data_50767 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50767 _Entry.Title ; S. aureus pepG1 NMR solution structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-16 _Entry.Accession_date 2021-02-16 _Entry.Last_release_date 2021-02-16 _Entry.Original_release_date 2021-02-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Laurence Fermon . . Mrs 0000-0001-5128-0741 50767 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50767 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 269 50767 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 . . 2021-07-12 . original BMRB . 50767 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50767 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34357962 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Bacterial Type I Toxins: Folding and Membrane Interactions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxins _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2072-6651 _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 490 _Citation.Page_last 490 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sylvie Nonin-Lecomte . . Mrs . 50767 1 2 Laurence Fermon . . Mrs . 50767 1 3 Brice Felden . . Mr . 50767 1 4 Marie-Laure Pinel-Marie . . Mrs . 50767 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'pepG1, sprG1, NMR structure, S. aureus, toxin, peptide' 50767 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50767 _Assembly.ID 1 _Assembly.Name pepG1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 pepG1 1 $entity_1 . . yes native no no . . . 50767 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50767 _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 ; MITISTMLQFGLFLIALIGL VIKLIELSNKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID toxin 50767 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 . 50767 1 2 . ILE . 50767 1 3 . THR . 50767 1 4 . ILE . 50767 1 5 . SER . 50767 1 6 . THR . 50767 1 7 . MET . 50767 1 8 . LEU . 50767 1 9 . GLN . 50767 1 10 . PHE . 50767 1 11 . GLY . 50767 1 12 . LEU . 50767 1 13 . PHE . 50767 1 14 . LEU . 50767 1 15 . ILE . 50767 1 16 . ALA . 50767 1 17 . LEU . 50767 1 18 . ILE . 50767 1 19 . GLY . 50767 1 20 . LEU . 50767 1 21 . VAL . 50767 1 22 . ILE . 50767 1 23 . LYS . 50767 1 24 . LEU . 50767 1 25 . ILE . 50767 1 26 . GLU . 50767 1 27 . LEU . 50767 1 28 . SER . 50767 1 29 . ASN . 50767 1 30 . LYS . 50767 1 31 . LYS . 50767 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 50767 1 . ILE 2 2 50767 1 . THR 3 3 50767 1 . ILE 4 4 50767 1 . SER 5 5 50767 1 . THR 6 6 50767 1 . MET 7 7 50767 1 . LEU 8 8 50767 1 . GLN 9 9 50767 1 . PHE 10 10 50767 1 . GLY 11 11 50767 1 . LEU 12 12 50767 1 . PHE 13 13 50767 1 . LEU 14 14 50767 1 . ILE 15 15 50767 1 . ALA 16 16 50767 1 . LEU 17 17 50767 1 . ILE 18 18 50767 1 . GLY 19 19 50767 1 . LEU 20 20 50767 1 . VAL 21 21 50767 1 . ILE 22 22 50767 1 . LYS 23 23 50767 1 . LEU 24 24 50767 1 . ILE 25 25 50767 1 . GLU 26 26 50767 1 . LEU 27 27 50767 1 . SER 28 28 50767 1 . ASN 29 29 50767 1 . LYS 30 30 50767 1 . LYS 31 31 50767 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 50767 _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 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 50767 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 50767 _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' . . . . . . . . . . . . . . . . 