data_34884 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34884 _Entry.Title ; Structure of peptide CpRE12 bound to DPC micelle ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-28 _Entry.Accession_date 2023-11-28 _Entry.Last_release_date 2023-12-26 _Entry.Original_release_date 2023-12-26 _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 NMR' _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. Kornilov F. . . . 34884 2 A. Taldaev A. . . . 34884 3 P. Bashkirov P. . . . 34884 4 E. Bocharov E. . . . 34884 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 34884 TOXIN . 34884 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34884 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 54 34884 '1H chemical shifts' 117 34884 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 . . 2024-12-02 . original BMRB . 34884 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8R89 'BMRB Entry Tracking System' 34884 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34884 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; In silico prediction and analysis of novel cell-penetrating peptide ; _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 M. Serebrennikova M. . . . 34884 1 2 I. Latsis I. . . . 34884 1 3 D. Maltsev D. . . . 34884 1 4 E. Grafskaia E. . . . 34884 1 5 F. Kornilov F. . . . 34884 1 6 A. Taldaev A. . . . 34884 1 7 P. Bashkirov P. . . . 34884 1 8 E. Bocharov E. . . . 34884 1 9 V. Lazarev V. . . . 34884 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34884 _Assembly.ID 1 _Assembly.Name 'peptide CpRE12' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 unit_1 1 $entity_1 A A yes . . . . . . 34884 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34884 _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 ; SYQWQIFYRSLDGSGAKE ; _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2137.310 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 34884 1 2 . TYR . 34884 1 3 . GLN . 34884 1 4 . TRP . 34884 1 5 . GLN . 34884 1 6 . ILE . 34884 1 7 . PHE . 34884 1 8 . TYR . 34884 1 9 . ARG . 34884 1 10 . SER . 34884 1 11 . LEU . 34884 1 12 . ASP . 34884 1 13 . GLY . 34884 1 14 . SER . 34884 1 15 . GLY . 34884 1 16 . ALA . 34884 1 17 . LYS . 34884 1 18 . GLU . 34884 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 . SER 1 1 34884 1 . TYR 2 2 34884 1 . GLN 3 3 34884 1 . TRP 4 4 34884 1 . GLN 5 5 34884 1 . ILE 6 6 34884 1 . PHE 7 7 34884 1 . TYR 8 8 34884 1 . ARG 9 9 34884 1 . SER 10 10 34884 1 . LEU 11 11 34884 1 . ASP 12 12 34884 1 . GLY 13 13 34884 1 . SER 14 14 34884 1 . GLY 15 15 34884 1 . ALA 16 16 34884 1 . LYS 17 17 34884 1 . GLU 18 18 34884 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 34884 _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 . 