238 1 . TRP 33 33 30238 1 . ALA 34 34 30238 1 . THR 35 35 30238 1 . GLY 36 36 30238 1 . GLY 37 37 30238 1 . HIS 38 38 30238 1 . GLN 39 39 30238 1 . GLY 40 40 30238 1 . ASN 41 41 30238 1 . HIS 42 42 30238 1 . LYS 43 43 30238 1 . CYS 44 44 30238 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30238 _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 . 1254 organism . 'Pediococcus acidilactici' 'Pediococcus acidilactici' . . Bacteria . Pediococcus acidilactici . . . . . . . . . . . . . 30238 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30238 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Pediocin PA-1 producer' 30238 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30238 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '3.33 mg/mL NA- Pediocin PA-1 M31L, trifluoroethanol/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 'Pediocin PA-1 M31L' 'natural abundance' . . 1 $entity_1 . . 3.33 . . mg/mL .01 . . . 30238 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 30238 _Sample_condition_list.ID 1 _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 2.8 0.2 pH 30238 1 pressure 1 . atm 30238 1 temperature 313 0.1 K 30238 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30238 _Software.ID 1 _Software.Type . _Software.Name CS-Rosetta _Software.Version 3.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 30238 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30238 1 'structure calculation' 30238 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30238 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30238 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30238 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 30238 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cyroprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30238 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 30238 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30238 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30238 1 2 '2D NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30238 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 30238 _Chem_shift_reference.ID 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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30238 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 30238 _Assigned_chem_shift_list.ID 1 _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 TOCSY' . . . 30238 1 2 '2D NOESY' . . . 30238 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 TYR H H 1 8.408 . . . . . . . A 2 TYR H . 30238 1 2 . 