data_26825 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26825 _Entry.Title ; Lunasin assignment (oxidized form) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-21 _Entry.Accession_date 2016-06-21 _Entry.Last_release_date 2016-07-21 _Entry.Original_release_date 2016-07-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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 Rihards Aleksis R. . . . 26825 2 Kristaps Jaudzems K. . . . 26825 3 Ruta Muceniece R. . . . 26825 4 Edvards Liepinsh E. . . . 26825 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' . 26825 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Latvian Institute of Organic Synthesis' . 26825 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 26825 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 245 26825 '15N chemical shifts' 101 26825 '1H chemical shifts' 570 26825 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 2 . . 2016-10-26 2016-06-21 update BMRB 'update entry citation' 26825 1 . . 2016-07-20 2016-06-21 original author 'original release' 26825 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26820 'Lunasin monomer (16-43)' 26825 BMRB 26824 'Lunasin monomer (reduced form)' 26825 stop_ save_ ############### # Citations # ############### save_citation _Citation.Sf_category citations _Citation.Sf_framecode citation _Citation.Entry_ID 26825 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27639324 _Citation.Full_citation . _Citation.Title ; Lunasin is a redox sensitive intrinsically disordered peptide with two transiently populated \u03b1-helical regions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Peptides _Citation.Journal_name_full . _Citation.Journal_volume 85 _Citation.Journal_issue . _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 56 _Citation.Page_last 62 _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 Rihards Aleksis R. . . . 26825 1 2 Kristaps Jaudzems K. . . . 26825 1 3 Ruta Muceniece R. . . . 26825 1 4 Edvards Liepinsh E. . . . 26825 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26825 _Assembly.ID 1 _Assembly.Name 'Lunasin monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Lunasin 1 $Lunasin A . yes 'intrinsically disordered' no no . . . 26825 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Lunasin _Entity.Sf_category entity _Entity.Sf_framecode Lunasin _Entity.Entry_ID 26825 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Lunasin _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 ; SKWQHQQDSCRKQLQGVNLT PCEKHIMEKIQGRGDDDDDD DDD ; _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 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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_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 SER . 26825 1 2 2 LYS . 26825 1 3 3 TRP . 26825 1 4 4 GLN . 26825 1 5 5 HIS . 26825 1 6 6 GLN . 26825 1 7 7 GLN . 26825 1 8 8 ASP . 26825 1 9 9 SER . 26825 1 10 10 CYS . 26825 1 11 11 ARG . 26825 1 12 12 LYS . 26825 1 13 13 GLN . 26825 1 14 14 LEU . 26825 1 15 15 GLN . 26825 1 16 16 GLY . 26825 1 17 17 VAL . 26825 1 18 18 ASN . 26825 1 19 19 LEU . 26825 1 20 20 THR . 26825 1 21 21 PRO . 26825 1 22 22 CYS . 26825 1 23 23 GLU . 26825 1 24 24 LYS . 26825 1 25 25 HIS . 26825 1 26 26 ILE . 26825 1 27 27 MET . 26825 1 28 28 GLU . 26825 1 29 29 LYS . 26825 1 30 30 ILE . 26825 1 31 31 GLN . 26825 1 32 32 GLY . 26825 1 33 33 ARG . 26825 1 34 34 GLY . 26825 1 35 35 ASP . 26825 1 36 36 ASP . 26825 1 37 37 ASP . 26825 1 38 38 ASP . 26825 1 39 39 ASP . 26825 1 40 40 ASP . 26825 1 41 41 ASP . 26825 1 42 42 ASP . 26825 1 43 43 ASP . 26825 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 26825 1 . LYS 2 2 26825 1 . TRP 3 3 26825 1 . GLN 4 4 26825 1 . HIS 5 5 26825 1 . GLN 6 6 26825 1 . GLN 7 7 26825 1 . ASP 8 8 26825 1 . SER 9 9 26825 1 . CYS 10 10 26825 1 . ARG 11 11 26825 1 . LYS 12 12 26825 1 . GLN 13 13 26825 1 . LEU 14 14 26825 1 . GLN 15 15 26825 1 . GLY 16 16 26825 1 . VAL 17 17 26825 1 . ASN 18 18 26825 1 . LEU 19 19 26825 1 . THR 20 20 26825 1 . PRO 21 21 26825 1 . CYS 22 22 26825 1 . GLU 23 23 26825 1 . LYS 24 24 26825 1 . HIS 25 25 26825 1 . ILE 26 26 26825 1 . MET 27 27 26825 1 . GLU 28 28 26825 1 . LYS 29 29 26825 1 . ILE 30 30 26825 1 . GLN 31 31 26825 1 . GLY 32 32 26825 1 . ARG 33 33 26825 1 . GLY 34 34 26825 1 . ASP 35 35 26825 1 . ASP 36 36 26825 1 . ASP 37 37 26825 1 . ASP 38 38 26825 1 . ASP 39 39 26825 1 . ASP 40 40 26825 1 . ASP 41 41 26825 1 . ASP 42 42 26825 1 . ASP 43 43 26825 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 26825 _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 $Lunasin . . 'multiple natural sources' . . . . . . . . . . . . . . . . . . . . . . 26825 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 26825 _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 $Lunasin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pETDuet-1 . . . 26825 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Lunasin_sample _Sample.Sf_category sample _Sample.Sf_framecode Lunasin_sample _Sample.Entry_ID 26825 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 Lunasin '[U-99% 15N]' . . 1 $Lunasin . . 1 . . mM . . . . 26825 1 2 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 26825 1 3 H2O 'natural abundance' . . . . . . 93 . . % . . . . 26825 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 26825 1 5 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 26825 1 stop_ save_ ####################### # Sample conditions # ####################### save_pH35 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH35 _Sample_condition_list.Entry_ID 26825 _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' 20 . mM 26825 1 pH 3.5 . pH 26825 1 pressure 1 . atm 26825 1 temperature 273 . K 26825 1 stop_ save_ save_pH65 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH65 _Sample_condition_list.Entry_ID 26825 _Sample_condition_list.ID 2 _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' 20 . mM 26825 2 pH 6.5 . pH 26825 2 pressure 1 . atm 26825 2 temperature 273 . K 26825 2 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 26825 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 26825 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26825 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 26825 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26825 _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 INOVA . 600 . . . 26825 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 26825 _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-15N HSQC' no . . . . . . . . . . 1 $Lunasin_sample isotropic . . 1 $pH35 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26825 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $Lunasin_sample isotropic . . 1 $pH35 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26825 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $Lunasin_sample isotropic . . 1 $pH35 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26825 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $Lunasin_sample isotropic . . 1 $pH35 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26825 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $Lunasin_sample isotropic . . 1 $pH35 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26825 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $Lunasin_sample isotropic . . 2 $pH65 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26825 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $Lunasin_sample isotropic . . 2 $pH65 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26825 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $Lunasin_sample isotropic . . 2 $pH65 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26825 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $Lunasin_sample isotropic . . 2 $pH65 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26825 1 10 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $Lunasin_sample isotropic . . 2 $pH65 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26825 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 26825 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.773 internal indirect 0.2514 . . . . . 26825 1 H 1 water protons . . . . ppm 4.773 internal indirect 1 . . . . . 26825 1 N 15 water protons . . . . ppm 4.773 . indirect 0.1013 . . . . . 26825 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_Lunasinox_pH35 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Lunasinox_pH35 _Assigned_chem_shift_list.Entry_ID 26825 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH35 _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-15N HSQC' . . . 26825 1 2 '2D 1H-1H TOCSY' . . . 26825 1 3 '2D 1H-1H NOESY' . . . 26825 1 4 '3D 1H-15N NOESY' . . . 26825 1 5 '2D 1H-13C HSQC aliphatic' . . . 26825 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CARA . . 26825 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 SER HA H 1 4.147 0.020 . 1 . . . . 1 SER HA . 26825 1 2 . 1 1 1 1 SER HB2 H 1 3.899 0.020 . 2 . . . . 1 SER HB2 . 26825 1 3 . 1 1 1 1 SER HB3 H 1 3.862 0.020 . 2 . . . . 1 SER HB3 . 26825 1 4 . 1 1 1 1 SER CA C 13 57.292 0.3 . 1 . . . . 1 SER CA . 26825 1 5 . 1 1 1 1 SER CB C 13 63.282 0.3 . 1 . . . . 1 SER CB . 26825 1 6 . 1 1 2 2 LYS H H 1 8.738 0.020 . 1 . . . . 2 LYS H . 26825 1 7 . 1 1 2 2 LYS HA H 1 4.231 0.020 . 