499914 organism . 'Rhopilema esculentum' jellyfishes . . Eukaryota Metazoa Rhopilema esculentum . . . . . . . . . . . . . 34884 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 34884 _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' . . . . . . . . . . . . . . . . 34884 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34884 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '1.5 mM CpRE12 peptide, 300 mM [U-98% 2H] DPC, 20 mM sodium phosphate, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _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 'CpRE12 peptide' 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM . . . . 34884 1 2 DPC '[U-98% 2H]' . . . . . . 300 . . mM . . . . 34884 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34884 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 34884 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 34884 1 pH 6.2 . pH 34884 1 pressure 1 . atm 34884 1 temperature 303 . K 34884 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34884 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34884 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34884 1 'structure calculation' . 34884 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34884 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34884 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34884 2 'peak picking' . 34884 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34884 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34884 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34884 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34884 _Software.ID 4 _Software.Type . _Software.Name MOLMOL _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 34884 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34884 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34884 _Software.ID 5 _Software.Type . _Software.Name PyMOL _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID schrodinger . . 34884 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34884 5 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 34884 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 34884 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 'AVANCE III' . 600 . . . 34884 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 34884 _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-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34884 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34884 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34884 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34884 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 34884 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 TSP 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34884 1 H 1 TSP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34884 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 34884 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-1H TOCSY' . . . 34884 1 2 '2D 1H-1H NOESY' . . . 34884 1 3 '2D 1H-13C HSQC aliphatic' . . . 34884 1 4 '2D 1H-13C HSQC aromatic' . . . 34884 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 TYR H H 1 7.762 0.000 . 1 . . . . A 2 TYR H . 34884 1 2 . 1 . 1 2 2 TYR HA H 1 4.529 0.000 . 1 . . . . A 2 TYR HA . 34884 1 3 . 1 . 1 2 2 TYR HB2 H 1 2.777 0.000 . 2 . . . . A 2 TYR HB2 . 34884 1 4 . 1 . 1 2 2 TYR HB3 H 1 2.659 0.000 . 2 . . . . A 2 TYR HB3 . 34884 1 5 . 1 . 1 2 2 TYR HD1 H 1 7.036 0.000 . 1 . . . . A 2 TYR HD1 . 34884 1 6 . 1 . 1 2 2 TYR HD2 H 1 7.036 0.000 . 1 . . . . A 2 TYR HD2 . 34884 1 7 . 1 . 1 2 2 TYR HE1 H 1 6.785 0.000 . 1 . . . . A 2 TYR HE1 . 34884 1 8 . 1 . 1 2 2 TYR HE2 H 1 6.785 0.000 . 1 . . . . A 2 TYR HE2 . 34884 1 9 . 1 . 1 2 2 TYR CA C 13 58.187 0.000 . 1 . . . . A 2 TYR CA . 34884 1 10 . 1 . 1 2 2 TYR CD1 C 13 133.029 0.000 . 1 . . . . A 2 TYR CD1 . 34884 1 11 . 1 . 1 2 2 TYR CE1 C 13 118.137 0.000 . 1 . . . . A 2 TYR CE1 . 34884 1 12 . 1 . 1 3 3 GLN H H 1 8.572 0.000 . 1 . . . . A 3 GLN H . 34884 1 13 . 1 . 1 3 3 GLN HA H 1 4.387 0.000 . 1 . . . . A 3 GLN HA . 34884 1 14 . 1 . 1 3 3 GLN HB2 H 1 2.107 0.000 . 2 . . . . A 3 GLN HB2 . 34884 1 15 . 1 . 1 3 3 GLN HB3 H 1 2.080 0.000 . 2 . . . . A 3 GLN HB3 . 34884 1 16 . 1 . 1 3 3 GLN HG2 H 1 2.302 0.000 . 2 . . . . A 3 GLN HG2 . 34884 1 17 . 1 . 1 3 3 GLN HG3 H 1 1.940 0.000 . 2 . . . . A 3 GLN HG3 . 34884 1 18 . 1 . 1 3 3 GLN CA C 13 59.405 0.000 . 1 . . . . A 3 GLN CA . 34884 1 19 . 1 . 1 3 3 GLN CB C 13 28.585 0.000 . 1 . . . . A 3 GLN CB . 34884 1 20 . 1 . 1 3 3 GLN CG C 13 33.857 0.000 . 1 . . . . A 3 GLN CG . 34884 1 21 . 1 . 1 4 4 TRP H H 1 7.943 0.000 . 1 . . . . A 4 TRP H . 34884 1 22 . 1 . 1 4 4 TRP HA H 1 4.509 0.000 . 1 . . . . A 4 TRP HA . 34884 1 23 . 1 . 1 4 4 TRP HB2 H 1 3.376 0.000 . 2 . . . . A 4 TRP HB2 . 34884 1 24 . 1 . 1 4 4 TRP HB3 H 1 3.339 0.000 . 2 . . . . A 4 TRP HB3 . 34884 1 25 . 1 . 1 4 4 TRP HD1 H 1 7.427 0.000 . 1 . . . . A 4 TRP HD1 . 34884 1 26 . 1 . 1 4 4 TRP HE1 H 1 10.627 0.000 . 1 . . . . A 4 TRP HE1 . 34884 1 27 . 1 . 1 4 4 TRP HE3 H 1 7.500 0.000 . 1 . . . . A 4 TRP HE3 . 34884 1 28 . 1 . 1 4 4 TRP HZ2 H 1 7.420 0.000 . 1 . . . . A 4 TRP HZ2 . 34884 1 29 . 1 . 1 4 4 TRP HZ3 H 1 6.888 0.000 . 1 . . . . A 4 TRP HZ3 . 34884 1 30 . 