1 1 2 2 TYR HA H 1 4.679 . . . . . . . A 2 TYR HA . 30238 1 3 . 1 1 2 2 TYR HB2 H 1 2.947 . . . . . . . A 2 TYR HB2 . 30238 1 4 . 1 1 2 2 TYR HB3 H 1 2.947 . . . . . . . A 2 TYR HB3 . 30238 1 5 . 1 1 2 2 TYR HD1 H 1 7.112 . . . . . . . A 2 TYR HD1 . 30238 1 6 . 1 1 2 2 TYR HD2 H 1 7.112 . . . . . . . A 2 TYR HD2 . 30238 1 7 . 1 1 2 2 TYR HE1 H 1 6.795 . . . . . . . A 2 TYR HE1 . 30238 1 8 . 1 1 2 2 TYR HE2 H 1 6.795 . . . . . . . A 2 TYR HE2 . 30238 1 9 . 1 1 3 3 TYR H H 1 8.030 . . . . . . . A 3 TYR H . 30238 1 10 . 1 1 3 3 TYR HA H 1 4.525 . . . . . . . A 3 TYR HA . 30238 1 11 . 1 1 3 3 TYR HB2 H 1 3.048 . . . . . . . A 3 TYR HB2 . 30238 1 12 . 1 1 3 3 TYR HB3 H 1 2.777 . . . . . . . A 3 TYR HB3 . 30238 1 13 . 1 1 3 3 TYR HD1 H 1 7.067 . . . . . . . A 3 TYR HD1 . 30238 1 14 . 1 1 3 3 TYR HD2 H 1 7.067 . . . . . . . A 3 TYR HD2 . 30238 1 15 . 1 1 3 3 TYR HE1 H 1 6.787 . . . . . . . A 3 TYR HE1 . 30238 1 16 . 1 1 3 3 TYR HE2 H 1 6.787 . . . . . . . A 3 TYR HE2 . 30238 1 17 . 1 1 4 4 GLY H H 1 7.003 . . . . . . . A 4 GLY H . 30238 1 18 . 1 1 4 4 GLY HA2 H 1 3.978 . . . . . . . A 4 GLY HA2 . 30238 1 19 . 1 1 4 4 GLY HA3 H 1 3.765 . . . . . . . A 4 GLY HA3 . 30238 1 20 . 1 1 5 5 ASN H H 1 8.089 . . . . . . . A 5 ASN H . 30238 1 21 . 1 1 5 5 ASN HA H 1 4.683 . . . . . . . A 5 ASN HA . 30238 1 22 . 1 1 5 5 ASN HB2 H 1 2.834 . . . . . . . A 5 ASN HB2 . 30238 1 23 . 1 1 5 5 ASN HB3 H 1 2.834 . . . . . . . A 5 ASN HB3 . 30238 1 24 . 1 1 5 5 ASN HD21 H 1 7.320 . . . . . . . A 5 ASN HD21 . 30238 1 25 . 1 1 5 5 ASN HD22 H 1 6.585 . . . . . . . A 5 ASN HD22 . 30238 1 26 . 1 1 6 6 GLY H H 1 8.281 . . . . . . . A 6 GLY H . 30238 1 27 . 1 1 6 6 GLY HA2 H 1 4.034 . . . . . . . A 6 GLY HA2 . 30238 1 28 . 1 1 6 6 GLY HA3 H 1 3.894 . . . . . . . A 6 GLY HA3 . 30238 1 29 . 1 1 7 7 VAL H H 1 7.797 . . . . . . . A 7 VAL H . 30238 1 30 . 1 1 7 7 VAL HA H 1 4.272 . . . . . . . A 7 VAL HA . 30238 1 31 . 1 1 7 7 VAL HB H 1 2.100 . . . . . . . A 7 VAL HB . 30238 1 32 . 1 1 7 7 VAL HG11 H 1 0.908 . . . . . . . A 7 VAL HG11 . 30238 1 33 . 1 1 7 7 VAL HG12 H 1 0.908 . . . . . . . A 7 VAL HG12 . 30238 1 34 . 1 1 7 7 VAL HG13 H 1 0.908 . . . . . . . A 7 VAL HG13 . 30238 1 35 . 1 1 7 7 VAL HG21 H 1 0.908 . . . . . . . A 7 VAL HG21 . 30238 1 36 . 1 1 7 7 VAL HG22 H 1 0.908 . . . . . . . A 7 VAL HG22 . 30238 1 37 . 1 1 7 7 VAL HG23 H 1 0.908 . . . . . . . A 7 VAL HG23 . 30238 1 38 . 1 1 8 8 THR H H 1 8.173 . . . . . . . A 8 THR H . 30238 1 39 . 1 1 8 8 THR HA H 1 4.594 . . . . . . . A 8 THR HA . 30238 1 40 . 1 1 8 8 THR HB H 1 4.179 . . . . . . . A 8 THR HB . 