data_26063 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26063 _Entry.Title ; 20 lowest energy ensemble of dermcidin (DCD1L) NMR structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-29 _Entry.Accession_date 2016-06-29 _Entry.Last_release_date 2016-08-16 _Entry.Original_release_date 2016-08-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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 'Kang Wei' Tan . . . . 26063 2 Yu-Keung Mok . . . . 26063 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 Other 'not applicable' . 26063 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DCD1L . 26063 Dermcidin . 26063 'NMR solution' . 26063 antimicrobial . 26063 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26063 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 45 26063 '1H chemical shifts' 315 26063 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 . . 2017-11-06 2016-06-29 update BMRB 'update entry citation' 26063 1 . . 2017-07-05 2016-06-29 original author 'original release' 26063 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26063 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41598-017-13600-z _Citation.PubMed_ID 29066724 _Citation.Full_citation . _Citation.Title ; Structural basis for the bacterial membrane insertion of dermcidin peptide, DCD-1L. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 7 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 13923 _Citation.Page_last 13923 _Citation.Year 2017 _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 'Van Sang' Nguyen V. S. . . 26063 1 2 'Kang Wei' Tan K. W. . . 26063 1 3 Karthik Ramesh K. . . . 26063 1 4 'Fook Tim' Chew F. T. . . 26063 1 5 'Yu Keung' Mok Y. K. . . 26063 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26063 _Assembly.ID 1 _Assembly.Name 'dermcidin peptide DCD-1L' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 26063 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 26063 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SSLLEKGLDGAKKAVGGLGK LGKDAVEDLESVGKGAVHDV KDVLDSVL ; _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 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4826.549 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 26063 1 2 . SER . 26063 1 3 . LEU . 26063 1 4 . LEU . 26063 1 5 . GLU . 26063 1 6 . LYS . 26063 1 7 . GLY . 26063 1 8 . LEU . 26063 1 9 . ASP . 26063 1 10 . GLY . 26063 1 11 . ALA . 26063 1 12 . LYS . 26063 1 13 . LYS . 26063 1 14 . ALA . 26063 1 15 . VAL . 26063 1 16 . GLY . 26063 1 17 . GLY . 26063 1 18 . LEU . 26063 1 19 . GLY . 26063 1 20 . LYS . 26063 1 21 . LEU . 26063 1 22 . GLY . 26063 1 23 . LYS . 26063 1 24 . ASP . 26063 1 25 . ALA . 26063 1 26 . VAL . 