data_50997 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50997 _Entry.Title ; Zinc finger ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-30 _Entry.Accession_date 2021-06-30 _Entry.Last_release_date 2021-06-30 _Entry.Original_release_date 2021-06-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Jan Overbeck . . . 0000-0002-9386-7062 50997 2 Remco Sprangers . . . 0000-0001-7323-6047 50997 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50997 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 117 50997 '15N chemical shifts' 30 50997 '1H chemical shifts' 176 50997 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 . . 2022-10-24 2021-06-30 update BMRB 'update entry citation' 50997 1 . . 2022-06-27 2021-06-30 original author 'original release' 50997 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50997 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36008487 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Observation of conformational changes that underlie the catalytic cycle of Xrn2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full 'Nature chemical biology' _Citation.Journal_volume 18 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1552-4469 _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 1152 _Citation.Page_last 1160 _Citation.Year 2022 _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 Jan Overbeck J. H. . . 50997 1 2 David Stelzig D. . . . 50997 1 3 Anna-Lisa Fuchs A. L. . . 50997 1 4 'Jan Philip' Wurm J. P. . . 50997 1 5 Remco Sprangers R. . . . 50997 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50997 _Assembly.ID 1 _Assembly.Name 'zinc finger polypeptide bound to Zn2+' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 3363 _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 'zinc finger polypeptide' 1 $entity_1 . . yes native no no . . . 50997 1 2 'Zinc ion' 2 $entity_ZN . . no native no no . . . 50997 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50997 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGEAKARLCKLCGQKGHDER SCKGEAKQKQG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . GLY . 50997 1 2 . GLY . 50997 1 3 . GLU . 50997 1 4 . ALA . 50997 1 5 . LYS . 50997 1 6 . ALA . 50997 1 7 . ARG . 50997 1 8 . LEU . 50997 1 9 . CYS . 50997 1 10 . LYS . 50997 1 11 . LEU . 50997 1 12 . CYS . 50997 1 13 . GLY . 50997 1 14 . GLN . 50997 1 15 . LYS . 50997 1 16 . GLY . 50997 1 17 . HIS . 50997 1 18 . ASP . 50997 1 19 . GLU . 50997 1 20 . ARG . 50997 1 21 . SER . 50997 1 22 . CYS . 50997 1 23 . LYS . 50997 1 24 . GLY . 50997 1 25 . GLU . 50997 1 26 . ALA . 50997 1 27 . LYS . 50997 1 28 . GLN . 50997 1 29 . LYS . 50997 1 30 . GLN . 50997 1 31 . GLY . 50997 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 . GLY 1 1 50997 1 . GLY 2 2 50997 1 . GLU 3 3 50997 1 . ALA 4 4 50997 1 . LYS 5 5 50997 1 . ALA 6 6 50997 1 . ARG 7 7 50997 1 . LEU 8 8 50997 1 . CYS 9 9 50997 1 . LYS 10 10 50997 1 . LEU 11 11 50997 1 . CYS 12 12 50997 1 . GLY 13 13 50997 1 . GLN 14 14 50997 1 . LYS 15 15 50997 1 . GLY 16 16 50997 1 . HIS 17 17 50997 1 . ASP 18 18 50997 1 . GLU 19 19 50997 1 . ARG 20 20 50997 1 . SER 21 21 50997 1 . CYS 22 22 50997 1 . LYS 23 23 50997 1 . GLY 24 24 50997 1 . GLU 25 25 50997 1 . ALA 26 26 50997 1 . LYS 27 27 50997 1 . GLN 28 28 50997 1 . LYS 29 29 50997 1 . GLN 30 30 50997 1 . GLY 31 31 50997 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 50997 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 50997 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 50997 2 ZN 'Three letter code' 50997 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 50997 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50997 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 209285 organism . 'Chaetomium thermophilum' 'Chaetomium thermophilum' . . Eukaryota Fungi Chaetomium thermophilum . . . . . . . . . . . . . 