30238 1 41 . 1 1 8 8 THR HG21 H 1 1.187 . . . . . . . A 8 THR HG21 . 30238 1 42 . 1 1 8 8 THR HG22 H 1 1.187 . . . . . . . A 8 THR HG22 . 30238 1 43 . 1 1 8 8 THR HG23 H 1 1.187 . . . . . . . A 8 THR HG23 . 30238 1 44 . 1 1 9 9 CYS H H 1 8.387 . . . . . . . A 9 CYS H . 30238 1 45 . 1 1 9 9 CYS HA H 1 4.989 . . . . . . . A 9 CYS HA . 30238 1 46 . 1 1 9 9 CYS HB2 H 1 3.156 . . . . . . . A 9 CYS HB2 . 30238 1 47 . 1 1 9 9 CYS HB3 H 1 2.975 . . . . . . . A 9 CYS HB3 . 30238 1 48 . 1 1 10 10 GLY H H 1 8.323 . . . . . . . A 10 GLY H . 30238 1 49 . 1 1 10 10 GLY HA2 H 1 4.040 . . . . . . . A 10 GLY HA2 . 30238 1 50 . 1 1 10 10 GLY HA3 H 1 3.917 . . . . . . . A 10 GLY HA3 . 30238 1 51 . 1 1 11 11 LYS H H 1 8.265 . . . . . . . A 11 LYS H . 30238 1 52 . 1 1 11 11 LYS HA H 1 4.165 . . . . . . . A 11 LYS HA . 30238 1 53 . 1 1 11 11 LYS HB2 H 1 1.792 . . . . . . . A 11 LYS HB2 . 30238 1 54 . 1 1 11 11 LYS HB3 H 1 1.792 . . . . . . . A 11 LYS HB3 . 30238 1 55 . 1 1 11 11 LYS HG2 H 1 1.397 . . . . . . . A 11 LYS HG2 . 30238 1 56 . 1 1 11 11 LYS HG3 H 1 1.397 . . . . . . . A 11 LYS HG3 . 30238 1 57 . 1 1 11 11 LYS HD2 H 1 1.690 . . . . . . . A 11 LYS HD2 . 30238 1 58 . 1 1 11 11 LYS HD3 H 1 1.690 . . . . . . . A 11 LYS HD3 . 30238 1 59 . 1 1 11 11 LYS HE2 H 1 2.983 . . . . . . . A 11 LYS HE2 . 30238 1 60 . 1 1 11 11 LYS HE3 H 1 2.983 . . . . . . . A 11 LYS HE3 . 30238 1 61 . 1 1 12 12 HIS H H 1 8.184 . . . . . . . A 12 HIS H . 30238 1 62 . 1 1 12 12 HIS HA H 1 4.612 . . . . . . . A 12 HIS HA . 30238 1 63 . 1 1 12 12 HIS HB2 H 1 3.360 . . . . . . . A 12 HIS HB2 . 30238 1 64 . 1 1 12 12 HIS HB3 H 1 3.221 . . . . . . . A 12 HIS HB3 . 30238 1 65 . 1 1 12 12 HIS HD2 H 1 7.294 . . . . . . . A 12 HIS HD2 . 30238 1 66 . 1 1 12 12 HIS HE1 H 1 8.500 . . . . . . . A 12 HIS HE1 . 30238 1 67 . 1 1 13 13 SER H H 1 7.913 . . . . . . . A 13 SER H . 30238 1 68 . 1 1 13 13 SER HA H 1 4.544 . . . . . . . A 13 SER HA . 30238 1 69 . 1 1 13 13 SER HB2 H 1 3.967 . . . . . . . A 13 SER HB2 . 30238 1 70 . 1 1 13 13 SER HB3 H 1 3.967 . . . . . . . A 13 SER HB3 . 30238 1 71 . 1 1 14 14 CYS H H 1 8.488 . . . . . . . A 14 CYS H . 30238 1 72 . 1 1 14 14 CYS HA H 1 5.029 . . . . . . . A 14 CYS HA . 30238 1 73 . 1 1 14 14 CYS HB2 H 1 3.118 . . . . . . . A 14 CYS HB2 . 30238 1 74 . 1 1 14 14 CYS HB3 H 1 2.965 . . . . . . . A 14 CYS HB3 . 30238 1 75 . 1 1 15 15 SER H H 1 8.423 . . . . . . . A 15 SER H . 30238 1 76 . 1 1 15 15 SER HA H 1 4.501 . . . . . . . A 15 SER HA . 30238 1 77 . 1 1 15 15 SER HB2 H 1 3.857 . . . . . . . A 15 SER HB2 . 