1 . 1 4 4 TRP HH2 H 1 7.040 0.000 . 1 . . . . A 4 TRP HH2 . 34884 1 31 . 1 . 1 4 4 TRP CB C 13 29.482 0.000 . 1 . . . . A 4 TRP CB . 34884 1 32 . 1 . 1 4 4 TRP CD1 C 13 127.700 0.000 . 1 . . . . A 4 TRP CD1 . 34884 1 33 . 1 . 1 4 4 TRP CE3 C 13 120.494 0.000 . 1 . . . . A 4 TRP CE3 . 34884 1 34 . 1 . 1 4 4 TRP CZ2 C 13 114.768 0.000 . 1 . . . . A 4 TRP CZ2 . 34884 1 35 . 1 . 1 4 4 TRP CZ3 C 13 121.446 0.000 . 1 . . . . A 4 TRP CZ3 . 34884 1 36 . 1 . 1 4 4 TRP CH2 C 13 124.074 0.000 . 1 . . . . A 4 TRP CH2 . 34884 1 37 . 1 . 1 5 5 GLN H H 1 8.461 0.000 . 1 . . . . A 5 GLN H . 34884 1 38 . 1 . 1 5 5 GLN HA H 1 4.505 0.000 . 1 . . . . A 5 GLN HA . 34884 1 39 . 1 . 1 5 5 GLN HB2 H 1 1.955 0.000 . 2 . . . . A 5 GLN HB2 . 34884 1 40 . 1 . 1 5 5 GLN HB3 H 1 1.955 0.000 . 2 . . . . A 5 GLN HB3 . 34884 1 41 . 1 . 1 5 5 GLN HG2 H 1 2.203 0.000 . 2 . . . . A 5 GLN HG2 . 34884 1 42 . 1 . 1 5 5 GLN HG3 H 1 2.203 0.000 . 2 . . . . A 5 GLN HG3 . 34884 1 43 . 1 . 1 5 5 GLN CB C 13 28.115 0.000 . 1 . . . . A 5 GLN CB . 34884 1 44 . 1 . 1 5 5 GLN CG C 13 33.794 0.000 . 1 . . . . A 5 GLN CG . 34884 1 45 . 1 . 1 6 6 ILE H H 1 7.665 0.000 . 1 . . . . A 6 ILE H . 34884 1 46 . 1 . 1 6 6 ILE HA H 1 3.907 0.000 . 1 . . . . A 6 ILE HA . 34884 1 47 . 1 . 1 6 6 ILE HB H 1 1.816 0.000 . 1 . . . . A 6 ILE HB . 34884 1 48 . 1 . 1 6 6 ILE HG12 H 1 1.141 0.000 . 2 . . . . A 6 ILE HG12 . 34884 1 49 . 1 . 1 6 6 ILE HG13 H 1 1.303 0.000 . 2 . . . . A 6 ILE HG13 . 34884 1 50 . 1 . 1 6 6 ILE HG21 H 1 0.734 0.000 . 1 . . . . A 6 ILE HG21 . 34884 1 51 . 1 . 1 6 6 ILE HG22 H 1 0.734 0.000 . 1 . . . . A 6 ILE HG22 . 34884 1 52 . 1 . 1 6 6 ILE HG23 H 1 0.734 0.000 . 1 . . . . A 6 ILE HG23 . 34884 1 53 . 1 . 1 6 6 ILE HD11 H 1 0.791 0.000 . 1 . . . . A 6 ILE HD11 . 34884 1 54 . 1 . 1 6 6 ILE HD12 H 1 0.791 0.000 . 1 . . . . A 6 ILE HD12 . 34884 1 55 . 1 . 1 6 6 ILE HD13 H 1 0.791 0.000 . 1 . . . . A 6 ILE HD13 . 34884 1 56 . 1 . 1 6 6 ILE CA C 13 63.243 0.000 . 1 . . . . A 6 ILE CA . 34884 1 57 . 1 . 1 6 6 ILE CB C 13 37.960 0.000 . 1 . . . . A 6 ILE CB . 34884 1 58 . 1 . 1 6 6 ILE CG1 C 13 27.893 0.000 . 1 . . . . A 6 ILE CG1 . 34884 1 59 . 1 . 1 6 6 ILE CG2 C 13 17.336 0.000 . 1 . . . . A 6 ILE CG2 . 34884 1 60 . 1 . 1 6 6 ILE CD1 C 13 13.290 0.000 . 1 . . . . A 6 ILE CD1 . 34884 1 61 . 1 . 1 7 7 PHE H H 1 7.725 0.000 . 1 . . . . A 7 PHE H . 34884 1 62 . 1 . 1 7 7 PHE HA H 1 4.472 0.000 . 1 . . . . A 7 PHE HA . 34884 1 63 . 1 . 1 7 7 PHE HB2 H 1 3.241 0.000 . 2 . . . . A 7 PHE HB2 . 34884 1 64 . 1 . 1 7 7 PHE HB3 H 1 3.162 0.000 . 2 . . . . A 7 PHE HB3 . 34884 1 65 . 1 . 1 7 7 PHE HD1 H 1 7.288 0.000 . 1 . . . . A 7 PHE HD1 . 34884 1 66 . 1 . 