50767 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50767 _Sample.ID 1 _Sample.Name pepG1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'no salt added' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '50% H2O/50% isoPrOH' _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 pepG1 'natural abundance' . . 1 $entity_1 . . 0.3 . . mM . . . . 50767 1 2 H2O 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 50767 1 3 isoPrOH 'DIMETHYL-D6, 98%' . . . . . . 50 . . '% v/v' . . . . 50767 1 4 EDTA 'natural abundance' . . . . . . 0.01 . . mM . . . . 50767 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 50767 _Sample_condition_list.ID 1 _Sample_condition_list.Name setNMR1 _Sample_condition_list.Details 'no salt added' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 50767 1 pH 4.5 . pH 50767 1 pressure 1 . atm 50767 1 temperature 303 . K 50767 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50767 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50767 1 processing . 50767 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50767 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50767 2 'chemical shift calculation' . 50767 2 'data analysis' . 50767 2 'peak picking' . 50767 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50767 _Software.ID 3 _Software.Type . _Software.Name XPLOR-NIH _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 50767 3 'structure solution' . 50767 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50767 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600cryo _NMR_spectrometer.Details 'cryo-probe TCI (1H,13C,15N)' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 50767 _Experiment_list.ID 1 _Experiment_list.Details ; 1 "2D 1H-1H TOCSY": mixing time 80ms; 2 "2D 1H-1H NOESY": mixing time 80ms; 3 "2D 1H-1H NOESY": mixing time 150ms; 4 "2D 1H-1H NOESY": mixing time 300ms. ; 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 . . . . . . . . . . . . . . . . . 50767 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50767 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50767 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50767 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 50767 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name pepG1-303 _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 water protons . . . . ppm 4.746 internal direct 1 . . . . . 50767 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 50767 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chem-shifts.pepG1 _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' . . . 50767 1 2 '2D 1H-1H NOESY' . . . 50767 1 3 '2D 1H-1H NOESY' . . . 50767 1 4 '2D 1H-1H NOESY' . . . 50767 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 2 $software_2 . . 50767 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET HA H 1 4.098 . . . . . . . . 1 MET HA . 50767 1 2 . 1 . 1 1 1 MET HB2 H 1 2.127 . . . . . . . . 1 MET HB2 . 50767 1 3 . 1 . 1 1 1 MET HB3 H 1 2.127 . . . . . . . . 1 MET HB3 . 50767 1 4 . 