26063 1 27 . GLU . 26063 1 28 . ASP . 26063 1 29 . LEU . 26063 1 30 . GLU . 26063 1 31 . SER . 26063 1 32 . VAL . 26063 1 33 . GLY . 26063 1 34 . LYS . 26063 1 35 . GLY . 26063 1 36 . ALA . 26063 1 37 . VAL . 26063 1 38 . HIS . 26063 1 39 . ASP . 26063 1 40 . VAL . 26063 1 41 . LYS . 26063 1 42 . ASP . 26063 1 43 . VAL . 26063 1 44 . LEU . 26063 1 45 . ASP . 26063 1 46 . SER . 26063 1 47 . VAL . 26063 1 48 . LEU . 26063 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 26063 1 . SER 2 2 26063 1 . LEU 3 3 26063 1 . LEU 4 4 26063 1 . GLU 5 5 26063 1 . LYS 6 6 26063 1 . GLY 7 7 26063 1 . LEU 8 8 26063 1 . ASP 9 9 26063 1 . GLY 10 10 26063 1 . ALA 11 11 26063 1 . LYS 12 12 26063 1 . LYS 13 13 26063 1 . ALA 14 14 26063 1 . VAL 15 15 26063 1 . GLY 16 16 26063 1 . GLY 17 17 26063 1 . LEU 18 18 26063 1 . GLY 19 19 26063 1 . LYS 20 20 26063 1 . LEU 21 21 26063 1 . GLY 22 22 26063 1 . LYS 23 23 26063 1 . ASP 24 24 26063 1 . ALA 25 25 26063 1 . VAL 26 26 26063 1 . GLU 27 27 26063 1 . ASP 28 28 26063 1 . LEU 29 29 26063 1 . GLU 30 30 26063 1 . SER 31 31 26063 1 . VAL 32 32 26063 1 . GLY 33 33 26063 1 . LYS 34 34 26063 1 . GLY 35 35 26063 1 . ALA 36 36 26063 1 . VAL 37 37 26063 1 . HIS 38 38 26063 1 . ASP 39 39 26063 1 . VAL 40 40 26063 1 . LYS 41 41 26063 1 . ASP 42 42 26063 1 . VAL 43 43 26063 1 . LEU 44 44 26063 1 . ASP 45 45 26063 1 . SER 46 46 26063 1 . VAL 47 47 26063 1 . LEU 48 48 26063 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 26063 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26063 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 26063 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . N.A. . . . 26063 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26063 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 26063 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 26063 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 26063 1 pH 7 . pH 26063 1 pressure 1 . atm 26063 1 temperature 273 . K 26063 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 26063 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 26063 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 26063 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 26063 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 26063 _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 Bruker Avance . 800 . . . 26063 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 26063 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26063 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26063 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26063 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26063 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26063 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26063 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 26063 _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 H 1 water protons . . . . ppm 0 internal direct 1 . . . . . 