30238 1 78 . 1 1 15 15 SER HB3 H 1 3.857 . . . . . . . A 15 SER HB3 . 30238 1 79 . 1 1 16 16 VAL H H 1 8.085 . . . . . . . A 16 VAL H . 30238 1 80 . 1 1 16 16 VAL HB H 1 1.921 . . . . . . . A 16 VAL HB . 30238 1 81 . 1 1 16 16 VAL HG11 H 1 0.907 . . . . . . . A 16 VAL HG11 . 30238 1 82 . 1 1 16 16 VAL HG12 H 1 0.907 . . . . . . . A 16 VAL HG12 . 30238 1 83 . 1 1 16 16 VAL HG13 H 1 0.907 . . . . . . . A 16 VAL HG13 . 30238 1 84 . 1 1 16 16 VAL HG21 H 1 0.803 . . . . . . . A 16 VAL HG21 . 30238 1 85 . 1 1 16 16 VAL HG22 H 1 0.803 . . . . . . . A 16 VAL HG22 . 30238 1 86 . 1 1 16 16 VAL HG23 H 1 0.803 . . . . . . . A 16 VAL HG23 . 30238 1 87 . 1 1 17 17 ASP H H 1 8.000 . . . . . . . A 17 ASP H . 30238 1 88 . 1 1 17 17 ASP HA H 1 4.455 . . . . . . . A 17 ASP HA . 30238 1 89 . 1 1 17 17 ASP HB2 H 1 3.233 . . . . . . . A 17 ASP HB2 . 30238 1 90 . 1 1 17 17 ASP HB3 H 1 3.233 . . . . . . . A 17 ASP HB3 . 30238 1 91 . 1 1 18 18 TRP H H 1 7.964 . . . . . . . A 18 TRP H . 30238 1 92 . 1 1 18 18 TRP HA H 1 4.479 . . . . . . . A 18 TRP HA . 30238 1 93 . 1 1 18 18 TRP HB2 H 1 3.366 . . . . . . . A 18 TRP HB2 . 30238 1 94 . 1 1 18 18 TRP HB3 H 1 3.257 . . . . . . . A 18 TRP HB3 . 30238 1 95 . 1 1 18 18 TRP HD1 H 1 7.230 . . . . . . . A 18 TRP HD1 . 30238 1 96 . 1 1 18 18 TRP HE1 H 1 9.690 . . . . . . . A 18 TRP HE1 . 30238 1 97 . 1 1 18 18 TRP HE3 H 1 7.521 . . . . . . . A 18 TRP HE3 . 30238 1 98 . 1 1 18 18 TRP HZ2 H 1 7.406 . . . . . . . A 18 TRP HZ2 . 30238 1 99 . 1 1 18 18 TRP HZ3 H 1 7.058 . . . . . . . A 18 TRP HZ3 . 30238 1 100 . 1 1 18 18 TRP HH2 H 1 7.156 . . . . . . . A 18 TRP HH2 . 30238 1 101 . 1 1 19 19 GLY H H 1 8.370 . . . . . . . A 19 GLY H . 30238 1 102 . 1 1 19 19 GLY HA2 H 1 3.910 . . . . . . . A 19 GLY HA2 . 30238 1 103 . 1 1 19 19 GLY HA3 H 1 3.809 . . . . . . . A 19 GLY HA3 . 30238 1 104 . 1 1 20 20 LYS H H 1 7.876 . . . . . . . A 20 LYS H . 30238 1 105 . 1 1 20 20 LYS HA H 1 4.211 . . . . . . . A 20 LYS HA . 30238 1 106 . 1 1 20 20 LYS HB2 H 1 1.690 . . . . . . . A 20 LYS HB2 . 30238 1 107 . 1 1 20 20 LYS HB3 H 1 1.690 . . . . . . . A 20 LYS HB3 . 30238 1 108 . 1 1 20 20 LYS HG2 H 1 1.411 . . . . . . . A 20 LYS HG2 . 30238 1 109 . 1 1 20 20 LYS HG3 H 1 1.411 . . . . . . . A 20 LYS HG3 . 30238 1 110 . 1 1 20 20 LYS HD2 H 1 1.584 . . . . . . . A 20 LYS HD2 . 30238 1 111 . 1 1 20 20 LYS HD3 H 1 1.584 . . . . . . . A 20 LYS HD3 . 30238 1 112 . 1 1 21 21 ALA H H 1 7.941 . . . . . . . A 21 ALA H . 30238 1 113 . 1 1 21 21 ALA HA H 1 4.111 . . . . . . . A 21 ALA HA . 30238 1 114 . 