1 . 1 1 1 MET HG2 H 1 2.538 . . . . . . . . 1 MET HG2 . 50767 1 5 . 1 . 1 1 1 MET HG3 H 1 2.538 . . . . . . . . 1 MET HG3 . 50767 1 6 . 1 . 1 2 2 ILE H H 1 8.628 . . . . . . . . 2 ILE H . 50767 1 7 . 1 . 1 2 2 ILE HA H 1 4.269 . . . . . . . . 2 ILE HA . 50767 1 8 . 1 . 1 2 2 ILE HB H 1 1.834 . . . . . . . . 2 ILE HB . 50767 1 9 . 1 . 1 2 2 ILE HG12 H 1 1.535 . . . . . . . . 2 ILE HG12 . 50767 1 10 . 1 . 1 2 2 ILE HG13 H 1 1.175 . . . . . . . . 2 ILE HG13 . 50767 1 11 . 1 . 1 2 2 ILE HG21 H 1 0.895 . . . . . . . . 2 ILE HG21 . 50767 1 12 . 1 . 1 2 2 ILE HG22 H 1 0.895 . . . . . . . . 2 ILE HG22 . 50767 1 13 . 1 . 1 2 2 ILE HG23 H 1 0.895 . . . . . . . . 2 ILE HG23 . 50767 1 14 . 1 . 1 2 2 ILE HD11 H 1 0.831 . . . . . . . . 2 ILE HD11 . 50767 1 15 . 1 . 1 2 2 ILE HD12 H 1 0.831 . . . . . . . . 2 ILE HD12 . 50767 1 16 . 1 . 1 2 2 ILE HD13 H 1 0.831 . . . . . . . . 2 ILE HD13 . 50767 1 17 . 1 . 1 3 3 THR H H 1 8.079 . . . . . . . . 3 THR H . 50767 1 18 . 1 . 1 3 3 THR HA H 1 4.597 . . . . . . . . 3 THR HA . 50767 1 19 . 1 . 1 3 3 THR HB H 1 4.536 . . . . . . . . 3 THR HB . 50767 1 20 . 1 . 1 3 3 THR HG21 H 1 1.231 . . . . . . . . 3 THR HG21 . 50767 1 21 . 1 . 1 3 3 THR HG22 H 1 1.231 . . . . . . . . 3 THR HG22 . 50767 1 22 . 1 . 1 3 3 THR HG23 H 1 1.231 . . . . . . . . 3 THR HG23 . 50767 1 23 . 1 . 1 4 4 ILE H H 1 8.815 . . . . . . . . 4 ILE H . 50767 1 24 . 1 . 1 4 4 ILE HA H 1 3.976 . . . . . . . . 4 ILE HA . 50767 1 25 . 1 . 1 4 4 ILE HB H 1 1.934 . . . . . . . . 4 ILE HB . 50767 1 26 . 1 . 1 4 4 ILE HG12 H 1 1.593 . . . . . . . . 4 ILE HG12 . 50767 1 27 . 1 . 1 4 4 ILE HG13 H 1 1.282 . . . . . . . . 4 ILE HG13 . 50767 1 28 . 1 . 1 4 4 ILE HG21 H 1 0.949 . . . . . . . . 4 ILE HG21 . 50767 1 29 . 1 . 1 4 4 ILE HG22 H 1 0.949 . . . . . . . . 4 ILE HG22 . 50767 1 30 . 1 . 1 4 4 ILE HG23 H 1 0.949 . . . . . . . . 4 ILE HG23 . 50767 1 31 . 1 . 1 4 4 ILE HD11 H 1 0.896 . . . . . . . . 4 ILE HD11 . 50767 1 32 . 1 . 1 4 4 ILE HD12 H 1 0.896 . . . . . . . . 4 ILE HD12 . 50767 1 33 . 1 . 1 4 4 ILE HD13 H 1 0.896 . . . . . . . . 4 ILE HD13 . 50767 1 34 . 1 . 1 5 5 SER H H 1 8.097 . . . . . . . . 5 SER H . 50767 1 35 . 1 . 1 5 5 SER HA H 1 4.166 . . . . . . . . 5 SER HA . 50767 1 36 . 1 . 1 5 5 SER HB2 H 1 3.900 . . . . . . . . 5 SER HB2 . 50767 1 37 . 1 . 1 5 5 SER HB3 H 1 3.858 . . . . . . . . 5 SER HB3 . 50767 1 38 . 1 . 1 6 6 THR H H 1 7.801 . . . . . . . . 6 THR H . 50767 1 39 . 1 . 1 6 6 THR HA H 1 4.266 . . . . . . . . 6 THR HA . 50767 1 40 . 1 . 1 6 6 THR HB H 1 4.050 . . . . . . . . 6 THR HB . 50767 1 41 . 1 . 1 6 6 THR HG21 H 1 1.238 . . . . . . . . 6 THR HG21 . 50767 1 42 . 1 . 1 6 6 THR HG22 H 1 1.238 . . . . . . . . 6 THR HG22 . 50767 1 43 . 1 . 1 6 6 THR HG23 H 1 1.238 . . . . . . . . 6 THR HG23 . 50767 1 44 . 1 . 1 7 7 MET H H 1 8.075 . . . . . . . . 7 MET H . 50767 1 45 . 1 . 1 7 7 MET HA H 1 4.247 . . . . . . . . 7 MET HA . 50767 1 46 . 1 . 1 7 7 MET HB2 H 1 2.143 . . . . . . . . 7 MET HB2 . 50767 1 47 . 1 . 1 7 7 MET HB3 H 1 2.230 . . . . . . . . 7 MET HB3 . 50767 1 48 . 1 . 1 7 7 MET HG2 H 1 2.648 . . . . . . . . 7 MET HG2 . 50767 1 49 . 1 . 1 7 7 MET HG3 H 1 2.506 . . . . . . . . 7 MET HG3 . 50767 1 50 . 1 . 