50997 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50997 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pETGB1a . . . 50997 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 50997 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 50997 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 50997 ZN [Zn++] SMILES CACTVS 3.341 50997 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 50997 ZN [Zn+2] SMILES ACDLabs 10.04 50997 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 50997 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50997 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 50997 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50997 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50997 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50997 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Zinc finger' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.75 0.5 1 mM . . . . 50997 1 2 Zn2+ 'natural abundance' . . 2 $entity_ZN . . 0.75 0.5 1 mM . . . . 50997 1 3 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 50997 1 4 NaCl 'natural abundance' . . . . . . 125 . . mM . . . . 50997 1 5 NaN3 'natural abundance' . . . . . . 0.03 . . % . . . . 50997 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 50997 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_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' 0.125 . M 50997 1 pH 7.3 . pH 50997 1 pressure 1 . atm 50997 1 temperature 288 . K 50997 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50997 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50997 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50997 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 500' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50997 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50997 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50997 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50997 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50997 1 5 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50997 1 6 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50997 1 7 '3D 15N-separated NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50997 1 8 '3D 13C-separated NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50997 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50997 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name set1 _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 4.7 na indirect . . . . . . 50997 1 H 1 water protons . . . . ppm 4.7 na direct 1 . . . . . 50997 1 N 15 water protons . . . . ppm 4.7 na indirect . . . . . . 50997 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50997 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name list1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50997 1 2 '2D 1H-13C HSQC' . . . 50997 1 3 '3D HNCACB' . . . 50997 1 4 '3D HN(CA)CO' . . . 50997 1 5 '3D H(CCO)NH' . . . 50997 1 6 '3D C(CO)NH' . . . 50997 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 $software_1 . . 50997 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 GLU H H 1 8.510 0.020 . 1 . . . . . 3 GLU H . 50997 1 2 . 1 . 1 3 3 GLU C C 13 176.056 0.3 . 1 . . . . . 3 GLU C . 50997 1 3 . 1 . 1 3 3 GLU CA C 13 56.458 0.3 . 1 . . . . . 3 GLU CA . 50997 1 4 . 1 . 1 3 3 GLU CB C 13 29.456 0.3 . 1 . . . . . 3 GLU CB . 50997 1 5 . 1 . 1 3 3 GLU CG C 13 35.891 0.3 . 1 . . . . . 3 GLU CG . 50997 1 6 . 1 . 1 3 3 GLU N N 15 120.996 0.3 . 1 . . . . . 3 GLU N . 50997 1 7 . 1 . 1 4 4 ALA H H 1 8.324 0.020 . 1 . . . . . 4 ALA H . 50997 1 8 . 1 . 1 4 4 ALA HA H 1 4.054 0.020 . 1 . . . . . 4 ALA HA . 50997 1 9 . 1 . 1 4 4 ALA HB1 H 1 1.190 0.020 . 1 . . . . . 4 ALA HB . 50997 1 10 . 1 . 1 4 4 ALA HB2 H 1 1.190 0.020 . 1 . . . . . 4 ALA HB . 50997 1 11 . 1 . 1 4 4 ALA HB3 H 1 1.190 0.020 . 1 . . . . . 4 ALA HB . 50997 1 12 . 1 . 