data_25857 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25857 _Entry.Title ; NMR Solution Structure of Lacticin Q and Aureocin A53 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-10-22 _Entry.Accession_date 2015-10-22 _Entry.Last_release_date 2016-02-15 _Entry.Original_release_date 2016-02-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.97 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Jeella Acedo . Z. . . 25857 2 Marco 'van Belkum' . J . . 25857 3 Christopher Lohans . T. . . 25857 4 Kaitlyn Towle . M. . . 25857 5 Mark Miskolzie . . . . 25857 6 John Vederas . C. . . 25857 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25857 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'NMR solution structure' . 25857 'antimicrobial peptide' . 25857 bacteriocin . 25857 'leaderless bacteriocin' . 25857 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25857 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 403 25857 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 . . 2016-02-15 . original BMRB . 25857 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25858 'Lacticin Q' 25857 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25857 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26771761 _Citation.Full_citation . _Citation.Title ; Nuclear Magnetic Resonance Solution Structures of Lacticin Q and Aureocin A53 Reveal a Structural Motif Conserved among Leaderless Bacteriocins with Broad-Spectrum Activity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 55 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 733 _Citation.Page_last 742 _Citation.Year 2016 _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 Jeella Acedo . Z. . . 25857 1 2 Marco 'van Belkum' . J . . 25857 1 3 Christopher Lohans . T. . . 25857 1 4 Kaitlyn Towle . M. . . 25857 1 5 Mark Miskolzie . . . . 25857 1 6 John Vederas . C. . . 25857 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25857 _Assembly.ID 1 _Assembly.Name 'Aureocin A53' _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 'Aureocin A53' 1 $Aureocin_A53 A . yes native no no . . . 25857 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Aureocin_A53 _Entity.Sf_category entity _Entity.Sf_framecode Aureocin_A53 _Entity.Entry_ID 25857 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Aureocin_A53 _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 ; MSWLNFLKYIAKYGKKAVSA AWKYKGKVLEWLNVGPTLEW VWQKLKKIAGL ; _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 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5994.296 _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 1 MET . 25857 1 2 2 SER . 25857 1 3 3 TRP . 25857 1 4 4 LEU . 25857 1 5 5 ASN . 25857 1 6 6 PHE . 25857 1 7 7 LEU . 25857 1 8 8 LYS . 25857 1 9 9 TYR . 25857 1 10 10 ILE . 25857 1 11 11 ALA . 25857 1 12 12 LYS . 25857 1 13 13 TYR . 25857 1 14 14 GLY . 25857 1 15 15 LYS . 25857 1 16 16 LYS . 25857 1 17 17 ALA . 25857 1 18 18 VAL . 25857 1 19 19 SER . 25857 1 20 20 ALA . 25857 1 21 21 ALA . 25857 1 22 22 TRP . 25857 1 23 23 LYS . 25857 1 24 24 TYR . 25857 1 25 25 LYS . 25857 1 26 26 GLY . 25857 1 27 27 LYS . 25857 1 28 28 VAL . 25857 1 29 29 LEU . 25857 1 30 30 GLU . 25857 1 31 31 TRP . 25857 1 32 32 LEU . 25857 1 33 33 ASN . 25857 1 34 34 VAL . 25857 1 35 35 GLY . 25857 1 36 36 PRO . 25857 1 37 37 THR . 25857 1 38 38 LEU . 25857 1 39 39 GLU . 25857 1 40 40 TRP . 25857 1 41 41 VAL . 25857 1 42 42 TRP . 25857 1 43 43 GLN . 25857 1 44 44 LYS . 25857 1 45 45 LEU . 25857 1 46 46 LYS . 25857 1 47 47 LYS . 25857 1 48 48 ILE . 25857 1 49 49 ALA . 25857 1 50 50 GLY . 25857 1 51 51 LEU . 25857 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 25857 1 . SER 2 2 25857 1 . TRP 3 3 25857 1 . LEU 4 4 25857 1 . ASN 5 5 25857 1 . PHE 6 6 25857 1 . LEU 7 7 25857 1 . LYS 8 8 25857 1 . TYR 9 9 25857 1 . ILE 10 10 25857 1 . ALA 11 11 25857 1 . LYS 12 12 25857 1 . TYR 13 13 25857 1 . GLY 14 14 25857 1 . LYS 15 15 25857 1 . LYS 16 16 25857 1 . ALA 17 17 25857 1 . VAL 18 18 25857 1 . SER 19 19 25857 1 . ALA 20 20 25857 1 . ALA 21 21 25857 1 . TRP 22 22 25857 1 . LYS 23 23 25857 1 . TYR 24 24 25857 1 . LYS 25 25 25857 1 . GLY 26 26 25857 1 . LYS 27 27 25857 1 . VAL 28 28 25857 1 . LEU 29 29 25857 1 . GLU 30 30 25857 1 . TRP 31 31 25857 1 . LEU 32 32 25857 1 . ASN 33 33 25857 1 . VAL 34 34 25857 1 . GLY 35 35 25857 1 . PRO 36 36 25857 1 . THR 37 37 25857 1 . LEU 38 38 25857 1 . GLU 39 39 25857 1 . TRP 40 40 25857 1 . VAL 41 41 25857 1 . TRP 42 42 25857 1 . GLN 43 43 25857 1 . LYS 44 44 25857 1 . LEU 45 45 25857 1 . LYS 46 46 25857 1 . LYS 47 47 25857 1 . ILE 48 48 25857 1 . ALA 49 49 25857 1 . GLY 50 50 25857 1 . LEU 51 51 25857 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 25857 _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 $Aureocin_A53 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria Eubacteria Staphylococcus aureus . . . . . . . . . . . . . 