1 7 7 MET HE1 H 1 2.012 . . . . . . . . 7 MET HE1 . 50767 1 51 . 1 . 1 7 7 MET HE2 H 1 2.012 . . . . . . . . 7 MET HE2 . 50767 1 52 . 1 . 1 7 7 MET HE3 H 1 2.012 . . . . . . . . 7 MET HE3 . 50767 1 53 . 1 . 1 8 8 LEU H H 1 8.350 . . . . . . . . 8 LEU H . 50767 1 54 . 1 . 1 8 8 LEU HA H 1 4.160 . . . . . . . . 8 LEU HA . 50767 1 55 . 1 . 1 8 8 LEU HB2 H 1 1.860 . . . . . . . . 8 LEU HB2 . 50767 1 56 . 1 . 1 8 8 LEU HB3 H 1 1.803 . . . . . . . . 8 LEU HB3 . 50767 1 57 . 1 . 1 8 8 LEU HG H 1 1.610 . . . . . . . . 8 LEU HG . 50767 1 58 . 1 . 1 8 8 LEU HD11 H 1 0.897 . . . . . . . . 8 LEU HD11 . 50767 1 59 . 1 . 1 8 8 LEU HD12 H 1 0.897 . . . . . . . . 8 LEU HD12 . 50767 1 60 . 1 . 1 8 8 LEU HD13 H 1 0.897 . . . . . . . . 8 LEU HD13 . 50767 1 61 . 1 . 1 8 8 LEU HD21 H 1 0.897 . . . . . . . . 8 LEU HD21 . 50767 1 62 . 1 . 1 8 8 LEU HD22 H 1 0.897 . . . . . . . . 8 LEU HD22 . 50767 1 63 . 1 . 1 8 8 LEU HD23 H 1 0.897 . . . . . . . . 8 LEU HD23 . 50767 1 64 . 1 . 1 9 9 GLN H H 1 8.179 . . . . . . . . 9 GLN H . 50767 1 65 . 1 . 1 9 9 GLN HA H 1 3.933 . . . . . . . . 9 GLN HA . 50767 1 66 . 1 . 1 9 9 GLN HB2 H 1 2.148 . . . . . . . . 9 GLN HB2 . 50767 1 67 . 1 . 1 9 9 GLN HB3 H 1 2.253 . . . . . . . . 9 GLN HB3 . 50767 1 68 . 1 . 1 9 9 GLN HG2 H 1 2.496 . . . . . . . . 9 GLN HG2 . 50767 1 69 . 1 . 1 9 9 GLN HG3 H 1 2.496 . . . . . . . . 9 GLN HG3 . 50767 1 70 . 1 . 1 9 9 GLN HE21 H 1 7.345 . . . . . . . . 9 GLN HE21 . 50767 1 71 . 1 . 1 9 9 GLN HE22 H 1 6.690 . . . . . . . . 9 GLN HE22 . 50767 1 72 . 1 . 1 10 10 PHE H H 1 8.432 . . . . . . . . 10 PHE H . 50767 1 73 . 1 . 1 10 10 PHE HA H 1 4.384 . . . . . . . . 10 PHE HA . 50767 1 74 . 1 . 1 10 10 PHE HB2 H 1 3.212 . . . . . . . . 10 PHE HB2 . 50767 1 75 . 1 . 1 10 10 PHE HB3 H 1 3.269 . . . . . . . . 10 PHE HB3 . 50767 1 76 . 1 . 1 10 10 PHE HD1 H 1 7.211 . . . . . . . . 10 PHE HD1 . 50767 1 77 . 1 . 1 10 10 PHE HD2 H 1 7.211 . . . . . . . . 10 PHE HD2 . 50767 1 78 . 1 . 1 10 10 PHE HE1 H 1 7.188 . . . . . . . . 10 PHE HE1 . 50767 1 79 . 1 . 1 10 10 PHE HE2 H 1 7.188 . . . . . . . . 10 PHE HE2 . 50767 1 80 . 1 . 1 10 10 PHE HZ H 1 7.167 . . . . . . . . 10 PHE HZ . 50767 1 81 . 1 . 1 11 11 GLY H H 1 8.475 . . . . . . . . 11 GLY H . 50767 1 82 . 1 . 1 11 11 GLY HA2 H 1 3.872 . . . . . . . . 11 GLY HA2 . 50767 1 83 . 1 . 1 11 11 GLY HA3 H 1 3.661 . . . . . . . . 11 GLY HA3 . 50767 1 84 . 1 . 1 12 12 LEU H H 1 8.210 . . . . . . . . 12 LEU H . 50767 1 85 . 1 . 1 12 12 LEU HA H 1 4.056 . . . . . . . . 12 LEU HA . 50767 1 86 . 1 . 1 12 12 LEU HB2 H 1 1.926 . . . . . . . . 12 LEU HB2 . 50767 1 87 . 1 . 1 12 12 LEU HB3 H 1 1.860 . . . . . . . . 12 LEU HB3 . 50767 1 88 . 1 . 1 12 12 LEU HG H 1 1.518 . . . . . . . . 12 LEU HG . 50767 1 89 . 1 . 1 12 12 LEU HD11 H 1 0.858 . . . . . . . . 12 LEU HD11 . 50767 1 90 . 1 . 1 12 12 LEU HD12 H 1 0.858 . . . . . . . . 12 LEU HD12 . 50767 1 91 . 1 . 1 12 12 LEU HD13 H 1 0.858 . . . . . . . . 12 LEU HD13 . 50767 1 92 . 1 . 1 12 12 LEU HD21 H 1 0.849 . . . . . . . . 12 LEU HD21 . 50767 1 93 . 1 . 1 12 12 LEU HD22 H 1 0.849 . . . . . . . . 12 LEU HD22 . 50767 1 94 . 1 . 1 12 12 LEU HD23 H 1 0.849 . . . . . . . . 12 LEU HD23 . 50767 1 95 . 1 . 1 13 13 PHE H H 1 8.028 . . . . . . . . 