26063 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26063 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26063 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.633 0.000 . . . . . . A 1 SER HA . 26063 1 2 . 1 1 1 1 SER HB2 H 1 4.210 0.000 . . . . . . A 1 SER HB2 . 26063 1 3 . 1 1 1 1 SER HB3 H 1 3.943 0.000 . . . . . . A 1 SER HB3 . 26063 1 4 . 1 1 2 2 SER HA H 1 4.634 0.001 . . . . . . A 2 SER HA . 26063 1 5 . 1 1 2 2 SER HB2 H 1 4.203 0.003 . . . . . . A 2 SER HB2 . 26063 1 6 . 1 1 2 2 SER HB3 H 1 3.980 0.000 . . . . . . A 2 SER HB3 . 26063 1 7 . 1 1 3 3 LEU H H 1 8.420 0.009 . . . . . . A 3 LEU H . 26063 1 8 . 1 1 3 3 LEU HA H 1 4.069 0.006 . . . . . . A 3 LEU HA . 26063 1 9 . 1 1 3 3 LEU HB2 H 1 1.818 0.005 . . . . . . A 3 LEU HB2 . 26063 1 10 . 1 1 3 3 LEU HB3 H 1 1.709 0.000 . . . . . . A 3 LEU HB3 . 26063 1 11 . 1 1 3 3 LEU HG H 1 1.490 0.069 . . . . . . A 3 LEU HG . 26063 1 12 . 1 1 3 3 LEU HD11 H 1 0.950 0.000 . . . . . . A 3 LEU QD . 26063 1 13 . 1 1 3 3 LEU HD12 H 1 0.950 0.000 . . . . . . A 3 LEU QD . 26063 1 14 . 1 1 3 3 LEU HD13 H 1 0.950 0.000 . . . . . . A 3 LEU QD . 26063 1 15 . 1 1 3 3 LEU HD21 H 1 0.950 0.000 . . . . . . A 3 LEU QD . 26063 1 16 . 1 1 3 3 LEU HD22 H 1 0.950 0.000 . . . . . . A 3 LEU QD . 26063 1 17 . 1 1 3 3 LEU HD23 H 1 0.950 0.000 . . . . . . A 3 LEU QD . 26063 1 18 . 1 1 3 3 LEU N N 15 122.925 0.007 . . . . . . A 3 LEU N . 26063 1 19 . 1 1 4 4 LEU H H 1 7.787 0.007 . . . . . . A 4 LEU H . 26063 1 20 . 1 1 4 4 LEU HA H 1 4.044 0.006 . . . . . . A 4 LEU HA . 26063 1 21 . 1 1 4 4 LEU HB2 H 1 1.673 0.011 . . . . . . A 4 LEU HB2 . 26063 1 22 . 1 1 4 4 LEU HB3 H 1 1.461 0.000 . . . . . . A 4 LEU HB3 . 26063 1 23 . 1 1 4 4 LEU HD11 H 1 0.937 0.006 . . . . . . A 4 LEU QD . 26063 1 24 . 1 1 4 4 LEU HD12 H 1 0.937 0.006 . . . . . . A 4 LEU QD . 26063 1 25 . 1 1 4 4 LEU HD13 H 1 0.937 0.006 . . . . . . A 4 LEU QD . 26063 1 26 . 1 1 4 4 LEU HD21 H 1 0.937 0.006 . . . . . . A 4 LEU QD . 26063 1 27 . 1 1 4 4 LEU HD22 H 1 0.937 0.006 . . . . . . A 4 LEU QD . 26063 1 28 . 1 1 4 4 LEU HD23 H 1 0.937 0.006 . . . . . . A 4 LEU QD . 26063 1 29 . 1 1 4 4 LEU N N 15 117.208 0.006 . . . . . . A 4 LEU N . 26063 1 30 . 1 1 5 5 GLU H H 1 7.742 0.004 . . . . . . A 5 GLU H . 26063 1 31 . 1 1 5 5 GLU HA H 1 3.936 0.008 . . . . . . A 5 GLU HA . 26063 1 32 . 1 1 5 5 GLU HB2 H 1 2.129 0.011 . . . . . . A 5 GLU QB . 26063 1 33 . 1 1 5 5 GLU HB3 H 1 2.129 0.011 . . . . . . A 5 GLU QB . 