25857 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 25857 _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 $Aureocin_A53 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-SUMO . . . 25857 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25857 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'Aureocin A53' 'natural abundance' . . 1 $Aureocin_A53 . . 1 . . mM . . . . 25857 1 2 DSS 'natural abundance' . . . . . . 0.01 . . '% w/v' . . . . 25857 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25857 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25857 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 25857 _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 'ionic strength' 0 . M 25857 1 pH 7 . pH 25857 1 pressure 1 . atm 25857 1 temperature 273 . K 25857 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25857 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25857 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25857 1 'structure solution' 25857 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25857 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model vNMRJ _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 25857 _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 spectrometer_1 Varian vNMRJ . 700 . . . 25857 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 25857 _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 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25857 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25857 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25857 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25857 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25857 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25857 _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 $chemical_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' . . . 25857 1 2 '2D 1H-1H NOESY' . . . 25857 1 3 '2D DQF-COSY' . . . 25857 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.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 4.2499 0.0200 . 1 . . . . 1 MET HA . 25857 1 2 . 1 1 1 1 MET HB2 H 1 2.2893 0.0200 . 2 . . . . 1 MET HB2 . 25857 1 3 . 1 1 1 1 MET HB3 H 1 2.1258 0.0200 . 2 . . . . 1 MET HB3 . 25857 1 4 . 1 1 1 1 MET HG2 H 1 2.5790 0.0200 . 2 . . . . 1 MET HG2 . 25857 1 5 . 1 1 1 1 MET HG3 H 1 2.6981 0.0200 . 2 . . . . 1 MET HG3 . 25857 1 6 . 1 1 2 2 SER H H 1 8.7726 0.0200 . 1 . . . . 2 SER H . 25857 1 7 . 1 1 2 2 SER HA H 1 4.8848 0.0200 . 1 . . . . 2 SER HA . 25857 1 8 . 1 1 2 2 SER HB2 H 1 3.9843 0.0200 . 2 . . . . 2 SER HB2 . 25857 1 9 . 1 1 2 2 SER HB3 H 1 4.3740 0.0200 . 2 . . . . 2 SER HB3 . 25857 1 10 . 1 1 3 3 TRP H H 1 8.9659 0.0200 . 1 . . . . 3 TRP H . 25857 1 11 . 1 1 3 3 TRP HA H 1 4.4582 0.0200 . 1 . . . . 3 TRP HA . 25857 1 12 . 1 1 3 3 TRP HB2 H 1 3.1990 0.0200 . 2 . . . . 3 TRP HB2 . 25857 1 13 . 1 1 3 3 TRP HB3 H 1 3.2762 0.0200 . 2 . . . . 3 TRP HB3 . 25857 1 14 . 1 1 3 3 TRP HD1 H 1 7.1003 0.0200 . 1 . . . . 3 TRP HD1 . 25857 1 15 . 1 1 3 3 TRP HE1 H 1 9.0933 0.0200 . 1 . . . . 3 TRP HE1 . 25857 1 16 . 1 1 3 3 TRP HE3 H 1 7.2209 0.0200 . 1 . . . . 3 TRP HE3 . 25857 1 17 . 1 1 3 3 TRP HZ2 H 1 4.8923 0.0200 . 1 . . . . 3 TRP HZ2 . 25857 1 18 . 1 1 3 3 TRP HZ3 H 1 6.7482 0.0200 . 1 . . . . 3 TRP HZ3 . 25857 1 19 . 1 1 3 3 TRP HH2 H 1 6.2928 0.0200 . 1 . . . . 3 TRP HH2 . 25857 1 20 . 1 1 4 4 LEU H H 1 8.3363 0.0200 . 1 . . . . 4 LEU H . 25857 1 21 . 1 1 4 4 LEU HA H 1 3.8165 0.0200 . 1 . . . . 4 LEU HA . 25857 1 22 . 1 1 4 4 LEU HB2 H 1 1.7599 0.0200 . 2 . . . . 4 LEU HB2 . 25857 1 23 . 1 1 4 4 LEU HB3 H 1 1.5158 0.0200 . 2 . . . . 4 LEU HB3 . 25857 1 24 . 1 1 4 4 LEU HG H 1 1.8476 0.0200 . 1 . . . . 4 LEU HG . 25857 1 25 . 1 1 4 4 LEU HD11 H 1 1.0318 0.0200 . 2 . . . . 4 LEU HD11 . 25857 1 26 . 1 1 4 4 LEU HD12 H 1 1.0318 0.0200 . 2 . . . . 4 LEU HD11 . 25857 1 27 . 1 1 4 4 LEU HD13 H 1 1.0318 0.0200 . 2 . . . . 4 LEU HD11 . 25857 1 28 . 1 1 4 4 LEU HD21 H 1 0.9803 0.0200 . 2 . . . . 4 LEU HD21 . 25857 1 29 . 1 1 4 4 LEU HD22 H 1 0.9803 0.0200 . 2 . . . . 4 LEU HD21 . 25857 1 30 . 1 1 4 4 LEU HD23 H 1 0.9803 0.0200 . 2 . . . . 4 LEU HD21 . 25857 1 31 . 1 1 5 5 ASN H H 1 7.8152 0.0200 . 1 . . . . 5 ASN H . 25857 1 32 . 1 1 5 5 ASN HA H 1 4.5147 0.0200 . 1 . . . . 5 ASN HA . 