1 4 4 ALA C C 13 177.398 0.3 . 1 . . . . . 4 ALA C . 50997 1 13 . 1 . 1 4 4 ALA CA C 13 52.398 0.3 . 1 . . . . . 4 ALA CA . 50997 1 14 . 1 . 1 4 4 ALA CB C 13 18.487 0.3 . 1 . . . . . 4 ALA CB . 50997 1 15 . 1 . 1 4 4 ALA N N 15 125.450 0.3 . 1 . . . . . 4 ALA N . 50997 1 16 . 1 . 1 5 5 LYS H H 1 8.080 0.020 . 1 . . . . . 5 LYS H . 50997 1 17 . 1 . 1 5 5 LYS HA H 1 4.030 0.020 . 1 . . . . . 5 LYS HA . 50997 1 18 . 1 . 1 5 5 LYS HB2 H 1 1.624 0.020 . 1 . . . . . 5 LYS HB2 . 50997 1 19 . 1 . 1 5 5 LYS HB3 H 1 1.624 0.020 . 1 . . . . . 5 LYS HB3 . 50997 1 20 . 1 . 1 5 5 LYS HG2 H 1 1.245 0.020 . 1 . . . . . 5 LYS HG2 . 50997 1 21 . 1 . 1 5 5 LYS HG3 H 1 1.245 0.020 . 1 . . . . . 5 LYS HG3 . 50997 1 22 . 1 . 1 5 5 LYS HD2 H 1 1.506 0.020 . 1 . . . . . 5 LYS HD2 . 50997 1 23 . 1 . 1 5 5 LYS HD3 H 1 1.506 0.020 . 1 . . . . . 5 LYS HD3 . 50997 1 24 . 1 . 1 5 5 LYS HE2 H 1 2.790 0.020 . 1 . . . . . 5 LYS HE2 . 50997 1 25 . 1 . 1 5 5 LYS HE3 H 1 2.790 0.020 . 1 . . . . . 5 LYS HE3 . 50997 1 26 . 1 . 1 5 5 LYS C C 13 175.650 0.3 . 1 . . . . . 5 LYS C . 50997 1 27 . 1 . 1 5 5 LYS CA C 13 56.061 0.3 . 1 . . . . . 5 LYS CA . 50997 1 28 . 1 . 1 5 5 LYS CB C 13 32.534 0.3 . 1 . . . . . 5 LYS CB . 50997 1 29 . 1 . 1 5 5 LYS CG C 13 24.177 0.3 . 1 . . . . . 5 LYS CG . 50997 1 30 . 1 . 1 5 5 LYS CD C 13 28.693 0.3 . 1 . . . . . 5 LYS CD . 50997 1 31 . 1 . 1 5 5 LYS CE C 13 41.847 0.3 . 1 . . . . . 5 LYS CE . 50997 1 32 . 1 . 1 5 5 LYS N N 15 119.941 0.3 . 1 . . . . . 5 LYS N . 50997 1 33 . 1 . 1 6 6 ALA H H 1 7.983 0.020 . 1 . . . . . 6 ALA H . 50997 1 34 . 1 . 1 6 6 ALA HA H 1 4.086 0.020 . 1 . . . . . 6 ALA HA . 50997 1 35 . 1 . 1 6 6 ALA HB1 H 1 1.128 0.020 . 1 . . . . . 6 ALA HB . 50997 1 36 . 1 . 1 6 6 ALA HB2 H 1 1.128 0.020 . 1 . . . . . 6 ALA HB . 50997 1 37 . 1 . 1 6 6 ALA HB3 H 1 1.128 0.020 . 1 . . . . . 6 ALA HB . 50997 1 38 . 1 . 1 6 6 ALA C C 13 176.453 0.3 . 1 . . . . . 6 ALA C . 50997 1 39 . 1 . 1 6 6 ALA CA C 13 51.742 0.3 . 1 . . . . . 6 ALA CA . 50997 1 40 . 1 . 1 6 6 ALA CB C 13 19.132 0.3 . 1 . . . . . 6 ALA CB . 50997 1 41 . 1 . 1 6 6 ALA N N 15 124.278 0.3 . 1 . . . . . 6 ALA N . 50997 1 42 . 1 . 1 7 7 ARG H H 1 8.041 0.020 . 1 . . . . . 7 ARG H . 50997 1 43 . 1 . 1 7 7 ARG HA H 1 4.043 0.020 . 1 . . . . . 7 ARG HA . 50997 1 44 . 1 . 1 7 7 ARG HB2 H 1 1.446 0.020 . 1 . . . . . 7 ARG HB2 . 50997 1 45 . 1 . 1 7 7 ARG HB3 H 1 1.446 0.020 . 1 . . . . . 7 ARG HB3 . 50997 1 46 . 1 . 1 7 7 ARG HG2 H 1 1.430 0.020 . 1 . . . . . 7 ARG HG2 . 50997 1 47 . 1 . 1 7 7 ARG HG3 H 1 1.430 0.020 . 1 . . . . . 7 ARG HG3 . 50997 1 48 . 1 . 1 7 7 ARG HD2 H 1 2.952 0.020 . 1 . . . . . 7 ARG HD2 . 50997 1 49 . 1 . 1 7 7 ARG HD3 H 1 2.952 0.020 . 1 . . . . . 7 ARG HD3 . 50997 1 50 . 1 . 1 7 7 ARG C C 13 174.449 0.3 . 1 . . . . . 7 ARG C . 50997 1 51 . 1 . 1 7 7 ARG CA C 13 55.515 0.3 . 1 . . . . . 7 ARG CA . 50997 1 52 . 1 . 1 7 7 ARG CB C 13 30.774 0.3 . 1 . . . . . 7 ARG CB . 50997 1 53 . 1 . 1 7 7 ARG CG C 13 26.831 0.3 . 1 . . . . . 7 ARG CG . 50997 1 54 . 1 . 1 7 7 ARG CD C 13 43.035 0.3 . 1 . . . . . 7 ARG CD . 50997 1 55 . 1 . 1 7 7 ARG N N 15 121.231 0.3 . 1 . . . . . 7 ARG N . 50997 1 56 . 1 . 1 8 8 LEU H H 1 8.118 0.020 . 1 . . . . . 8 LEU H . 50997 1 57 . 1 . 1 8 8 LEU HA H 1 4.202 0.020 . 1 . . . . . 8 LEU HA . 50997 1 58 . 1 . 1 8 8 LEU HB2 H 1 1.028 0.020 . 2 . . . . . 8 LEU HB2 . 50997 1 59 . 1 . 1 8 8 LEU HB3 H 1 1.233 0.020 . 2 . . . . . 8 LEU HB3 . 50997 1 60 . 1 . 1 8 8 LEU HG H 1 1.233 0.020 . 1 . . . . . 8 LEU HG . 50997 1 61 . 1 . 1 8 8 LEU HD11 H 1 0.512 0.020 . 2 . . . . . 8 LEU HD1 . 50997 1 62 . 1 . 1 8 8 LEU HD12 H 1 0.512 0.020 . 2 . . . . . 8 LEU HD1 . 50997 1 63 . 1 . 1 8 8 LEU HD13 H 1 0.512 0.020 . 2 . . . . . 8 LEU HD1 . 50997 1 64 . 1 . 1 8 8 LEU HD21 H 1 0.532 0.020 . 2 . . . . . 8 LEU HD2 . 50997 1 65 . 1 . 1 8 8 LEU HD22 H 1 0.532 0.020 . 2 . . . . . 8 LEU HD2 . 50997 1 66 . 1 . 