1 . . . . 2 LYS HA . 26825 1 8 . 1 1 2 2 LYS HB2 H 1 1.613 0.020 . 1 . . . . 2 LYS HB2 . 26825 1 9 . 1 1 2 2 LYS HB3 H 1 1.613 0.020 . 1 . . . . 2 LYS HB3 . 26825 1 10 . 1 1 2 2 LYS HG2 H 1 1.166 0.020 . 1 . . . . 2 LYS HG2 . 26825 1 11 . 1 1 2 2 LYS HG3 H 1 1.166 0.020 . 1 . . . . 2 LYS HG3 . 26825 1 12 . 1 1 2 2 LYS HD2 H 1 1.547 0.020 . 1 . . . . 2 LYS HD2 . 26825 1 13 . 1 1 2 2 LYS HD3 H 1 1.547 0.020 . 1 . . . . 2 LYS HD3 . 26825 1 14 . 1 1 2 2 LYS HE2 H 1 2.837 0.020 . 1 . . . . 2 LYS HE2 . 26825 1 15 . 1 1 2 2 LYS HE3 H 1 2.837 0.020 . 1 . . . . 2 LYS HE3 . 26825 1 16 . 1 1 2 2 LYS CA C 13 57.269 0.3 . 1 . . . . 2 LYS CA . 26825 1 17 . 1 1 2 2 LYS CB C 13 32.900 0.3 . 1 . . . . 2 LYS CB . 26825 1 18 . 1 1 2 2 LYS CG C 13 24.554 0.3 . 1 . . . . 2 LYS CG . 26825 1 19 . 1 1 2 2 LYS CD C 13 29.234 0.3 . 1 . . . . 2 LYS CD . 26825 1 20 . 1 1 2 2 LYS CE C 13 42.073 0.3 . 1 . . . . 2 LYS CE . 26825 1 21 . 1 1 2 2 LYS N N 15 122.100 0.3 . 1 . . . . 2 LYS N . 26825 1 22 . 1 1 3 3 TRP H H 1 8.088 0.020 . 1 . . . . 3 TRP H . 26825 1 23 . 1 1 3 3 TRP HA H 1 4.651 0.020 . 1 . . . . 3 TRP HA . 26825 1 24 . 1 1 3 3 TRP HB2 H 1 3.260 0.020 . 2 . . . . 3 TRP HB2 . 26825 1 25 . 1 1 3 3 TRP HB3 H 1 3.178 0.020 . 2 . . . . 3 TRP HB3 . 26825 1 26 . 1 1 3 3 TRP HD1 H 1 7.224 0.020 . 1 . . . . 3 TRP HD1 . 26825 1 27 . 1 1 3 3 TRP HE1 H 1 10.146 0.020 . 1 . . . . 3 TRP HE1 . 26825 1 28 . 1 1 3 3 TRP HE3 H 1 7.559 0.020 . 1 . . . . 3 TRP HE3 . 26825 1 29 . 1 1 3 3 TRP HZ2 H 1 7.451 0.020 . 1 . . . . 3 TRP HZ2 . 26825 1 30 . 1 1 3 3 TRP HZ3 H 1 7.096 0.020 . 1 . . . . 3 TRP HZ3 . 26825 1 31 . 1 1 3 3 TRP HH2 H 1 7.183 0.020 . 1 . . . . 3 TRP HH2 . 26825 1 32 . 1 1 3 3 TRP CA C 13 57.289 0.3 . 1 . . . . 3 TRP CA . 26825 1 33 . 1 1 3 3 TRP CB C 13 29.482 0.3 . 1 . . . . 3 TRP CB . 26825 1 34 . 1 1 3 3 TRP N N 15 121.143 0.3 . 1 . . . . 3 TRP N . 26825 1 35 . 1 1 3 3 TRP NE1 N 15 129.529 0.3 . 1 . . . . 3 TRP NE1 . 26825 1 36 . 1 1 4 4 GLN H H 1 8.039 0.020 . 1 . . . . 4 GLN H . 26825 1 37 . 1 1 4 4 GLN HA H 1 4.171 0.020 . 1 . . . . 4 GLN HA . 26825 1 38 . 1 1 4 4 GLN HB2 H 1 1.911 0.020 . 2 . . . . 4 GLN HB2 . 26825 1 39 . 1 1 4 4 GLN HB3 H 1 1.816 0.020 . 2 . . . . 4 GLN HB3 . 26825 1 40 . 1 1 4 4 GLN HG2 H 1 2.150 0.020 . 2 . . . . 4 GLN HG2 . 26825 1 41 . 1 1 4 4 GLN HG3 H 1 2.100 0.020 . 2 . . . . 4 GLN HG3 . 26825 1 42 . 1 1 4 4 GLN HE21 H 1 7.438 0.020 . 1 . . . . 4 GLN HE21 . 26825 1 43 . 1 1 4 4 GLN HE22 H 1 6.832 0.020 . 1 . . . . 4 GLN HE22 . 26825 1 44 . 1 1 4 4 GLN CA C 13 56.122 0.3 . 1 . . . . 4 GLN CA . 26825 1 45 . 1 1 4 4 GLN CB C 13 29.595 0.3 . 1 . . . . 4 GLN CB . 26825 1 46 . 1 1 4 4 GLN CG C 13 33.737 0.3 . 1 . . . . 4 GLN CG . 26825 1 47 . 1 1 4 4 GLN N N 15 121.653 0.3 . 1 . . . . 4 GLN N . 26825 1 48 . 1 1 4 4 GLN NE2 N 15 112.479 0.3 . 1 . . . . 4 GLN NE2 . 26825 1 49 . 1 1 5 5 HIS H H 1 8.337 0.020 . 1 . . . . 5 HIS H . 26825 1 50 . 1 1 5 5 HIS HA H 1 4.560 0.020 . 1 . . . . 5 HIS HA . 26825 1 51 . 1 1 5 5 HIS HB2 H 1 3.226 0.020 . 2 . . . . 5 HIS HB2 . 26825 1 52 . 1 1 5 5 HIS HB3 H 1 3.109 0.020 . 2 . . . . 5 HIS HB3 . 26825 1 53 . 1 1 5 5 HIS HD2 H 1 7.231 0.020 . 1 . . . . 5 HIS HD2 . 26825 1 54 . 1 1 5 5 HIS HE1 H 1 8.567 0.020 . 1 . . . . 5 HIS HE1 . 26825 1 55 . 1 1 5 5 HIS CA C 13 55.519 0.3 . 1 . . . . 5 HIS CA . 26825 1 56 . 1 1 5 5 HIS CB C 13 28.795 0.3 . 1 . . . . 5 HIS CB . 26825 1 57 . 1 1 5 5 HIS N N 15 119.037 0.3 . 1 . . . . 5 HIS N . 26825 1 58 . 1 1 6 6 GLN H H 1 8.446 0.020 . 1 . . . . 6 GLN H . 26825 1 59 . 1 1 6 6 GLN HA H 1 4.270 0.020 . 1 . . . . 6 GLN HA . 26825 1 60 . 1 1 6 6 GLN HB2 H 1 2.072 0.020 . 2 . . . . 6 GLN HB2 . 26825 1 61 . 1 1 6 6 GLN HB3 H 1 1.979 0.020 . 2 . . . . 6 GLN HB3 . 26825 1 62 . 1 1 6 6 GLN HG2 H 1 2.325 0.020 . 1 . . . . 6 GLN HG2 . 26825 1 63 . 1 1 6 6 GLN HG3 H 1 2.325 0.020 . 1 . . . . 6 GLN HG3 . 26825 1 64 . 1 1 6 6 GLN HE21 H 1 7.497 0.020 . 1 . . . . 6 GLN HE21 . 26825 1 65 . 1 1 6 6 GLN HE22 H 1 6.843 0.020 . 1 . . . . 6 GLN HE22 . 26825 1 66 . 1 1 6 6 GLN CA C 13 56.268 0.3 . 1 . . . . 6 GLN CA . 26825 1 67 . 1 1 6 6 GLN CB C 13 29.467 0.3 . 1 . . . . 6 GLN CB . 26825 1 68 . 1 1 6 6 GLN CG C 13 33.756 0.3 . 1 . . . . 6 GLN CG . 26825 1 69 . 1 1 6 6 GLN N N 15 121.769 0.3 . 1 . . . . 6 GLN N . 26825 1 70 . 1 1 6 6 GLN NE2 N 15 112.336 0.3 . 1 . . . . 6 GLN NE2 . 26825 1 71 . 1 1 7 7 GLN H H 1 8.522 0.020 . 1 . . . . 7 GLN H . 26825 1 72 . 1 1 7 7 GLN HA H 1 4.277 0.020 . 1 . . . . 7 GLN HA . 26825 1 73 . 1 1 7 7 GLN HB2 H 1 2.058 0.020 . 2 . . . . 7 GLN HB2 . 26825 1 74 . 1 1 7 7 GLN HB3 H 1 1.955 0.020 . 2 . . . . 7 GLN HB3 . 26825 1 75 . 1 1 7 7 GLN HG2 H 1 2.309 0.020 . 1 . . . . 7 GLN HG2 . 26825 1 76 . 1 1 7 7 GLN HG3 H 1 2.309 0.020 . 1 . . . . 7 GLN HG3 . 26825 1 77 . 1 1 7 7 GLN HE21 H 1 7.461 0.020 . 1 . . . . 7 GLN HE21 . 26825 1 78 . 1 1 7 7 GLN HE22 H 1 6.843 0.020 . 1 . . . . 7 GLN HE22 . 26825 1 79 . 1 1 7 7 GLN CA C 13 56.273 0.3 . 1 . . . . 7 GLN CA . 26825 1 80 . 1 1 7 7 GLN CB C 13 29.518 0.3 . 1 . . . . 7 GLN CB . 26825 1 81 . 1 1 7 7 GLN CG C 13 33.761 0.3 . 1 . . . . 7 GLN CG . 26825 1 82 . 1 1 7 7 GLN N N 15 121.541 0.3 . 1 . . . . 7 GLN N . 26825 1 83 . 1 1 7 7 GLN NE2 N 15 112.394 0.3 . 1 . . . . 7 GLN NE2 . 26825 1 84 . 1 1 8 8 ASP H H 1 8.431 0.020 . 1 . . . . 8 ASP H . 26825 1 85 . 1 1 8 8 ASP HA H 1 4.645 0.020 . 1 . . . . 8 ASP HA . 26825 1 86 . 1 1 8 8 ASP HB2 H 1 2.807 0.020 . 2 . . . . 8 ASP HB2 . 26825 1 87 . 1 1 8 8 ASP HB3 H 1 2.750 0.020 . 2 . . . . 8 ASP HB3 . 26825 1 88 . 1 1 8 8 ASP CA C 13 54.228 0.3 . 1 . . . . 8 ASP CA . 26825 1 89 . 1 1 8 8 ASP CB C 13 39.328 0.3 . 1 . . . . 8 ASP CB . 26825 1 90 . 1 1 8 8 ASP N N 15 121.246 0.3 . 1 . . . . 8 ASP N . 26825 1 91 . 1 1 9 9 SER H H 1 8.299 0.020 . 1 . . . . 9 SER H . 26825 1 92 . 1 1 9 9 SER HA H 1 4.380 0.020 . 1 . . . . 9 SER HA . 26825 1 93 . 1 1 9 9 SER HB2 H 1 3.899 0.020 . 2 . . . . 9 SER HB2 . 26825 1 94 . 1 1 9 9 SER HB3 H 1 3.849 0.020 . 2 . . . . 9 SER HB3 . 26825 1 95 . 1 1 9 9 SER CA C 13 59.170 0.3 . 1 . . . . 9 SER CA . 26825 1 96 . 1 1 9 9 SER CB C 13 63.781 0.3 . 1 . . . . 9 SER CB . 26825 1 97 . 1 1 9 9 SER N N 15 116.425 0.3 . 1 . . . . 9 SER N . 26825 1 98 . 1 1 10 10 CYS H H 1 8.412 0.020 . 1 . . . . 10 CYS H . 26825 1 99 . 1 1 10 10 CYS HA H 1 4.651 0.020 . 1 . . . . 10 CYS HA . 26825 1 100 . 1 1 10 10 CYS HB2 H 1 3.204 0.020 . 2 . . . . 10 CYS HB2 . 26825 1 101 . 1 1 10 10 CYS HB3 H 1 3.071 0.020 . 2 . . . . 10 CYS HB3 . 26825 1 102 . 1 1 10 10 CYS CB C 13 40.899 0.3 . 1 . . . . 10 CYS CB . 26825 1 103 . 1 1 10 10 CYS N N 15 120.274 0.3 . 1 . . . . 10 CYS N . 26825 1 104 . 1 1 11 11 ARG H H 1 8.228 0.020 . 1 . . . . 11 ARG H . 26825 1 105 . 1 1 11 11 ARG HA H 1 4.285 0.020 . 1 . . . . 11 ARG HA . 26825 1 106 . 1 1 11 11 ARG HB2 H 1 1.762 0.020 . 2 . . . . 11 ARG HB2 . 26825 1 107 . 1 1 11 11 ARG HB3 H 1 1.858 0.020 . 2 . . . . 11 ARG HB3 . 26825 1 108 . 1 1 11 11 ARG HG2 H 1 1.619 0.020 . 1 . . . . 11 ARG HG2 . 26825 1 109 . 1 1 11 11 ARG HG3 H 1 1.619 0.020 . 1 . . . . 11 ARG HG3 . 26825 1 110 . 1 1 11 11 ARG HD2 H 1 3.179 0.020 . 1 . . . . 11 ARG HD2 . 26825 1 111 . 1 1 11 11 ARG HD3 H 1 3.179 0.020 . 1 . . . . 11 ARG HD3 . 26825 1 112 . 1 1 11 11 ARG HE H 1 7.213 0.020 . 1 . . . . 11 ARG HE . 26825 1 113 . 1 1 11 11 ARG CA C 13 56.470 0.3 . 1 . . . . 11 ARG CA . 26825 1 114 . 1 1 11 11 ARG CB C 13 30.831 0.3 . 1 . . . . 11 ARG CB . 26825 1 115 . 1 1 11 11 ARG CG C 13 27.251 0.3 . 1 . . . . 11 ARG CG . 26825 1 116 . 1 1 11 11 ARG CD C 13 43.430 0.3 . 1 . . . . 11 ARG CD . 26825 1 117 . 1 1 11 11 ARG N N 15 122.180 0.3 . 1 . . . . 11 ARG N . 26825 1 118 . 1 1 11 11 ARG NE N 15 84.706 0.3 . 1 . . . . 11 ARG NE . 26825 1 119 . 1 1 12 12 LYS H H 1 8.182 0.020 . 1 . . . . 12 LYS H . 26825 1 120 . 1 1 12 12 LYS HA H 1 4.235 0.020 . 1 . . . . 12 LYS HA . 26825 1 121 . 1 1 12 12 LYS HB2 H 1 1.804 0.020 . 2 . . . . 12 LYS HB2 . 26825 1 122 . 1 1 12 12 LYS HB3 H 1 1.735 0.020 . 2 . . . . 12 LYS HB3 . 26825 1 123 . 1 1 12 12 LYS HG2 H 1 1.417 0.020 . 2 . . . . 12 LYS HG2 . 26825 1 124 . 1 1 12 12 LYS HG3 H 1 1.368 0.020 . 2 . . . . 12 LYS HG3 . 26825 1 125 . 1 1 12 12 LYS HD2 H 1 1.655 0.020 . 1 . . . . 12 LYS HD2 . 26825 1 126 . 1 1 12 12 LYS HD3 H 1 1.655 0.020 . 1 . . . . 12 LYS HD3 . 26825 1 127 . 1 1 12 12 LYS HE2 H 1 2.966 0.020 . 1 . . . . 12 LYS HE2 . 26825 1 128 . 1 1 12 12 LYS HE3 H 1 2.966 0.020 . 1 . . . . 12 LYS HE3 . 26825 1 129 . 1 1 12 12 LYS CA C 13 56.703 0.3 . 1 . . . . 12 LYS CA . 26825 1 130 . 1 1 12 12 LYS CB C 13 33.036 0.3 . 1 . . . . 12 LYS CB . 26825 1 131 . 1 1 12 12 LYS CD C 13 29.228 0.3 . 1 . . . . 12 LYS CD . 26825 1 132 . 1 1 12 12 LYS CE C 13 42.192 0.3 . 1 . . . . 12 LYS CE . 26825 1 133 . 1 1 12 12 LYS N N 15 121.605 0.3 . 1 . . . . 12 LYS N . 26825 1 134 . 1 1 13 13 GLN H H 1 8.282 0.020 . 1 . . . . 13 GLN H . 26825 1 135 . 1 1 13 13 GLN HA H 1 4.331 0.020 . 1 . . . . 13 GLN HA . 26825 1 136 . 1 1 13 13 GLN HB2 H 1 2.082 0.020 . 2 . . . . 13 GLN HB2 . 26825 1 137 . 1 1 13 13 GLN HB3 H 1 1.968 0.020 . 2 . . . . 13 GLN HB3 . 26825 1 138 . 1 1 13 13 GLN HG2 H 1 2.339 0.020 . 1 . . . . 13 GLN HG2 . 26825 1 139 . 1 1 13 13 GLN HG3 H 1 2.339 0.020 . 1 . . . . 13 GLN HG3 . 26825 1 140 . 1 1 13 13 GLN HE21 H 1 7.498 0.020 . 1 . . . . 13 GLN HE21 . 26825 1 141 . 1 1 13 13 GLN HE22 H 1 6.843 0.020 . 1 . . . . 13 GLN HE22 . 