25857 1 33 . 1 1 5 5 ASN HB2 H 1 3.0320 0.0200 . 2 . . . . 5 ASN HB2 . 25857 1 34 . 1 1 5 5 ASN HB3 H 1 2.7645 0.0200 . 2 . . . . 5 ASN HB3 . 25857 1 35 . 1 1 5 5 ASN HD21 H 1 7.7490 0.0200 . 2 . . . . 5 ASN HD21 . 25857 1 36 . 1 1 5 5 ASN HD22 H 1 7.1223 0.0200 . 2 . . . . 5 ASN HD22 . 25857 1 37 . 1 1 6 6 PHE H H 1 8.5036 0.0200 . 1 . . . . 6 PHE H . 25857 1 38 . 1 1 6 6 PHE HA H 1 4.2967 0.0200 . 1 . . . . 6 PHE HA . 25857 1 39 . 1 1 6 6 PHE HB2 H 1 3.2414 0.0200 . 2 . . . . 6 PHE HB2 . 25857 1 40 . 1 1 6 6 PHE HB3 H 1 3.2016 0.0200 . 2 . . . . 6 PHE HB3 . 25857 1 41 . 1 1 7 7 LEU H H 1 8.1105 0.0200 . 1 . . . . 7 LEU H . 25857 1 42 . 1 1 7 7 LEU HA H 1 3.4633 0.0200 . 1 . . . . 7 LEU HA . 25857 1 43 . 1 1 7 7 LEU HB2 H 1 1.4659 0.0200 . 2 . . . . 7 LEU HB2 . 25857 1 44 . 1 1 7 7 LEU HB3 H 1 1.0713 0.0200 . 2 . . . . 7 LEU HB3 . 25857 1 45 . 1 1 7 7 LEU HG H 1 0.5227 0.0200 . 1 . . . . 7 LEU HG . 25857 1 46 . 1 1 7 7 LEU HD11 H 1 0.3786 0.0200 . 2 . . . . 7 LEU HD11 . 25857 1 47 . 1 1 7 7 LEU HD12 H 1 0.3786 0.0200 . 2 . . . . 7 LEU HD11 . 25857 1 48 . 1 1 7 7 LEU HD13 H 1 0.3786 0.0200 . 2 . . . . 7 LEU HD11 . 25857 1 49 . 1 1 7 7 LEU HD21 H 1 0.1099 0.0200 . 2 . . . . 7 LEU HD21 . 25857 1 50 . 1 1 7 7 LEU HD22 H 1 0.1099 0.0200 . 2 . . . . 7 LEU HD21 . 25857 1 51 . 1 1 7 7 LEU HD23 H 1 0.1099 0.0200 . 2 . . . . 7 LEU HD21 . 25857 1 52 . 1 1 8 8 LYS H H 1 7.3904 0.0200 . 1 . . . . 8 LYS H . 25857 1 53 . 1 1 8 8 LYS HA H 1 3.8843 0.0200 . 1 . . . . 8 LYS HA . 25857 1 54 . 1 1 8 8 LYS HB2 H 1 1.8557 0.0200 . 2 . . . . 8 LYS HB2 . 25857 1 55 . 1 1 8 8 LYS HB3 H 1 1.8557 0.0200 . 2 . . . . 8 LYS HB3 . 25857 1 56 . 1 1 8 8 LYS HG2 H 1 1.5744 0.0200 . 2 . . . . 8 LYS HG2 . 25857 1 57 . 1 1 8 8 LYS HG3 H 1 1.3937 0.0200 . 2 . . . . 8 LYS HG3 . 25857 1 58 . 1 1 8 8 LYS HD2 H 1 1.6739 0.0200 . 2 . . . . 8 LYS HD2 . 25857 1 59 . 1 1 8 8 LYS HD3 H 1 1.6743 0.0200 . 2 . . . . 8 LYS HD3 . 25857 1 60 . 1 1 8 8 LYS HE2 H 1 2.9479 0.0200 . 2 . . . . 8 LYS HE2 . 25857 1 61 . 1 1 8 8 LYS HE3 H 1 2.9466 0.0200 . 2 . . . . 8 LYS HE3 . 25857 1 62 . 1 1 9 9 TYR H H 1 7.7839 0.0200 . 1 . . . . 9 TYR H . 25857 1 63 . 1 1 9 9 TYR HA H 1 4.0103 0.0200 . 1 . . . . 9 TYR HA . 25857 1 64 . 1 1 9 9 TYR HB2 H 1 3.1812 0.0200 . 2 . . . . 9 TYR HB2 . 25857 1 65 . 1 1 9 9 TYR HB3 H 1 3.0969 0.0200 . 2 . . . . 9 TYR HB3 . 25857 1 66 . 1 1 9 9 TYR HD1 H 1 6.9390 0.0200 . 3 . . . . 9 TYR HD1 . 25857 1 67 . 1 1 9 9 TYR HD2 H 1 6.9400 0.0200 . 3 . . . . 9 TYR HD2 . 25857 1 68 . 1 1 9 9 TYR HE1 H 1 6.8410 0.0200 . 3 . . . . 9 TYR HE1 . 25857 1 69 . 1 1 9 9 TYR HE2 H 1 6.8372 0.0200 . 3 . . . . 9 TYR HE2 . 25857 1 70 . 1 1 10 10 ILE H H 1 7.6732 0.0200 . 1 . . . . 10 ILE H . 25857 1 71 . 1 1 10 10 ILE HA H 1 3.5792 0.0200 . 1 . . . . 10 ILE HA . 25857 1 72 . 1 1 10 10 ILE HB H 1 1.5648 0.0200 . 1 . . . . 10 ILE HB . 25857 1 73 . 1 1 10 10 ILE HG12 H 1 0.9444 0.0200 . 2 . . . . 10 ILE HG12 . 25857 1 74 . 1 1 10 10 ILE HG13 H 1 0.8145 0.0200 . 2 . . . . 10 ILE HG13 . 25857 1 75 . 1 1 10 10 ILE HG21 H 1 0.4032 0.0200 . 1 . . . . 10 ILE HG21 . 25857 1 76 . 1 1 10 10 ILE HG22 H 1 0.4032 0.0200 . 1 . . . . 10 ILE HG21 . 25857 1 77 . 1 1 10 10 ILE HG23 H 1 0.4032 0.0200 . 1 . . . . 10 ILE HG21 . 25857 1 78 . 1 1 10 10 ILE HD11 H 1 0.4715 0.0200 . 1 . . . . 10 ILE HD11 . 25857 1 79 . 1 1 10 10 ILE HD12 H 1 0.4715 0.0200 . 1 . . . . 10 ILE HD11 . 25857 1 80 . 1 1 10 10 ILE HD13 H 1 0.4715 0.0200 . 1 . . . . 10 ILE HD11 . 25857 1 81 . 1 1 11 11 ALA H H 1 7.0128 0.0200 . 1 . . . . 11 ALA H . 25857 1 82 . 1 1 11 11 ALA HA H 1 3.6446 0.0200 . 1 . . . . 11 ALA HA . 25857 1 83 . 1 1 11 11 ALA HB1 H 1 1.3117 0.0200 . 1 . . . . 11 ALA HB1 . 25857 1 84 . 1 1 11 11 ALA HB2 H 1 1.3117 0.0200 . 1 . . . . 11 ALA HB1 . 25857 1 85 . 1 1 11 11 ALA HB3 H 1 1.3117 0.0200 . 1 . . . . 11 ALA HB1 . 25857 1 86 . 1 1 12 12 LYS H H 1 7.1000 0.0200 . 1 . . . . 12 LYS H . 25857 1 87 . 1 1 12 12 LYS HA H 1 3.9251 0.0200 . 1 . . . . 12 LYS HA . 25857 1 88 . 1 1 12 12 LYS HB2 H 1 1.2991 0.0200 . 2 . . . . 12 LYS HB2 . 25857 1 89 . 1 1 12 12 LYS HB3 H 1 1.4013 0.0200 . 2 . . . . 12 LYS HB3 . 25857 1 90 . 1 1 12 12 LYS HG2 H 1 0.5742 0.0200 . 2 . . . . 12 LYS HG2 . 25857 1 91 . 1 1 12 12 LYS HG3 H 1 -0.2910 0.0200 . 2 . . . . 12 LYS HG3 . 25857 1 92 . 1 1 12 12 LYS HD2 H 1 1.0905 0.0200 . 2 . . . . 12 LYS HD2 . 25857 1 93 . 1 1 12 12 LYS HD3 H 1 1.0913 0.0200 . 2 . . . . 12 LYS HD3 . 25857 1 94 . 1 1 12 12 LYS HE2 H 1 2.5015 0.0200 . 2 . . . . 12 LYS HE2 . 25857 1 95 . 1 1 12 12 LYS HE3 H 1 2.2637 0.0200 . 2 . . . . 12 LYS HE3 . 25857 1 96 . 1 1 13 13 TYR H H 1 7.7152 0.0200 . 1 . . . . 