1 8 8 LEU HD23 H 1 0.532 0.020 . 2 . . . . . 8 LEU HD2 . 50997 1 67 . 1 . 1 8 8 LEU C C 13 175.432 0.3 . 1 . . . . . 8 LEU C . 50997 1 68 . 1 . 1 8 8 LEU CA C 13 53.479 0.3 . 1 . . . . . 8 LEU CA . 50997 1 69 . 1 . 1 8 8 LEU CB C 13 43.045 0.3 . 1 . . . . . 8 LEU CB . 50997 1 70 . 1 . 1 8 8 LEU CG C 13 26.690 0.3 . 1 . . . . . 8 LEU CG . 50997 1 71 . 1 . 1 8 8 LEU CD1 C 13 23.483 0.3 . 1 . . . . . 8 LEU CD1 . 50997 1 72 . 1 . 1 8 8 LEU CD2 C 13 24.160 0.3 . 1 . . . . . 8 LEU CD2 . 50997 1 73 . 1 . 1 8 8 LEU N N 15 124.630 0.3 . 1 . . . . . 8 LEU N . 50997 1 74 . 1 . 1 9 9 CYS H H 1 8.214 0.020 . 1 . . . . . 9 CYS H . 50997 1 75 . 1 . 1 9 9 CYS HA H 1 3.978 0.020 . 1 . . . . . 9 CYS HA . 50997 1 76 . 1 . 1 9 9 CYS HB2 H 1 1.861 0.020 . 2 . . . . . 9 CYS HB2 . 50997 1 77 . 1 . 1 9 9 CYS HB3 H 1 2.668 0.020 . 2 . . . . . 9 CYS HB3 . 50997 1 78 . 1 . 1 9 9 CYS C C 13 177.909 0.3 . 1 . . . . . 9 CYS C . 50997 1 79 . 1 . 1 9 9 CYS CA C 13 59.833 0.3 . 1 . . . . . 9 CYS CA . 50997 1 80 . 1 . 1 9 9 CYS CB C 13 29.702 0.3 . 1 . . . . . 9 CYS CB . 50997 1 81 . 1 . 1 9 9 CYS N N 15 127.443 0.3 . 1 . . . . . 9 CYS N . 50997 1 82 . 1 . 1 10 10 LYS H H 1 9.082 0.020 . 1 . . . . . 10 LYS H . 50997 1 83 . 1 . 1 10 10 LYS HA H 1 3.916 0.020 . 1 . . . . . 10 LYS HA . 50997 1 84 . 1 . 1 10 10 LYS HB2 H 1 1.667 0.020 . 1 . . . . . 10 LYS HB2 . 50997 1 85 . 1 . 1 10 10 LYS HB3 H 1 1.667 0.020 . 1 . . . . . 10 LYS HB3 . 50997 1 86 . 1 . 1 10 10 LYS HG2 H 1 1.332 0.020 . 1 . . . . . 10 LYS HG2 . 50997 1 87 . 1 . 1 10 10 LYS HG3 H 1 1.332 0.020 . 1 . . . . . 10 LYS HG3 . 50997 1 88 . 1 . 1 10 10 LYS HD2 H 1 1.456 0.020 . 1 . . . . . 10 LYS HD2 . 50997 1 89 . 1 . 1 10 10 LYS HD3 H 1 1.456 0.020 . 1 . . . . . 10 LYS HD3 . 50997 1 90 . 1 . 1 10 10 LYS HE2 H 1 2.833 0.020 . 1 . . . . . 10 LYS HE2 . 50997 1 91 . 1 . 1 10 10 LYS HE3 H 1 2.833 0.020 . 1 . . . . . 10 LYS HE3 . 50997 1 92 . 1 . 1 10 10 LYS C C 13 176.548 0.3 . 1 . . . . . 10 LYS C . 50997 1 93 . 1 . 1 10 10 LYS CA C 13 58.252 0.3 . 1 . . . . . 10 LYS CA . 50997 1 94 . 1 . 1 10 10 LYS CB C 13 32.484 0.3 . 1 . . . . . 10 LYS CB . 50997 1 95 . 1 . 1 10 10 LYS CG C 13 24.921 0.3 . 1 . . . . . 10 LYS CG . 50997 1 96 . 1 . 1 10 10 LYS CD C 13 28.892 0.3 . 1 . . . . . 10 LYS CD . 50997 1 97 . 1 . 1 10 10 LYS CE C 13 41.648 0.3 . 1 . . . . . 10 LYS CE . 50997 1 98 . 1 . 1 10 10 LYS N N 15 129.905 0.3 . 1 . . . . . 10 LYS N . 50997 1 99 . 1 . 1 11 11 LEU H H 1 9.306 0.020 . 1 . . . . . 11 LEU H . 50997 1 100 . 1 . 1 11 11 LEU HA H 1 4.223 0.020 . 1 . . . . . 11 LEU HA . 50997 1 101 . 1 . 1 11 11 LEU HB2 H 1 2.007 0.020 . 1 . . . . . 11 LEU HB2 . 50997 1 102 . 1 . 1 11 11 LEU HB3 H 1 2.007 0.020 . 1 . . . . . 11 LEU HB3 . 50997 1 103 . 1 . 1 11 11 LEU HG H 1 1.461 0.020 . 1 . . . . . 11 LEU HG . 50997 1 104 . 1 . 1 11 11 LEU HD11 H 1 0.681 0.020 . 2 . . . . . 11 LEU HD1 . 50997 1 105 . 1 . 1 11 11 LEU HD12 H 1 0.681 0.020 . 2 . . . . . 11 LEU HD1 . 50997 1 106 . 1 . 1 11 11 LEU HD13 H 1 0.681 0.020 . 2 . . . . . 11 LEU HD1 . 50997 1 107 . 1 . 1 11 11 LEU HD21 H 1 0.820 0.020 . 2 . . . . . 11 LEU HD2 . 50997 1 108 . 1 . 1 11 11 LEU HD22 H 1 0.820 0.020 . 2 . . . . . 11 LEU HD2 . 50997 1 109 . 1 . 1 11 11 LEU HD23 H 1 0.820 0.020 . 2 . . . . . 11 LEU HD2 . 50997 1 110 . 1 . 1 11 11 LEU C C 13 177.805 0.3 . 1 . . . . . 11 LEU C . 50997 1 111 . 1 . 1 11 11 LEU CA C 13 56.542 0.3 . 1 . . . . . 11 LEU CA . 50997 1 112 . 1 . 1 11 11 LEU CB C 13 42.041 0.3 . 1 . . . . . 11 LEU CB . 50997 1 113 . 1 . 1 11 11 LEU CG C 13 26.686 0.3 . 1 . . . . . 11 LEU CG . 50997 1 114 . 1 . 1 11 11 LEU CD1 C 13 22.221 0.3 . 1 . . . . . 11 LEU CD1 . 50997 1 115 . 1 . 1 11 11 LEU CD2 C 13 25.267 0.3 . 1 . . . . . 11 LEU CD2 . 50997 1 116 . 1 . 1 11 11 LEU N N 15 121.817 0.3 . 1 . . . . . 11 LEU N . 50997 1 117 . 1 . 1 12 12 CYS H H 1 8.266 0.020 . 1 . . . . . 12 CYS H . 50997 1 118 . 1 . 1 12 12 CYS HA H 1 4.861 0.020 . 