1 7 7 PHE HD2 H 1 7.288 0.000 . 1 . . . . A 7 PHE HD2 . 34884 1 67 . 1 . 1 7 7 PHE HE1 H 1 7.270 0.000 . 1 . . . . A 7 PHE HE1 . 34884 1 68 . 1 . 1 7 7 PHE HE2 H 1 7.270 0.000 . 1 . . . . A 7 PHE HE2 . 34884 1 69 . 1 . 1 7 7 PHE HZ H 1 7.192 0.000 . 1 . . . . A 7 PHE HZ . 34884 1 70 . 1 . 1 7 7 PHE CA C 13 59.514 0.000 . 1 . . . . A 7 PHE CA . 34884 1 71 . 1 . 1 7 7 PHE CB C 13 39.397 0.000 . 1 . . . . A 7 PHE CB . 34884 1 72 . 1 . 1 7 7 PHE CD1 C 13 131.738 0.000 . 1 . . . . A 7 PHE CD1 . 34884 1 73 . 1 . 1 7 7 PHE CE1 C 13 131.124 0.000 . 1 . . . . A 7 PHE CE1 . 34884 1 74 . 1 . 1 7 7 PHE CZ C 13 129.474 0.000 . 1 . . . . A 7 PHE CZ . 34884 1 75 . 1 . 1 8 8 TYR H H 1 8.078 0.000 . 1 . . . . A 8 TYR H . 34884 1 76 . 1 . 1 8 8 TYR HA H 1 4.329 0.000 . 1 . . . . A 8 TYR HA . 34884 1 77 . 1 . 1 8 8 TYR HB2 H 1 3.087 0.000 . 2 . . . . A 8 TYR HB2 . 34884 1 78 . 1 . 1 8 8 TYR HB3 H 1 3.087 0.000 . 2 . . . . A 8 TYR HB3 . 34884 1 79 . 1 . 1 8 8 TYR HD1 H 1 7.102 0.000 . 1 . . . . A 8 TYR HD1 . 34884 1 80 . 1 . 1 8 8 TYR HD2 H 1 7.102 0.000 . 1 . . . . A 8 TYR HD2 . 34884 1 81 . 1 . 1 8 8 TYR HE1 H 1 6.860 0.000 . 1 . . . . A 8 TYR HE1 . 34884 1 82 . 1 . 1 8 8 TYR HE2 H 1 6.860 0.000 . 1 . . . . A 8 TYR HE2 . 34884 1 83 . 1 . 1 8 8 TYR CA C 13 59.594 0.000 . 1 . . . . A 8 TYR CA . 34884 1 84 . 1 . 1 8 8 TYR CB C 13 38.786 0.000 . 1 . . . . A 8 TYR CB . 34884 1 85 . 1 . 1 8 8 TYR CD1 C 13 132.972 0.000 . 1 . . . . A 8 TYR CD1 . 34884 1 86 . 1 . 1 8 8 TYR CE1 C 13 118.369 0.000 . 1 . . . . A 8 TYR CE1 . 34884 1 87 . 1 . 1 9 9 ARG H H 1 8.019 0.000 . 1 . . . . A 9 ARG H . 34884 1 88 . 1 . 1 9 9 ARG HA H 1 4.233 0.000 . 1 . . . . A 9 ARG HA . 34884 1 89 . 1 . 1 9 9 ARG HB2 H 1 1.901 0.000 . 2 . . . . A 9 ARG HB2 . 34884 1 90 . 1 . 1 9 9 ARG HB3 H 1 1.844 0.000 . 2 . . . . A 9 ARG HB3 . 34884 1 91 . 1 . 1 9 9 ARG HG2 H 1 1.700 0.000 . 2 . . . . A 9 ARG HG2 . 34884 1 92 . 1 . 1 9 9 ARG HG3 H 1 1.700 0.000 . 2 . . . . A 9 ARG HG3 . 34884 1 93 . 1 . 1 9 9 ARG HD2 H 1 3.195 0.000 . 2 . . . . A 9 ARG HD2 . 34884 1 94 . 1 . 1 9 9 ARG HD3 H 1 3.195 0.000 . 2 . . . . A 9 ARG HD3 . 34884 1 95 . 1 . 1 9 9 ARG HE H 1 7.427 0.000 . 1 . . . . A 9 ARG HE . 34884 1 96 . 1 . 1 9 9 ARG CA C 13 57.125 0.000 . 1 . . . . A 9 ARG CA . 34884 1 97 . 1 . 1 9 9 ARG CB C 13 30.539 0.000 . 1 . . . . A 9 ARG CB . 34884 1 98 . 1 . 1 9 9 ARG CG C 13 27.323 0.000 . 1 . . . . A 9 ARG CG . 34884 1 99 . 1 . 1 9 9 ARG CD C 13 43.549 0.000 . 1 . . . . A 9 ARG CD . 34884 1 100 . 1 . 1 10 10 SER H H 1 7.967 0.000 . 1 . . . . A 10 SER H . 34884 1 101 . 1 . 1 10 10 SER HA H 1 4.389 0.000 . 1 . . . . A 10 SER HA . 34884 1 102 . 1 . 1 10 10 SER HB2 H 1 3.952 0.000 . 