13 TYR H . 25857 1 97 . 1 1 13 13 TYR HA H 1 4.5404 0.0200 . 1 . . . . 13 TYR HA . 25857 1 98 . 1 1 13 13 TYR HB2 H 1 3.1144 0.0200 . 2 . . . . 13 TYR HB2 . 25857 1 99 . 1 1 13 13 TYR HB3 H 1 2.2077 0.0200 . 2 . . . . 13 TYR HB3 . 25857 1 100 . 1 1 13 13 TYR HD1 H 1 6.2236 0.0200 . 3 . . . . 13 TYR HD1 . 25857 1 101 . 1 1 13 13 TYR HD2 H 1 6.2248 0.0200 . 3 . . . . 13 TYR HD2 . 25857 1 102 . 1 1 13 13 TYR HE1 H 1 6.0725 0.0200 . 3 . . . . 13 TYR HE1 . 25857 1 103 . 1 1 13 13 TYR HE2 H 1 6.0732 0.0200 . 3 . . . . 13 TYR HE2 . 25857 1 104 . 1 1 14 14 GLY H H 1 7.4721 0.0200 . 1 . . . . 14 GLY H . 25857 1 105 . 1 1 14 14 GLY HA2 H 1 4.5813 0.0200 . 2 . . . . 14 GLY HA2 . 25857 1 106 . 1 1 14 14 GLY HA3 H 1 3.8812 0.0200 . 2 . . . . 14 GLY HA3 . 25857 1 107 . 1 1 15 15 LYS H H 1 8.4961 0.0200 . 1 . . . . 15 LYS H . 25857 1 108 . 1 1 15 15 LYS HA H 1 3.9976 0.0200 . 1 . . . . 15 LYS HA . 25857 1 109 . 1 1 15 15 LYS HB2 H 1 1.9003 0.0200 . 2 . . . . 15 LYS HB2 . 25857 1 110 . 1 1 15 15 LYS HB3 H 1 1.9003 0.0200 . 2 . . . . 15 LYS HB3 . 25857 1 111 . 1 1 15 15 LYS HG2 H 1 1.5256 0.0200 . 2 . . . . 15 LYS HG2 . 25857 1 112 . 1 1 15 15 LYS HG3 H 1 1.5956 0.0200 . 2 . . . . 15 LYS HG3 . 25857 1 113 . 1 1 15 15 LYS HD2 H 1 1.7320 0.0200 . 2 . . . . 15 LYS HD2 . 25857 1 114 . 1 1 15 15 LYS HD3 H 1 1.7320 0.0200 . 2 . . . . 15 LYS HD3 . 25857 1 115 . 1 1 15 15 LYS HE2 H 1 3.0235 0.0200 . 2 . . . . 15 LYS HE2 . 25857 1 116 . 1 1 15 15 LYS HE3 H 1 3.0235 0.0200 . 2 . . . . 15 LYS HE3 . 25857 1 117 . 1 1 16 16 LYS H H 1 8.8047 0.0200 . 1 . . . . 16 LYS H . 25857 1 118 . 1 1 16 16 LYS HA H 1 4.2055 0.0200 . 1 . . . . 16 LYS HA . 25857 1 119 . 1 1 16 16 LYS HB2 H 1 2.0037 0.0200 . 2 . . . . 16 LYS HB2 . 25857 1 120 . 1 1 16 16 LYS HB3 H 1 1.9053 0.0200 . 2 . . . . 16 LYS HB3 . 25857 1 121 . 1 1 16 16 LYS HG2 H 1 1.6553 0.0200 . 2 . . . . 16 LYS HG2 . 25857 1 122 . 1 1 16 16 LYS HG3 H 1 1.5294 0.0200 . 2 . . . . 16 LYS HG3 . 25857 1 123 . 1 1 16 16 LYS HD2 H 1 1.7930 0.0200 . 2 . . . . 16 LYS HD2 . 25857 1 124 . 1 1 16 16 LYS HD3 H 1 1.7930 0.0200 . 2 . . . . 16 LYS HD3 . 25857 1 125 . 1 1 16 16 LYS HE2 H 1 3.0720 0.0200 . 2 . . . . 16 LYS HE2 . 25857 1 126 . 1 1 16 16 LYS HE3 H 1 3.0720 0.0200 . 2 . . . . 16 LYS HE3 . 25857 1 127 . 1 1 17 17 ALA H H 1 7.4409 0.0200 . 1 . . . . 17 ALA H . 25857 1 128 . 1 1 17 17 ALA HA H 1 4.2396 0.0200 . 1 . . . . 17 ALA HA . 25857 1 129 . 1 1 17 17 ALA HB1 H 1 1.5159 0.0200 . 1 . . . . 17 ALA HB1 . 25857 1 130 . 1 1 17 17 ALA HB2 H 1 1.5159 0.0200 . 1 . . . . 17 ALA HB1 . 25857 1 131 . 1 1 17 17 ALA HB3 H 1 1.5159 0.0200 . 1 . . . . 17 ALA HB1 . 25857 1 132 . 1 1 18 18 VAL H H 1 7.2855 0.0200 . 1 . . . . 18 VAL H . 25857 1 133 . 1 1 18 18 VAL HA H 1 3.5277 0.0200 . 1 . . . . 18 VAL HA . 25857 1 134 . 1 1 18 18 VAL HB H 1 2.1673 0.0200 . 1 . . . . 18 VAL HB . 25857 1 135 . 1 1 18 18 VAL HG11 H 1 0.9341 0.0200 . 2 . . . . 18 VAL HG11 . 25857 1 136 . 1 1 18 18 VAL HG12 H 1 0.9341 0.0200 . 2 . . . . 18 VAL HG11 . 25857 1 137 . 1 1 18 18 VAL HG13 H 1 0.9341 0.0200 . 2 . . . . 18 VAL HG11 . 25857 1 138 . 1 1 18 18 VAL HG21 H 1 1.1685 0.0200 . 2 . . . . 18 VAL HG21 . 25857 1 139 . 1 1 18 18 VAL HG22 H 1 1.1685 0.0200 . 2 . . . . 18 VAL HG21 . 25857 1 140 . 1 1 18 18 VAL HG23 H 1 1.1685 0.0200 . 2 . . . . 18 VAL HG21 . 25857 1 141 . 1 1 19 19 SER H H 1 8.5265 0.0200 . 1 . . . . 19 SER H . 25857 1 142 . 1 1 19 19 SER HA H 1 4.5119 0.0200 . 1 . . . . 19 SER HA . 25857 1 143 . 1 1 19 19 SER HB2 H 1 4.0867 0.0200 . 2 . . . . 19 SER HB2 . 25857 1 144 . 1 1 19 19 SER HB3 H 1 4.0622 0.0200 . 2 . . . . 19 SER HB3 . 25857 1 145 . 1 1 20 20 ALA H H 1 8.0494 0.0200 . 1 . . . . 20 ALA H . 25857 1 146 . 1 1 20 20 ALA HA H 1 4.4844 0.0200 . 1 . . . . 20 ALA HA . 25857 1 147 . 1 1 20 20 ALA HB1 H 1 1.7718 0.0200 . 1 . . . . 20 ALA HB1 . 25857 1 148 . 1 1 20 20 ALA HB2 H 1 1.7718 0.0200 . 1 . . . . 20 ALA HB1 . 25857 1 149 . 1 1 20 20 ALA HB3 H 1 1.7718 0.0200 . 1 . . . . 20 ALA HB1 . 25857 1 150 . 1 1 21 21 ALA H H 1 8.3010 0.0200 . 1 . . . . 21 ALA H . 25857 1 151 . 1 1 21 21 ALA HA H 1 4.2118 0.0200 . 1 . . . . 21 ALA HA . 25857 1 152 . 1 1 21 21 ALA HB1 H 1 1.6112 0.0200 . 1 . . . . 21 ALA HB1 . 25857 1 153 . 1 1 21 21 ALA HB2 H 1 1.6112 0.0200 . 1 . . . . 21 ALA HB1 . 25857 1 154 . 1 1 21 21 ALA HB3 H 1 1.6112 0.0200 . 1 . . . . 21 ALA HB1 . 25857 1 155 . 1 1 22 22 TRP H H 1 7.7143 0.0200 . 1 . . . . 22 TRP H . 25857 1 156 . 1 1 22 22 TRP HA H 1 4.5252 0.0200 . 1 . . . . 22 TRP HA . 25857 1 157 . 1 1 22 22 TRP HB2 H 1 3.5210 0.0200 . 2 . . . . 22 TRP HB2 . 25857 1 158 . 1 1 22 22 TRP HB3 H 1 3.3748 0.0200 . 