1 . . . . . 12 CYS HA . 50997 1 119 . 1 . 1 12 12 CYS HB2 H 1 2.356 0.020 . 2 . . . . . 12 CYS HB2 . 50997 1 120 . 1 . 1 12 12 CYS HB3 H 1 3.099 0.020 . 2 . . . . . 12 CYS HB3 . 50997 1 121 . 1 . 1 12 12 CYS C C 13 176.377 0.3 . 1 . . . . . 12 CYS C . 50997 1 122 . 1 . 1 12 12 CYS CA C 13 57.897 0.3 . 1 . . . . . 12 CYS CA . 50997 1 123 . 1 . 1 12 12 CYS CB C 13 31.843 0.3 . 1 . . . . . 12 CYS CB . 50997 1 124 . 1 . 1 12 12 CYS N N 15 116.542 0.3 . 1 . . . . . 12 CYS N . 50997 1 125 . 1 . 1 13 13 GLY H H 1 7.868 0.020 . 1 . . . . . 13 GLY H . 50997 1 126 . 1 . 1 13 13 GLY HA2 H 1 3.658 0.020 . 2 . . . . . 13 GLY HA2 . 50997 1 127 . 1 . 1 13 13 GLY HA3 H 1 3.919 0.020 . 2 . . . . . 13 GLY HA3 . 50997 1 128 . 1 . 1 13 13 GLY C C 13 172.842 0.3 . 1 . . . . . 13 GLY C . 50997 1 129 . 1 . 1 13 13 GLY CA C 13 46.186 0.3 . 1 . . . . . 13 GLY CA . 50997 1 130 . 1 . 1 13 13 GLY N N 15 113.260 0.3 . 1 . . . . . 13 GLY N . 50997 1 131 . 1 . 1 14 14 GLN H H 1 8.054 0.020 . 1 . . . . . 14 GLN H . 50997 1 132 . 1 . 1 14 14 GLN HA H 1 4.315 0.020 . 1 . . . . . 14 GLN HA . 50997 1 133 . 1 . 1 14 14 GLN HB2 H 1 1.810 0.020 . 2 . . . . . 14 GLN HB2 . 50997 1 134 . 1 . 1 14 14 GLN HB3 H 1 2.080 0.020 . 2 . . . . . 14 GLN HB3 . 50997 1 135 . 1 . 1 14 14 GLN HG2 H 1 2.269 0.020 . 2 . . . . . 14 GLN HG2 . 50997 1 136 . 1 . 1 14 14 GLN HG3 H 1 2.396 0.020 . 2 . . . . . 14 GLN HG3 . 50997 1 137 . 1 . 1 14 14 GLN HE21 H 1 6.783 0.020 . 1 . . . . . 14 GLN HE21 . 50997 1 138 . 1 . 1 14 14 GLN HE22 H 1 7.473 0.020 . 1 . . . . . 14 GLN HE22 . 50997 1 139 . 1 . 1 14 14 GLN C C 13 174.364 0.3 . 1 . . . . . 14 GLN C . 50997 1 140 . 1 . 1 14 14 GLN CA C 13 54.472 0.3 . 1 . . . . . 14 GLN CA . 50997 1 141 . 1 . 1 14 14 GLN CB C 13 30.119 0.3 . 1 . . . . . 14 GLN CB . 50997 1 142 . 1 . 1 14 14 GLN CG C 13 34.010 0.3 . 1 . . . . . 14 GLN CG . 50997 1 143 . 1 . 1 14 14 GLN N N 15 118.769 0.3 . 1 . . . . . 14 GLN N . 50997 1 144 . 1 . 1 14 14 GLN NE2 N 15 113.202 0.3 . 1 . . . . . 14 GLN NE2 . 50997 1 145 . 1 . 1 15 15 LYS H H 1 8.189 0.020 . 1 . . . . . 15 LYS H . 50997 1 146 . 1 . 1 15 15 LYS HA H 1 4.462 0.020 . 1 . . . . . 15 LYS HA . 50997 1 147 . 1 . 1 15 15 LYS HB2 H 1 1.538 0.020 . 1 . . . . . 15 LYS HB2 . 50997 1 148 . 1 . 1 15 15 LYS HB3 H 1 1.538 0.020 . 1 . . . . . 15 LYS HB3 . 50997 1 149 . 1 . 1 15 15 LYS HG2 H 1 1.183 0.020 . 1 . . . . . 15 LYS HG2 . 50997 1 150 . 1 . 1 15 15 LYS HG3 H 1 1.183 0.020 . 1 . . . . . 15 LYS HG3 . 50997 1 151 . 1 . 1 15 15 LYS HD2 H 1 1.587 0.020 . 1 . . . . . 15 LYS HD2 . 50997 1 152 . 1 . 1 15 15 LYS HD3 H 1 1.587 0.020 . 1 . . . . . 15 LYS HD3 . 50997 1 153 . 1 . 1 15 15 LYS HE2 H 1 2.753 0.020 . 1 . . . . . 15 LYS HE2 . 50997 1 154 . 1 . 1 15 15 LYS HE3 H 1 2.753 0.020 . 1 . . . . . 15 LYS HE3 . 50997 1 155 . 1 . 1 15 15 LYS C C 13 177.824 0.3 . 1 . . . . . 15 LYS C . 50997 1 156 . 1 . 1 15 15 LYS CA C 13 55.592 0.3 . 1 . . . . . 15 LYS CA . 50997 1 157 . 1 . 1 15 15 LYS CB C 13 33.723 0.3 . 1 . . . . . 15 LYS CB . 50997 1 158 . 1 . 1 15 15 LYS CG C 13 24.673 0.3 . 1 . . . . . 15 LYS CG . 50997 1 159 . 1 . 1 15 15 LYS CD C 13 29.140 0.3 . 1 . . . . . 15 LYS CD . 50997 1 160 . 1 . 1 15 15 LYS CE C 13 41.549 0.3 . 1 . . . . . 15 LYS CE . 50997 1 161 . 1 . 1 15 15 LYS N N 15 118.183 0.3 . 1 . . . . . 15 LYS N . 50997 1 162 . 1 . 1 16 16 GLY H H 1 8.587 0.020 . 1 . . . . . 16 GLY H . 50997 1 163 . 1 . 1 16 16 GLY HA2 H 1 3.565 0.020 . 2 . . . . . 16 GLY HA2 . 50997 1 164 . 1 . 1 16 16 GLY HA3 H 1 4.196 0.020 . 2 . . . . . 16 GLY HA3 . 50997 1 165 . 1 . 1 16 16 GLY C C 13 172.918 0.3 . 1 . . . . . 16 GLY C . 50997 1 166 . 1 . 1 16 16 GLY CA C 13 45.560 0.3 . 1 . . . . . 16 GLY CA . 50997 1 167 . 1 . 1 16 16 GLY N N 15 107.282 0.3 . 1 . . . . . 16 GLY N . 50997 1 168 . 1 . 1 17 17 HIS H H 1 7.090 0.020 . 1 . . . . . 17 HIS H . 50997 1 169 . 1 . 1 17 17 HIS HA H 1 4.559 0.020 . 1 . . . . . 17 HIS HA . 