26063 1 34 . 1 1 5 5 GLU HG2 H 1 2.352 0.006 . . . . . . A 5 GLU HG2 . 26063 1 35 . 1 1 5 5 GLU HG3 H 1 2.268 0.016 . . . . . . A 5 GLU HG3 . 26063 1 36 . 1 1 5 5 GLU N N 15 117.966 0.004 . . . . . . A 5 GLU N . 26063 1 37 . 1 1 6 6 LYS H H 1 7.995 0.007 . . . . . . A 6 LYS H . 26063 1 38 . 1 1 6 6 LYS HA H 1 4.187 0.005 . . . . . . A 6 LYS HA . 26063 1 39 . 1 1 6 6 LYS HB2 H 1 1.955 0.014 . . . . . . A 6 LYS HB2 . 26063 1 40 . 1 1 6 6 LYS HB3 H 1 1.864 0.001 . . . . . . A 6 LYS HB3 . 26063 1 41 . 1 1 6 6 LYS HG2 H 1 1.492 0.013 . . . . . . A 6 LYS HG2 . 26063 1 42 . 1 1 6 6 LYS HG3 H 1 1.335 0.000 . . . . . . A 6 LYS HG3 . 26063 1 43 . 1 1 6 6 LYS HD2 H 1 1.726 0.007 . . . . . . A 6 LYS HD2 . 26063 1 44 . 1 1 6 6 LYS HD3 H 1 1.629 0.009 . . . . . . A 6 LYS HD3 . 26063 1 45 . 1 1 6 6 LYS HE2 H 1 2.949 0.007 . . . . . . A 6 LYS QE . 26063 1 46 . 1 1 6 6 LYS HE3 H 1 2.949 0.007 . . . . . . A 6 LYS QE . 26063 1 47 . 1 1 6 6 LYS N N 15 118.682 0.018 . . . . . . A 6 LYS N . 26063 1 48 . 1 1 7 7 GLY H H 1 8.487 0.002 . . . . . . A 7 GLY H . 26063 1 49 . 1 1 7 7 GLY HA2 H 1 3.696 0.003 . . . . . . A 7 GLY HA2 . 26063 1 50 . 1 1 7 7 GLY HA3 H 1 3.827 0.010 . . . . . . A 7 GLY HA3 . 26063 1 51 . 1 1 7 7 GLY N N 15 107.625 0.010 . . . . . . A 7 GLY N . 26063 1 52 . 1 1 8 8 LEU H H 1 8.463 0.001 . . . . . . A 8 LEU H . 26063 1 53 . 1 1 8 8 LEU HA H 1 4.111 0.001 . . . . . . A 8 LEU HA . 26063 1 54 . 1 1 8 8 LEU HB2 H 1 1.735 0.003 . . . . . . A 8 LEU HB2 . 26063 1 55 . 1 1 8 8 LEU HB3 H 1 1.383 0.000 . . . . . . A 8 LEU HB3 . 26063 1 56 . 1 1 8 8 LEU HD11 H 1 0.926 0.003 . . . . . . A 8 LEU QD . 26063 1 57 . 1 1 8 8 LEU HD12 H 1 0.926 0.003 . . . . . . A 8 LEU QD . 26063 1 58 . 1 1 8 8 LEU HD13 H 1 0.926 0.003 . . . . . . A 8 LEU QD . 26063 1 59 . 1 1 8 8 LEU HD21 H 1 0.926 0.003 . . . . . . A 8 LEU QD . 26063 1 60 . 1 1 8 8 LEU HD22 H 1 0.926 0.003 . . . . . . A 8 LEU QD . 26063 1 61 . 1 1 8 8 LEU HD23 H 1 0.926 0.003 . . . . . . A 8 LEU QD . 26063 1 62 . 1 1 8 8 LEU N N 15 121.898 0.012 . . . . . . A 8 LEU N . 26063 1 63 . 1 1 9 9 ASP H H 1 8.171 0.017 . . . . . . A 9 ASP H . 26063 1 64 . 1 1 9 9 ASP HA H 1 4.383 0.003 . . . . . . A 9 ASP HA . 26063 1 65 . 1 1 9 9 ASP HB2 H 1 2.799 0.001 . . . . . . A 9 ASP HB2 . 26063 1 66 . 1 1 9 9 ASP HB3 H 1 2.648 0.002 . . . . . . A 9 ASP HB3 . 26063 1 67 . 1 1 9 9 ASP N N 15 118.510 0.007 . . . . . . A 9 ASP N . 26063 1 68 . 1 1 10 10 GLY H H 1 8.305 0.006 . . . . . . A 10 GLY H . 26063 1 69 . 1 1 10 10 GLY HA2 H 1 3.722 0.006 . . . . . . A 10 GLY HA2 . 26063 1 70 . 1 1 10 10 GLY HA3 H 1 3.874 0.003 . . . . . . A 10 GLY HA3 . 26063 1 71 . 1 1 10 10 GLY N N 15 102.624 21.638 . . . . . . A 10 GLY N . 