26825 1 142 . 1 1 13 13 GLN CA C 13 55.969 0.3 . 1 . . . . 13 GLN CA . 26825 1 143 . 1 1 13 13 GLN CB C 13 29.382 0.3 . 1 . . . . 13 GLN CB . 26825 1 144 . 1 1 13 13 GLN CG C 13 33.901 0.3 . 1 . . . . 13 GLN CG . 26825 1 145 . 1 1 13 13 GLN N N 15 121.130 0.3 . 1 . . . . 13 GLN N . 26825 1 146 . 1 1 13 13 GLN NE2 N 15 112.318 0.3 . 1 . . . . 13 GLN NE2 . 26825 1 147 . 1 1 14 14 LEU H H 1 8.239 0.020 . 1 . . . . 14 LEU H . 26825 1 148 . 1 1 14 14 LEU HA H 1 4.355 0.020 . 1 . . . . 14 LEU HA . 26825 1 149 . 1 1 14 14 LEU HB2 H 1 1.624 0.020 . 2 . . . . 14 LEU HB2 . 26825 1 150 . 1 1 14 14 LEU HB3 H 1 1.568 0.020 . 2 . . . . 14 LEU HB3 . 26825 1 151 . 1 1 14 14 LEU HG H 1 1.585 0.020 . 1 . . . . 14 LEU HG . 26825 1 152 . 1 1 14 14 LEU HD11 H 1 0.909 0.020 . 2 . . . . 14 LEU QD1 . 26825 1 153 . 1 1 14 14 LEU HD12 H 1 0.909 0.020 . 2 . . . . 14 LEU QD1 . 26825 1 154 . 1 1 14 14 LEU HD13 H 1 0.909 0.020 . 2 . . . . 14 LEU QD1 . 26825 1 155 . 1 1 14 14 LEU HD21 H 1 0.850 0.020 . 2 . . . . 14 LEU QD2 . 26825 1 156 . 1 1 14 14 LEU HD22 H 1 0.850 0.020 . 2 . . . . 14 LEU QD2 . 26825 1 157 . 1 1 14 14 LEU HD23 H 1 0.850 0.020 . 2 . . . . 14 LEU QD2 . 26825 1 158 . 1 1 14 14 LEU CA C 13 55.301 0.3 . 1 . . . . 14 LEU CA . 26825 1 159 . 1 1 14 14 LEU CB C 13 42.512 0.3 . 1 . . . . 14 LEU CB . 26825 1 160 . 1 1 14 14 LEU CG C 13 27.142 0.3 . 1 . . . . 14 LEU CG . 26825 1 161 . 1 1 14 14 LEU CD1 C 13 25.122 0.3 . 1 . . . . 14 LEU CD1 . 26825 1 162 . 1 1 14 14 LEU CD2 C 13 23.497 0.3 . 1 . . . . 14 LEU CD2 . 26825 1 163 . 1 1 14 14 LEU N N 15 123.105 0.3 . 1 . . . . 14 LEU N . 26825 1 164 . 1 1 15 15 GLN H H 1 8.307 0.020 . 1 . . . . 15 GLN H . 26825 1 165 . 1 1 15 15 GLN HA H 1 4.325 0.020 . 1 . . . . 15 GLN HA . 26825 1 166 . 1 1 15 15 GLN HB2 H 1 2.097 0.020 . 2 . . . . 15 GLN HB2 . 26825 1 167 . 1 1 15 15 GLN HB3 H 1 1.988 0.020 . 2 . . . . 15 GLN HB3 . 26825 1 168 . 1 1 15 15 GLN HG2 H 1 2.340 0.020 . 1 . . . . 15 GLN HG2 . 26825 1 169 . 1 1 15 15 GLN HG3 H 1 2.340 0.020 . 1 . . . . 15 GLN HG3 . 26825 1 170 . 1 1 15 15 GLN HE21 H 1 7.487 0.020 . 1 . . . . 15 GLN HE21 . 26825 1 171 . 1 1 15 15 GLN HE22 H 1 6.843 0.020 . 1 . . . . 15 GLN HE22 . 26825 1 172 . 1 1 15 15 GLN CA C 13 56.065 0.3 . 1 . . . . 15 GLN CA . 26825 1 173 . 1 1 15 15 GLN CB C 13 29.460 0.3 . 1 . . . . 15 GLN CB . 26825 1 174 . 1 1 15 15 GLN CG C 13 33.947 0.3 . 1 . . . . 15 GLN CG . 26825 1 175 . 1 1 15 15 GLN N N 15 120.100 0.3 . 1 . . . . 15 GLN N . 26825 1 176 . 1 1 15 15 GLN NE2 N 15 112.319 0.3 . 1 . . . . 15 GLN NE2 . 26825 1 177 . 1 1 16 16 GLY H H 1 8.415 0.020 . 1 . . . . 16 GLY H . 26825 1 178 . 1 1 16 16 GLY HA2 H 1 3.860 0.020 . 2 . . . . 16 GLY HA2 . 26825 1 179 . 1 1 16 16 GLY HA3 H 1 4.055 0.020 . 2 . . . . 16 GLY HA3 . 26825 1 180 . 1 1 16 16 GLY CA C 13 45.472 0.3 . 1 . . . . 16 GLY CA . 26825 1 181 . 1 1 16 16 GLY N N 15 110.447 0.3 . 1 . . . . 16 GLY N . 26825 1 182 . 1 1 17 17 VAL H H 1 7.966 0.020 . 1 . . . . 17 VAL H . 26825 1 183 . 1 1 17 17 VAL HA H 1 4.141 0.020 . 1 . . . . 17 VAL HA . 26825 1 184 . 1 1 17 17 VAL HB H 1 2.093 0.020 . 1 . . . . 17 VAL HB . 26825 1 185 . 1 1 17 17 VAL HG11 H 1 0.895 0.020 . 2 . . . . 17 VAL QG1 . 26825 1 186 . 1 1 17 17 VAL HG12 H 1 0.895 0.020 . 2 . . . . 17 VAL QG1 . 26825 1 187 . 1 1 17 17 VAL HG13 H 1 0.895 0.020 . 2 . . . . 17 VAL QG1 . 26825 1 188 . 1 1 17 17 VAL HG21 H 1 0.876 0.020 . 2 . . . . 17 VAL QG2 . 26825 1 189 . 1 1 17 17 VAL HG22 H 1 0.876 0.020 . 2 . . . . 17 VAL QG2 . 26825 1 190 . 1 1 17 17 VAL HG23 H 1 0.876 0.020 . 2 . . . . 17 VAL QG2 . 26825 1 191 . 1 1 17 17 VAL CA C 13 62.290 0.3 . 1 . . . . 17 VAL CA . 26825 1 192 . 1 1 17 17 VAL CB C 13 32.873 0.3 . 1 . . . . 17 VAL CB . 26825 1 193 . 1 1 17 17 VAL CG1 C 13 21.163 0.3 . 1 . . . . 17 VAL CG1 . 26825 1 194 . 1 1 17 17 VAL CG2 C 13 20.208 0.3 . 1 . . . . 17 VAL CG2 . 26825 1 195 . 1 1 17 17 VAL N N 15 118.338 0.3 . 1 . . . . 17 VAL N . 26825 1 196 . 1 1 18 18 ASN H H 1 8.425 0.020 . 1 . . . . 18 ASN H . 26825 1 197 . 1 1 18 18 ASN HA H 1 4.694 0.020 . 1 . . . . 18 ASN HA . 26825 1 198 . 1 1 18 18 ASN HB2 H 1 2.740 0.020 . 2 . . . . 18 ASN HB2 . 26825 1 199 . 1 1 18 18 ASN HB3 H 1 2.829 0.020 . 2 . . . . 18 ASN HB3 . 26825 1 200 . 1 1 18 18 ASN HD21 H 1 7.590 0.020 . 1 . . . . 18 ASN HD21 . 26825 1 201 . 1 1 18 18 ASN HD22 H 1 6.929 0.020 . 1 . . . . 18 ASN HD22 . 26825 1 202 . 1 1 18 18 ASN CA C 13 53.584 0.3 . 1 . . . . 18 ASN CA . 26825 1 203 . 1 1 18 18 ASN CB C 13 40.143 0.3 . 1 . . . . 18 ASN CB . 26825 1 204 . 1 1 18 18 ASN N N 15 121.320 0.3 . 1 . . . . 18 ASN N . 26825 1 205 . 1 1 18 18 ASN ND2 N 15 113.140 0.3 . 1 . . . . 18 ASN ND2 . 26825 1 206 . 1 1 19 19 LEU H H 1 8.287 0.020 . 1 . . . . 19 LEU H . 26825 1 207 . 1 1 19 19 LEU HA H 1 4.378 0.020 . 1 . . . . 19 LEU HA . 26825 1 208 . 1 1 19 19 LEU HB2 H 1 1.619 0.020 . 2 . . . . 19 LEU HB2 . 26825 1 209 . 1 1 19 19 LEU HB3 H 1 1.564 0.020 . 2 . . . . 19 LEU HB3 . 26825 1 210 . 1 1 19 19 LEU HG H 1 1.591 0.020 . 1 . . . . 19 LEU HG . 26825 1 211 . 1 1 19 19 LEU HD11 H 1 0.867 0.020 . 2 . . . . 19 LEU QD1 . 26825 1 212 . 1 1 19 19 LEU HD12 H 1 0.867 0.020 . 2 . . . . 19 LEU QD1 . 26825 1 213 . 1 1 19 19 LEU HD13 H 1 0.867 0.020 . 2 . . . . 19 LEU QD1 . 26825 1 214 . 1 1 19 19 LEU HD21 H 1 0.810 0.020 . 2 . . . . 19 LEU QD2 . 26825 1 215 . 1 1 19 19 LEU HD22 H 1 0.810 0.020 . 2 . . . . 19 LEU QD2 . 26825 1 216 . 1 1 19 19 LEU HD23 H 1 0.810 0.020 . 2 . . . . 19 LEU QD2 . 26825 1 217 . 1 1 19 19 LEU CA C 13 55.347 0.3 . 1 . . . . 19 LEU CA . 26825 1 218 . 1 1 19 19 LEU CB C 13 42.679 0.3 . 1 . . . . 19 LEU CB . 26825 1 219 . 1 1 19 19 LEU CG C 13 27.042 0.3 . 1 . . . . 19 LEU CG . 26825 1 220 . 1 1 19 19 LEU CD1 C 13 25.252 0.3 . 1 . . . . 19 LEU CD1 . 26825 1 221 . 1 1 19 19 LEU CD2 C 13 23.476 0.3 . 1 . . . . 19 LEU CD2 . 26825 1 222 . 1 1 19 19 LEU N N 15 122.651 0.3 . 1 . . . . 19 LEU N . 26825 1 223 . 1 1 20 20 THR H H 1 8.147 0.020 . 1 . . . . 20 THR H . 26825 1 224 . 1 1 20 20 THR HA H 1 4.517 0.020 . 1 . . . . 20 THR HA . 26825 1 225 . 1 1 20 20 THR HB H 1 4.255 0.020 . 1 . . . . 20 THR HB . 26825 1 226 . 1 1 20 20 THR HG21 H 1 1.225 0.020 . 1 . . . . 20 THR QG2 . 26825 1 227 . 1 1 20 20 THR HG22 H 1 1.225 0.020 . 1 . . . . 20 THR QG2 . 26825 1 228 . 1 1 20 20 THR HG23 H 1 1.225 0.020 . 1 . . . . 20 THR QG2 . 26825 1 229 . 1 1 20 20 THR CA C 13 60.850 0.3 . 1 . . . . 20 THR CA . 26825 1 230 . 1 1 20 20 THR CB C 13 69.302 0.3 . 1 . . . . 20 THR CB . 26825 1 231 . 1 1 20 20 THR CG2 C 13 21.740 0.3 . 1 . . . . 20 THR CG2 . 26825 1 232 . 1 1 20 20 THR N N 15 116.328 0.3 . 1 . . . . 20 THR N . 26825 1 233 . 1 1 21 21 PRO HA H 1 4.364 0.020 . 1 . . . . 21 PRO HA . 26825 1 234 . 1 1 21 21 PRO HB2 H 1 2.291 0.020 . 2 . . . . 21 PRO HB2 . 26825 1 235 . 1 1 21 21 PRO HB3 H 1 1.882 0.020 . 2 . . . . 21 PRO HB3 . 26825 1 236 . 1 1 21 21 PRO HG2 H 1 1.957 0.020 . 2 . . . . 21 PRO HG2 . 26825 1 237 . 1 1 21 21 PRO HG3 H 1 2.039 0.020 . 2 . . . . 21 PRO HG3 . 26825 1 238 . 1 1 21 21 PRO HD2 H 1 3.673 0.020 . 2 . . . . 21 PRO HD2 . 26825 1 239 . 1 1 21 21 PRO HD3 H 1 3.795 0.020 . 2 . . . . 21 PRO HD3 . 26825 1 240 . 1 1 21 21 PRO CA C 13 64.063 0.3 . 1 . . . . 21 PRO CA . 26825 1 241 . 1 1 21 21 PRO CB C 13 32.082 0.3 . 1 . . . . 21 PRO CB . 26825 1 242 . 1 1 21 21 PRO CG C 13 27.721 0.3 . 1 . . . . 21 PRO CG . 26825 1 243 . 1 1 21 21 PRO CD C 13 50.932 0.3 . 1 . . . . 21 PRO CD . 26825 1 244 . 1 1 22 22 CYS H H 1 8.381 0.020 . 1 . . . . 22 CYS H . 26825 1 245 . 1 1 22 22 CYS HA H 1 4.529 0.020 . 1 . . . . 22 CYS HA . 26825 1 246 . 1 1 22 22 CYS HB2 H 1 3.177 0.020 . 2 . . . . 22 CYS HB2 . 26825 1 247 . 1 1 22 22 CYS HB3 H 1 3.077 0.020 . 2 . . . . 22 CYS HB3 . 26825 1 248 . 1 1 22 22 CYS CB C 13 40.990 0.3 . 1 . . . . 22 CYS CB . 26825 1 249 . 1 1 22 22 CYS N N 15 118.287 0.3 . 1 . . . . 22 CYS N . 26825 1 250 . 1 1 23 23 GLU H H 1 8.275 0.020 . 1 . . . . 23 GLU H . 26825 1 251 . 1 1 23 23 GLU HA H 1 4.259 0.020 . 1 . . . . 23 GLU HA . 26825 1 252 . 1 1 23 23 GLU HB2 H 1 2.042 0.020 . 2 . . . . 23 GLU HB2 . 26825 1 253 . 1 1 23 23 GLU HB3 H 1 1.998 0.020 . 2 . . . . 23 GLU HB3 . 26825 1 254 . 1 1 23 23 GLU HG2 H 1 2.400 0.020 . 1 . . . . 23 GLU HG2 . 26825 1 255 . 1 1 23 23 GLU HG3 H 1 2.400 0.020 . 1 . . . . 23 GLU HG3 . 26825 1 256 . 1 1 23 23 GLU CA C 13 56.390 0.3 . 1 . . . . 23 GLU CA . 26825 1 257 . 1 1 23 23 GLU CB C 13 29.343 0.3 . 1 . . . . 23 GLU CB . 26825 1 258 . 1 1 23 23 GLU CG C 13 33.755 0.3 . 1 . . . . 23 GLU CG . 26825 1 259 . 1 1 23 23 GLU N N 15 122.333 0.3 . 1 . . . . 23 GLU N . 26825 1 260 . 1 1 24 24 LYS H H 1 8.280 0.020 . 1 . . . . 24 LYS H . 26825 1 261 . 1 1 24 24 LYS HA H 1 4.173 0.020 . 1 . . . . 24 LYS HA . 26825 1 262 . 1 1 24 24 LYS HB2 H 1 1.735 0.020 . 2 . . . . 24 LYS HB2 . 26825 1 263 . 1 1 24 24 LYS HB3 H 1 1.696 0.020 . 2 . . . . 24 LYS HB3 . 26825 1 264 . 1 1 24 24 LYS HG2 H 1 1.397 0.020 . 2 . . . . 24 LYS HG2 . 26825 1 265 . 1 1 24 24 LYS HG3 H 1 1.319 0.020 . 2 . . . . 24 LYS HG3 . 26825 1 266 . 1 1 24 24 LYS HD2 H 1 1.624 0.020 . 1 . . . . 24 LYS HD2 . 26825 1 267 . 1 1 24 24 LYS HD3 H 1 1.624 0.020 . 1 . . . . 24 LYS HD3 . 26825 1 268 . 1 1 24 24 LYS HE2 H 1 2.938 0.020 . 1 . . . . 24 LYS HE2 . 26825 1 269 . 1 1 24 24 LYS HE3 H 1 2.938 0.020 . 1 . . . . 24 LYS HE3 . 26825 1 270 . 1 1 24 24 LYS CA C 13 57.157 0.3 . 1 . . . . 24 LYS CA . 26825 1 271 . 