50997 1 170 . 1 . 1 17 17 HIS HB2 H 1 3.025 0.020 . 1 . . . . . 17 HIS HB2 . 50997 1 171 . 1 . 1 17 17 HIS HB3 H 1 3.025 0.020 . 1 . . . . . 17 HIS HB3 . 50997 1 172 . 1 . 1 17 17 HIS C C 13 170.744 0.3 . 1 . . . . . 17 HIS C . 50997 1 173 . 1 . 1 17 17 HIS CA C 13 55.150 0.3 . 1 . . . . . 17 HIS CA . 50997 1 174 . 1 . 1 17 17 HIS CB C 13 29.456 0.3 . 1 . . . . . 17 HIS CB . 50997 1 175 . 1 . 1 17 17 HIS N N 15 113.495 0.3 . 1 . . . . . 17 HIS N . 50997 1 176 . 1 . 1 18 18 ASP H H 1 7.955 0.020 . 1 . . . . . 18 ASP H . 50997 1 177 . 1 . 1 18 18 ASP HA H 1 4.642 0.020 . 1 . . . . . 18 ASP HA . 50997 1 178 . 1 . 1 18 18 ASP HB2 H 1 2.422 0.020 . 2 . . . . . 18 ASP HB2 . 50997 1 179 . 1 . 1 18 18 ASP HB3 H 1 2.846 0.020 . 2 . . . . . 18 ASP HB3 . 50997 1 180 . 1 . 1 18 18 ASP C C 13 176.255 0.3 . 1 . . . . . 18 ASP C . 50997 1 181 . 1 . 1 18 18 ASP CA C 13 51.709 0.3 . 1 . . . . . 18 ASP CA . 50997 1 182 . 1 . 1 18 18 ASP CB C 13 43.244 0.3 . 1 . . . . . 18 ASP CB . 50997 1 183 . 1 . 1 18 18 ASP N N 15 116.022 0.3 . 1 . . . . . 18 ASP N . 50997 1 184 . 1 . 1 19 19 GLU H H 1 8.953 0.020 . 1 . . . . . 19 GLU H . 50997 1 185 . 1 . 1 19 19 GLU HA H 1 4.369 0.020 . 1 . . . . . 19 GLU HA . 50997 1 186 . 1 . 1 19 19 GLU HB2 H 1 2.021 0.020 . 1 . . . . . 19 GLU HB2 . 50997 1 187 . 1 . 1 19 19 GLU HB3 H 1 2.021 0.020 . 1 . . . . . 19 GLU HB3 . 50997 1 188 . 1 . 1 19 19 GLU HG2 H 1 2.324 0.020 . 2 . . . . . 19 GLU HG2 . 50997 1 189 . 1 . 1 19 19 GLU HG3 H 1 2.442 0.020 . 2 . . . . . 19 GLU HG3 . 50997 1 190 . 1 . 1 19 19 GLU C C 13 177.625 0.3 . 1 . . . . . 19 GLU C . 50997 1 191 . 1 . 1 19 19 GLU CA C 13 59.622 0.3 . 1 . . . . . 19 GLU CA . 50997 1 192 . 1 . 1 19 19 GLU CB C 13 28.414 0.3 . 1 . . . . . 19 GLU CB . 50997 1 193 . 1 . 1 19 19 GLU CG C 13 35.831 0.3 . 1 . . . . . 19 GLU CG . 50997 1 194 . 1 . 1 19 19 GLU N N 15 118.066 0.3 . 1 . . . . . 19 GLU N . 50997 1 195 . 1 . 1 20 20 ARG H H 1 8.208 0.020 . 1 . . . . . 20 ARG H . 50997 1 196 . 1 . 1 20 20 ARG HA H 1 4.030 0.020 . 1 . . . . . 20 ARG HA . 50997 1 197 . 1 . 1 20 20 ARG HB2 H 1 1.748 0.020 . 1 . . . . . 20 ARG HB2 . 50997 1 198 . 1 . 1 20 20 ARG HB3 H 1 1.748 0.020 . 1 . . . . . 20 ARG HB3 . 50997 1 199 . 1 . 1 20 20 ARG HG2 H 1 1.535 0.020 . 1 . . . . . 20 ARG HG2 . 50997 1 200 . 1 . 1 20 20 ARG HG3 H 1 1.535 0.020 . 1 . . . . . 20 ARG HG3 . 50997 1 201 . 1 . 1 20 20 ARG HD2 H 1 3.029 0.020 . 1 . . . . . 20 ARG HD2 . 50997 1 202 . 1 . 1 20 20 ARG HD3 H 1 3.029 0.020 . 1 . . . . . 20 ARG HD3 . 50997 1 203 . 1 . 1 20 20 ARG C C 13 176.907 0.3 . 1 . . . . . 20 ARG C . 50997 1 204 . 1 . 1 20 20 ARG CA C 13 57.748 0.3 . 1 . . . . . 20 ARG CA . 50997 1 205 . 1 . 1 20 20 ARG CB C 13 29.456 0.3 . 1 . . . . . 20 ARG CB . 50997 1 206 . 1 . 1 20 20 ARG CG C 13 27.033 0.3 . 1 . . . . . 20 ARG CG . 50997 1 207 . 1 . 1 20 20 ARG CD C 13 42.971 0.3 . 1 . . . . . 20 ARG CD . 50997 1 208 . 1 . 1 20 20 ARG N N 15 119.121 0.3 . 1 . . . . . 20 ARG N . 50997 1 209 . 1 . 1 21 21 SER H H 1 7.803 0.020 . 1 . . . . . 21 SER H . 50997 1 210 . 1 . 1 21 21 SER HA H 1 4.454 0.020 . 1 . . . . . 21 SER HA . 50997 1 211 . 1 . 1 21 21 SER HB2 H 1 3.747 0.020 . 1 . . . . . 21 SER HB2 . 50997 1 212 . 1 . 1 21 21 SER HB3 H 1 3.747 0.020 . 1 . . . . . 21 SER HB3 . 50997 1 213 . 1 . 1 21 21 SER C C 13 172.455 0.3 . 1 . . . . . 21 SER C . 50997 1 214 . 1 . 1 21 21 SER CA C 13 56.837 0.3 . 1 . . . . . 21 SER CA . 50997 1 215 . 1 . 1 21 21 SER CB C 13 63.531 0.3 . 1 . . . . . 21 SER CB . 50997 1 216 . 1 . 1 21 21 SER N N 15 112.791 0.3 . 1 . . . . . 21 SER N . 50997 1 217 . 1 . 1 22 22 CYS H H 1 7.270 0.020 . 1 . . . . . 22 CYS H . 50997 1 218 . 1 . 1 22 22 CYS HA H 1 3.491 0.020 . 1 . . . . . 22 CYS HA . 50997 1 219 . 1 . 1 22 22 CYS HB2 H 1 2.684 0.020 . 2 . . . . . 22 CYS HB2 . 50997 1 220 . 1 . 1 22 22 CYS HB3 H 1 3.033 0.020 . 2 . . . . . 22 CYS HB3 . 50997 1 221 . 1 . 