26063 1 72 . 1 1 11 11 ALA H H 1 8.549 0.001 . . . . . . A 11 ALA H . 26063 1 73 . 1 1 11 11 ALA HA H 1 4.041 0.005 . . . . . . A 11 ALA HA . 26063 1 74 . 1 1 11 11 ALA HB1 H 1 1.488 0.000 . . . . . . A 11 ALA HB . 26063 1 75 . 1 1 11 11 ALA HB2 H 1 1.488 0.000 . . . . . . A 11 ALA HB . 26063 1 76 . 1 1 11 11 ALA HB3 H 1 1.488 0.000 . . . . . . A 11 ALA HB . 26063 1 77 . 1 1 11 11 ALA N N 15 124.723 0.008 . . . . . . A 11 ALA N . 26063 1 78 . 1 1 12 12 LYS H H 1 8.250 0.002 . . . . . . A 12 LYS H . 26063 1 79 . 1 1 12 12 LYS HA H 1 3.899 0.015 . . . . . . A 12 LYS HA . 26063 1 80 . 1 1 12 12 LYS HB2 H 1 1.924 0.024 . . . . . . A 12 LYS HB2 . 26063 1 81 . 1 1 12 12 LYS HB3 H 1 1.724 0.003 . . . . . . A 12 LYS HB3 . 26063 1 82 . 1 1 12 12 LYS HG2 H 1 1.069 0.000 . . . . . . A 12 LYS HG2 . 26063 1 83 . 1 1 12 12 LYS HG3 H 1 0.929 0.000 . . . . . . A 12 LYS HG3 . 26063 1 84 . 1 1 12 12 LYS HD2 H 1 1.605 0.000 . . . . . . A 12 LYS HD2 . 26063 1 85 . 1 1 12 12 LYS HD3 H 1 1.429 0.000 . . . . . . A 12 LYS HD3 . 26063 1 86 . 1 1 12 12 LYS N N 15 115.887 0.014 . . . . . . A 12 LYS N . 26063 1 87 . 1 1 13 13 LYS H H 1 8.119 0.001 . . . . . . A 13 LYS H . 26063 1 88 . 1 1 13 13 LYS HA H 1 4.068 0.004 . . . . . . A 13 LYS HA . 26063 1 89 . 1 1 13 13 LYS HB2 H 1 1.945 0.008 . . . . . . A 13 LYS HB2 . 26063 1 90 . 1 1 13 13 LYS HB3 H 1 1.715 0.001 . . . . . . A 13 LYS HB3 . 26063 1 91 . 1 1 13 13 LYS HG2 H 1 1.077 0.007 . . . . . . A 13 LYS HG2 . 26063 1 92 . 1 1 13 13 LYS HG3 H 1 0.957 0.003 . . . . . . A 13 LYS HG3 . 26063 1 93 . 1 1 13 13 LYS HD2 H 1 1.604 0.004 . . . . . . A 13 LYS HD2 . 26063 1 94 . 1 1 13 13 LYS HD3 H 1 1.492 0.006 . . . . . . A 13 LYS HD3 . 26063 1 95 . 1 1 13 13 LYS HE2 H 1 2.980 0.000 . . . . . . A 13 LYS QE . 26063 1 96 . 1 1 13 13 LYS HE3 H 1 2.980 0.000 . . . . . . A 13 LYS QE . 26063 1 97 . 1 1 13 13 LYS N N 15 109.028 0.011 . . . . . . A 13 LYS N . 26063 1 98 . 1 1 14 14 ALA H H 1 8.073 0.000 . . . . . . A 14 ALA H . 26063 1 99 . 1 1 14 14 ALA HA H 1 4.169 0.001 . . . . . . A 14 ALA HA . 26063 1 100 . 1 1 14 14 ALA HB1 H 1 1.500 0.000 . . . . . . A 14 ALA HB . 26063 1 101 . 1 1 14 14 ALA HB2 H 1 1.500 0.000 . . . . . . A 14 ALA HB . 26063 1 102 . 1 1 14 14 ALA HB3 H 1 1.500 0.000 . . . . . . A 14 ALA HB . 26063 1 103 . 1 1 15 15 VAL H H 1 8.060 0.001 . . . . . . A 15 VAL H . 26063 1 104 . 1 1 15 15 VAL HA H 1 3.809 0.002 . . . . . . A 15 VAL HA . 26063 1 105 . 1 1 15 15 VAL HB H 1 2.211 0.003 . . . . . . A 15 VAL HB . 26063 1 106 . 1 1 15 15 VAL HG11 H 1 1.072 0.000 . . . . . . A 15 VAL HG1 . 26063 1 107 . 1 1 15 15 VAL HG12 H 1 1.072 0.000 . . . . . . A 15 VAL HG1 . 26063 1 108 . 