2 . . . . A 10 SER HB2 . 34884 1 103 . 1 . 1 10 10 SER HB3 H 1 3.921 0.000 . 2 . . . . A 10 SER HB3 . 34884 1 104 . 1 . 1 10 10 SER CA C 13 55.791 0.000 . 1 . . . . A 10 SER CA . 34884 1 105 . 1 . 1 10 10 SER CB C 13 63.823 0.000 . 1 . . . . A 10 SER CB . 34884 1 106 . 1 . 1 11 11 LEU H H 1 7.892 0.000 . 1 . . . . A 11 LEU H . 34884 1 107 . 1 . 1 11 11 LEU HA H 1 4.290 0.000 . 1 . . . . A 11 LEU HA . 34884 1 108 . 1 . 1 11 11 LEU HB2 H 1 1.683 0.000 . 2 . . . . A 11 LEU HB2 . 34884 1 109 . 1 . 1 11 11 LEU HB3 H 1 1.566 0.000 . 2 . . . . A 11 LEU HB3 . 34884 1 110 . 1 . 1 11 11 LEU HG H 1 1.688 0.000 . 1 . . . . A 11 LEU HG . 34884 1 111 . 1 . 1 11 11 LEU HD11 H 1 0.887 0.000 . 2 . . . . A 11 LEU HD11 . 34884 1 112 . 1 . 1 11 11 LEU HD12 H 1 0.887 0.000 . 2 . . . . A 11 LEU HD12 . 34884 1 113 . 1 . 1 11 11 LEU HD13 H 1 0.887 0.000 . 2 . . . . A 11 LEU HD13 . 34884 1 114 . 1 . 1 11 11 LEU HD21 H 1 0.823 0.000 . 2 . . . . A 11 LEU HD21 . 34884 1 115 . 1 . 1 11 11 LEU HD22 H 1 0.823 0.000 . 2 . . . . A 11 LEU HD22 . 34884 1 116 . 1 . 1 11 11 LEU HD23 H 1 0.823 0.000 . 2 . . . . A 11 LEU HD23 . 34884 1 117 . 1 . 1 11 11 LEU CA C 13 55.449 0.000 . 1 . . . . A 11 LEU CA . 34884 1 118 . 1 . 1 11 11 LEU CB C 13 42.224 0.000 . 1 . . . . A 11 LEU CB . 34884 1 119 . 1 . 1 11 11 LEU CG C 13 26.788 0.000 . 1 . . . . A 11 LEU CG . 34884 1 120 . 1 . 1 11 11 LEU CD1 C 13 25.489 0.000 . 1 . . . . A 11 LEU CD1 . 34884 1 121 . 1 . 1 11 11 LEU CD2 C 13 23.315 0.000 . 1 . . . . A 11 LEU CD2 . 34884 1 122 . 1 . 1 12 12 ASP H H 1 7.970 0.000 . 1 . . . . A 12 ASP H . 34884 1 123 . 1 . 1 12 12 ASP HA H 1 4.547 0.000 . 1 . . . . A 12 ASP HA . 34884 1 124 . 1 . 1 12 12 ASP HB2 H 1 2.702 0.000 . 2 . . . . A 12 ASP HB2 . 34884 1 125 . 1 . 1 12 12 ASP HB3 H 1 2.650 0.000 . 2 . . . . A 12 ASP HB3 . 34884 1 126 . 1 . 1 12 12 ASP CA C 13 54.312 0.000 . 1 . . . . A 12 ASP CA . 34884 1 127 . 1 . 1 12 12 ASP CB C 13 41.338 0.000 . 1 . . . . A 12 ASP CB . 34884 1 128 . 1 . 1 13 13 GLY H H 1 8.324 0.000 . 1 . . . . A 13 GLY H . 34884 1 129 . 1 . 1 13 13 GLY HA2 H 1 4.002 0.000 . 2 . . . . A 13 GLY HA2 . 34884 1 130 . 1 . 1 13 13 GLY HA3 H 1 4.002 0.000 . 2 . . . . A 13 GLY HA3 . 34884 1 131 . 1 . 1 13 13 GLY CA C 13 45.668 0.000 . 1 . . . . A 13 GLY CA . 34884 1 132 . 1 . 1 14 14 SER H H 1 8.391 0.000 . 1 . . . . A 14 SER H . 34884 1 133 . 1 . 1 14 14 SER HA H 1 4.380 0.000 . 1 . . . . A 14 SER HA . 34884 1 134 . 1 . 1 14 14 SER HB2 H 1 3.917 0.000 . 2 . . . . A 14 SER HB2 . 34884 1 135 . 1 . 1 14 14 SER HB3 H 1 3.954 0.000 . 2 . . . . A 14 SER HB3 . 34884 1 136 . 1 . 1 14 14 SER CB C 13 63.686 0.000 . 1 . . . . A 14 SER CB . 34884 1 137 . 1 . 