2 . . . . 22 TRP HB3 . 25857 1 159 . 1 1 22 22 TRP HD1 H 1 7.6931 0.0200 . 1 . . . . 22 TRP HD1 . 25857 1 160 . 1 1 22 22 TRP HE1 H 1 10.2716 0.0200 . 1 . . . . 22 TRP HE1 . 25857 1 161 . 1 1 22 22 TRP HE3 H 1 7.8905 0.0200 . 1 . . . . 22 TRP HE3 . 25857 1 162 . 1 1 22 22 TRP HZ2 H 1 7.7315 0.0200 . 1 . . . . 22 TRP HZ2 . 25857 1 163 . 1 1 22 22 TRP HZ3 H 1 7.2259 0.0200 . 1 . . . . 22 TRP HZ3 . 25857 1 164 . 1 1 22 22 TRP HH2 H 1 7.5466 0.0200 . 1 . . . . 22 TRP HH2 . 25857 1 165 . 1 1 23 23 LYS H H 1 8.3081 0.0200 . 1 . . . . 23 LYS H . 25857 1 166 . 1 1 23 23 LYS HA H 1 4.0507 0.0200 . 1 . . . . 23 LYS HA . 25857 1 167 . 1 1 23 23 LYS HB2 H 1 1.9207 0.0200 . 2 . . . . 23 LYS HB2 . 25857 1 168 . 1 1 23 23 LYS HB3 H 1 1.9219 0.0200 . 2 . . . . 23 LYS HB3 . 25857 1 169 . 1 1 23 23 LYS HG2 H 1 1.1601 0.0200 . 2 . . . . 23 LYS HG2 . 25857 1 170 . 1 1 23 23 LYS HG3 H 1 0.5321 0.0200 . 2 . . . . 23 LYS HG3 . 25857 1 171 . 1 1 23 23 LYS HD2 H 1 1.6315 0.0200 . 2 . . . . 23 LYS HD2 . 25857 1 172 . 1 1 23 23 LYS HD3 H 1 1.5651 0.0200 . 2 . . . . 23 LYS HD3 . 25857 1 173 . 1 1 23 23 LYS HE2 H 1 2.9023 0.0200 . 2 . . . . 23 LYS HE2 . 25857 1 174 . 1 1 23 23 LYS HE3 H 1 2.8516 0.0200 . 2 . . . . 23 LYS HE3 . 25857 1 175 . 1 1 24 24 TYR H H 1 8.1857 0.0200 . 1 . . . . 24 TYR H . 25857 1 176 . 1 1 24 24 TYR HA H 1 4.8095 0.0200 . 1 . . . . 24 TYR HA . 25857 1 177 . 1 1 24 24 TYR HB2 H 1 3.3712 0.0200 . 2 . . . . 24 TYR HB2 . 25857 1 178 . 1 1 24 24 TYR HB3 H 1 2.6390 0.0200 . 2 . . . . 24 TYR HB3 . 25857 1 179 . 1 1 24 24 TYR HD1 H 1 7.3504 0.0200 . 3 . . . . 24 TYR HD1 . 25857 1 180 . 1 1 24 24 TYR HD2 H 1 7.3519 0.0200 . 3 . . . . 24 TYR HD2 . 25857 1 181 . 1 1 24 24 TYR HE1 H 1 6.8243 0.0200 . 3 . . . . 24 TYR HE1 . 25857 1 182 . 1 1 24 24 TYR HE2 H 1 6.8218 0.0200 . 3 . . . . 24 TYR HE2 . 25857 1 183 . 1 1 25 25 LYS H H 1 6.9630 0.0200 . 1 . . . . 25 LYS H . 25857 1 184 . 1 1 25 25 LYS HA H 1 3.8745 0.0200 . 1 . . . . 25 LYS HA . 25857 1 185 . 1 1 25 25 LYS HB2 H 1 1.9872 0.0200 . 2 . . . . 25 LYS HB2 . 25857 1 186 . 1 1 25 25 LYS HB3 H 1 1.6188 0.0200 . 2 . . . . 25 LYS HB3 . 25857 1 187 . 1 1 25 25 LYS HG2 H 1 0.7020 0.0200 . 2 . . . . 25 LYS HG2 . 25857 1 188 . 1 1 25 25 LYS HG3 H 1 0.0677 0.0200 . 2 . . . . 25 LYS HG3 . 25857 1 189 . 1 1 25 25 LYS HD2 H 1 0.9452 0.0200 . 2 . . . . 25 LYS HD2 . 25857 1 190 . 1 1 25 25 LYS HD3 H 1 1.2982 0.0200 . 2 . . . . 25 LYS HD3 . 25857 1 191 . 1 1 26 26 GLY HA2 H 1 8.5286 0.0200 . 2 . . . . 26 GLY HA2 . 25857 1 192 . 1 1 26 26 GLY HA3 H 1 3.5697 0.0200 . 2 . . . . 26 GLY HA3 . 25857 1 193 . 1 1 27 27 LYS H H 1 7.3315 0.0200 . 1 . . . . 27 LYS H . 25857 1 194 . 1 1 27 27 LYS HA H 1 3.5888 0.0200 . 1 . . . . 27 LYS HA . 25857 1 195 . 1 1 27 27 LYS HB2 H 1 1.4205 0.0200 . 2 . . . . 27 LYS HB2 . 25857 1 196 . 1 1 27 27 LYS HB3 H 1 1.4192 0.0200 . 2 . . . . 27 LYS HB3 . 25857 1 197 . 1 1 27 27 LYS HG2 H 1 1.1424 0.0200 . 2 . . . . 27 LYS HG2 . 25857 1 198 . 1 1 27 27 LYS HG3 H 1 0.3905 0.0200 . 2 . . . . 27 LYS HG3 . 25857 1 199 . 1 1 27 27 LYS HD2 H 1 1.4567 0.0200 . 2 . . . . 27 LYS HD2 . 25857 1 200 . 1 1 27 27 LYS HD3 H 1 1.4562 0.0200 . 2 . . . . 27 LYS HD3 . 25857 1 201 . 1 1 27 27 LYS HE2 H 1 2.9045 0.0200 . 2 . . . . 27 LYS HE2 . 25857 1 202 . 1 1 27 27 LYS HE3 H 1 2.9045 0.0200 . 2 . . . . 27 LYS HE3 . 25857 1 203 . 1 1 28 28 VAL H H 1 8.1949 0.0200 . 1 . . . . 28 VAL H . 25857 1 204 . 1 1 28 28 VAL HA H 1 3.6112 0.0200 . 1 . . . . 28 VAL HA . 25857 1 205 . 1 1 28 28 VAL HB H 1 2.4135 0.0200 . 1 . . . . 28 VAL HB . 25857 1 206 . 1 1 28 28 VAL HG11 H 1 0.8819 0.0200 . 2 . . . . 28 VAL HG11 . 25857 1 207 . 1 1 28 28 VAL HG12 H 1 0.8819 0.0200 . 2 . . . . 28 VAL HG11 . 25857 1 208 . 1 1 28 28 VAL HG13 H 1 0.8819 0.0200 . 2 . . . . 28 VAL HG11 . 25857 1 209 . 1 1 28 28 VAL HG21 H 1 1.2973 0.0200 . 2 . . . . 28 VAL HG21 . 25857 1 210 . 1 1 28 28 VAL HG22 H 1 1.2973 0.0200 . 2 . . . . 28 VAL HG21 . 25857 1 211 . 1 1 28 28 VAL HG23 H 1 1.2973 0.0200 . 2 . . . . 28 VAL HG21 . 25857 1 212 . 1 1 29 29 LEU H H 1 8.8180 0.0200 . 1 . . . . 29 LEU H . 25857 1 213 . 1 1 29 29 LEU HA H 1 4.0029 0.0200 . 1 . . . . 29 LEU HA . 25857 1 214 . 1 1 29 29 LEU HB2 H 1 1.7627 0.0200 . 2 . . . . 29 LEU HB2 . 25857 1 215 . 1 1 29 29 LEU HB3 H 1 1.3760 0.0200 . 2 . . . . 29 LEU HB3 . 25857 1 216 . 1 1 29 29 LEU HG H 1 1.6753 0.0200 . 1 . . . . 29 LEU HG . 25857 1 217 . 1 1 29 29 LEU HD11 H 1 0.7219 0.0200 . 2 . . . . 29 LEU HD11 . 25857 1 218 . 1 1 29 29 LEU HD12 H 1 0.7219 0.0200 . 2 . . . . 29 LEU HD11 . 25857 1 219 . 1 1 29 29 LEU HD13 H 1 0.7219 0.0200 . 2 . . . . 29 LEU HD11 . 25857 1 220 . 