1 1 15 15 VAL HG13 H 1 1.072 0.000 . . . . . . A 15 VAL HG1 . 26063 1 109 . 1 1 15 15 VAL HG21 H 1 0.990 0.003 . . . . . . A 15 VAL HG2 . 26063 1 110 . 1 1 15 15 VAL HG22 H 1 0.990 0.003 . . . . . . A 15 VAL HG2 . 26063 1 111 . 1 1 15 15 VAL HG23 H 1 0.990 0.003 . . . . . . A 15 VAL HG2 . 26063 1 112 . 1 1 15 15 VAL N N 15 115.038 0.011 . . . . . . A 15 VAL N . 26063 1 113 . 1 1 16 16 GLY H H 1 8.060 0.001 . . . . . . A 16 GLY H . 26063 1 114 . 1 1 16 16 GLY HA2 H 1 3.940 0.011 . . . . . . A 16 GLY HA2 . 26063 1 115 . 1 1 16 16 GLY HA3 H 1 3.940 0.011 . . . . . . A 16 GLY HA3 . 26063 1 116 . 1 1 16 16 GLY N N 15 108.304 0.013 . . . . . . A 16 GLY N . 26063 1 117 . 1 1 17 17 GLY H H 1 8.120 0.003 . . . . . . A 17 GLY H . 26063 1 118 . 1 1 17 17 GLY HA2 H 1 3.838 0.003 . . . . . . A 17 GLY HA2 . 26063 1 119 . 1 1 17 17 GLY HA3 H 1 4.057 0.002 . . . . . . A 17 GLY HA3 . 26063 1 120 . 1 1 17 17 GLY N N 15 109.028 0.008 . . . . . . A 17 GLY N . 26063 1 121 . 1 1 18 18 LEU H H 1 7.948 0.071 . . . . . . A 18 LEU H . 26063 1 122 . 1 1 18 18 LEU HA H 1 4.196 0.001 . . . . . . A 18 LEU HA . 26063 1 123 . 1 1 18 18 LEU HB2 H 1 1.874 0.004 . . . . . . A 18 LEU HB2 . 26063 1 124 . 1 1 18 18 LEU HB3 H 1 1.597 0.003 . . . . . . A 18 LEU HB3 . 26063 1 125 . 1 1 18 18 LEU HG H 1 1.319 0.000 . . . . . . A 18 LEU HG . 26063 1 126 . 1 1 18 18 LEU HD11 H 1 0.914 0.006 . . . . . . A 18 LEU QD . 26063 1 127 . 1 1 18 18 LEU HD12 H 1 0.914 0.006 . . . . . . A 18 LEU QD . 26063 1 128 . 1 1 18 18 LEU HD13 H 1 0.914 0.006 . . . . . . A 18 LEU QD . 26063 1 129 . 1 1 18 18 LEU HD21 H 1 0.914 0.006 . . . . . . A 18 LEU QD . 26063 1 130 . 1 1 18 18 LEU HD22 H 1 0.914 0.006 . . . . . . A 18 LEU QD . 26063 1 131 . 1 1 18 18 LEU HD23 H 1 0.914 0.006 . . . . . . A 18 LEU QD . 26063 1 132 . 1 1 18 18 LEU N N 15 121.041 0.464 . . . . . . A 18 LEU N . 26063 1 133 . 1 1 19 19 GLY H H 1 8.214 0.025 . . . . . . A 19 GLY H . 26063 1 134 . 1 1 19 19 GLY HA2 H 1 3.909 0.012 . . . . . . A 19 GLY HA2 . 26063 1 135 . 1 1 19 19 GLY HA3 H 1 3.909 0.012 . . . . . . A 19 GLY HA3 . 26063 1 136 . 1 1 19 19 GLY N N 15 106.468 0.006 . . . . . . A 19 GLY N . 26063 1 137 . 1 1 20 20 LYS H H 1 7.768 0.002 . . . . . . A 20 LYS H . 26063 1 138 . 1 1 20 20 LYS HA H 1 4.201 0.000 . . . . . . A 20 LYS HA . 26063 1 139 . 1 1 20 20 LYS HB2 H 1 1.877 0.000 . . . . . . A 20 LYS HB2 . 26063 1 140 . 1 1 20 20 LYS HB3 H 1 1.716 0.001 . . . . . . A 20 LYS HB3 . 26063 1 141 . 1 1 20 20 LYS HG2 H 1 1.307 0.000 . . . . . . A 20 LYS QG . 26063 1 142 . 1 1 20 20 LYS HG3 H 1 1.307 0.000 . . . . . . A 20 LYS QG . 26063 1 143 . 1 1 20 20 LYS HD2 H 1 1.472 0.005 . . . . . . A 20 LYS QD . 26063 1 144 . 1 1 20 20 LYS HD3 H 1 1.472 0.005 . . . . . . A 20 LYS QD . 