1 1 24 24 LYS CB C 13 32.961 0.3 . 1 . . . . 24 LYS CB . 26825 1 272 . 1 1 24 24 LYS CG C 13 25.055 0.3 . 1 . . . . 24 LYS CG . 26825 1 273 . 1 1 24 24 LYS CD C 13 29.246 0.3 . 1 . . . . 24 LYS CD . 26825 1 274 . 1 1 24 24 LYS CE C 13 42.184 0.3 . 1 . . . . 24 LYS CE . 26825 1 275 . 1 1 24 24 LYS N N 15 121.856 0.3 . 1 . . . . 24 LYS N . 26825 1 276 . 1 1 25 25 HIS H H 1 8.422 0.020 . 1 . . . . 25 HIS H . 26825 1 277 . 1 1 25 25 HIS HA H 1 4.650 0.020 . 1 . . . . 25 HIS HA . 26825 1 278 . 1 1 25 25 HIS HB2 H 1 3.232 0.020 . 2 . . . . 25 HIS HB2 . 26825 1 279 . 1 1 25 25 HIS HB3 H 1 3.165 0.020 . 2 . . . . 25 HIS HB3 . 26825 1 280 . 1 1 25 25 HIS HD2 H 1 7.248 0.020 . 1 . . . . 25 HIS HD2 . 26825 1 281 . 1 1 25 25 HIS HE1 H 1 8.595 0.020 . 1 . . . . 25 HIS HE1 . 26825 1 282 . 1 1 25 25 HIS CB C 13 28.893 0.3 . 1 . . . . 25 HIS CB . 26825 1 283 . 1 1 25 25 HIS N N 15 119.126 0.3 . 1 . . . . 25 HIS N . 26825 1 284 . 1 1 26 26 ILE H H 1 8.126 0.020 . 1 . . . . 26 ILE H . 26825 1 285 . 1 1 26 26 ILE HA H 1 4.060 0.020 . 1 . . . . 26 ILE HA . 26825 1 286 . 1 1 26 26 ILE HB H 1 1.835 0.020 . 1 . . . . 26 ILE HB . 26825 1 287 . 1 1 26 26 ILE HG12 H 1 1.453 0.020 . 2 . . . . 26 ILE HG12 . 26825 1 288 . 1 1 26 26 ILE HG13 H 1 1.159 0.020 . 2 . . . . 26 ILE HG13 . 26825 1 289 . 1 1 26 26 ILE HG21 H 1 0.872 0.020 . 1 . . . . 26 ILE QG2 . 26825 1 290 . 1 1 26 26 ILE HG22 H 1 0.872 0.020 . 1 . . . . 26 ILE QG2 . 26825 1 291 . 1 1 26 26 ILE HG23 H 1 0.872 0.020 . 1 . . . . 26 ILE QG2 . 26825 1 292 . 1 1 26 26 ILE HD11 H 1 0.827 0.020 . 1 . . . . 26 ILE QD1 . 26825 1 293 . 1 1 26 26 ILE HD12 H 1 0.827 0.020 . 1 . . . . 26 ILE QD1 . 26825 1 294 . 1 1 26 26 ILE HD13 H 1 0.827 0.020 . 1 . . . . 26 ILE QD1 . 26825 1 295 . 1 1 26 26 ILE CA C 13 61.838 0.3 . 1 . . . . 26 ILE CA . 26825 1 296 . 1 1 26 26 ILE CB C 13 38.712 0.3 . 1 . . . . 26 ILE CB . 26825 1 297 . 1 1 26 26 ILE CG1 C 13 27.541 0.3 . 1 . . . . 26 ILE CG1 . 26825 1 298 . 1 1 26 26 ILE CG2 C 13 17.528 0.3 . 1 . . . . 26 ILE CG2 . 26825 1 299 . 1 1 26 26 ILE CD1 C 13 12.944 0.3 . 1 . . . . 26 ILE CD1 . 26825 1 300 . 1 1 26 26 ILE N N 15 122.042 0.3 . 1 . . . . 26 ILE N . 26825 1 301 . 1 1 27 27 MET H H 1 8.360 0.020 . 1 . . . . 27 MET H . 26825 1 302 . 1 1 27 27 MET HA H 1 4.421 0.020 . 1 . . . . 27 MET HA . 26825 1 303 . 1 1 27 27 MET HB2 H 1 2.065 0.020 . 2 . . . . 27 MET HB2 . 26825 1 304 . 1 1 27 27 MET HB3 H 1 1.998 0.020 . 2 . . . . 27 MET HB3 . 26825 1 305 . 1 1 27 27 MET HG2 H 1 2.581 0.020 . 2 . . . . 27 MET HG2 . 26825 1 306 . 1 1 27 27 MET HG3 H 1 2.516 0.020 . 2 . . . . 27 MET HG3 . 26825 1 307 . 1 1 27 27 MET HE1 H 1 2.060 0.020 . 1 . . . . 27 MET QE . 26825 1 308 . 1 1 27 27 MET HE2 H 1 2.060 0.020 . 1 . . . . 27 MET QE . 26825 1 309 . 1 1 27 27 MET HE3 H 1 2.060 0.020 . 1 . . . . 27 MET QE . 26825 1 310 . 1 1 27 27 MET CA C 13 55.794 0.3 . 1 . . . . 27 MET CA . 26825 1 311 . 1 1 27 27 MET CB C 13 32.635 0.3 . 1 . . . . 27 MET CB . 26825 1 312 . 1 1 27 27 MET CG C 13 32.085 0.3 . 1 . . . . 27 MET CG . 26825 1 313 . 1 1 27 27 MET CE C 13 16.944 0.3 . 1 . . . . 27 MET CE . 26825 1 314 . 1 1 27 27 MET N N 15 123.544 0.3 . 1 . . . . 27 MET N . 26825 1 315 . 1 1 28 28 GLU H H 1 8.230 0.020 . 1 . . . . 28 GLU H . 26825 1 316 . 1 1 28 28 GLU HA H 1 4.295 0.020 . 1 . . . . 28 GLU HA . 26825 1 317 . 1 1 28 28 GLU HB2 H 1 2.048 0.020 . 2 . . . . 28 GLU HB2 . 26825 1 318 . 1 1 28 28 GLU HB3 H 1 1.968 0.020 . 2 . . . . 28 GLU HB3 . 26825 1 319 . 1 1 28 28 GLU HG2 H 1 2.402 0.020 . 1 . . . . 28 GLU HG2 . 26825 1 320 . 1 1 28 28 GLU HG3 H 1 2.402 0.020 . 1 . . . . 28 GLU HG3 . 26825 1 321 . 1 1 28 28 GLU CA C 13 56.281 0.3 . 1 . . . . 28 GLU CA . 26825 1 322 . 1 1 28 28 GLU CB C 13 29.250 0.3 . 1 . . . . 28 GLU CB . 26825 1 323 . 1 1 28 28 GLU CG C 13 33.684 0.3 . 1 . . . . 28 GLU CG . 26825 1 324 . 1 1 28 28 GLU N N 15 121.565 0.3 . 1 . . . . 28 GLU N . 26825 1 325 . 1 1 29 29 LYS H H 1 8.250 0.020 . 1 . . . . 29 LYS H . 26825 1 326 . 1 1 29 29 LYS HA H 1 4.263 0.020 . 1 . . . . 29 LYS HA . 26825 1 327 . 1 1 29 29 LYS HB2 H 1 1.790 0.020 . 2 . . . . 29 LYS HB2 . 26825 1 328 . 1 1 29 29 LYS HB3 H 1 1.740 0.020 . 2 . . . . 29 LYS HB3 . 26825 1 329 . 1 1 29 29 LYS HG2 H 1 1.416 0.020 . 2 . . . . 29 LYS HG2 . 26825 1 330 . 1 1 29 29 LYS HG3 H 1 1.345 0.020 . 2 . . . . 29 LYS HG3 . 26825 1 331 . 1 1 29 29 LYS HD2 H 1 1.649 0.020 . 1 . . . . 29 LYS HD2 . 26825 1 332 . 1 1 29 29 LYS HD3 H 1 1.649 0.020 . 1 . . . . 29 LYS HD3 . 26825 1 333 . 1 1 29 29 LYS HE2 H 1 2.969 0.020 . 1 . . . . 29 LYS HE2 . 26825 1 334 . 1 1 29 29 LYS HE3 H 1 2.969 0.020 . 1 . . . . 29 LYS HE3 . 26825 1 335 . 1 1 29 29 LYS CA C 13 56.696 0.3 . 1 . . . . 29 LYS CA . 26825 1 336 . 1 1 29 29 LYS CB C 13 32.920 0.3 . 1 . . . . 29 LYS CB . 26825 1 337 . 1 1 29 29 LYS CG C 13 24.909 0.3 . 1 . . . . 29 LYS CG . 26825 1 338 . 1 1 29 29 LYS CD C 13 29.167 0.3 . 1 . . . . 29 LYS CD . 26825 1 339 . 1 1 29 29 LYS CE C 13 42.205 0.3 . 1 . . . . 29 LYS CE . 26825 1 340 . 1 1 29 29 LYS N N 15 122.411 0.3 . 1 . . . . 29 LYS N . 26825 1 341 . 1 1 30 30 ILE H H 1 8.133 0.020 . 1 . . . . 30 ILE H . 26825 1 342 . 1 1 30 30 ILE HA H 1 4.112 0.020 . 1 . . . . 30 ILE HA . 26825 1 343 . 1 1 30 30 ILE HB H 1 1.816 0.020 . 1 . . . . 30 ILE HB . 26825 1 344 . 1 1 30 30 ILE HG12 H 1 1.454 0.020 . 2 . . . . 30 ILE HG12 . 26825 1 345 . 1 1 30 30 ILE HG13 H 1 1.162 0.020 . 2 . . . . 30 ILE HG13 . 26825 1 346 . 1 1 30 30 ILE HG21 H 1 0.867 0.020 . 1 . . . . 30 ILE QG2 . 26825 1 347 . 1 1 30 30 ILE HG22 H 1 0.867 0.020 . 1 . . . . 30 ILE QG2 . 26825 1 348 . 1 1 30 30 ILE HG23 H 1 0.867 0.020 . 1 . . . . 30 ILE QG2 . 26825 1 349 . 1 1 30 30 ILE HD11 H 1 0.823 0.020 . 1 . . . . 30 ILE QD1 . 26825 1 350 . 1 1 30 30 ILE HD12 H 1 0.823 0.020 . 1 . . . . 30 ILE QD1 . 26825 1 351 . 1 1 30 30 ILE HD13 H 1 0.823 0.020 . 1 . . . . 30 ILE QD1 . 26825 1 352 . 1 1 30 30 ILE CA C 13 61.327 0.3 . 1 . . . . 30 ILE CA . 26825 1 353 . 1 1 30 30 ILE CB C 13 38.775 0.3 . 1 . . . . 30 ILE CB . 26825 1 354 . 1 1 30 30 ILE CG1 C 13 27.423 0.3 . 1 . . . . 30 ILE CG1 . 26825 1 355 . 1 1 30 30 ILE CG2 C 13 17.461 0.3 . 1 . . . . 30 ILE CG2 . 26825 1 356 . 1 1 30 30 ILE CD1 C 13 12.944 0.3 . 1 . . . . 30 ILE CD1 . 26825 1 357 . 1 1 30 30 ILE N N 15 122.219 0.3 . 1 . . . . 30 ILE N . 26825 1 358 . 1 1 31 31 GLN H H 1 8.449 0.020 . 1 . . . . 31 GLN H . 26825 1 359 . 1 1 31 31 GLN HA H 1 4.309 0.020 . 1 . . . . 31 GLN HA . 26825 1 360 . 1 1 31 31 GLN HB2 H 1 2.082 0.020 . 2 . . . . 31 GLN HB2 . 26825 1 361 . 1 1 31 31 GLN HB3 H 1 1.982 0.020 . 2 . . . . 31 GLN HB3 . 26825 1 362 . 1 1 31 31 GLN HG2 H 1 2.363 0.020 . 1 . . . . 31 GLN HG2 . 26825 1 363 . 1 1 31 31 GLN HG3 H 1 2.363 0.020 . 1 . . . . 31 GLN HG3 . 26825 1 364 . 1 1 31 31 GLN HE21 H 1 7.494 0.020 . 1 . . . . 31 GLN HE21 . 26825 1 365 . 1 1 31 31 GLN HE22 H 1 6.843 0.020 . 1 . . . . 31 GLN HE22 . 26825 1 366 . 1 1 31 31 GLN CA C 13 56.301 0.3 . 1 . . . . 31 GLN CA . 26825 1 367 . 1 1 31 31 GLN CB C 13 29.473 0.3 . 1 . . . . 31 GLN CB . 26825 1 368 . 1 1 31 31 GLN CG C 13 33.892 0.3 . 1 . . . . 31 GLN CG . 26825 1 369 . 1 1 31 31 GLN N N 15 124.447 0.3 . 1 . . . . 31 GLN N . 26825 1 370 . 1 1 31 31 GLN NE2 N 15 112.322 0.3 . 1 . . . . 31 GLN NE2 . 26825 1 371 . 1 1 32 32 GLY H H 1 8.413 0.020 . 1 . . . . 32 GLY H . 26825 1 372 . 1 1 32 32 GLY HA2 H 1 3.956 0.020 . 1 . . . . 32 GLY HA2 . 26825 1 373 . 1 1 32 32 GLY HA3 H 1 3.956 0.020 . 1 . . . . 32 GLY HA3 . 26825 1 374 . 1 1 32 32 GLY CA C 13 45.494 0.3 . 1 . . . . 32 GLY CA . 26825 1 375 . 1 1 32 32 GLY N N 15 110.579 0.3 . 1 . . . . 32 GLY N . 26825 1 376 . 1 1 33 33 ARG H H 1 8.220 0.020 . 1 . . . . 33 ARG H . 26825 1 377 . 1 1 33 33 ARG HA H 1 4.365 0.020 . 1 . . . . 33 ARG HA . 26825 1 378 . 1 1 33 33 ARG HB2 H 1 1.749 0.020 . 2 . . . . 33 ARG HB2 . 26825 1 379 . 1 1 33 33 ARG HB3 H 1 1.876 0.020 . 2 . . . . 33 ARG HB3 . 26825 1 380 . 1 1 33 33 ARG HG2 H 1 1.608 0.020 . 1 . . . . 33 ARG HG2 . 26825 1 381 . 1 1 33 33 ARG HG3 H 1 1.608 0.020 . 1 . . . . 33 ARG HG3 . 26825 1 382 . 1 1 33 33 ARG HD2 H 1 3.177 0.020 . 1 . . . . 33 ARG HD2 . 26825 1 383 . 1 1 33 33 ARG HD3 H 1 3.177 0.020 . 1 . . . . 33 ARG HD3 . 26825 1 384 . 1 1 33 33 ARG HE H 1 7.220 0.020 . 1 . . . . 33 ARG HE . 26825 1 385 . 1 1 33 33 ARG CA C 13 56.137 0.3 . 1 . . . . 33 ARG CA . 26825 1 386 . 1 1 33 33 ARG CB C 13 30.913 0.3 . 1 . . . . 33 ARG CB . 26825 1 387 . 1 1 33 33 ARG CG C 13 27.347 0.3 . 1 . . . . 33 ARG CG . 26825 1 388 . 1 1 33 33 ARG CD C 13 43.438 0.3 . 1 . . . . 33 ARG CD . 26825 1 389 . 1 1 33 33 ARG N N 15 120.470 0.3 . 1 . . . . 33 ARG N . 26825 1 390 . 1 1 33 33 ARG NE N 15 84.755 0.3 . 1 . . . . 33 ARG NE . 26825 1 391 . 1 1 34 34 GLY H H 1 8.488 0.020 . 1 . . . . 34 GLY H . 26825 1 392 . 1 1 34 34 GLY HA2 H 1 3.940 0.020 . 1 . . . . 34 GLY HA2 . 26825 1 393 . 1 1 34 34 GLY HA3 H 1 3.940 0.020 . 1 . . . . 34 GLY HA3 . 26825 1 394 . 1 1 34 34 GLY CA C 13 45.410 0.3 . 1 . . . . 34 GLY CA . 26825 1 395 . 1 1 34 34 GLY N N 15 110.099 0.3 . 1 . . . . 34 GLY N . 26825 1 396 . 1 1 35 35 ASP H H 1 8.306 0.020 . 1 . . . . 35 ASP H . 26825 1 397 . 1 1 35 35 ASP HA H 1 4.652 0.020 . 1 . . . . 35 ASP HA . 26825 1 398 . 1 1 35 35 ASP HB2 H 1 2.861 0.020 . 2 . . . . 35 ASP HB2 . 26825 1 399 . 1 1 35 35 ASP HB3 H 1 2.758 0.020 . 2 . . . . 35 ASP HB3 . 26825 1 400 . 1 1 35 35 ASP CA C 13 53.540 0.3 . 