1 1 29 29 LEU HD21 H 1 0.6057 0.0200 . 2 . . . . 29 LEU HD21 . 25857 1 221 . 1 1 29 29 LEU HD22 H 1 0.6057 0.0200 . 2 . . . . 29 LEU HD21 . 25857 1 222 . 1 1 29 29 LEU HD23 H 1 0.6057 0.0200 . 2 . . . . 29 LEU HD21 . 25857 1 223 . 1 1 30 30 GLU H H 1 6.9323 0.0200 . 1 . . . . 30 GLU H . 25857 1 224 . 1 1 30 30 GLU HA H 1 4.2070 0.0200 . 1 . . . . 30 GLU HA . 25857 1 225 . 1 1 30 30 GLU HB2 H 1 2.0507 0.0200 . 2 . . . . 30 GLU HB2 . 25857 1 226 . 1 1 30 30 GLU HB3 H 1 2.0508 0.0200 . 2 . . . . 30 GLU HB3 . 25857 1 227 . 1 1 30 30 GLU HG2 H 1 2.4109 0.0200 . 2 . . . . 30 GLU HG2 . 25857 1 228 . 1 1 30 30 GLU HG3 H 1 2.5472 0.0200 . 2 . . . . 30 GLU HG3 . 25857 1 229 . 1 1 31 31 TRP H H 1 8.4265 0.0200 . 1 . . . . 31 TRP H . 25857 1 230 . 1 1 31 31 TRP HA H 1 4.8849 0.0200 . 1 . . . . 31 TRP HA . 25857 1 231 . 1 1 31 31 TRP HB2 H 1 3.7018 0.0200 . 2 . . . . 31 TRP HB2 . 25857 1 232 . 1 1 31 31 TRP HB3 H 1 3.4278 0.0200 . 2 . . . . 31 TRP HB3 . 25857 1 233 . 1 1 31 31 TRP HD1 H 1 7.2820 0.0200 . 1 . . . . 31 TRP HD1 . 25857 1 234 . 1 1 31 31 TRP HE1 H 1 10.1945 0.0200 . 1 . . . . 31 TRP HE1 . 25857 1 235 . 1 1 31 31 TRP HE3 H 1 7.2728 0.0200 . 1 . . . . 31 TRP HE3 . 25857 1 236 . 1 1 31 31 TRP HZ2 H 1 7.3491 0.0200 . 1 . . . . 31 TRP HZ2 . 25857 1 237 . 1 1 31 31 TRP HZ3 H 1 6.4752 0.0200 . 1 . . . . 31 TRP HZ3 . 25857 1 238 . 1 1 31 31 TRP HH2 H 1 6.7586 0.0200 . 1 . . . . 31 TRP HH2 . 25857 1 239 . 1 1 32 32 LEU H H 1 9.2545 0.0200 . 1 . . . . 32 LEU H . 25857 1 240 . 1 1 32 32 LEU HA H 1 4.0339 0.0200 . 1 . . . . 32 LEU HA . 25857 1 241 . 1 1 32 32 LEU HB2 H 1 2.0155 0.0200 . 2 . . . . 32 LEU HB2 . 25857 1 242 . 1 1 32 32 LEU HB3 H 1 1.6031 0.0200 . 2 . . . . 32 LEU HB3 . 25857 1 243 . 1 1 32 32 LEU HG H 1 1.8385 0.0200 . 1 . . . . 32 LEU HG . 25857 1 244 . 1 1 32 32 LEU HD11 H 1 0.9424 0.0200 . 2 . . . . 32 LEU HD11 . 25857 1 245 . 1 1 32 32 LEU HD12 H 1 0.9424 0.0200 . 2 . . . . 32 LEU HD11 . 25857 1 246 . 1 1 32 32 LEU HD13 H 1 0.9424 0.0200 . 2 . . . . 32 LEU HD11 . 25857 1 247 . 1 1 32 32 LEU HD21 H 1 0.7762 0.0200 . 2 . . . . 32 LEU HD21 . 25857 1 248 . 1 1 32 32 LEU HD22 H 1 0.7762 0.0200 . 2 . . . . 32 LEU HD21 . 25857 1 249 . 1 1 32 32 LEU HD23 H 1 0.7762 0.0200 . 2 . . . . 32 LEU HD21 . 25857 1 250 . 1 1 33 33 ASN H H 1 7.5892 0.0200 . 1 . . . . 33 ASN H . 25857 1 251 . 1 1 33 33 ASN HA H 1 4.8103 0.0200 . 1 . . . . 33 ASN HA . 25857 1 252 . 1 1 33 33 ASN HB2 H 1 3.0021 0.0200 . 2 . . . . 33 ASN HB2 . 25857 1 253 . 1 1 33 33 ASN HB3 H 1 3.0021 0.0200 . 2 . . . . 33 ASN HB3 . 25857 1 254 . 1 1 33 33 ASN HD21 H 1 7.5509 0.0200 . 2 . . . . 33 ASN HD21 . 25857 1 255 . 1 1 33 33 ASN HD22 H 1 6.9110 0.0200 . 2 . . . . 33 ASN HD22 . 25857 1 256 . 1 1 34 34 VAL H H 1 7.4165 0.0200 . 1 . . . . 34 VAL H . 25857 1 257 . 1 1 34 34 VAL HA H 1 4.5082 0.0200 . 1 . . . . 34 VAL HA . 25857 1 258 . 1 1 34 34 VAL HB H 1 2.2729 0.0200 . 1 . . . . 34 VAL HB . 25857 1 259 . 1 1 34 34 VAL HG11 H 1 1.0250 0.0200 . 2 . . . . 34 VAL HG11 . 25857 1 260 . 1 1 34 34 VAL HG12 H 1 1.0250 0.0200 . 2 . . . . 34 VAL HG11 . 25857 1 261 . 1 1 34 34 VAL HG13 H 1 1.0250 0.0200 . 2 . . . . 34 VAL HG11 . 25857 1 262 . 1 1 34 34 VAL HG21 H 1 1.1670 0.0200 . 2 . . . . 34 VAL HG21 . 25857 1 263 . 1 1 34 34 VAL HG22 H 1 1.1670 0.0200 . 2 . . . . 34 VAL HG21 . 25857 1 264 . 1 1 34 34 VAL HG23 H 1 1.1670 0.0200 . 2 . . . . 34 VAL HG21 . 25857 1 265 . 1 1 35 35 GLY H H 1 8.2946 0.0200 . 1 . . . . 35 GLY H . 25857 1 266 . 1 1 35 35 GLY HA2 H 1 2.9081 0.0200 . 2 . . . . 35 GLY HA2 . 25857 1 267 . 1 1 35 35 GLY HA3 H 1 2.9871 0.0200 . 2 . . . . 35 GLY HA3 . 25857 1 268 . 1 1 36 36 PRO HA H 1 4.3914 0.0200 . 1 . . . . 36 PRO HA . 25857 1 269 . 1 1 36 36 PRO HB2 H 1 2.0641 0.0200 . 2 . . . . 36 PRO HB2 . 25857 1 270 . 1 1 36 36 PRO HB3 H 1 1.9236 0.0200 . 2 . . . . 36 PRO HB3 . 25857 1 271 . 1 1 36 36 PRO HG2 H 1 1.7767 0.0200 . 2 . . . . 36 PRO HG2 . 25857 1 272 . 1 1 36 36 PRO HG3 H 1 1.9944 0.0200 . 2 . . . . 36 PRO HG3 . 25857 1 273 . 1 1 36 36 PRO HD2 H 1 2.5931 0.0200 . 2 . . . . 36 PRO HD2 . 25857 1 274 . 1 1 36 36 PRO HD3 H 1 2.5928 0.0200 . 2 . . . . 36 PRO HD3 . 25857 1 275 . 1 1 37 37 THR H H 1 6.5953 0.0200 . 1 . . . . 37 THR H . 25857 1 276 . 1 1 37 37 THR HA H 1 4.7209 0.0200 . 1 . . . . 37 THR HA . 25857 1 277 . 1 1 37 37 THR HB H 1 4.6375 0.0200 . 1 . . . . 37 THR HB . 25857 1 278 . 1 1 37 37 THR HG21 H 1 1.2343 0.0200 . 1 . . . . 37 THR HG21 . 25857 1 279 . 1 1 37 37 THR HG22 H 1 1.2343 0.0200 . 1 . . . . 37 THR HG21 . 25857 1 280 . 1 1 37 37 THR HG23 H 1 1.2343 0.0200 . 1 . . . . 37 THR HG21 . 25857 1 281 . 1 1 38 38 LEU H H 1 8.7484 0.0200 . 