1 1 21 21 ALA HB1 H 1 1.425 . . . . . . . A 21 ALA HB1 . 30238 1 115 . 1 1 21 21 ALA HB2 H 1 1.425 . . . . . . . A 21 ALA HB2 . 30238 1 116 . 1 1 21 21 ALA HB3 H 1 1.425 . . . . . . . A 21 ALA HB3 . 30238 1 117 . 1 1 22 22 THR H H 1 7.800 . . . . . . . A 22 THR H . 30238 1 118 . 1 1 22 22 THR HA H 1 4.380 . . . . . . . A 22 THR HA . 30238 1 119 . 1 1 22 22 THR HB H 1 4.020 . . . . . . . A 22 THR HB . 30238 1 120 . 1 1 22 22 THR HG21 H 1 1.250 . . . . . . . A 22 THR HG21 . 30238 1 121 . 1 1 22 22 THR HG22 H 1 1.250 . . . . . . . A 22 THR HG22 . 30238 1 122 . 1 1 22 22 THR HG23 H 1 1.250 . . . . . . . A 22 THR HG23 . 30238 1 123 . 1 1 27 27 ASN H H 1 8.127 . . . . . . . A 27 ASN H . 30238 1 124 . 1 1 27 27 ASN HA H 1 4.688 . . . . . . . A 27 ASN HA . 30238 1 125 . 1 1 27 27 ASN HB2 H 1 2.839 . . . . . . . A 27 ASN HB2 . 30238 1 126 . 1 1 27 27 ASN HB3 H 1 2.839 . . . . . . . A 27 ASN HB3 . 30238 1 127 . 1 1 27 27 ASN HD21 H 1 7.352 . . . . . . . A 27 ASN HD21 . 30238 1 128 . 1 1 27 27 ASN HD22 H 1 6.793 . . . . . . . A 27 ASN HD22 . 30238 1 129 . 1 1 28 28 ASN H H 1 8.135 . . . . . . . A 28 ASN H . 30238 1 130 . 1 1 28 28 ASN HA H 1 4.674 . . . . . . . A 28 ASN HA . 30238 1 131 . 1 1 28 28 ASN HB2 H 1 2.862 . . . . . . . A 28 ASN HB2 . 30238 1 132 . 1 1 28 28 ASN HB3 H 1 2.682 . . . . . . . A 28 ASN HB3 . 30238 1 133 . 1 1 28 28 ASN HD21 H 1 7.259 . . . . . . . A 28 ASN HD21 . 30238 1 134 . 1 1 28 28 ASN HD22 H 1 6.558 . . . . . . . A 28 ASN HD22 . 30238 1 135 . 1 1 29 29 GLY H H 1 8.243 . . . . . . . A 29 GLY H . 30238 1 136 . 1 1 29 29 GLY HA2 H 1 3.945 . . . . . . . A 29 GLY HA2 . 30238 1 137 . 1 1 29 29 GLY HA3 H 1 3.945 . . . . . . . A 29 GLY HA3 . 30238 1 138 . 1 1 30 30 ALA H H 1 8.116 . . . . . . . A 30 ALA H . 30238 1 139 . 1 1 30 30 ALA HA H 1 4.203 . . . . . . . A 30 ALA HA . 30238 1 140 . 1 1 30 30 ALA HB1 H 1 1.485 . . . . . . . A 30 ALA HB1 . 30238 1 141 . 1 1 30 30 ALA HB2 H 1 1.485 . . . . . . . A 30 ALA HB2 . 30238 1 142 . 1 1 30 30 ALA HB3 H 1 1.485 . . . . . . . A 30 ALA HB3 . 30238 1 143 . 1 1 31 31 LEU H H 1 7.810 . . . . . . . A 31 LEU H . 30238 1 144 . 1 1 31 31 LEU HA H 1 4.090 . . . . . . . A 31 LEU HA . 30238 1 145 . 1 1 31 31 LEU HB2 H 1 1.770 . . . . . . . A 31 LEU HB2 . 30238 1 146 . 1 1 31 31 LEU HB3 H 1 1.770 . . . . . . . A 31 LEU HB3 . 30238 1 147 . 1 1 31 31 LEU HD11 H 1 0.810 . . . . . . . A 31 LEU HD11 . 30238 1 148 . 1 1 31 31 LEU HD12 H 1 0.810 . . . . . . . A 31 LEU HD12 . 30238 1 149 . 1 1 31 31 LEU HD13 H 1 0.810 . . . . . . . A 31 LEU HD13 . 30238 1 150 . 1 1 31 31 LEU HD21 H 1 0.570 . . . . . . . A 31 LEU HD21 . 