13 PHE H . 50767 1 96 . 1 . 1 13 13 PHE HA H 1 4.169 . . . . . . . . 13 PHE HA . 50767 1 97 . 1 . 1 13 13 PHE HB2 H 1 3.293 . . . . . . . . 13 PHE HB2 . 50767 1 98 . 1 . 1 13 13 PHE HB3 H 1 3.210 . . . . . . . . 13 PHE HB3 . 50767 1 99 . 1 . 1 13 13 PHE HD1 H 1 7.072 . . . . . . . . 13 PHE HD1 . 50767 1 100 . 1 . 1 13 13 PHE HD2 H 1 7.072 . . . . . . . . 13 PHE HD2 . 50767 1 101 . 1 . 1 13 13 PHE HE1 H 1 7.151 . . . . . . . . 13 PHE HE1 . 50767 1 102 . 1 . 1 13 13 PHE HE2 H 1 7.151 . . . . . . . . 13 PHE HE2 . 50767 1 103 . 1 . 1 13 13 PHE HZ H 1 7.125 . . . . . . . . 13 PHE HZ . 50767 1 104 . 1 . 1 14 14 LEU H H 1 8.198 . . . . . . . . 14 LEU H . 50767 1 105 . 1 . 1 14 14 LEU HA H 1 3.689 . . . . . . . . 14 LEU HA . 50767 1 106 . 1 . 1 14 14 LEU HB2 H 1 1.712 . . . . . . . . 14 LEU HB2 . 50767 1 107 . 1 . 1 14 14 LEU HB3 H 1 1.560 . . . . . . . . 14 LEU HB3 . 50767 1 108 . 1 . 1 14 14 LEU HG H 1 1.410 . . . . . . . . 14 LEU HG . 50767 1 109 . 1 . 1 14 14 LEU HD11 H 1 0.756 . . . . . . . . 14 LEU HD11 . 50767 1 110 . 1 . 1 14 14 LEU HD12 H 1 0.756 . . . . . . . . 14 LEU HD12 . 50767 1 111 . 1 . 1 14 14 LEU HD13 H 1 0.756 . . . . . . . . 14 LEU HD13 . 50767 1 112 . 1 . 1 14 14 LEU HD21 H 1 0.756 . . . . . . . . 14 LEU HD21 . 50767 1 113 . 1 . 1 14 14 LEU HD22 H 1 0.756 . . . . . . . . 14 LEU HD22 . 50767 1 114 . 1 . 1 14 14 LEU HD23 H 1 0.756 . . . . . . . . 14 LEU HD23 . 50767 1 115 . 1 . 1 15 15 ILE H H 1 8.011 . . . . . . . . 15 ILE H . 50767 1 116 . 1 . 1 15 15 ILE HA H 1 3.561 . . . . . . . . 15 ILE HA . 50767 1 117 . 1 . 1 15 15 ILE HB H 1 1.955 . . . . . . . . 15 ILE HB . 50767 1 118 . 1 . 1 15 15 ILE HG12 H 1 1.137 . . . . . . . . 15 ILE HG12 . 50767 1 119 . 1 . 1 15 15 ILE HG13 H 1 1.755 . . . . . . . . 15 ILE HG13 . 50767 1 120 . 1 . 1 15 15 ILE HG21 H 1 0.886 . . . . . . . . 15 ILE HG21 . 50767 1 121 . 1 . 1 15 15 ILE HG22 H 1 0.886 . . . . . . . . 15 ILE HG22 . 50767 1 122 . 1 . 1 15 15 ILE HG23 H 1 0.886 . . . . . . . . 15 ILE HG23 . 50767 1 123 . 1 . 1 15 15 ILE HD11 H 1 0.803 . . . . . . . . 15 ILE HD11 . 50767 1 124 . 1 . 1 15 15 ILE HD12 H 1 0.803 . . . . . . . . 15 ILE HD12 . 50767 1 125 . 1 . 1 15 15 ILE HD13 H 1 0.803 . . . . . . . . 15 ILE HD13 . 50767 1 126 . 1 . 1 16 16 ALA H H 1 8.014 . . . . . . . . 16 ALA H . 50767 1 127 . 1 . 1 16 16 ALA HA H 1 4.019 . . . . . . . . 16 ALA HA . 50767 1 128 . 1 . 1 16 16 ALA HB1 H 1 1.441 . . . . . . . . 16 ALA HB1 . 50767 1 129 . 1 . 1 16 16 ALA HB2 H 1 1.441 . . . . . . . . 16 ALA HB2 . 50767 1 130 . 1 . 1 16 16 ALA HB3 H 1 1.441 . . . . . . . . 16 ALA HB3 . 50767 1 131 . 1 . 1 17 17 LEU H H 1 8.317 . . . . . . . . 17 LEU H . 50767 1 132 . 1 . 1 17 17 LEU HA H 1 3.856 . . . . . . . . 17 LEU HA . 50767 1 133 . 1 . 1 17 17 LEU HB2 H 1 1.406 . . . . . . . . 17 LEU HB2 . 50767 1 134 . 1 . 1 17 17 LEU HB3 H 1 1.568 . . . . . . . . 17 LEU HB3 . 50767 1 135 . 1 . 1 17 17 LEU HG H 1 1.283 . . . . . . . . 17 LEU HG . 50767 1 136 . 1 . 1 17 17 LEU HD11 H 1 0.718 . . . . . . . . 17 LEU HD11 . 50767 1 137 . 1 . 1 17 17 LEU HD12 H 1 0.718 . . . . . . . . 17 LEU HD12 . 50767 1 138 . 1 . 1 17 17 LEU HD13 H 1 0.718 . . . . . . . . 17 LEU HD13 . 50767 1 139 . 1 . 