1 . . . . 35 ASP CA . 26825 1 401 . 1 1 35 35 ASP CB C 13 38.924 0.3 . 1 . . . . 35 ASP CB . 26825 1 402 . 1 1 35 35 ASP N N 15 119.297 0.3 . 1 . . . . 35 ASP N . 26825 1 403 . 1 1 36 36 ASP H H 1 8.417 0.020 . 1 . . . . 36 ASP H . 26825 1 404 . 1 1 36 36 ASP HA H 1 4.695 0.020 . 1 . . . . 36 ASP HA . 26825 1 405 . 1 1 36 36 ASP HB2 H 1 2.859 0.020 . 2 . . . . 36 ASP HB2 . 26825 1 406 . 1 1 36 36 ASP HB3 H 1 2.757 0.020 . 2 . . . . 36 ASP HB3 . 26825 1 407 . 1 1 36 36 ASP CA C 13 53.656 0.3 . 1 . . . . 36 ASP CA . 26825 1 408 . 1 1 36 36 ASP CB C 13 39.609 0.3 . 1 . . . . 36 ASP CB . 26825 1 409 . 1 1 36 36 ASP N N 15 119.482 0.3 . 1 . . . . 36 ASP N . 26825 1 410 . 1 1 37 37 ASP H H 1 8.288 0.020 . 1 . . . . 37 ASP H . 26825 1 411 . 1 1 37 37 ASP HA H 1 4.649 0.020 . 1 . . . . 37 ASP HA . 26825 1 412 . 1 1 37 37 ASP HB2 H 1 2.860 0.020 . 2 . . . . 37 ASP HB2 . 26825 1 413 . 1 1 37 37 ASP HB3 H 1 2.774 0.020 . 2 . . . . 37 ASP HB3 . 26825 1 414 . 1 1 37 37 ASP CA C 13 53.651 0.3 . 1 . . . . 37 ASP CA . 26825 1 415 . 1 1 37 37 ASP CB C 13 38.840 0.3 . 1 . . . . 37 ASP CB . 26825 1 416 . 1 1 37 37 ASP N N 15 119.184 0.3 . 1 . . . . 37 ASP N . 26825 1 417 . 1 1 38 38 ASP H H 1 8.288 0.020 . 1 . . . . 38 ASP H . 26825 1 418 . 1 1 38 38 ASP HA H 1 4.649 0.020 . 1 . . . . 38 ASP HA . 26825 1 419 . 1 1 38 38 ASP HB2 H 1 2.860 0.020 . 2 . . . . 38 ASP HB2 . 26825 1 420 . 1 1 38 38 ASP HB3 H 1 2.774 0.020 . 2 . . . . 38 ASP HB3 . 26825 1 421 . 1 1 38 38 ASP CA C 13 53.651 0.3 . 1 . . . . 38 ASP CA . 26825 1 422 . 1 1 38 38 ASP CB C 13 38.840 0.3 . 1 . . . . 38 ASP CB . 26825 1 423 . 1 1 38 38 ASP N N 15 119.184 0.3 . 1 . . . . 38 ASP N . 26825 1 424 . 1 1 39 39 ASP H H 1 8.288 0.020 . 1 . . . . 39 ASP H . 26825 1 425 . 1 1 39 39 ASP HA H 1 4.649 0.020 . 1 . . . . 39 ASP HA . 26825 1 426 . 1 1 39 39 ASP HB2 H 1 2.860 0.020 . 2 . . . . 39 ASP HB2 . 26825 1 427 . 1 1 39 39 ASP HB3 H 1 2.774 0.020 . 2 . . . . 39 ASP HB3 . 26825 1 428 . 1 1 39 39 ASP CA C 13 53.651 0.3 . 1 . . . . 39 ASP CA . 26825 1 429 . 1 1 39 39 ASP CB C 13 38.840 0.3 . 1 . . . . 39 ASP CB . 26825 1 430 . 1 1 39 39 ASP N N 15 119.184 0.3 . 1 . . . . 39 ASP N . 26825 1 431 . 1 1 40 40 ASP H H 1 8.288 0.020 . 1 . . . . 40 ASP H . 26825 1 432 . 1 1 40 40 ASP HA H 1 4.649 0.020 . 1 . . . . 40 ASP HA . 26825 1 433 . 1 1 40 40 ASP HB2 H 1 2.860 0.020 . 2 . . . . 40 ASP HB2 . 26825 1 434 . 1 1 40 40 ASP HB3 H 1 2.774 0.020 . 2 . . . . 40 ASP HB3 . 26825 1 435 . 1 1 40 40 ASP CA C 13 53.651 0.3 . 1 . . . . 40 ASP CA . 26825 1 436 . 1 1 40 40 ASP CB C 13 38.840 0.3 . 1 . . . . 40 ASP CB . 26825 1 437 . 1 1 40 40 ASP N N 15 119.184 0.3 . 1 . . . . 40 ASP N . 26825 1 438 . 1 1 41 41 ASP H H 1 8.288 0.020 . 1 . . . . 41 ASP H . 26825 1 439 . 1 1 41 41 ASP HA H 1 4.649 0.020 . 1 . . . . 41 ASP HA . 26825 1 440 . 1 1 41 41 ASP HB2 H 1 2.860 0.020 . 2 . . . . 41 ASP HB2 . 26825 1 441 . 1 1 41 41 ASP HB3 H 1 2.774 0.020 . 2 . . . . 41 ASP HB3 . 26825 1 442 . 1 1 41 41 ASP CA C 13 53.651 0.3 . 1 . . . . 41 ASP CA . 26825 1 443 . 1 1 41 41 ASP CB C 13 38.840 0.3 . 1 . . . . 41 ASP CB . 26825 1 444 . 1 1 41 41 ASP N N 15 119.184 0.3 . 1 . . . . 41 ASP N . 26825 1 445 . 1 1 42 42 ASP H H 1 8.267 0.020 . 1 . . . . 42 ASP H . 26825 1 446 . 1 1 42 42 ASP HA H 1 4.717 0.020 . 1 . . . . 42 ASP HA . 26825 1 447 . 1 1 42 42 ASP HB2 H 1 2.869 0.020 . 2 . . . . 42 ASP HB2 . 26825 1 448 . 1 1 42 42 ASP HB3 H 1 2.764 0.020 . 2 . . . . 42 ASP HB3 . 26825 1 449 . 1 1 42 42 ASP CA C 13 53.631 0.3 . 1 . . . . 42 ASP CA . 26825 1 450 . 1 1 42 42 ASP CB C 13 38.839 0.3 . 1 . . . . 42 ASP CB . 26825 1 451 . 1 1 42 42 ASP N N 15 119.266 0.3 . 1 . . . . 42 ASP N . 26825 1 452 . 1 1 43 43 ASP H H 1 7.988 0.020 . 1 . . . . 43 ASP H . 26825 1 453 . 1 1 43 43 ASP HA H 1 4.547 0.020 . 1 . . . . 43 ASP HA . 26825 1 454 . 1 1 43 43 ASP HB2 H 1 2.832 0.020 . 2 . . . . 43 ASP HB2 . 26825 1 455 . 1 1 43 43 ASP HB3 H 1 2.795 0.020 . 2 . . . . 43 ASP HB3 . 26825 1 456 . 1 1 43 43 ASP CB C 13 38.781 0.3 . 1 . . . . 43 ASP CB . 26825 1 457 . 1 1 43 43 ASP N N 15 122.617 0.3 . 1 . . . . 43 ASP N . 26825 1 stop_ save_ save_Lunasinox_pH65 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Lunasinox_pH65 _Assigned_chem_shift_list.Entry_ID 26825 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $pH65 _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 6 '2D 1H-15N HSQC' . . . 26825 2 7 '2D 1H-1H TOCSY' . . . 26825 2 8 '2D 1H-1H NOESY' . . . 26825 2 9 '3D 1H-15N NOESY' . . . 26825 2 10 '2D 1H-13C HSQC aliphatic' . . . 26825 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CARA . . 26825 2 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 SER HA H 1 4.169 0.020 . 1 . . . . 1 SER HA . 26825 2 2 . 1 1 1 1 SER HB2 H 1 3.907 0.020 . 2 . . . . 1 SER HB2 . 26825 2 3 . 1 1 1 1 SER HB3 H 1 3.862 0.020 . 2 . . . . 1 SER HB3 . 26825 2 4 . 1 1 1 1 SER CA C 13 57.233 0.3 . 1 . . . . 1 SER CA . 26825 2 5 . 1 1 1 1 SER CB C 13 63.541 0.3 . 1 . . . . 1 SER CB . 26825 2 6 . 1 1 2 2 LYS H H 1 8.200 0.020 . 1 . . . . 2 LYS H . 26825 2 7 . 1 1 2 2 LYS HA H 1 4.205 0.020 . 1 . . . . 2 LYS HA . 26825 2 8 . 1 1 2 2 LYS HB2 H 1 1.620 0.020 . 1 . . . . 2 LYS HB2 . 26825 2 9 . 1 1 2 2 LYS HB3 H 1 1.620 0.020 . 1 . . . . 2 LYS HB3 . 26825 2 10 . 1 1 2 2 LYS HG2 H 1 1.168 0.020 . 1 . . . . 2 LYS HG2 . 26825 2 11 . 1 1 2 2 LYS HG3 H 1 1.168 0.020 . 1 . . . . 2 LYS HG3 . 26825 2 12 . 1 1 2 2 LYS HD2 H 1 1.537 0.020 . 1 . . . . 2 LYS HD2 . 26825 2 13 . 1 1 2 2 LYS HD3 H 1 1.537 0.020 . 1 . . . . 2 LYS HD3 . 26825 2 14 . 1 1 2 2 LYS HE2 H 1 2.833 0.020 . 1 . . . . 2 LYS HE2 . 26825 2 15 . 1 1 2 2 LYS HE3 H 1 2.833 0.020 . 1 . . . . 2 LYS HE3 . 26825 2 16 . 1 1 2 2 LYS CA C 13 57.697 0.3 . 1 . . . . 2 LYS CA . 26825 2 17 . 1 1 2 2 LYS CB C 13 32.672 0.3 . 1 . . . . 2 LYS CB . 26825 2 18 . 1 1 2 2 LYS CG C 13 24.593 0.3 . 1 . . . . 2 LYS CG . 26825 2 19 . 1 1 2 2 LYS CD C 13 29.171 0.3 . 1 . . . . 2 LYS CD . 26825 2 20 . 1 1 2 2 LYS CE C 13 42.037 0.3 . 1 . . . . 2 LYS CE . 26825 2 21 . 1 1 3 3 TRP H H 1 8.265 0.020 . 1 . . . . 3 TRP H . 26825 2 22 . 1 1 3 3 TRP HA H 1 4.598 0.020 . 1 . . . . 3 TRP HA . 26825 2 23 . 1 1 3 3 TRP HB2 H 1 3.232 0.020 . 2 . . . . 3 TRP HB2 . 26825 2 24 . 1 1 3 3 TRP HB3 H 1 3.204 0.020 . 2 . . . . 3 TRP HB3 . 26825 2 25 . 1 1 3 3 TRP HD1 H 1 7.233 0.020 . 1 . . . . 3 TRP HD1 . 26825 2 26 . 1 1 3 3 TRP HE1 H 1 10.198 0.020 . 1 . . . . 3 TRP HE1 . 26825 2 27 . 1 1 3 3 TRP HE3 H 1 7.504 0.020 . 1 . . . . 3 TRP HE3 . 26825 2 28 . 1 1 3 3 TRP HZ2 H 1 7.435 0.020 . 1 . . . . 3 TRP HZ2 . 26825 2 29 . 1 1 3 3 TRP HZ3 H 1 7.066 0.020 . 1 . . . . 3 TRP HZ3 . 26825 2 30 . 1 1 3 3 TRP HH2 H 1 7.163 0.020 . 1 . . . . 3 TRP HH2 . 26825 2 31 . 1 1 3 3 TRP CA C 13 57.744 0.3 . 1 . . . . 3 TRP CA . 26825 2 32 . 1 1 3 3 TRP CB C 13 29.358 0.3 . 1 . . . . 3 TRP CB . 26825 2 33 . 1 1 3 3 TRP N N 15 120.707 0.3 . 1 . . . . 3 TRP N . 26825 2 34 . 1 1 3 3 TRP NE1 N 15 129.722 0.3 . 1 . . . . 3 TRP NE1 . 26825 2 35 . 1 1 4 4 GLN H H 1 8.016 0.020 . 1 . . . . 4 GLN H . 26825 2 36 . 1 1 4 4 GLN HA H 1 4.039 0.020 . 1 . . . . 4 GLN HA . 26825 2 37 . 1 1 4 4 GLN HB2 H 1 1.886 0.020 . 2 . . . . 4 GLN HB2 . 26825 2 38 . 1 1 4 4 GLN HB3 H 1 1.813 0.020 . 2 . . . . 4 GLN HB3 . 26825 2 39 . 1 1 4 4 GLN HG2 H 1 2.089 0.020 . 2 . . . . 4 GLN HG2 . 26825 2 40 . 1 1 4 4 GLN HG3 H 1 2.008 0.020 . 2 . . . . 4 GLN HG3 . 26825 2 41 . 1 1 4 4 GLN HE21 H 1 7.449 0.020 . 1 . . . . 4 GLN HE21 . 26825 2 42 . 1 1 4 4 GLN HE22 H 1 6.828 0.020 . 1 . . . . 4 GLN HE22 . 26825 2 43 . 1 1 4 4 GLN CA C 13 56.776 0.3 . 1 . . . . 4 GLN CA . 26825 2 44 . 1 1 4 4 GLN CB C 13 29.176 0.3 . 1 . . . . 4 GLN CB . 26825 2 45 . 1 1 4 4 GLN CG C 13 33.670 0.3 . 1 . . . . 4 GLN CG . 26825 2 46 . 1 1 4 4 GLN N N 15 120.691 0.3 . 1 . . . . 4 GLN N . 26825 2 47 . 1 1 4 4 GLN NE2 N 15 112.609 0.3 . 1 . . . . 4 GLN NE2 . 26825 2 48 . 1 1 5 5 HIS H H 1 8.171 0.020 . 1 . . . . 5 HIS H . 26825 2 49 . 1 1 5 5 HIS HA H 1 4.563 0.020 . 1 . . . . 5 HIS HA . 26825 2 50 . 1 1 5 5 HIS HB2 H 1 3.212 0.020 . 2 . . . . 5 HIS HB2 . 26825 2 51 . 1 1 5 5 HIS HB3 H 1 3.128 0.020 . 2 . . . . 5 HIS HB3 . 26825 2 52 . 1 1 5 5 HIS HD2 H 1 7.129 0.020 . 1 . . . . 5 HIS HD2 . 26825 2 53 . 1 1 5 5 HIS HE1 H 1 8.231 0.020 . 1 . . . . 5 HIS HE1 . 26825 2 54 . 1 1 5 5 HIS CA C 13 56.292 0.3 . 1 . . . . 5 HIS CA . 26825 2 55 . 1 1 5 5 HIS CB C 13 29.414 0.3 . 1 . . . . 5 HIS CB . 26825 2 56 . 1 1 5 5 HIS N N 15 118.804 0.3 . 1 . . . . 5 HIS N . 26825 2 57 . 1 1 6 6 GLN H H 1 8.325 0.020 . 1 . . . . 6 GLN H . 26825 2 58 . 1 1 6 6 GLN HA H 1 4.235 0.020 . 1 . . . . 6 GLN HA . 26825 2 59 . 1 1 6 6 GLN HB2 H 1 2.070 0.020 . 2 . . . . 6 GLN HB2 . 26825 2 60 . 1 1 6 6 GLN HB3 H 1 1.991 0.020 . 2 . . . . 6 GLN HB3 . 26825 2 61 . 1 1 6 6 GLN HG2 H 1 2.331 0.020 . 1 . . . . 6 GLN HG2 . 26825 2 62 . 1 1 6 6 GLN HG3 H 1 2.331 0.020 . 1 . . . . 6 GLN HG3 . 26825 2 63 . 1 1 6 6 GLN HE21 H 1 7.503 0.020 . 1 . . . . 6 GLN HE21 . 26825 2 64 . 1 1 6 6 GLN HE22 H 1 6.851 0.020 . 1 . . . . 6 GLN HE22 . 26825 2 65 . 1 1 6 6 GLN CA C 13 56.804 0.3 . 1 . . . . 6 GLN CA . 26825 2 66 . 1 1 6 6 GLN CB C 13 29.214 0.3 . 1 . . . . 6 GLN CB . 26825 2 67 . 1 1 6 6 GLN CG C 13 33.764 0.3 . 1 . . . . 6 GLN CG . 26825 2 68 . 1 1 6 6 GLN N N 15 120.927 0.3 . 1 . . . . 6 GLN N . 26825 2 69 . 1 1 6 6 GLN NE2 N 15 112.306 0.3 . 1 . . . . 6 GLN NE2 . 