30238 1 151 . 1 1 31 31 LEU HD22 H 1 0.570 . . . . . . . A 31 LEU HD22 . 30238 1 152 . 1 1 31 31 LEU HD23 H 1 0.570 . . . . . . . A 31 LEU HD23 . 30238 1 153 . 1 1 32 32 ALA H H 1 8.125 . . . . . . . A 32 ALA H . 30238 1 154 . 1 1 32 32 ALA HA H 1 4.130 . . . . . . . A 32 ALA HA . 30238 1 155 . 1 1 32 32 ALA HB1 H 1 1.429 . . . . . . . A 32 ALA HB1 . 30238 1 156 . 1 1 32 32 ALA HB2 H 1 1.429 . . . . . . . A 32 ALA HB2 . 30238 1 157 . 1 1 32 32 ALA HB3 H 1 1.429 . . . . . . . A 32 ALA HB3 . 30238 1 158 . 1 1 33 33 TRP H H 1 7.838 . . . . . . . A 33 TRP H . 30238 1 159 . 1 1 33 33 TRP HA H 1 4.412 . . . . . . . A 33 TRP HA . 30238 1 160 . 1 1 33 33 TRP HB2 H 1 3.391 . . . . . . . A 33 TRP HB2 . 30238 1 161 . 1 1 33 33 TRP HB3 H 1 3.391 . . . . . . . A 33 TRP HB3 . 30238 1 162 . 1 1 33 33 TRP HD1 H 1 7.237 . . . . . . . A 33 TRP HD1 . 30238 1 163 . 1 1 33 33 TRP HE1 H 1 9.670 . . . . . . . A 33 TRP HE1 . 30238 1 164 . 1 1 33 33 TRP HE3 H 1 7.575 . . . . . . . A 33 TRP HE3 . 30238 1 165 . 1 1 33 33 TRP HZ2 H 1 7.410 . . . . . . . A 33 TRP HZ2 . 30238 1 166 . 1 1 33 33 TRP HZ3 H 1 7.097 . . . . . . . A 33 TRP HZ3 . 30238 1 167 . 1 1 33 33 TRP HH2 H 1 7.168 . . . . . . . A 33 TRP HH2 . 30238 1 168 . 1 1 34 34 ALA H H 1 8.110 . . . . . . . A 34 ALA H . 30238 1 169 . 1 1 34 34 ALA HA H 1 4.079 . . . . . . . A 34 ALA HA . 30238 1 170 . 1 1 34 34 ALA HB1 H 1 1.390 . . . . . . . A 34 ALA HB1 . 30238 1 171 . 1 1 34 34 ALA HB2 H 1 1.390 . . . . . . . A 34 ALA HB2 . 30238 1 172 . 1 1 34 34 ALA HB3 H 1 1.390 . . . . . . . A 34 ALA HB3 . 30238 1 173 . 1 1 35 35 THR H H 1 7.960 . . . . . . . A 35 THR H . 30238 1 174 . 1 1 35 35 THR HA H 1 4.540 . . . . . . . A 35 THR HA . 30238 1 175 . 1 1 35 35 THR HB H 1 4.180 . . . . . . . A 35 THR HB . 30238 1 176 . 1 1 35 35 THR HG21 H 1 1.160 . . . . . . . A 35 THR HG21 . 30238 1 177 . 1 1 35 35 THR HG22 H 1 1.160 . . . . . . . A 35 THR HG22 . 30238 1 178 . 1 1 35 35 THR HG23 H 1 1.160 . . . . . . . A 35 THR HG23 . 30238 1 179 . 1 1 37 37 GLY H H 1 8.515 . . . . . . . A 37 GLY H . 30238 1 180 . 1 1 37 37 GLY HA2 H 1 3.936 . . . . . . . A 37 GLY HA2 . 30238 1 181 . 1 1 37 37 GLY HA3 H 1 3.741 . . . . . . . A 37 GLY HA3 . 30238 1 182 . 1 1 38 38 HIS H H 1 7.946 . . . . . . . A 38 HIS H . 30238 1 183 . 1 1 38 38 HIS HA H 1 4.697 . . . . . . . A 38 HIS HA . 30238 1 184 . 1 1 38 38 HIS HB2 H 1 3.319 . . . . . . . A 38 HIS HB2 . 30238 1 185 . 1 1 38 38 HIS HB3 H 1 3.140 . . . . . . . A 38 HIS HB3 . 30238 1 186 . 1 1 38 38 HIS HD2 H 1 7.946 . . . . . . . A 38 HIS HD2 . 