1 17 17 LEU HD21 H 1 0.718 . . . . . . . . 17 LEU HD21 . 50767 1 140 . 1 . 1 17 17 LEU HD22 H 1 0.718 . . . . . . . . 17 LEU HD22 . 50767 1 141 . 1 . 1 17 17 LEU HD23 H 1 0.718 . . . . . . . . 17 LEU HD23 . 50767 1 142 . 1 . 1 18 18 ILE H H 1 8.455 . . . . . . . . 18 ILE H . 50767 1 143 . 1 . 1 18 18 ILE HA H 1 3.486 . . . . . . . . 18 ILE HA . 50767 1 144 . 1 . 1 18 18 ILE HB H 1 1.899 . . . . . . . . 18 ILE HB . 50767 1 145 . 1 . 1 18 18 ILE HG13 H 1 1.771 . . . . . . . . 18 ILE HG13 . 50767 1 146 . 1 . 1 18 18 ILE HG21 H 1 0.841 . . . . . . . . 18 ILE HG21 . 50767 1 147 . 1 . 1 18 18 ILE HG22 H 1 0.841 . . . . . . . . 18 ILE HG22 . 50767 1 148 . 1 . 1 18 18 ILE HG23 H 1 0.841 . . . . . . . . 18 ILE HG23 . 50767 1 149 . 1 . 1 18 18 ILE HD11 H 1 0.755 . . . . . . . . 18 ILE HD11 . 50767 1 150 . 1 . 1 18 18 ILE HD12 H 1 0.755 . . . . . . . . 18 ILE HD12 . 50767 1 151 . 1 . 1 18 18 ILE HD13 H 1 0.755 . . . . . . . . 18 ILE HD13 . 50767 1 152 . 1 . 1 19 19 GLY H H 1 8.214 . . . . . . . . 19 GLY H . 50767 1 153 . 1 . 1 19 19 GLY HA2 H 1 3.646 . . . . . . . . 19 GLY HA2 . 50767 1 154 . 1 . 1 19 19 GLY HA3 H 1 3.837 . . . . . . . . 19 GLY HA3 . 50767 1 155 . 1 . 1 20 20 LEU H H 1 7.950 . . . . . . . . 20 LEU H . 50767 1 156 . 1 . 1 20 20 LEU HA H 1 4.073 . . . . . . . . 20 LEU HA . 50767 1 157 . 1 . 1 20 20 LEU HB2 H 1 2.012 . . . . . . . . 20 LEU HB2 . 50767 1 158 . 1 . 1 20 20 LEU HB3 H 1 1.690 . . . . . . . . 20 LEU HB3 . 50767 1 159 . 1 . 1 20 20 LEU HG H 1 1.283 . . . . . . . . 20 LEU HG . 50767 1 160 . 1 . 1 20 20 LEU HD11 H 1 0.893 . . . . . . . . 20 LEU HD11 . 50767 1 161 . 1 . 1 20 20 LEU HD12 H 1 0.893 . . . . . . . . 20 LEU HD12 . 50767 1 162 . 1 . 1 20 20 LEU HD13 H 1 0.893 . . . . . . . . 20 LEU HD13 . 50767 1 163 . 1 . 1 20 20 LEU HD21 H 1 0.883 . . . . . . . . 20 LEU HD21 . 50767 1 164 . 1 . 1 20 20 LEU HD22 H 1 0.883 . . . . . . . . 20 LEU HD22 . 50767 1 165 . 1 . 1 20 20 LEU HD23 H 1 0.883 . . . . . . . . 20 LEU HD23 . 50767 1 166 . 1 . 1 21 21 VAL H H 1 8.263 . . . . . . . . 21 VAL H . 50767 1 167 . 1 . 1 21 21 VAL HA H 1 3.440 . . . . . . . . 21 VAL HA . 50767 1 168 . 1 . 1 21 21 VAL HB H 1 2.248 . . . . . . . . 21 VAL HB . 50767 1 169 . 1 . 1 21 21 VAL HG11 H 1 0.904 . . . . . . . . 21 VAL HG11 . 50767 1 170 . 1 . 1 21 21 VAL HG12 H 1 0.904 . . . . . . . . 21 VAL HG12 . 50767 1 171 . 1 . 1 21 21 VAL HG13 H 1 0.904 . . . . . . . . 21 VAL HG13 . 50767 1 172 . 1 . 1 21 21 VAL HG21 H 1 1.006 . . . . . . . . 21 VAL HG21 . 50767 1 173 . 1 . 1 21 21 VAL HG22 H 1 1.006 . . . . . . . . 21 VAL HG22 . 50767 1 174 . 1 . 1 21 21 VAL HG23 H 1 1.006 . . . . . . . . 21 VAL HG23 . 50767 1 175 . 1 . 1 22 22 ILE H H 1 8.364 . . . . . . . . 22 ILE H . 50767 1 176 . 1 . 1 22 22 ILE HA H 1 3.561 . . . . . . . . 22 ILE HA . 50767 1 177 . 1 . 1 22 22 ILE HB H 1 1.957 . . . . . . . . 22 ILE HB . 50767 1 178 . 1 . 1 22 22 ILE HG12 H 1 1.781 . . . . . . . . 22 ILE HG12 . 50767 1 179 . 1 . 1 22 22 ILE HG13 H 1 1.780 . . . . . . . . 22 ILE HG13 . 50767 1 180 . 1 . 1 22 22 ILE HG21 H 1 0.848 . . . . . . . . 22 ILE HG21 . 50767 1 181 . 1 . 1 22 22 ILE HG22 H 1 0.848 . . . . . . . . 22 ILE HG22 . 50767 1 182 . 1 . 1 22 22 ILE HG23 H 1 0.848 . . . . . . . . 