1 . . . . 38 LEU H . 25857 1 282 . 1 1 38 38 LEU HA H 1 4.0649 0.0200 . 1 . . . . 38 LEU HA . 25857 1 283 . 1 1 38 38 LEU HB2 H 1 1.1111 0.0200 . 2 . . . . 38 LEU HB2 . 25857 1 284 . 1 1 38 38 LEU HB3 H 1 0.9650 0.0200 . 2 . . . . 38 LEU HB3 . 25857 1 285 . 1 1 38 38 LEU HG H 1 1.8516 0.0200 . 1 . . . . 38 LEU HG . 25857 1 286 . 1 1 38 38 LEU HD11 H 1 0.8151 0.0200 . 2 . . . . 38 LEU HD11 . 25857 1 287 . 1 1 38 38 LEU HD12 H 1 0.8151 0.0200 . 2 . . . . 38 LEU HD11 . 25857 1 288 . 1 1 38 38 LEU HD13 H 1 0.8151 0.0200 . 2 . . . . 38 LEU HD11 . 25857 1 289 . 1 1 38 38 LEU HD21 H 1 0.7759 0.0200 . 2 . . . . 38 LEU HD21 . 25857 1 290 . 1 1 38 38 LEU HD22 H 1 0.7759 0.0200 . 2 . . . . 38 LEU HD21 . 25857 1 291 . 1 1 38 38 LEU HD23 H 1 0.7759 0.0200 . 2 . . . . 38 LEU HD21 . 25857 1 292 . 1 1 39 39 GLU H H 1 8.0992 0.0200 . 1 . . . . 39 GLU H . 25857 1 293 . 1 1 39 39 GLU HA H 1 4.5114 0.0200 . 1 . . . . 39 GLU HA . 25857 1 294 . 1 1 39 39 GLU HB2 H 1 1.9919 0.0200 . 2 . . . . 39 GLU HB2 . 25857 1 295 . 1 1 39 39 GLU HB3 H 1 2.4404 0.0200 . 2 . . . . 39 GLU HB3 . 25857 1 296 . 1 1 39 39 GLU HG2 H 1 2.5449 0.0200 . 2 . . . . 39 GLU HG2 . 25857 1 297 . 1 1 39 39 GLU HG3 H 1 2.7002 0.0200 . 2 . . . . 39 GLU HG3 . 25857 1 298 . 1 1 40 40 TRP H H 1 8.2852 0.0200 . 1 . . . . 40 TRP H . 25857 1 299 . 1 1 40 40 TRP HA H 1 4.0376 0.0200 . 1 . . . . 40 TRP HA . 25857 1 300 . 1 1 40 40 TRP HB2 H 1 3.4229 0.0200 . 2 . . . . 40 TRP HB2 . 25857 1 301 . 1 1 40 40 TRP HB3 H 1 3.3566 0.0200 . 2 . . . . 40 TRP HB3 . 25857 1 302 . 1 1 40 40 TRP HD1 H 1 7.3237 0.0200 . 1 . . . . 40 TRP HD1 . 25857 1 303 . 1 1 40 40 TRP HE1 H 1 10.1928 0.0200 . 1 . . . . 40 TRP HE1 . 25857 1 304 . 1 1 40 40 TRP HE3 H 1 7.2789 0.0200 . 1 . . . . 40 TRP HE3 . 25857 1 305 . 1 1 40 40 TRP HZ2 H 1 7.4528 0.0200 . 1 . . . . 40 TRP HZ2 . 25857 1 306 . 1 1 40 40 TRP HZ3 H 1 7.0250 0.0200 . 1 . . . . 40 TRP HZ3 . 25857 1 307 . 1 1 40 40 TRP HH2 H 1 7.1341 0.0200 . 1 . . . . 40 TRP HH2 . 25857 1 308 . 1 1 41 41 VAL H H 1 7.5395 0.0200 . 1 . . . . 41 VAL H . 25857 1 309 . 1 1 41 41 VAL HA H 1 3.2958 0.0200 . 1 . . . . 41 VAL HA . 25857 1 310 . 1 1 41 41 VAL HB H 1 2.5142 0.0200 . 1 . . . . 41 VAL HB . 25857 1 311 . 1 1 41 41 VAL HG11 H 1 0.8101 0.0200 . 2 . . . . 41 VAL HG11 . 25857 1 312 . 1 1 41 41 VAL HG12 H 1 0.8101 0.0200 . 2 . . . . 41 VAL HG11 . 25857 1 313 . 1 1 41 41 VAL HG13 H 1 0.8101 0.0200 . 2 . . . . 41 VAL HG11 . 25857 1 314 . 1 1 41 41 VAL HG21 H 1 1.3258 0.0200 . 2 . . . . 41 VAL HG21 . 25857 1 315 . 1 1 41 41 VAL HG22 H 1 1.3258 0.0200 . 2 . . . . 41 VAL HG21 . 25857 1 316 . 1 1 41 41 VAL HG23 H 1 1.3258 0.0200 . 2 . . . . 41 VAL HG21 . 25857 1 317 . 1 1 42 42 TRP H H 1 8.8137 0.0200 . 1 . . . . 42 TRP H . 25857 1 318 . 1 1 42 42 TRP HA H 1 5.0520 0.0200 . 1 . . . . 42 TRP HA . 25857 1 319 . 1 1 42 42 TRP HB2 H 1 3.8186 0.0200 . 2 . . . . 42 TRP HB2 . 25857 1 320 . 1 1 42 42 TRP HB3 H 1 3.6267 0.0200 . 2 . . . . 42 TRP HB3 . 25857 1 321 . 1 1 42 42 TRP HD1 H 1 7.3824 0.0200 . 1 . . . . 42 TRP HD1 . 25857 1 322 . 1 1 42 42 TRP HE1 H 1 9.2762 0.0200 . 1 . . . . 42 TRP HE1 . 25857 1 323 . 1 1 42 42 TRP HE3 H 1 7.5770 0.0200 . 1 . . . . 42 TRP HE3 . 25857 1 324 . 1 1 42 42 TRP HZ3 H 1 6.7118 0.0200 . 1 . . . . 42 TRP HZ3 . 25857 1 325 . 1 1 42 42 TRP HH2 H 1 6.8254 0.0200 . 1 . . . . 42 TRP HH2 . 25857 1 326 . 1 1 43 43 GLN H H 1 8.4660 0.0200 . 1 . . . . 43 GLN H . 25857 1 327 . 1 1 43 43 GLN HA H 1 3.0615 0.0200 . 1 . . . . 43 GLN HA . 25857 1 328 . 1 1 43 43 GLN HB2 H 1 1.8111 0.0200 . 2 . . . . 43 GLN HB2 . 25857 1 329 . 1 1 43 43 GLN HB3 H 1 1.7505 0.0200 . 2 . . . . 43 GLN HB3 . 25857 1 330 . 1 1 43 43 GLN HG2 H 1 2.4154 0.0200 . 2 . . . . 43 GLN HG2 . 25857 1 331 . 1 1 43 43 GLN HG3 H 1 2.4742 0.0200 . 2 . . . . 43 GLN HG3 . 25857 1 332 . 1 1 43 43 GLN HE21 H 1 7.6185 0.0200 . 2 . . . . 43 GLN HE21 . 25857 1 333 . 1 1 43 43 GLN HE22 H 1 6.7725 0.0200 . 2 . . . . 43 GLN HE22 . 25857 1 334 . 1 1 44 44 LYS H H 1 6.8453 0.0200 . 1 . . . . 44 LYS H . 25857 1 335 . 1 1 44 44 LYS HA H 1 3.1892 0.0200 . 1 . . . . 44 LYS HA . 25857 1 336 . 1 1 44 44 LYS HB2 H 1 0.5671 0.0200 . 2 . . . . 44 LYS HB2 . 25857 1 337 . 1 1 44 44 LYS HB3 H 1 -0.7934 0.0200 . 2 . . . . 44 LYS HB3 . 25857 1 338 . 1 1 44 44 LYS HG3 H 1 -0.5082 0.0200 . 2 . . . . 44 LYS HG3 . 25857 1 339 . 1 1 44 44 LYS HD2 H 1 0.0440 0.0200 . 2 . . . . 44 LYS HD2 . 25857 1 340 . 1 1 44 44 LYS HD3 H 1 0.1319 0.0200 . 2 . . . . 44 LYS HD3 . 25857 1 341 . 1 1 44 44 LYS HE2 H 1 1.6756 0.0200 . 2 . . . . 44 LYS HE2 . 25857 1 342 . 1 1 44 44 LYS HE3 H 1 1.9310 0.0200 . 2 . . . . 44 LYS HE3 . 