1 22 22 CYS C C 13 175.895 0.3 . 1 . . . . . 22 CYS C . 50997 1 222 . 1 . 1 22 22 CYS CA C 13 61.868 0.3 . 1 . . . . . 22 CYS CA . 50997 1 223 . 1 . 1 22 22 CYS CB C 13 30.301 0.3 . 1 . . . . . 22 CYS CB . 50997 1 224 . 1 . 1 22 22 CYS N N 15 124.864 0.3 . 1 . . . . . 22 CYS N . 50997 1 225 . 1 . 1 23 23 LYS H H 1 8.203 0.020 . 1 . . . . . 23 LYS H . 50997 1 226 . 1 . 1 23 23 LYS HA H 1 4.206 0.020 . 1 . . . . . 23 LYS HA . 50997 1 227 . 1 . 1 23 23 LYS HB2 H 1 1.755 0.020 . 1 . . . . . 23 LYS HB2 . 50997 1 228 . 1 . 1 23 23 LYS HB3 H 1 1.755 0.020 . 1 . . . . . 23 LYS HB3 . 50997 1 229 . 1 . 1 23 23 LYS HG2 H 1 1.171 0.020 . 1 . . . . . 23 LYS HG2 . 50997 1 230 . 1 . 1 23 23 LYS HG3 H 1 1.171 0.020 . 1 . . . . . 23 LYS HG3 . 50997 1 231 . 1 . 1 23 23 LYS HD2 H 1 1.432 0.020 . 1 . . . . . 23 LYS HD2 . 50997 1 232 . 1 . 1 23 23 LYS HD3 H 1 1.432 0.020 . 1 . . . . . 23 LYS HD3 . 50997 1 233 . 1 . 1 23 23 LYS HE2 H 1 2.765 0.020 . 1 . . . . . 23 LYS HE2 . 50997 1 234 . 1 . 1 23 23 LYS HE3 H 1 2.765 0.020 . 1 . . . . . 23 LYS HE3 . 50997 1 235 . 1 . 1 23 23 LYS C C 13 176.500 0.3 . 1 . . . . . 23 LYS C . 50997 1 236 . 1 . 1 23 23 LYS CA C 13 55.434 0.3 . 1 . . . . . 23 LYS CA . 50997 1 237 . 1 . 1 23 23 LYS CB C 13 32.273 0.3 . 1 . . . . . 23 LYS CB . 50997 1 238 . 1 . 1 23 23 LYS CG C 13 24.226 0.3 . 1 . . . . . 23 LYS CG . 50997 1 239 . 1 . 1 23 23 LYS CD C 13 28.346 0.3 . 1 . . . . . 23 LYS CD . 50997 1 240 . 1 . 1 23 23 LYS CE C 13 41.896 0.3 . 1 . . . . . 23 LYS CE . 50997 1 241 . 1 . 1 23 23 LYS N N 15 126.938 0.3 . 1 . . . . . 23 LYS N . 50997 1 242 . 1 . 1 24 24 GLY H H 1 8.709 0.020 . 1 . . . . . 24 GLY H . 50997 1 243 . 1 . 1 24 24 GLY HA2 H 1 3.709 0.020 . 1 . . . . . 24 GLY HA2 . 50997 1 244 . 1 . 1 24 24 GLY HA3 H 1 3.709 0.020 . 1 . . . . . 24 GLY HA3 . 50997 1 245 . 1 . 1 24 24 GLY C C 13 173.296 0.3 . 1 . . . . . 24 GLY C . 50997 1 246 . 1 . 1 24 24 GLY CA C 13 44.773 0.3 . 1 . . . . . 24 GLY CA . 50997 1 247 . 1 . 1 24 24 GLY N N 15 111.971 0.3 . 1 . . . . . 24 GLY N . 50997 1 248 . 1 . 1 25 25 GLU H H 1 8.128 0.020 . 1 . . . . . 25 GLU H . 50997 1 249 . 1 . 1 25 25 GLU HA H 1 4.036 0.020 . 1 . . . . . 25 GLU HA . 50997 1 250 . 1 . 1 25 25 GLU HB2 H 1 1.698 0.020 . 2 . . . . . 25 GLU HB2 . 50997 1 251 . 1 . 1 25 25 GLU HB3 H 1 1.804 0.020 . 2 . . . . . 25 GLU HB3 . 50997 1 252 . 1 . 1 25 25 GLU HG2 H 1 2.021 0.020 . 1 . . . . . 25 GLU HG2 . 50997 1 253 . 1 . 1 25 25 GLU HG3 H 1 2.021 0.020 . 1 . . . . . 25 GLU HG3 . 50997 1 254 . 1 . 1 25 25 GLU C C 13 175.659 0.3 . 1 . . . . . 25 GLU C . 50997 1 255 . 1 . 1 25 25 GLU CA C 13 56.061 0.3 . 1 . . . . . 25 GLU CA . 50997 1 256 . 1 . 1 25 25 GLU CB C 13 30.102 0.3 . 1 . . . . . 25 GLU CB . 50997 1 257 . 1 . 1 25 25 GLU CG C 13 35.891 0.3 . 1 . . . . . 25 GLU CG . 50997 1 258 . 1 . 1 25 25 GLU N N 15 120.200 0.3 . 1 . . . . . 25 GLU N . 50997 1 259 . 1 . 1 26 26 ALA H H 1 8.240 0.020 . 1 . . . . . 26 ALA H . 50997 1 260 . 1 . 1 26 26 ALA HA H 1 4.080 0.020 . 1 . . . . . 26 ALA HA . 50997 1 261 . 1 . 1 26 26 ALA HB1 H 1 1.183 0.020 . 1 . . . . . 26 ALA HB . 50997 1 262 . 1 . 1 26 26 ALA HB2 H 1 1.183 0.020 . 1 . . . . . 26 ALA HB . 50997 1 263 . 1 . 1 26 26 ALA HB3 H 1 1.183 0.020 . 1 . . . . . 26 ALA HB . 50997 1 264 . 1 . 1 26 26 ALA C C 13 177.228 0.3 . 1 . . . . . 26 ALA C . 50997 1 265 . 1 . 1 26 26 ALA CA C 13 52.239 0.3 . 1 . . . . . 26 ALA CA . 50997 1 266 . 1 . 1 26 26 ALA CB C 13 18.636 0.3 . 1 . . . . . 26 ALA CB . 50997 1 267 . 1 . 1 26 26 ALA N N 15 125.099 0.3 . 1 . . . . . 26 ALA N . 50997 1 268 . 1 . 1 27 27 LYS H H 1 8.124 0.020 . 1 . . . . . 27 LYS H . 50997 1 269 . 1 . 1 27 27 LYS HA H 1 4.067 0.020 . 1 . . . . . 27 LYS HA . 50997 1 270 . 1 . 1 27 27 LYS HB2 H 1 1.605 0.020 . 1 . . . . . 27 LYS HB2 . 50997 1 271 . 1 . 1 27 27 LYS HB3 H 1 1.605 0.020 . 1 . . . . . 27 LYS HB3 . 50997 1 272 . 1 . 1 27 27 LYS HG2 H 1 1.245 0.020 . 1 . . . . . 