26825 2 70 . 1 1 7 7 GLN H H 1 8.432 0.020 . 1 . . . . 7 GLN H . 26825 2 71 . 1 1 7 7 GLN HA H 1 4.189 0.020 . 1 . . . . 7 GLN HA . 26825 2 72 . 1 1 7 7 GLN HB2 H 1 2.063 0.020 . 2 . . . . 7 GLN HB2 . 26825 2 73 . 1 1 7 7 GLN HB3 H 1 1.937 0.020 . 2 . . . . 7 GLN HB3 . 26825 2 74 . 1 1 7 7 GLN HG2 H 1 2.247 0.020 . 1 . . . . 7 GLN HG2 . 26825 2 75 . 1 1 7 7 GLN HG3 H 1 2.247 0.020 . 1 . . . . 7 GLN HG3 . 26825 2 76 . 1 1 7 7 GLN HE21 H 1 7.397 0.020 . 1 . . . . 7 GLN HE21 . 26825 2 77 . 1 1 7 7 GLN HE22 H 1 6.835 0.020 . 1 . . . . 7 GLN HE22 . 26825 2 78 . 1 1 7 7 GLN CA C 13 56.797 0.3 . 1 . . . . 7 GLN CA . 26825 2 79 . 1 1 7 7 GLN CB C 13 29.349 0.3 . 1 . . . . 7 GLN CB . 26825 2 80 . 1 1 7 7 GLN CG C 13 33.817 0.3 . 1 . . . . 7 GLN CG . 26825 2 81 . 1 1 7 7 GLN N N 15 120.663 0.3 . 1 . . . . 7 GLN N . 26825 2 82 . 1 1 7 7 GLN NE2 N 15 112.349 0.3 . 1 . . . . 7 GLN NE2 . 26825 2 83 . 1 1 8 8 ASP H H 1 8.340 0.020 . 1 . . . . 8 ASP H . 26825 2 84 . 1 1 8 8 ASP HA H 1 4.533 0.020 . 1 . . . . 8 ASP HA . 26825 2 85 . 1 1 8 8 ASP HB2 H 1 2.684 0.020 . 1 . . . . 8 ASP HB2 . 26825 2 86 . 1 1 8 8 ASP HB3 H 1 2.684 0.020 . 1 . . . . 8 ASP HB3 . 26825 2 87 . 1 1 8 8 ASP CA C 13 55.278 0.3 . 1 . . . . 8 ASP CA . 26825 2 88 . 1 1 8 8 ASP CB C 13 41.373 0.3 . 1 . . . . 8 ASP CB . 26825 2 89 . 1 1 8 8 ASP N N 15 121.003 0.3 . 1 . . . . 8 ASP N . 26825 2 90 . 1 1 9 9 SER H H 1 8.231 0.020 . 1 . . . . 9 SER H . 26825 2 91 . 1 1 9 9 SER HA H 1 4.299 0.020 . 1 . . . . 9 SER HA . 26825 2 92 . 1 1 9 9 SER HB2 H 1 3.917 0.020 . 2 . . . . 9 SER HB2 . 26825 2 93 . 1 1 9 9 SER HB3 H 1 3.856 0.020 . 2 . . . . 9 SER HB3 . 26825 2 94 . 1 1 9 9 SER CA C 13 59.749 0.3 . 1 . . . . 9 SER CA . 26825 2 95 . 1 1 9 9 SER CB C 13 63.621 0.3 . 1 . . . . 9 SER CB . 26825 2 96 . 1 1 9 9 SER N N 15 115.862 0.3 . 1 . . . . 9 SER N . 26825 2 97 . 1 1 10 10 CYS H H 1 8.373 0.020 . 1 . . . . 10 CYS H . 26825 2 98 . 1 1 10 10 CYS HA H 1 4.582 0.020 . 1 . . . . 10 CYS HA . 26825 2 99 . 1 1 10 10 CYS HB2 H 1 3.209 0.020 . 2 . . . . 10 CYS HB2 . 26825 2 100 . 1 1 10 10 CYS HB3 H 1 3.093 0.020 . 2 . . . . 10 CYS HB3 . 26825 2 101 . 1 1 10 10 CYS CB C 13 40.659 0.3 . 1 . . . . 10 CYS CB . 26825 2 102 . 1 1 10 10 CYS N N 15 120.053 0.3 . 1 . . . . 10 CYS N . 26825 2 103 . 1 1 11 11 ARG H H 1 8.145 0.020 . 1 . . . . 11 ARG H . 26825 2 104 . 1 1 11 11 ARG HA H 1 4.229 0.020 . 1 . . . . 11 ARG HA . 26825 2 105 . 1 1 11 11 ARG HB2 H 1 1.791 0.020 . 2 . . . . 11 ARG HB2 . 26825 2 106 . 1 1 11 11 ARG HB3 H 1 1.861 0.020 . 2 . . . . 11 ARG HB3 . 26825 2 107 . 1 1 11 11 ARG HG2 H 1 1.619 0.020 . 1 . . . . 11 ARG HG2 . 26825 2 108 . 1 1 11 11 ARG HG3 H 1 1.619 0.020 . 1 . . . . 11 ARG HG3 . 26825 2 109 . 1 1 11 11 ARG HD2 H 1 3.149 0.020 . 1 . . . . 11 ARG HD2 . 26825 2 110 . 1 1 11 11 ARG HD3 H 1 3.149 0.020 . 1 . . . . 11 ARG HD3 . 26825 2 111 . 1 1 11 11 ARG HE H 1 7.287 0.020 . 1 . . . . 11 ARG HE . 26825 2 112 . 1 1 11 11 ARG CA C 13 56.693 0.3 . 1 . . . . 11 ARG CA . 26825 2 113 . 1 1 11 11 ARG CB C 13 30.643 0.3 . 1 . . . . 11 ARG CB . 26825 2 114 . 1 1 11 11 ARG CG C 13 27.096 0.3 . 1 . . . . 11 ARG CG . 26825 2 115 . 1 1 11 11 ARG CD C 13 43.390 0.3 . 1 . . . . 11 ARG CD . 26825 2 116 . 1 1 11 11 ARG N N 15 121.305 0.3 . 1 . . . . 11 ARG N . 26825 2 117 . 1 1 11 11 ARG NE N 15 84.587 0.3 . 1 . . . . 11 ARG NE . 26825 2 118 . 1 1 12 12 LYS H H 1 8.069 0.020 . 1 . . . . 12 LYS H . 26825 2 119 . 1 1 12 12 LYS HA H 1 4.216 0.020 . 1 . . . . 12 LYS HA . 26825 2 120 . 1 1 12 12 LYS HB2 H 1 1.823 0.020 . 2 . . . . 12 LYS HB2 . 26825 2 121 . 1 1 12 12 LYS HB3 H 1 1.759 0.020 . 2 . . . . 12 LYS HB3 . 26825 2 122 . 1 1 12 12 LYS HG2 H 1 1.441 0.020 . 2 . . . . 12 LYS HG2 . 26825 2 123 . 1 1 12 12 LYS HG3 H 1 1.369 0.020 . 2 . . . . 12 LYS HG3 . 26825 2 124 . 1 1 12 12 LYS HD2 H 1 1.646 0.020 . 1 . . . . 12 LYS HD2 . 26825 2 125 . 1 1 12 12 LYS HD3 H 1 1.646 0.020 . 1 . . . . 12 LYS HD3 . 26825 2 126 . 1 1 12 12 LYS HE2 H 1 2.947 0.020 . 1 . . . . 12 LYS HE2 . 26825 2 127 . 1 1 12 12 LYS HE3 H 1 2.947 0.020 . 1 . . . . 12 LYS HE3 . 26825 2 128 . 1 1 12 12 LYS CA C 13 56.957 0.3 . 1 . . . . 12 LYS CA . 26825 2 129 . 1 1 12 12 LYS CB C 13 32.835 0.3 . 1 . . . . 12 LYS CB . 26825 2 130 . 1 1 12 12 LYS CG C 13 25.105 0.3 . 1 . . . . 12 LYS CG . 26825 2 131 . 1 1 12 12 LYS CD C 13 29.196 0.3 . 1 . . . . 12 LYS CD . 26825 2 132 . 1 1 12 12 LYS CE C 13 42.108 0.3 . 1 . . . . 12 LYS CE . 26825 2 133 . 1 1 12 12 LYS N N 15 120.496 0.3 . 1 . . . . 12 LYS N . 26825 2 134 . 1 1 13 13 GLN H H 1 8.168 0.020 . 1 . . . . 13 GLN H . 26825 2 135 . 1 1 13 13 GLN HA H 1 4.303 0.020 . 1 . . . . 13 GLN HA . 26825 2 136 . 1 1 13 13 GLN HB2 H 1 2.099 0.020 . 2 . . . . 13 GLN HB2 . 26825 2 137 . 1 1 13 13 GLN HB3 H 1 1.994 0.020 . 2 . . . . 13 GLN HB3 . 26825 2 138 . 1 1 13 13 GLN HG2 H 1 2.348 0.020 . 1 . . . . 13 GLN HG2 . 26825 2 139 . 1 1 13 13 GLN HG3 H 1 2.348 0.020 . 1 . . . . 13 GLN HG3 . 26825 2 140 . 1 1 13 13 GLN HE21 H 1 7.493 0.020 . 1 . . . . 13 GLN HE21 . 26825 2 141 . 1 1 13 13 GLN HE22 H 1 6.851 0.020 . 1 . . . . 13 GLN HE22 . 26825 2 142 . 1 1 13 13 GLN CA C 13 56.168 0.3 . 1 . . . . 13 GLN CA . 26825 2 143 . 1 1 13 13 GLN CB C 13 29.307 0.3 . 1 . . . . 13 GLN CB . 26825 2 144 . 1 1 13 13 GLN CG C 13 33.857 0.3 . 1 . . . . 13 GLN CG . 26825 2 145 . 1 1 13 13 GLN N N 15 120.219 0.3 . 1 . . . . 13 GLN N . 26825 2 146 . 1 1 13 13 GLN NE2 N 15 112.307 0.3 . 1 . . . . 13 GLN NE2 . 26825 2 147 . 1 1 14 14 LEU H H 1 8.181 0.020 . 1 . . . . 14 LEU H . 26825 2 148 . 1 1 14 14 LEU HA H 1 4.331 0.020 . 1 . . . . 14 LEU HA . 26825 2 149 . 1 1 14 14 LEU HB2 H 1 1.633 0.020 . 2 . . . . 14 LEU HB2 . 26825 2 150 . 1 1 14 14 LEU HB3 H 1 1.568 0.020 . 2 . . . . 14 LEU HB3 . 26825 2 151 . 1 1 14 14 LEU HG H 1 1.585 0.020 . 1 . . . . 14 LEU HG . 26825 2 152 . 1 1 14 14 LEU HD11 H 1 0.905 0.020 . 2 . . . . 14 LEU QD1 . 26825 2 153 . 1 1 14 14 LEU HD12 H 1 0.905 0.020 . 2 . . . . 14 LEU QD1 . 26825 2 154 . 1 1 14 14 LEU HD13 H 1 0.905 0.020 . 2 . . . . 14 LEU QD1 . 26825 2 155 . 1 1 14 14 LEU HD21 H 1 0.851 0.020 . 2 . . . . 14 LEU QD2 . 26825 2 156 . 1 1 14 14 LEU HD22 H 1 0.851 0.020 . 2 . . . . 14 LEU QD2 . 26825 2 157 . 1 1 14 14 LEU HD23 H 1 0.851 0.020 . 2 . . . . 14 LEU QD2 . 26825 2 158 . 1 1 14 14 LEU CA C 13 55.377 0.3 . 1 . . . . 14 LEU CA . 26825 2 159 . 1 1 14 14 LEU CB C 13 42.480 0.3 . 1 . . . . 14 LEU CB . 26825 2 160 . 1 1 14 14 LEU CG C 13 26.997 0.3 . 1 . . . . 14 LEU CG . 26825 2 161 . 1 1 14 14 LEU CD1 C 13 25.146 0.3 . 1 . . . . 14 LEU CD1 . 26825 2 162 . 1 1 14 14 LEU CD2 C 13 23.461 0.3 . 1 . . . . 14 LEU CD2 . 26825 2 163 . 1 1 14 14 LEU N N 15 122.648 0.3 . 1 . . . . 14 LEU N . 26825 2 164 . 1 1 15 15 GLN H H 1 8.279 0.020 . 1 . . . . 15 GLN H . 26825 2 165 . 1 1 15 15 GLN HA H 1 4.310 0.020 . 1 . . . . 15 GLN HA . 26825 2 166 . 1 1 15 15 GLN HB2 H 1 2.110 0.020 . 2 . . . . 15 GLN HB2 . 26825 2 167 . 1 1 15 15 GLN HB3 H 1 1.988 0.020 . 2 . . . . 15 GLN HB3 . 26825 2 168 . 1 1 15 15 GLN HG2 H 1 2.349 0.020 . 1 . . . . 15 GLN HG2 . 26825 2 169 . 1 1 15 15 GLN HG3 H 1 2.349 0.020 . 1 . . . . 15 GLN HG3 . 26825 2 170 . 1 1 15 15 GLN HE21 H 1 7.502 0.020 . 1 . . . . 15 GLN HE21 . 26825 2 171 . 1 1 15 15 GLN HE22 H 1 6.847 0.020 . 1 . . . . 15 GLN HE22 . 26825 2 172 . 1 1 15 15 GLN CA C 13 56.115 0.3 . 1 . . . . 15 GLN CA . 26825 2 173 . 1 1 15 15 GLN CB C 13 29.362 0.3 . 1 . . . . 15 GLN CB . 26825 2 174 . 1 1 15 15 GLN CG C 13 33.898 0.3 . 1 . . . . 15 GLN CG . 26825 2 175 . 1 1 15 15 GLN N N 15 119.978 0.3 . 1 . . . . 15 GLN N . 26825 2 176 . 1 1 15 15 GLN NE2 N 15 112.165 0.3 . 1 . . . . 15 GLN NE2 . 26825 2 177 . 1 1 16 16 GLY H H 1 8.366 0.020 . 1 . . . . 16 GLY H . 26825 2 178 . 1 1 16 16 GLY HA2 H 1 3.878 0.020 . 2 . . . . 16 GLY HA2 . 26825 2 179 . 1 1 16 16 GLY HA3 H 1 4.037 0.020 . 2 . . . . 16 GLY HA3 . 26825 2 180 . 1 1 16 16 GLY CA C 13 45.361 0.3 . 1 . . . . 16 GLY CA . 26825 2 181 . 1 1 16 16 GLY N N 15 110.066 0.3 . 1 . . . . 16 GLY N . 26825 2 182 . 1 1 17 17 VAL H H 1 7.961 0.020 . 1 . . . . 17 VAL H . 26825 2 183 . 1 1 17 17 VAL HA H 1 4.132 0.020 . 1 . . . . 17 VAL HA . 26825 2 184 . 1 1 17 17 VAL HB H 1 2.084 0.020 . 1 . . . . 17 VAL HB . 26825 2 185 . 1 1 17 17 VAL HG11 H 1 0.897 0.020 . 2 . . . . 17 VAL QG1 . 26825 2 186 . 1 1 17 17 VAL HG12 H 1 0.897 0.020 . 2 . . . . 17 VAL QG1 . 26825 2 187 . 1 1 17 17 VAL HG13 H 1 0.897 0.020 . 2 . . . . 17 VAL QG1 . 26825 2 188 . 1 1 17 17 VAL HG21 H 1 0.875 0.020 . 2 . . . . 17 VAL QG2 . 26825 2 189 . 1 1 17 17 VAL HG22 H 1 0.875 0.020 . 2 . . . . 17 VAL QG2 . 26825 2 190 . 1 1 17 17 VAL HG23 H 1 0.875 0.020 . 2 . . . . 17 VAL QG2 . 26825 2 191 . 1 1 17 17 VAL CA C 13 62.337 0.3 . 1 . . . . 17 VAL CA . 26825 2 192 . 1 1 17 17 VAL CB C 13 32.779 0.3 . 1 . . . . 17 VAL CB . 26825 2 193 . 1 1 17 17 VAL CG1 C 13 21.136 0.3 . 1 . . . . 17 VAL CG1 . 26825 2 194 . 1 1 17 17 VAL CG2 C 13 20.252 0.3 . 1 . . . . 17 VAL CG2 . 26825 2 195 . 1 1 17 17 VAL N N 15 118.277 0.3 . 1 . . . . 17 VAL N . 26825 2 196 . 1 1 18 18 ASN H H 1 8.427 0.020 . 1 . . . . 18 ASN H . 26825 2 197 . 1 1 18 18 ASN HA H 1 4.688 0.020 . 1 . . . . 18 ASN HA . 26825 2 198 . 1 1 18 18 ASN HB2 H 1 2.722 0.020 . 2 . . . . 18 ASN HB2 . 26825 2 199 . 1 1 18 18 ASN HB3 H 1 2.832 0.020 . 2 . . . . 18 ASN HB3 . 26825 2 200 . 1 1 18 18 ASN HD21 H 1 7.589 0.020 . 1 . . . . 