22 ILE HG23 . 50767 1 183 . 1 . 1 22 22 ILE HD11 H 1 0.777 . . . . . . . . 22 ILE HD11 . 50767 1 184 . 1 . 1 22 22 ILE HD12 H 1 0.777 . . . . . . . . 22 ILE HD12 . 50767 1 185 . 1 . 1 22 22 ILE HD13 H 1 0.777 . . . . . . . . 22 ILE HD13 . 50767 1 186 . 1 . 1 23 23 LYS H H 1 7.913 . . . . . . . . 23 LYS H . 50767 1 187 . 1 . 1 23 23 LYS HA H 1 3.987 . . . . . . . . 23 LYS HA . 50767 1 188 . 1 . 1 23 23 LYS HB2 H 1 2.025 . . . . . . . . 23 LYS HB2 . 50767 1 189 . 1 . 1 23 23 LYS HB3 H 1 1.883 . . . . . . . . 23 LYS HB3 . 50767 1 190 . 1 . 1 23 23 LYS HG2 H 1 1.443 . . . . . . . . 23 LYS HG2 . 50767 1 191 . 1 . 1 23 23 LYS HG3 H 1 1.443 . . . . . . . . 23 LYS HG3 . 50767 1 192 . 1 . 1 23 23 LYS HD2 H 1 1.614 . . . . . . . . 23 LYS HD2 . 50767 1 193 . 1 . 1 23 23 LYS HD3 H 1 1.680 . . . . . . . . 23 LYS HD3 . 50767 1 194 . 1 . 1 23 23 LYS HE2 H 1 2.887 . . . . . . . . 23 LYS HE2 . 50767 1 195 . 1 . 1 23 23 LYS HE3 H 1 2.887 . . . . . . . . 23 LYS HE3 . 50767 1 196 . 1 . 1 24 24 LEU H H 1 8.406 . . . . . . . . 24 LEU H . 50767 1 197 . 1 . 1 24 24 LEU HA H 1 4.005 . . . . . . . . 24 LEU HA . 50767 1 198 . 1 . 1 24 24 LEU HB2 H 1 2.026 . . . . . . . . 24 LEU HB2 . 50767 1 199 . 1 . 1 24 24 LEU HB3 H 1 1.906 . . . . . . . . 24 LEU HB3 . 50767 1 200 . 1 . 1 24 24 LEU HG H 1 1.443 . . . . . . . . 24 LEU HG . 50767 1 201 . 1 . 1 24 24 LEU HD11 H 1 0.814 . . . . . . . . 24 LEU HD11 . 50767 1 202 . 1 . 1 24 24 LEU HD12 H 1 0.814 . . . . . . . . 24 LEU HD12 . 50767 1 203 . 1 . 1 24 24 LEU HD13 H 1 0.814 . . . . . . . . 24 LEU HD13 . 50767 1 204 . 1 . 1 24 24 LEU HD21 H 1 0.814 . . . . . . . . 24 LEU HD21 . 50767 1 205 . 1 . 1 24 24 LEU HD22 H 1 0.814 . . . . . . . . 24 LEU HD22 . 50767 1 206 . 1 . 1 24 24 LEU HD23 H 1 0.814 . . . . . . . . 24 LEU HD23 . 50767 1 207 . 1 . 1 25 25 ILE H H 1 8.490 . . . . . . . . 25 ILE H . 50767 1 208 . 1 . 1 25 25 ILE HA H 1 3.594 . . . . . . . . 25 ILE HA . 50767 1 209 . 1 . 1 25 25 ILE HB H 1 2.030 . . . . . . . . 25 ILE HB . 50767 1 210 . 1 . 1 25 25 ILE HG12 H 1 1.440 . . . . . . . . 25 ILE HG12 . 50767 1 211 . 1 . 1 25 25 ILE HG21 H 1 0.848 . . . . . . . . 25 ILE HG21 . 50767 1 212 . 1 . 1 25 25 ILE HG22 H 1 0.848 . . . . . . . . 25 ILE HG22 . 50767 1 213 . 1 . 1 25 25 ILE HG23 H 1 0.848 . . . . . . . . 25 ILE HG23 . 50767 1 214 . 1 . 1 25 25 ILE HD11 H 1 0.779 . . . . . . . . 25 ILE HD11 . 50767 1 215 . 1 . 1 25 25 ILE HD12 H 1 0.779 . . . . . . . . 25 ILE HD12 . 50767 1 216 . 1 . 1 25 25 ILE HD13 H 1 0.779 . . . . . . . . 25 ILE HD13 . 50767 1 217 . 1 . 1 26 26 GLU H H 1 8.468 . . . . . . . . 26 GLU H . 50767 1 218 . 1 . 1 26 26 GLU HA H 1 4.000 . . . . . . . . 26 GLU HA . 50767 1 219 . 1 . 1 26 26 GLU HB2 H 1 2.049 . . . . . . . . 26 GLU HB2 . 50767 1 220 . 1 . 1 26 26 GLU HB3 H 1 2.681 . . . . . . . . 26 GLU HB3 . 50767 1 221 . 1 . 1 26 26 GLU HG2 H 1 2.317 . . . . . . . . 26 GLU HG2 . 50767 1 222 . 1 . 1 26 26 GLU HG3 H 1 2.317 . . . . . . . . 26 GLU HG3 . 50767 1 223 . 1 . 1 27 27 LEU H H 1 8.272 . . . . . . . . 27 LEU H . 50767 1 224 . 1 . 1 27 27 LEU HA H 1 4.130 . . . . . . . . 27 LEU HA . 50767 1 225 . 1 . 1 27 27 LEU HB2 H 1 1.861 . . . . . . . . 27 LEU HB2 . 50767 1 226 . 1 . 