30238 1 187 . 1 1 38 38 HIS HE1 H 1 8.510 . . . . . . . A 38 HIS HE1 . 30238 1 188 . 1 1 39 39 GLN H H 1 8.350 . . . . . . . A 39 GLN H . 30238 1 189 . 1 1 39 39 GLN HA H 1 4.396 . . . . . . . A 39 GLN HA . 30238 1 190 . 1 1 39 39 GLN HB2 H 1 2.376 . . . . . . . A 39 GLN HB2 . 30238 1 191 . 1 1 39 39 GLN HB3 H 1 2.128 . . . . . . . A 39 GLN HB3 . 30238 1 192 . 1 1 39 39 GLN HG2 H 1 1.979 . . . . . . . A 39 GLN HG2 . 30238 1 193 . 1 1 39 39 GLN HG3 H 1 1.979 . . . . . . . A 39 GLN HG3 . 30238 1 194 . 1 1 40 40 GLY H H 1 8.200 . . . . . . . A 40 GLY H . 30238 1 195 . 1 1 40 40 GLY HA2 H 1 3.930 . . . . . . . A 40 GLY HA2 . 30238 1 196 . 1 1 40 40 GLY HA3 H 1 3.930 . . . . . . . A 40 GLY HA3 . 30238 1 197 . 1 1 41 41 ASN H H 1 8.132 . . . . . . . A 41 ASN H . 30238 1 198 . 1 1 41 41 ASN HA H 1 4.598 . . . . . . . A 41 ASN HA . 30238 1 199 . 1 1 41 41 ASN HB2 H 1 2.758 . . . . . . . A 41 ASN HB2 . 30238 1 200 . 1 1 41 41 ASN HB3 H 1 2.758 . . . . . . . A 41 ASN HB3 . 30238 1 201 . 1 1 41 41 ASN HD21 H 1 7.333 . . . . . . . A 41 ASN HD21 . 30238 1 202 . 1 1 41 41 ASN HD22 H 1 6.631 . . . . . . . A 41 ASN HD22 . 30238 1 203 . 1 1 42 42 HIS H H 1 8.300 . . . . . . . A 42 HIS H . 30238 1 204 . 1 1 42 42 HIS HA H 1 4.758 . . . . . . . A 42 HIS HA . 30238 1 205 . 1 1 42 42 HIS HB2 H 1 3.289 . . . . . . . A 42 HIS HB2 . 30238 1 206 . 1 1 42 42 HIS HB3 H 1 3.152 . . . . . . . A 42 HIS HB3 . 30238 1 207 . 1 1 42 42 HIS HD2 H 1 7.287 . . . . . . . A 42 HIS HD2 . 30238 1 208 . 1 1 42 42 HIS HE1 H 1 8.527 . . . . . . . A 42 HIS HE1 . 30238 1 209 . 1 1 43 43 LYS H H 1 8.152 . . . . . . . A 43 LYS H . 30238 1 210 . 1 1 43 43 LYS HA H 1 4.361 . . . . . . . A 43 LYS HA . 30238 1 211 . 1 1 43 43 LYS HB2 H 1 1.853 . . . . . . . A 43 LYS HB2 . 30238 1 212 . 1 1 43 43 LYS HB3 H 1 1.853 . . . . . . . A 43 LYS HB3 . 30238 1 213 . 1 1 43 43 LYS HG2 H 1 1.439 . . . . . . . A 43 LYS HG2 . 30238 1 214 . 1 1 43 43 LYS HG3 H 1 1.439 . . . . . . . A 43 LYS HG3 . 30238 1 215 . 1 1 43 43 LYS HD2 H 1 1.745 . . . . . . . A 43 LYS HD2 . 30238 1 216 . 1 1 43 43 LYS HD3 H 1 1.745 . . . . . . . A 43 LYS HD3 . 30238 1 217 . 1 1 43 43 LYS HE2 H 1 2.992 . . . . . . . A 43 LYS HE2 . 30238 1 218 . 1 1 43 43 LYS HE3 H 1 2.992 . . . . . . . A 43 LYS HE3 . 30238 1 219 . 1 1 44 44 CYS H H 1 7.920 . . . . . . . A 44 CYS H . 30238 1 220 . 1 1 44 44 CYS HA H 1 4.538 . . . . . . . A 44 CYS HA . 30238 1 221 . 1 1 44 44 CYS HB2 H 1 3.295 . . . . . . . A 44 CYS HB2 . 30238 1 222 . 1 1 44 44 CYS HB3 H 1 3.004 . . . . . . . A 44 CYS HB3 . 30238 1 stop_ save_