18 ASN HD21 . 26825 2 201 . 1 1 18 18 ASN HD22 H 1 6.916 0.020 . 1 . . . . 18 ASN HD22 . 26825 2 202 . 1 1 18 18 ASN CA C 13 54.319 0.3 . 1 . . . . 18 ASN CA . 26825 2 203 . 1 1 18 18 ASN CB C 13 38.879 0.3 . 1 . . . . 18 ASN CB . 26825 2 204 . 1 1 18 18 ASN N N 15 121.139 0.3 . 1 . . . . 18 ASN N . 26825 2 205 . 1 1 18 18 ASN ND2 N 15 113.118 0.3 . 1 . . . . 18 ASN ND2 . 26825 2 206 . 1 1 19 19 LEU H H 1 8.292 0.020 . 1 . . . . 19 LEU H . 26825 2 207 . 1 1 19 19 LEU HA H 1 4.358 0.020 . 1 . . . . 19 LEU HA . 26825 2 208 . 1 1 19 19 LEU HB2 H 1 1.635 0.020 . 2 . . . . 19 LEU HB2 . 26825 2 209 . 1 1 19 19 LEU HB3 H 1 1.556 0.020 . 2 . . . . 19 LEU HB3 . 26825 2 210 . 1 1 19 19 LEU HG H 1 1.571 0.020 . 1 . . . . 19 LEU HG . 26825 2 211 . 1 1 19 19 LEU HD11 H 1 0.861 0.020 . 2 . . . . 19 LEU QD1 . 26825 2 212 . 1 1 19 19 LEU HD12 H 1 0.861 0.020 . 2 . . . . 19 LEU QD1 . 26825 2 213 . 1 1 19 19 LEU HD13 H 1 0.861 0.020 . 2 . . . . 19 LEU QD1 . 26825 2 214 . 1 1 19 19 LEU HD21 H 1 0.809 0.020 . 2 . . . . 19 LEU QD2 . 26825 2 215 . 1 1 19 19 LEU HD22 H 1 0.809 0.020 . 2 . . . . 19 LEU QD2 . 26825 2 216 . 1 1 19 19 LEU HD23 H 1 0.809 0.020 . 2 . . . . 19 LEU QD2 . 26825 2 217 . 1 1 19 19 LEU CA C 13 55.333 0.3 . 1 . . . . 19 LEU CA . 26825 2 218 . 1 1 19 19 LEU CB C 13 42.460 0.3 . 1 . . . . 19 LEU CB . 26825 2 219 . 1 1 19 19 LEU CG C 13 26.967 0.3 . 1 . . . . 19 LEU CG . 26825 2 220 . 1 1 19 19 LEU CD1 C 13 25.214 0.3 . 1 . . . . 19 LEU CD1 . 26825 2 221 . 1 1 19 19 LEU CD2 C 13 23.385 0.3 . 1 . . . . 19 LEU CD2 . 26825 2 222 . 1 1 19 19 LEU N N 15 122.514 0.3 . 1 . . . . 19 LEU N . 26825 2 223 . 1 1 20 20 THR H H 1 8.174 0.020 . 1 . . . . 20 THR H . 26825 2 224 . 1 1 20 20 THR HA H 1 4.533 0.020 . 1 . . . . 20 THR HA . 26825 2 225 . 1 1 20 20 THR HB H 1 4.184 0.020 . 1 . . . . 20 THR HB . 26825 2 226 . 1 1 20 20 THR HG21 H 1 1.219 0.020 . 1 . . . . 20 THR QG2 . 26825 2 227 . 1 1 20 20 THR HG22 H 1 1.219 0.020 . 1 . . . . 20 THR QG2 . 26825 2 228 . 1 1 20 20 THR HG23 H 1 1.219 0.020 . 1 . . . . 20 THR QG2 . 26825 2 229 . 1 1 20 20 THR CA C 13 60.629 0.3 . 1 . . . . 20 THR CA . 26825 2 230 . 1 1 20 20 THR CB C 13 69.547 0.3 . 1 . . . . 20 THR CB . 26825 2 231 . 1 1 20 20 THR CG2 C 13 21.633 0.3 . 1 . . . . 20 THR CG2 . 26825 2 232 . 1 1 20 20 THR N N 15 116.787 0.3 . 1 . . . . 20 THR N . 26825 2 233 . 1 1 21 21 PRO HA H 1 4.390 0.020 . 1 . . . . 21 PRO HA . 26825 2 234 . 1 1 21 21 PRO HB2 H 1 2.284 0.020 . 2 . . . . 21 PRO HB2 . 26825 2 235 . 1 1 21 21 PRO HB3 H 1 1.865 0.020 . 2 . . . . 21 PRO HB3 . 26825 2 236 . 1 1 21 21 PRO HG2 H 1 1.949 0.020 . 2 . . . . 21 PRO HG2 . 26825 2 237 . 1 1 21 21 PRO HG3 H 1 2.023 0.020 . 2 . . . . 21 PRO HG3 . 26825 2 238 . 1 1 21 21 PRO HD2 H 1 3.651 0.020 . 2 . . . . 21 PRO HD2 . 26825 2 239 . 1 1 21 21 PRO HD3 H 1 3.797 0.020 . 2 . . . . 21 PRO HD3 . 26825 2 240 . 1 1 21 21 PRO CA C 13 63.673 0.3 . 1 . . . . 21 PRO CA . 26825 2 241 . 1 1 21 21 PRO CB C 13 32.101 0.3 . 1 . . . . 21 PRO CB . 26825 2 242 . 1 1 21 21 PRO CG C 13 27.646 0.3 . 1 . . . . 21 PRO CG . 26825 2 243 . 1 1 21 21 PRO CD C 13 50.994 0.3 . 1 . . . . 21 PRO CD . 26825 2 244 . 1 1 22 22 CYS H H 1 8.434 0.020 . 1 . . . . 22 CYS H . 26825 2 245 . 1 1 22 22 CYS HA H 1 4.563 0.020 . 1 . . . . 22 CYS HA . 26825 2 246 . 1 1 22 22 CYS HB2 H 1 3.152 0.020 . 2 . . . . 22 CYS HB2 . 26825 2 247 . 1 1 22 22 CYS HB3 H 1 3.023 0.020 . 2 . . . . 22 CYS HB3 . 26825 2 248 . 1 1 22 22 CYS CB C 13 41.054 0.3 . 1 . . . . 22 CYS CB . 26825 2 249 . 1 1 22 22 CYS N N 15 119.217 0.3 . 1 . . . . 22 CYS N . 26825 2 250 . 1 1 23 23 GLU H H 1 8.494 0.020 . 1 . . . . 23 GLU H . 26825 2 251 . 1 1 23 23 GLU HA H 1 4.218 0.020 . 1 . . . . 23 GLU HA . 26825 2 252 . 1 1 23 23 GLU HB2 H 1 1.998 0.020 . 2 . . . . 23 GLU HB2 . 26825 2 253 . 1 1 23 23 GLU HB3 H 1 1.915 0.020 . 2 . . . . 23 GLU HB3 . 26825 2 254 . 1 1 23 23 GLU HG2 H 1 2.250 0.020 . 1 . . . . 23 GLU HG2 . 26825 2 255 . 1 1 23 23 GLU HG3 H 1 2.250 0.020 . 1 . . . . 23 GLU HG3 . 26825 2 256 . 1 1 23 23 GLU CA C 13 57.011 0.3 . 1 . . . . 23 GLU CA . 26825 2 257 . 1 1 23 23 GLU CB C 13 30.367 0.3 . 1 . . . . 23 GLU CB . 26825 2 258 . 1 1 23 23 GLU CG C 13 36.359 0.3 . 1 . . . . 23 GLU CG . 26825 2 259 . 1 1 23 23 GLU N N 15 123.517 0.3 . 1 . . . . 23 GLU N . 26825 2 260 . 1 1 24 24 LYS H H 1 8.288 0.020 . 1 . . . . 24 LYS H . 26825 2 261 . 1 1 24 24 LYS HA H 1 4.156 0.020 . 1 . . . . 24 LYS HA . 26825 2 262 . 1 1 24 24 LYS HB2 H 1 1.698 0.020 . 2 . . . . 24 LYS HB2 . 26825 2 263 . 1 1 24 24 LYS HB3 H 1 1.674 0.020 . 2 . . . . 24 LYS HB3 . 26825 2 264 . 1 1 24 24 LYS HG2 H 1 1.346 0.020 . 2 . . . . 24 LYS HG2 . 26825 2 265 . 1 1 24 24 LYS HG3 H 1 1.291 0.020 . 2 . . . . 24 LYS HG3 . 26825 2 266 . 1 1 24 24 LYS HD2 H 1 1.599 0.020 . 1 . . . . 24 LYS HD2 . 26825 2 267 . 1 1 24 24 LYS HD3 H 1 1.599 0.020 . 1 . . . . 24 LYS HD3 . 26825 2 268 . 1 1 24 24 LYS HE2 H 1 2.911 0.020 . 1 . . . . 24 LYS HE2 . 26825 2 269 . 1 1 24 24 LYS HE3 H 1 2.911 0.020 . 1 . . . . 24 LYS HE3 . 26825 2 270 . 1 1 24 24 LYS CA C 13 57.050 0.3 . 1 . . . . 24 LYS CA . 26825 2 271 . 1 1 24 24 LYS CB C 13 33.107 0.3 . 1 . . . . 24 LYS CB . 26825 2 272 . 1 1 24 24 LYS CG C 13 24.817 0.3 . 1 . . . . 24 LYS CG . 26825 2 273 . 1 1 24 24 LYS CD C 13 29.171 0.3 . 1 . . . . 24 LYS CD . 26825 2 274 . 1 1 24 24 LYS CE C 13 42.082 0.3 . 1 . . . . 24 LYS CE . 26825 2 275 . 1 1 24 24 LYS N N 15 122.217 0.3 . 1 . . . . 24 LYS N . 26825 2 276 . 1 1 25 25 HIS H H 1 8.433 0.020 . 1 . . . . 25 HIS H . 26825 2 277 . 1 1 25 25 HIS HA H 1 4.602 0.020 . 1 . . . . 25 HIS HA . 26825 2 278 . 1 1 25 25 HIS HB2 H 1 3.132 0.020 . 2 . . . . 25 HIS HB2 . 26825 2 279 . 1 1 25 25 HIS HB3 H 1 3.088 0.020 . 2 . . . . 25 HIS HB3 . 26825 2 280 . 1 1 25 25 HIS HD2 H 1 7.081 0.020 . 1 . . . . 25 HIS HD2 . 26825 2 281 . 1 1 25 25 HIS HE1 H 1 8.211 0.020 . 1 . . . . 25 HIS HE1 . 26825 2 282 . 1 1 25 25 HIS CA C 13 56.060 0.3 . 1 . . . . 25 HIS CA . 26825 2 283 . 1 1 25 25 HIS CB C 13 29.455 0.3 . 1 . . . . 25 HIS CB . 26825 2 284 . 1 1 25 25 HIS N N 15 119.711 0.3 . 1 . . . . 25 HIS N . 26825 2 285 . 1 1 26 26 ILE H H 1 7.991 0.020 . 1 . . . . 26 ILE H . 26825 2 286 . 1 1 26 26 ILE HA H 1 4.024 0.020 . 1 . . . . 26 ILE HA . 26825 2 287 . 1 1 26 26 ILE HB H 1 1.826 0.020 . 1 . . . . 26 ILE HB . 26825 2 288 . 1 1 26 26 ILE HG12 H 1 1.398 0.020 . 2 . . . . 26 ILE HG12 . 26825 2 289 . 1 1 26 26 ILE HG13 H 1 1.106 0.020 . 2 . . . . 26 ILE HG13 . 26825 2 290 . 1 1 26 26 ILE HG21 H 1 0.854 0.020 . 1 . . . . 26 ILE QG2 . 26825 2 291 . 1 1 26 26 ILE HG22 H 1 0.854 0.020 . 1 . . . . 26 ILE QG2 . 26825 2 292 . 1 1 26 26 ILE HG23 H 1 0.854 0.020 . 1 . . . . 26 ILE QG2 . 26825 2 293 . 1 1 26 26 ILE HD11 H 1 0.806 0.020 . 1 . . . . 26 ILE QD1 . 26825 2 294 . 1 1 26 26 ILE HD12 H 1 0.806 0.020 . 1 . . . . 26 ILE QD1 . 26825 2 295 . 1 1 26 26 ILE HD13 H 1 0.806 0.020 . 1 . . . . 26 ILE QD1 . 26825 2 296 . 1 1 26 26 ILE CA C 13 61.729 0.3 . 1 . . . . 26 ILE CA . 26825 2 297 . 1 1 26 26 ILE CB C 13 38.449 0.3 . 1 . . . . 26 ILE CB . 26825 2 298 . 1 1 26 26 ILE CG1 C 13 27.511 0.3 . 1 . . . . 26 ILE CG1 . 26825 2 299 . 1 1 26 26 ILE CG2 C 13 17.552 0.3 . 1 . . . . 26 ILE CG2 . 26825 2 300 . 1 1 26 26 ILE CD1 C 13 12.869 0.3 . 1 . . . . 26 ILE CD1 . 26825 2 301 . 1 1 26 26 ILE N N 15 122.040 0.3 . 1 . . . . 26 ILE N . 26825 2 302 . 1 1 27 27 MET H H 1 8.320 0.020 . 1 . . . . 27 MET H . 26825 2 303 . 1 1 27 27 MET HA H 1 4.400 0.020 . 1 . . . . 27 MET HA . 26825 2 304 . 1 1 27 27 MET HB2 H 1 2.049 0.020 . 2 . . . . 27 MET HB2 . 26825 2 305 . 1 1 27 27 MET HB3 H 1 1.978 0.020 . 2 . . . . 27 MET HB3 . 26825 2 306 . 1 1 27 27 MET HG2 H 1 2.568 0.020 . 2 . . . . 27 MET HG2 . 26825 2 307 . 1 1 27 27 MET HG3 H 1 2.484 0.020 . 2 . . . . 27 MET HG3 . 26825 2 308 . 1 1 27 27 MET HE1 H 1 2.060 0.020 . 1 . . . . 27 MET QE . 26825 2 309 . 1 1 27 27 MET HE2 H 1 2.060 0.020 . 1 . . . . 27 MET QE . 26825 2 310 . 1 1 27 27 MET HE3 H 1 2.060 0.020 . 1 . . . . 27 MET QE . 26825 2 311 . 1 1 27 27 MET CA C 13 55.830 0.3 . 1 . . . . 27 MET CA . 26825 2 312 . 1 1 27 27 MET CB C 13 32.747 0.3 . 1 . . . . 27 MET CB . 26825 2 313 . 1 1 27 27 MET CG C 13 32.068 0.3 . 1 . . . . 27 MET CG . 26825 2 314 . 1 1 27 27 MET CE C 13 16.969 0.3 . 1 . . . . 27 MET CE . 26825 2 315 . 1 1 27 27 MET N N 15 123.201 0.3 . 1 . . . . 27 MET N . 26825 2 316 . 1 1 28 28 GLU H H 1 8.282 0.020 . 1 . . . . 28 GLU H . 26825 2 317 . 1 1 28 28 GLU HA H 1 4.198 0.020 . 1 . . . . 28 GLU HA . 26825 2 318 . 1 1 28 28 GLU HB2 H 1 1.996 0.020 . 2 . . . . 28 GLU HB2 . 26825 2 319 . 1 1 28 28 GLU HB3 H 1 1.932 0.020 . 2 . . . . 28 GLU HB3 . 26825 2 320 . 1 1 28 28 GLU HG2 H 1 2.239 0.020 . 1 . . . . 28 GLU HG2 . 26825 2 321 . 1 1 28 28 GLU HG3 H 1 2.239 0.020 . 1 . . . . 28 GLU HG3 . 26825 2 322 . 1 1 28 28 GLU CA C 13 56.910 0.3 . 1 . . . . 28 GLU CA . 26825 2 323 . 1 1 28 28 GLU CB C 13 30.513 0.3 . 1 . . . . 28 GLU CB . 26825 2 324 . 1 1 28 28 GLU CG C 13 36.366 0.3 . 1 . . . . 28 GLU CG . 26825 2 325 . 1 1 28 28 GLU N N 15 121.476 0.3 . 1 . . . . 28 GLU N . 26825 2 326 . 1 1 29 29 LYS H H 1 8.161 0.020 . 1 . . . . 29 LYS H . 26825 2 327 . 1 1 29 29 LYS HA H 1 4.249 0.020 . 1 . . . . 29 LYS HA . 26825 2 328 . 1 1 29 29 LYS HB2 H 1 1.766 0.020 . 2 . . . . 29 LYS HB2 . 26825 2 329 . 1 1 29 29 LYS HB3 H 1 1.740 0.020 . 2 . . . . 29 LYS HB3 . 26825 2 330 . 