25857 1 343 . 1 1 45 45 LEU H H 1 7.9320 0.0200 . 1 . . . . 45 LEU H . 25857 1 344 . 1 1 45 45 LEU HA H 1 4.1177 0.0200 . 1 . . . . 45 LEU HA . 25857 1 345 . 1 1 45 45 LEU HB2 H 1 2.3936 0.0200 . 2 . . . . 45 LEU HB2 . 25857 1 346 . 1 1 45 45 LEU HB3 H 1 2.3936 0.0200 . 2 . . . . 45 LEU HB3 . 25857 1 347 . 1 1 45 45 LEU HG H 1 1.6195 0.0200 . 1 . . . . 45 LEU HG . 25857 1 348 . 1 1 45 45 LEU HD11 H 1 1.0796 0.0200 . 2 . . . . 45 LEU HD11 . 25857 1 349 . 1 1 45 45 LEU HD12 H 1 1.0796 0.0200 . 2 . . . . 45 LEU HD11 . 25857 1 350 . 1 1 45 45 LEU HD13 H 1 1.0796 0.0200 . 2 . . . . 45 LEU HD11 . 25857 1 351 . 1 1 45 45 LEU HD21 H 1 1.5050 0.0200 . 2 . . . . 45 LEU HD21 . 25857 1 352 . 1 1 45 45 LEU HD22 H 1 1.5050 0.0200 . 2 . . . . 45 LEU HD21 . 25857 1 353 . 1 1 45 45 LEU HD23 H 1 1.5050 0.0200 . 2 . . . . 45 LEU HD21 . 25857 1 354 . 1 1 46 46 LYS H H 1 8.7412 0.0200 . 1 . . . . 46 LYS H . 25857 1 355 . 1 1 46 46 LYS HA H 1 3.0905 0.0200 . 1 . . . . 46 LYS HA . 25857 1 356 . 1 1 46 46 LYS HB2 H 1 0.7198 0.0200 . 2 . . . . 46 LYS HB2 . 25857 1 357 . 1 1 46 46 LYS HB3 H 1 0.1538 0.0200 . 2 . . . . 46 LYS HB3 . 25857 1 358 . 1 1 46 46 LYS HG2 H 1 0.5053 0.0200 . 2 . . . . 46 LYS HG2 . 25857 1 359 . 1 1 46 46 LYS HG3 H 1 0.6566 0.0200 . 2 . . . . 46 LYS HG3 . 25857 1 360 . 1 1 46 46 LYS HD2 H 1 1.0884 0.0200 . 2 . . . . 46 LYS HD2 . 25857 1 361 . 1 1 46 46 LYS HD3 H 1 1.0185 0.0200 . 2 . . . . 46 LYS HD3 . 25857 1 362 . 1 1 46 46 LYS HE2 H 1 2.7828 0.0200 . 2 . . . . 46 LYS HE2 . 25857 1 363 . 1 1 46 46 LYS HE3 H 1 2.6760 0.0200 . 2 . . . . 46 LYS HE3 . 25857 1 364 . 1 1 47 47 LYS H H 1 6.7664 0.0200 . 1 . . . . 47 LYS H . 25857 1 365 . 1 1 47 47 LYS HA H 1 3.9803 0.0200 . 1 . . . . 47 LYS HA . 25857 1 366 . 1 1 47 47 LYS HB2 H 1 1.7241 0.0200 . 2 . . . . 47 LYS HB2 . 25857 1 367 . 1 1 47 47 LYS HB3 H 1 1.6069 0.0200 . 2 . . . . 47 LYS HB3 . 25857 1 368 . 1 1 47 47 LYS HG2 H 1 1.2873 0.0200 . 2 . . . . 47 LYS HG2 . 25857 1 369 . 1 1 47 47 LYS HG3 H 1 1.2870 0.0200 . 2 . . . . 47 LYS HG3 . 25857 1 370 . 1 1 47 47 LYS HD2 H 1 1.5305 0.0200 . 2 . . . . 47 LYS HD2 . 25857 1 371 . 1 1 47 47 LYS HD3 H 1 1.5303 0.0200 . 2 . . . . 47 LYS HD3 . 25857 1 372 . 1 1 47 47 LYS HE2 H 1 2.8599 0.0200 . 2 . . . . 47 LYS HE2 . 25857 1 373 . 1 1 47 47 LYS HE3 H 1 2.8598 0.0200 . 2 . . . . 47 LYS HE3 . 25857 1 374 . 1 1 48 48 ILE H H 1 7.6342 0.0200 . 1 . . . . 48 ILE H . 25857 1 375 . 1 1 48 48 ILE HA H 1 3.9947 0.0200 . 1 . . . . 48 ILE HA . 25857 1 376 . 1 1 48 48 ILE HB H 1 1.7672 0.0200 . 1 . . . . 48 ILE HB . 25857 1 377 . 1 1 48 48 ILE HG12 H 1 1.4368 0.0200 . 2 . . . . 48 ILE HG12 . 25857 1 378 . 1 1 48 48 ILE HG13 H 1 1.1190 0.0200 . 2 . . . . 48 ILE HG13 . 25857 1 379 . 1 1 48 48 ILE HG21 H 1 0.6669 0.0200 . 1 . . . . 48 ILE HG21 . 25857 1 380 . 1 1 48 48 ILE HG22 H 1 0.6669 0.0200 . 1 . . . . 48 ILE HG21 . 25857 1 381 . 1 1 48 48 ILE HG23 H 1 0.6669 0.0200 . 1 . . . . 48 ILE HG21 . 25857 1 382 . 1 1 48 48 ILE HD11 H 1 0.8157 0.0200 . 1 . . . . 48 ILE HD11 . 25857 1 383 . 1 1 48 48 ILE HD12 H 1 0.8157 0.0200 . 1 . . . . 48 ILE HD11 . 25857 1 384 . 1 1 48 48 ILE HD13 H 1 0.8157 0.0200 . 1 . . . . 48 ILE HD11 . 25857 1 385 . 1 1 49 49 ALA H H 1 8.0465 0.0200 . 1 . . . . 49 ALA H . 25857 1 386 . 1 1 49 49 ALA HA H 1 4.4746 0.0200 . 1 . . . . 49 ALA HA . 25857 1 387 . 1 1 49 49 ALA HB1 H 1 1.4382 0.0200 . 1 . . . . 49 ALA HB1 . 25857 1 388 . 1 1 49 49 ALA HB2 H 1 1.4382 0.0200 . 1 . . . . 49 ALA HB1 . 25857 1 389 . 1 1 49 49 ALA HB3 H 1 1.4382 0.0200 . 1 . . . . 49 ALA HB1 . 25857 1 390 . 1 1 50 50 GLY H H 1 7.5141 0.0200 . 1 . . . . 50 GLY H . 25857 1 391 . 1 1 50 50 GLY HA2 H 1 3.9069 0.0200 . 2 . . . . 50 GLY HA2 . 25857 1 392 . 1 1 50 50 GLY HA3 H 1 3.9069 0.0200 . 2 . . . . 50 GLY HA3 . 25857 1 393 . 1 1 51 51 LEU H H 1 7.8850 0.0200 . 1 . . . . 51 LEU H . 25857 1 394 . 1 1 51 51 LEU HA H 1 4.2863 0.0200 . 1 . . . . 51 LEU HA . 25857 1 395 . 1 1 51 51 LEU HB2 H 1 1.7697 0.0200 . 2 . . . . 51 LEU HB2 . 25857 1 396 . 1 1 51 51 LEU HB3 H 1 1.7687 0.0200 . 2 . . . . 51 LEU HB3 . 25857 1 397 . 1 1 51 51 LEU HG H 1 1.4913 0.0200 . 1 . . . . 51 LEU HG . 25857 1 398 . 1 1 51 51 LEU HD11 H 1 0.9559 0.0200 . 2 . . . . 51 LEU HD11 . 25857 1 399 . 1 1 51 51 LEU HD12 H 1 0.9559 0.0200 . 2 . . . . 51 LEU HD11 . 25857 1 400 . 1 1 51 51 LEU HD13 H 1 0.9559 0.0200 . 2 . . . . 51 LEU HD11 . 25857 1 401 . 1 1 51 51 LEU HD21 H 1 0.8905 0.0200 . 2 . . . . 51 LEU HD21 . 25857 1 402 . 1 1 51 51 LEU HD22 H 1 0.8905 0.0200 . 2 . . . . 51 LEU HD21 . 25857 1 403 . 1 1 51 51 LEU HD23 H 1 0.8905 0.0200 . 2 . . . . 51 LEU HD21 . 25857 1 stop_ save_