1 15 15 GLY H H 1 8.506 0.000 . 1 . . . . A 15 GLY H . 34884 1 138 . 1 . 1 15 15 GLY HA2 H 1 3.966 0.000 . 2 . . . . A 15 GLY HA2 . 34884 1 139 . 1 . 1 15 15 GLY HA3 H 1 3.966 0.000 . 2 . . . . A 15 GLY HA3 . 34884 1 140 . 1 . 1 15 15 GLY CA C 13 45.380 0.000 . 1 . . . . A 15 GLY CA . 34884 1 141 . 1 . 1 16 16 ALA H H 1 8.094 0.000 . 1 . . . . A 16 ALA H . 34884 1 142 . 1 . 1 16 16 ALA HA H 1 4.318 0.000 . 1 . . . . A 16 ALA HA . 34884 1 143 . 1 . 1 16 16 ALA HB1 H 1 1.395 0.000 . 1 . . . . A 16 ALA HB1 . 34884 1 144 . 1 . 1 16 16 ALA HB2 H 1 1.395 0.000 . 1 . . . . A 16 ALA HB2 . 34884 1 145 . 1 . 1 16 16 ALA HB3 H 1 1.395 0.000 . 1 . . . . A 16 ALA HB3 . 34884 1 146 . 1 . 1 16 16 ALA CA C 13 52.587 0.000 . 1 . . . . A 16 ALA CA . 34884 1 147 . 1 . 1 16 16 ALA CB C 13 19.254 0.000 . 1 . . . . A 16 ALA CB . 34884 1 148 . 1 . 1 17 17 LYS H H 1 8.296 0.000 . 1 . . . . A 17 LYS H . 34884 1 149 . 1 . 1 17 17 LYS HA H 1 4.306 0.000 . 1 . . . . A 17 LYS HA . 34884 1 150 . 1 . 1 17 17 LYS HB2 H 1 1.859 0.000 . 2 . . . . A 17 LYS HB2 . 34884 1 151 . 1 . 1 17 17 LYS HB3 H 1 1.793 0.000 . 2 . . . . A 17 LYS HB3 . 34884 1 152 . 1 . 1 17 17 LYS HG2 H 1 1.456 0.000 . 2 . . . . A 17 LYS HG2 . 34884 1 153 . 1 . 1 17 17 LYS HG3 H 1 1.456 0.000 . 2 . . . . A 17 LYS HG3 . 34884 1 154 . 1 . 1 17 17 LYS HD2 H 1 1.694 0.000 . 2 . . . . A 17 LYS HD2 . 34884 1 155 . 1 . 1 17 17 LYS HD3 H 1 1.694 0.000 . 2 . . . . A 17 LYS HD3 . 34884 1 156 . 1 . 1 17 17 LYS HE2 H 1 3.012 0.000 . 2 . . . . A 17 LYS HE2 . 34884 1 157 . 1 . 1 17 17 LYS HE3 H 1 3.012 0.000 . 2 . . . . A 17 LYS HE3 . 34884 1 158 . 1 . 1 17 17 LYS CA C 13 55.449 0.000 . 1 . . . . A 17 LYS CA . 34884 1 159 . 1 . 1 17 17 LYS CB C 13 32.996 0.000 . 1 . . . . A 17 LYS CB . 34884 1 160 . 1 . 1 17 17 LYS CG C 13 24.632 0.000 . 1 . . . . A 17 LYS CG . 34884 1 161 . 1 . 1 17 17 LYS CD C 13 29.039 0.000 . 1 . . . . A 17 LYS CD . 34884 1 162 . 1 . 1 17 17 LYS CE C 13 42.205 0.000 . 1 . . . . A 17 LYS CE . 34884 1 163 . 1 . 1 18 18 GLU H H 1 8.354 0.000 . 1 . . . . A 18 GLU H . 34884 1 164 . 1 . 1 18 18 GLU HA H 1 4.257 0.000 . 1 . . . . A 18 GLU HA . 34884 1 165 . 1 . 1 18 18 GLU HB2 H 1 2.065 0.000 . 2 . . . . A 18 GLU HB2 . 34884 1 166 . 1 . 1 18 18 GLU HB3 H 1 1.966 0.000 . 2 . . . . A 18 GLU HB3 . 34884 1 167 . 1 . 1 18 18 GLU HG2 H 1 2.278 0.000 . 2 . . . . A 18 GLU HG2 . 34884 1 168 . 1 . 1 18 18 GLU HG3 H 1 2.278 0.000 . 2 . . . . A 18 GLU HG3 . 34884 1 169 . 1 . 1 18 18 GLU CA C 13 56.433 0.000 . 1 . . . . A 18 GLU CA . 34884 1 170 . 1 . 1 18 18 GLU CB C 13 30.290 0.000 . 1 . . . . A 18 GLU CB . 34884 1 171 . 1 . 1 18 18 GLU CG C 13 33.799 0.000 . 1 . . . . A 18 GLU CG . 34884 1 stop_ save_