1 1 29 29 LYS HG2 H 1 1.372 0.020 . 2 . . . . 29 LYS HG2 . 26825 2 331 . 1 1 29 29 LYS HG3 H 1 1.318 0.020 . 2 . . . . 29 LYS HG3 . 26825 2 332 . 1 1 29 29 LYS HD2 H 1 1.711 0.020 . 1 . . . . 29 LYS HD2 . 26825 2 333 . 1 1 29 29 LYS HD3 H 1 1.711 0.020 . 1 . . . . 29 LYS HD3 . 26825 2 334 . 1 1 29 29 LYS HE2 H 1 2.921 0.020 . 1 . . . . 29 LYS HE2 . 26825 2 335 . 1 1 29 29 LYS HE3 H 1 2.921 0.020 . 1 . . . . 29 LYS HE3 . 26825 2 336 . 1 1 29 29 LYS CA C 13 56.597 0.3 . 1 . . . . 29 LYS CA . 26825 2 337 . 1 1 29 29 LYS CB C 13 32.900 0.3 . 1 . . . . 29 LYS CB . 26825 2 338 . 1 1 29 29 LYS CG C 13 24.873 0.3 . 1 . . . . 29 LYS CG . 26825 2 339 . 1 1 29 29 LYS CD C 13 29.181 0.3 . 1 . . . . 29 LYS CD . 26825 2 340 . 1 1 29 29 LYS CE C 13 42.151 0.3 . 1 . . . . 29 LYS CE . 26825 2 341 . 1 1 29 29 LYS N N 15 122.186 0.3 . 1 . . . . 29 LYS N . 26825 2 342 . 1 1 30 30 ILE H H 1 8.180 0.020 . 1 . . . . 30 ILE H . 26825 2 343 . 1 1 30 30 ILE HA H 1 4.086 0.020 . 1 . . . . 30 ILE HA . 26825 2 344 . 1 1 30 30 ILE HB H 1 1.817 0.020 . 1 . . . . 30 ILE HB . 26825 2 345 . 1 1 30 30 ILE HG12 H 1 1.449 0.020 . 2 . . . . 30 ILE HG12 . 26825 2 346 . 1 1 30 30 ILE HG13 H 1 1.153 0.020 . 2 . . . . 30 ILE HG13 . 26825 2 347 . 1 1 30 30 ILE HG21 H 1 0.859 0.020 . 1 . . . . 30 ILE QG2 . 26825 2 348 . 1 1 30 30 ILE HG22 H 1 0.859 0.020 . 1 . . . . 30 ILE QG2 . 26825 2 349 . 1 1 30 30 ILE HG23 H 1 0.859 0.020 . 1 . . . . 30 ILE QG2 . 26825 2 350 . 1 1 30 30 ILE HD11 H 1 0.810 0.020 . 1 . . . . 30 ILE QD1 . 26825 2 351 . 1 1 30 30 ILE HD12 H 1 0.810 0.020 . 1 . . . . 30 ILE QD1 . 26825 2 352 . 1 1 30 30 ILE HD13 H 1 0.810 0.020 . 1 . . . . 30 ILE QD1 . 26825 2 353 . 1 1 30 30 ILE CA C 13 61.439 0.3 . 1 . . . . 30 ILE CA . 26825 2 354 . 1 1 30 30 ILE CB C 13 38.685 0.3 . 1 . . . . 30 ILE CB . 26825 2 355 . 1 1 30 30 ILE CG1 C 13 27.457 0.3 . 1 . . . . 30 ILE CG1 . 26825 2 356 . 1 1 30 30 ILE CG2 C 13 17.502 0.3 . 1 . . . . 30 ILE CG2 . 26825 2 357 . 1 1 30 30 ILE CD1 C 13 12.869 0.3 . 1 . . . . 30 ILE CD1 . 26825 2 358 . 1 1 30 30 ILE N N 15 122.483 0.3 . 1 . . . . 30 ILE N . 26825 2 359 . 1 1 31 31 GLN H H 1 8.417 0.020 . 1 . . . . 31 GLN H . 26825 2 360 . 1 1 31 31 GLN HA H 1 4.256 0.020 . 1 . . . . 31 GLN HA . 26825 2 361 . 1 1 31 31 GLN HB2 H 1 2.072 0.020 . 2 . . . . 31 GLN HB2 . 26825 2 362 . 1 1 31 31 GLN HB3 H 1 1.988 0.020 . 2 . . . . 31 GLN HB3 . 26825 2 363 . 1 1 31 31 GLN HG2 H 1 2.360 0.020 . 1 . . . . 31 GLN HG2 . 26825 2 364 . 1 1 31 31 GLN HG3 H 1 2.360 0.020 . 1 . . . . 31 GLN HG3 . 26825 2 365 . 1 1 31 31 GLN HE21 H 1 7.526 0.020 . 1 . . . . 31 GLN HE21 . 26825 2 366 . 1 1 31 31 GLN HE22 H 1 6.851 0.020 . 1 . . . . 31 GLN HE22 . 26825 2 367 . 1 1 31 31 GLN CA C 13 56.394 0.3 . 1 . . . . 31 GLN CA . 26825 2 368 . 1 1 31 31 GLN CB C 13 29.252 0.3 . 1 . . . . 31 GLN CB . 26825 2 369 . 1 1 31 31 GLN CG C 13 33.817 0.3 . 1 . . . . 31 GLN CG . 26825 2 370 . 1 1 31 31 GLN N N 15 124.050 0.3 . 1 . . . . 31 GLN N . 26825 2 371 . 1 1 31 31 GLN NE2 N 15 112.339 0.3 . 1 . . . . 31 GLN NE2 . 26825 2 372 . 1 1 32 32 GLY H H 1 8.471 0.020 . 1 . . . . 32 GLY H . 26825 2 373 . 1 1 32 32 GLY HA2 H 1 3.921 0.020 . 2 . . . . 32 GLY HA2 . 26825 2 374 . 1 1 32 32 GLY HA3 H 1 3.973 0.020 . 2 . . . . 32 GLY HA3 . 26825 2 375 . 1 1 32 32 GLY CA C 13 45.389 0.3 . 1 . . . . 32 GLY CA . 26825 2 376 . 1 1 32 32 GLY N N 15 110.685 0.3 . 1 . . . . 32 GLY N . 26825 2 377 . 1 1 33 33 ARG H H 1 8.193 0.020 . 1 . . . . 33 ARG H . 26825 2 378 . 1 1 33 33 ARG HA H 1 4.366 0.020 . 1 . . . . 33 ARG HA . 26825 2 379 . 1 1 33 33 ARG HB2 H 1 1.730 0.020 . 2 . . . . 33 ARG HB2 . 26825 2 380 . 1 1 33 33 ARG HB3 H 1 1.876 0.020 . 2 . . . . 33 ARG HB3 . 26825 2 381 . 1 1 33 33 ARG HG2 H 1 1.595 0.020 . 1 . . . . 33 ARG HG2 . 26825 2 382 . 1 1 33 33 ARG HG3 H 1 1.595 0.020 . 1 . . . . 33 ARG HG3 . 26825 2 383 . 1 1 33 33 ARG HD2 H 1 3.141 0.020 . 1 . . . . 33 ARG HD2 . 26825 2 384 . 1 1 33 33 ARG HD3 H 1 3.141 0.020 . 1 . . . . 33 ARG HD3 . 26825 2 385 . 1 1 33 33 ARG HE H 1 7.338 0.020 . 1 . . . . 33 ARG HE . 26825 2 386 . 1 1 33 33 ARG CA C 13 56.076 0.3 . 1 . . . . 33 ARG CA . 26825 2 387 . 1 1 33 33 ARG CB C 13 31.059 0.3 . 1 . . . . 33 ARG CB . 26825 2 388 . 1 1 33 33 ARG CG C 13 27.032 0.3 . 1 . . . . 33 ARG CG . 26825 2 389 . 1 1 33 33 ARG CD C 13 43.388 0.3 . 1 . . . . 33 ARG CD . 26825 2 390 . 1 1 33 33 ARG N N 15 120.559 0.3 . 1 . . . . 33 ARG N . 26825 2 391 . 1 1 33 33 ARG NE N 15 84.794 0.3 . 1 . . . . 33 ARG NE . 26825 2 392 . 1 1 34 34 GLY H H 1 8.610 0.020 . 1 . . . . 34 GLY H . 26825 2 393 . 1 1 34 34 GLY HA2 H 1 3.922 0.020 . 2 . . . . 34 GLY HA2 . 26825 2 394 . 1 1 34 34 GLY HA3 H 1 3.999 0.020 . 2 . . . . 34 GLY HA3 . 26825 2 395 . 1 1 34 34 GLY CA C 13 45.325 0.3 . 1 . . . . 34 GLY CA . 26825 2 396 . 1 1 34 34 GLY N N 15 110.653 0.3 . 1 . . . . 34 GLY N . 26825 2 397 . 1 1 35 35 ASP H H 1 8.326 0.020 . 1 . . . . 35 ASP H . 26825 2 398 . 1 1 35 35 ASP HA H 1 4.595 0.020 . 1 . . . . 35 ASP HA . 26825 2 399 . 1 1 35 35 ASP HB2 H 1 2.699 0.020 . 2 . . . . 35 ASP HB2 . 26825 2 400 . 1 1 35 35 ASP HB3 H 1 2.576 0.020 . 2 . . . . 35 ASP HB3 . 26825 2 401 . 1 1 35 35 ASP CA C 13 54.359 0.3 . 1 . . . . 35 ASP CA . 26825 2 402 . 1 1 35 35 ASP CB C 13 41.278 0.3 . 1 . . . . 35 ASP CB . 26825 2 403 . 1 1 35 35 ASP N N 15 120.548 0.3 . 1 . . . . 35 ASP N . 26825 2 404 . 1 1 36 36 ASP H H 1 8.324 0.020 . 1 . . . . 36 ASP H . 26825 2 405 . 1 1 36 36 ASP HA H 1 4.587 0.020 . 1 . . . . 36 ASP HA . 26825 2 406 . 1 1 36 36 ASP HB2 H 1 2.695 0.020 . 2 . . . . 36 ASP HB2 . 26825 2 407 . 1 1 36 36 ASP HB3 H 1 2.580 0.020 . 2 . . . . 36 ASP HB3 . 26825 2 408 . 1 1 36 36 ASP CA C 13 54.444 0.3 . 1 . . . . 36 ASP CA . 26825 2 409 . 1 1 36 36 ASP CB C 13 41.320 0.3 . 1 . . . . 36 ASP CB . 26825 2 410 . 1 1 36 36 ASP N N 15 119.453 0.3 . 1 . . . . 36 ASP N . 26825 2 411 . 1 1 37 37 ASP H H 1 8.269 0.020 . 1 . . . . 37 ASP H . 26825 2 412 . 1 1 37 37 ASP HA H 1 4.599 0.020 . 1 . . . . 37 ASP HA . 26825 2 413 . 1 1 37 37 ASP HB2 H 1 2.687 0.020 . 2 . . . . 37 ASP HB2 . 26825 2 414 . 1 1 37 37 ASP HB3 H 1 2.583 0.020 . 2 . . . . 37 ASP HB3 . 26825 2 415 . 1 1 37 37 ASP CA C 13 54.373 0.3 . 1 . . . . 37 ASP CA . 26825 2 416 . 1 1 37 37 ASP CB C 13 41.421 0.3 . 1 . . . . 37 ASP CB . 26825 2 417 . 1 1 37 37 ASP N N 15 120.736 0.3 . 1 . . . . 37 ASP N . 26825 2 418 . 1 1 38 38 ASP H H 1 8.159 0.020 . 1 . . . . 38 ASP H . 26825 2 419 . 1 1 38 38 ASP HA H 1 4.594 0.020 . 1 . . . . 38 ASP HA . 26825 2 420 . 1 1 38 38 ASP HB2 H 1 2.698 0.020 . 2 . . . . 38 ASP HB2 . 26825 2 421 . 1 1 38 38 ASP HB3 H 1 2.581 0.020 . 2 . . . . 38 ASP HB3 . 26825 2 422 . 1 1 38 38 ASP CA C 13 54.373 0.3 . 1 . . . . 38 ASP CA . 26825 2 423 . 1 1 38 38 ASP CB C 13 41.421 0.3 . 1 . . . . 38 ASP CB . 26825 2 424 . 1 1 38 38 ASP N N 15 120.327 0.3 . 1 . . . . 38 ASP N . 26825 2 425 . 1 1 39 39 ASP H H 1 8.310 0.020 . 1 . . . . 39 ASP H . 26825 2 426 . 1 1 39 39 ASP HA H 1 4.602 0.020 . 1 . . . . 39 ASP HA . 26825 2 427 . 1 1 39 39 ASP HB2 H 1 2.685 0.020 . 2 . . . . 39 ASP HB2 . 26825 2 428 . 1 1 39 39 ASP HB3 H 1 2.592 0.020 . 2 . . . . 39 ASP HB3 . 26825 2 429 . 1 1 39 39 ASP CA C 13 54.373 0.3 . 1 . . . . 39 ASP CA . 26825 2 430 . 1 1 39 39 ASP CB C 13 41.421 0.3 . 1 . . . . 39 ASP CB . 26825 2 431 . 1 1 39 39 ASP N N 15 120.897 0.3 . 1 . . . . 39 ASP N . 26825 2 432 . 1 1 40 40 ASP H H 1 8.310 0.020 . 1 . . . . 40 ASP H . 26825 2 433 . 1 1 40 40 ASP HA H 1 4.602 0.020 . 1 . . . . 40 ASP HA . 26825 2 434 . 1 1 40 40 ASP HB2 H 1 2.685 0.020 . 2 . . . . 40 ASP HB2 . 26825 2 435 . 1 1 40 40 ASP HB3 H 1 2.592 0.020 . 2 . . . . 40 ASP HB3 . 26825 2 436 . 1 1 40 40 ASP CA C 13 54.373 0.3 . 1 . . . . 40 ASP CA . 26825 2 437 . 1 1 40 40 ASP CB C 13 41.421 0.3 . 1 . . . . 40 ASP CB . 26825 2 438 . 1 1 40 40 ASP N N 15 120.897 0.3 . 1 . . . . 40 ASP N . 26825 2 439 . 1 1 41 41 ASP H H 1 8.310 0.020 . 1 . . . . 41 ASP H . 26825 2 440 . 1 1 41 41 ASP HA H 1 4.602 0.020 . 1 . . . . 41 ASP HA . 26825 2 441 . 1 1 41 41 ASP HB2 H 1 2.685 0.020 . 2 . . . . 41 ASP HB2 . 26825 2 442 . 1 1 41 41 ASP HB3 H 1 2.592 0.020 . 2 . . . . 41 ASP HB3 . 26825 2 443 . 1 1 41 41 ASP CA C 13 54.373 0.3 . 1 . . . . 41 ASP CA . 26825 2 444 . 1 1 41 41 ASP CB C 13 41.421 0.3 . 1 . . . . 41 ASP CB . 26825 2 445 . 1 1 41 41 ASP N N 15 120.897 0.3 . 1 . . . . 41 ASP N . 26825 2 446 . 1 1 42 42 ASP H H 1 8.319 0.020 . 1 . . . . 42 ASP H . 26825 2 447 . 1 1 42 42 ASP HA H 1 4.636 0.020 . 1 . . . . 42 ASP HA . 26825 2 448 . 1 1 42 42 ASP HB2 H 1 2.714 0.020 . 2 . . . . 42 ASP HB2 . 26825 2 449 . 1 1 42 42 ASP HB3 H 1 2.551 0.020 . 2 . . . . 42 ASP HB3 . 26825 2 450 . 1 1 42 42 ASP CA C 13 54.371 0.3 . 1 . . . . 42 ASP CA . 26825 2 451 . 1 1 42 42 ASP CB C 13 41.421 0.3 . 1 . . . . 42 ASP CB . 26825 2 452 . 1 1 42 42 ASP N N 15 121.156 0.3 . 1 . . . . 42 ASP N . 26825 2 453 . 1 1 43 43 ASP H H 1 7.970 0.020 . 1 . . . . 43 ASP H . 26825 2 454 . 1 1 43 43 ASP HA H 1 4.357 0.020 . 1 . . . . 43 ASP HA . 26825 2 455 . 1 1 43 43 ASP HB2 H 1 2.637 0.020 . 2 . . . . 43 ASP HB2 . 26825 2 456 . 1 1 43 43 ASP HB3 H 1 2.556 0.020 . 2 . . . . 43 ASP HB3 . 26825 2 457 . 1 1 43 43 ASP CA C 13 55.954 0.3 . 1 . . . . 43 ASP CA . 26825 2 458 . 1 1 43 43 ASP CB C 13 42.200 0.3 . 1 . . . . 43 ASP CB . 26825 2 459 . 1 1 43 43 ASP N N 15 125.801 0.3 . 1 . . . . 43 ASP N . 26825 2 stop_ save_