27 LYS HG2 . 50997 1 273 . 1 . 1 27 27 LYS HG3 H 1 1.245 0.020 . 1 . . . . . 27 LYS HG3 . 50997 1 274 . 1 . 1 27 27 LYS HD2 H 1 1.512 0.020 . 1 . . . . . 27 LYS HD2 . 50997 1 275 . 1 . 1 27 27 LYS HD3 H 1 1.512 0.020 . 1 . . . . . 27 LYS HD3 . 50997 1 276 . 1 . 1 27 27 LYS HE2 H 1 2.784 0.020 . 1 . . . . . 27 LYS HE2 . 50997 1 277 . 1 . 1 27 27 LYS HE3 H 1 2.784 0.020 . 1 . . . . . 27 LYS HE3 . 50997 1 278 . 1 . 1 27 27 LYS C C 13 176.122 0.3 . 1 . . . . . 27 LYS C . 50997 1 279 . 1 . 1 27 27 LYS CA C 13 56.011 0.3 . 1 . . . . . 27 LYS CA . 50997 1 280 . 1 . 1 27 27 LYS CB C 13 32.583 0.3 . 1 . . . . . 27 LYS CB . 50997 1 281 . 1 . 1 27 27 LYS CG C 13 24.077 0.3 . 1 . . . . . 27 LYS CG . 50997 1 282 . 1 . 1 27 27 LYS CD C 13 28.743 0.3 . 1 . . . . . 27 LYS CD . 50997 1 283 . 1 . 1 27 27 LYS CE C 13 41.896 0.3 . 1 . . . . . 27 LYS CE . 50997 1 284 . 1 . 1 27 27 LYS N N 15 120.410 0.3 . 1 . . . . . 27 LYS N . 50997 1 285 . 1 . 1 28 28 GLN H H 1 8.234 0.020 . 1 . . . . . 28 GLN H . 50997 1 286 . 1 . 1 28 28 GLN HA H 1 4.092 0.020 . 1 . . . . . 28 GLN HA . 50997 1 287 . 1 . 1 28 28 GLN HB2 H 1 1.773 0.020 . 2 . . . . . 28 GLN HB2 . 50997 1 288 . 1 . 1 28 28 GLN HB3 H 1 1.913 0.020 . 2 . . . . . 28 GLN HB3 . 50997 1 289 . 1 . 1 28 28 GLN HG2 H 1 2.191 0.020 . 1 . . . . . 28 GLN HG2 . 50997 1 290 . 1 . 1 28 28 GLN HG3 H 1 2.191 0.020 . 1 . . . . . 28 GLN HG3 . 50997 1 291 . 1 . 1 28 28 GLN C C 13 175.309 0.3 . 1 . . . . . 28 GLN C . 50997 1 292 . 1 . 1 28 28 GLN CA C 13 55.564 0.3 . 1 . . . . . 28 GLN CA . 50997 1 293 . 1 . 1 28 28 GLN CB C 13 29.289 0.3 . 1 . . . . . 28 GLN CB . 50997 1 294 . 1 . 1 28 28 GLN CG C 13 33.399 0.3 . 1 . . . . . 28 GLN CG . 50997 1 295 . 1 . 1 28 28 GLN N N 15 121.231 0.3 . 1 . . . . . 28 GLN N . 50997 1 296 . 1 . 1 29 29 LYS H H 1 8.266 0.020 . 1 . . . . . 29 LYS H . 50997 1 297 . 1 . 1 29 29 LYS HA H 1 4.098 0.020 . 1 . . . . . 29 LYS HA . 50997 1 298 . 1 . 1 29 29 LYS HB2 H 1 1.636 0.020 . 1 . . . . . 29 LYS HB2 . 50997 1 299 . 1 . 1 29 29 LYS HB3 H 1 1.636 0.020 . 1 . . . . . 29 LYS HB3 . 50997 1 300 . 1 . 1 29 29 LYS HG2 H 1 1.221 0.020 . 1 . . . . . 29 LYS HG2 . 50997 1 301 . 1 . 1 29 29 LYS HD2 H 1 1.494 0.020 . 1 . . . . . 29 LYS HD2 . 50997 1 302 . 1 . 1 29 29 LYS HD3 H 1 1.494 0.020 . 1 . . . . . 29 LYS HD3 . 50997 1 303 . 1 . 1 29 29 LYS HE2 H 1 2.802 0.020 . 1 . . . . . 29 LYS HE2 . 50997 1 304 . 1 . 1 29 29 LYS HE3 H 1 2.802 0.020 . 1 . . . . . 29 LYS HE3 . 50997 1 305 . 1 . 1 29 29 LYS C C 13 175.716 0.3 . 1 . . . . . 29 LYS C . 50997 1 306 . 1 . 1 29 29 LYS CA C 13 56.061 0.3 . 1 . . . . . 29 LYS CA . 50997 1 307 . 1 . 1 29 29 LYS CB C 13 32.831 0.3 . 1 . . . . . 29 LYS CB . 50997 1 308 . 1 . 1 29 29 LYS CG C 13 24.226 0.3 . 1 . . . . . 29 LYS CG . 50997 1 309 . 1 . 1 29 29 LYS CD C 13 28.693 0.3 . 1 . . . . . 29 LYS CD . 50997 1 310 . 1 . 1 29 29 LYS CE C 13 41.648 0.3 . 1 . . . . . 29 LYS CE . 50997 1 311 . 1 . 1 29 29 LYS N N 15 123.106 0.3 . 1 . . . . . 29 LYS N . 50997 1 312 . 1 . 1 30 30 GLN H H 1 8.349 0.020 . 1 . . . . . 30 GLN H . 50997 1 313 . 1 . 1 30 30 GLN C C 13 174.714 0.3 . 1 . . . . . 30 GLN C . 50997 1 314 . 1 . 1 30 30 GLN CA C 13 55.366 0.3 . 1 . . . . . 30 GLN CA . 50997 1 315 . 1 . 1 30 30 GLN CB C 13 29.456 0.3 . 1 . . . . . 30 GLN CB . 50997 1 316 . 1 . 1 30 30 GLN CG C 13 33.458 0.3 . 1 . . . . . 30 GLN CG . 50997 1 317 . 1 . 1 30 30 GLN N N 15 122.520 0.3 . 1 . . . . . 30 GLN N . 50997 1 318 . 1 . 1 31 31 GLY H H 1 7.977 0.020 . 1 . . . . . 31 GLY H . 50997 1 319 . 1 . 1 31 31 GLY HA2 H 1 3.569 0.020 . 1 . . . . . 31 GLY HA2 . 50997 1 320 . 1 . 1 31 31 GLY HA3 H 1 3.569 0.020 . 1 . . . . . 31 GLY HA3 . 50997 1 321 . 1 . 1 31 31 GLY C C 13 178.306 0.3 . 1 . . . . . 31 GLY C . 50997 1 322 . 1 . 1 31 31 GLY CA C 13 45.737 0.3 . 1 . . . . . 31 GLY CA . 50997 1 323 . 1 . 1 31 31 GLY N N 15 116.894 0.3 . 1 . . . . . 31 GLY N . 50997 1 stop_ save_