1 27 27 LEU HB3 H 1 1.861 . . . . . . . . 27 LEU HB3 . 50767 1 227 . 1 . 1 27 27 LEU HG H 1 1.608 . . . . . . . . 27 LEU HG . 50767 1 228 . 1 . 1 27 27 LEU HD11 H 1 0.872 . . . . . . . . 27 LEU HD11 . 50767 1 229 . 1 . 1 27 27 LEU HD12 H 1 0.872 . . . . . . . . 27 LEU HD12 . 50767 1 230 . 1 . 1 27 27 LEU HD13 H 1 0.872 . . . . . . . . 27 LEU HD13 . 50767 1 231 . 1 . 1 27 27 LEU HD21 H 1 0.872 . . . . . . . . 27 LEU HD21 . 50767 1 232 . 1 . 1 27 27 LEU HD22 H 1 0.872 . . . . . . . . 27 LEU HD22 . 50767 1 233 . 1 . 1 27 27 LEU HD23 H 1 0.872 . . . . . . . . 27 LEU HD23 . 50767 1 234 . 1 . 1 28 28 SER H H 1 8.272 . . . . . . . . 28 SER H . 50767 1 235 . 1 . 1 28 28 SER HA H 1 4.130 . . . . . . . . 28 SER HA . 50767 1 236 . 1 . 1 28 28 SER HB2 H 1 4.000 . . . . . . . . 28 SER HB2 . 50767 1 237 . 1 . 1 28 28 SER HB3 H 1 3.947 . . . . . . . . 28 SER HB3 . 50767 1 238 . 1 . 1 29 29 ASN H H 1 7.835 . . . . . . . . 29 ASN H . 50767 1 239 . 1 . 1 29 29 ASN HA H 1 4.651 . . . . . . . . 29 ASN HA . 50767 1 240 . 1 . 1 29 29 ASN HB2 H 1 2.775 . . . . . . . . 29 ASN HB2 . 50767 1 241 . 1 . 1 29 29 ASN HB3 H 1 2.851 . . . . . . . . 29 ASN HB3 . 50767 1 242 . 1 . 1 29 29 ASN HD21 H 1 7.613 . . . . . . . . 29 ASN HD21 . 50767 1 243 . 1 . 1 29 29 ASN HD22 H 1 6.830 . . . . . . . . 29 ASN HD22 . 50767 1 244 . 1 . 1 30 30 LYS H H 1 7.967 . . . . . . . . 30 LYS H . 50767 1 245 . 1 . 1 30 30 LYS HA H 1 4.254 . . . . . . . . 30 LYS HA . 50767 1 246 . 1 . 1 30 30 LYS HB2 H 1 1.911 . . . . . . . . 30 LYS HB2 . 50767 1 247 . 1 . 1 30 30 LYS HB3 H 1 1.838 . . . . . . . . 30 LYS HB3 . 50767 1 248 . 1 . 1 30 30 LYS HG2 H 1 1.482 . . . . . . . . 30 LYS HG2 . 50767 1 249 . 1 . 1 30 30 LYS HG3 H 1 1.457 . . . . . . . . 30 LYS HG3 . 50767 1 250 . 1 . 1 30 30 LYS HD2 H 1 1.614 . . . . . . . . 30 LYS HD2 . 50767 1 251 . 1 . 1 30 30 LYS HD3 H 1 1.680 . . . . . . . . 30 LYS HD3 . 50767 1 252 . 1 . 1 30 30 LYS HE2 H 1 2.976 . . . . . . . . 30 LYS HE2 . 50767 1 253 . 1 . 1 30 30 LYS HE3 H 1 2.976 . . . . . . . . 30 LYS HE3 . 50767 1 254 . 1 . 1 30 30 LYS HZ1 H 1 7.018 . . . . . . . . 30 LYS HZ1 . 50767 1 255 . 1 . 1 30 30 LYS HZ2 H 1 7.018 . . . . . . . . 30 LYS HZ2 . 50767 1 256 . 1 . 1 30 30 LYS HZ3 H 1 7.018 . . . . . . . . 30 LYS HZ3 . 50767 1 257 . 1 . 1 31 31 LYS H H 1 7.992 . . . . . . . . 31 LYS H . 50767 1 258 . 1 . 1 31 31 LYS HA H 1 4.257 . . . . . . . . 31 LYS HA . 50767 1 259 . 1 . 1 31 31 LYS HB2 H 1 1.845 . . . . . . . . 31 LYS HB2 . 50767 1 260 . 1 . 1 31 31 LYS HB3 H 1 1.779 . . . . . . . . 31 LYS HB3 . 50767 1 261 . 1 . 1 31 31 LYS HG2 H 1 1.474 . . . . . . . . 31 LYS HG2 . 50767 1 262 . 1 . 1 31 31 LYS HG3 H 1 1.453 . . . . . . . . 31 LYS HG3 . 50767 1 263 . 1 . 1 31 31 LYS HD2 H 1 1.672 . . . . . . . . 31 LYS HD2 . 50767 1 264 . 1 . 1 31 31 LYS HD3 H 1 1.672 . . . . . . . . 31 LYS HD3 . 50767 1 265 . 1 . 1 31 31 LYS HE2 H 1 2.976 . . . . . . . . 31 LYS HE2 . 50767 1 266 . 1 . 1 31 31 LYS HE3 H 1 2.976 . . . . . . . . 31 LYS HE3 . 50767 1 267 . 1 . 1 31 31 LYS HZ1 H 1 7.441 . . . . . . . . 31 LYS HZ1 . 50767 1 268 . 1 . 1 31 31 LYS HZ2 H 1 7.441 . . . . . . . . 31 LYS HZ2 . 50767 1 269 . 1 . 1 31 31 LYS HZ3 H 1 7.441 . . . . . . . . 31 LYS HZ3 . 50767 1 stop_ save_