26063 1 145 . 1 1 20 20 LYS HE2 H 1 3.003 0.000 . . . . . . A 20 LYS QE . 26063 1 146 . 1 1 20 20 LYS HE3 H 1 3.003 0.000 . . . . . . A 20 LYS QE . 26063 1 147 . 1 1 20 20 LYS N N 15 119.473 0.013 . . . . . . A 20 LYS N . 26063 1 148 . 1 1 21 21 LEU H H 1 7.728 0.003 . . . . . . A 21 LEU H . 26063 1 149 . 1 1 21 21 LEU HA H 1 4.263 0.002 . . . . . . A 21 LEU HA . 26063 1 150 . 1 1 21 21 LEU HB2 H 1 1.847 0.012 . . . . . . A 21 LEU HB2 . 26063 1 151 . 1 1 21 21 LEU HB3 H 1 1.751 0.000 . . . . . . A 21 LEU HB3 . 26063 1 152 . 1 1 21 21 LEU HG H 1 1.583 0.001 . . . . . . A 21 LEU HG . 26063 1 153 . 1 1 21 21 LEU HD11 H 1 0.909 0.001 . . . . . . A 21 LEU QD . 26063 1 154 . 1 1 21 21 LEU HD12 H 1 0.909 0.001 . . . . . . A 21 LEU QD . 26063 1 155 . 1 1 21 21 LEU HD13 H 1 0.909 0.001 . . . . . . A 21 LEU QD . 26063 1 156 . 1 1 21 21 LEU HD21 H 1 0.909 0.001 . . . . . . A 21 LEU QD . 26063 1 157 . 1 1 21 21 LEU HD22 H 1 0.909 0.001 . . . . . . A 21 LEU QD . 26063 1 158 . 1 1 21 21 LEU HD23 H 1 0.909 0.001 . . . . . . A 21 LEU QD . 26063 1 159 . 1 1 21 21 LEU N N 15 119.711 0.010 . . . . . . A 21 LEU N . 26063 1 160 . 1 1 22 22 GLY H H 1 8.084 0.009 . . . . . . A 22 GLY H . 26063 1 161 . 1 1 22 22 GLY HA2 H 1 3.896 0.022 . . . . . . A 22 GLY HA2 . 26063 1 162 . 1 1 22 22 GLY HA3 H 1 3.896 0.022 . . . . . . A 22 GLY HA3 . 26063 1 163 . 1 1 22 22 GLY N N 15 107.029 0.005 . . . . . . A 22 GLY N . 26063 1 164 . 1 1 23 23 LYS H H 1 8.175 0.002 . . . . . . A 23 LYS H . 26063 1 165 . 1 1 23 23 LYS HA H 1 4.068 0.006 . . . . . . A 23 LYS HA . 26063 1 166 . 1 1 23 23 LYS HB2 H 1 1.844 0.011 . . . . . . A 23 LYS HB2 . 26063 1 167 . 1 1 23 23 LYS HB3 H 1 1.692 0.002 . . . . . . A 23 LYS HB3 . 26063 1 168 . 1 1 23 23 LYS HG2 H 1 1.470 0.003 . . . . . . A 23 LYS QG . 26063 1 169 . 1 1 23 23 LYS HG3 H 1 1.470 0.003 . . . . . . A 23 LYS QG . 26063 1 170 . 1 1 23 23 LYS HD2 H 1 0.919 0.001 . . . . . . A 23 LYS QD . 26063 1 171 . 1 1 23 23 LYS HD3 H 1 0.919 0.001 . . . . . . A 23 LYS QD . 26063 1 172 . 1 1 23 23 LYS HE2 H 1 3.005 0.000 . . . . . . A 23 LYS QE . 26063 1 173 . 1 1 23 23 LYS HE3 H 1 3.005 0.000 . . . . . . A 23 LYS QE . 26063 1 174 . 1 1 23 23 LYS N N 15 120.007 0.012 . . . . . . A 23 LYS N . 26063 1 175 . 1 1 24 24 ASP H H 1 8.320 0.002 . . . . . . A 24 ASP H . 26063 1 176 . 1 1 24 24 ASP HA H 1 4.450 0.001 . . . . . . A 24 ASP HA . 26063 1 177 . 1 1 24 24 ASP HB2 H 1 2.695 0.009 . . . . . . A 24 ASP QB . 26063 1 178 . 1 1 24 24 ASP HB3 H 1 2.695 0.009 . . . . . . A 24 ASP QB . 26063 1 179 . 1 1 24 24 ASP N N 15 118.523 0.006 . . . . . . A 24 ASP N . 26063 1 180 . 1 1 25 25 ALA H H 1 7.864 0.001 . . . . . . A 25 ALA H . 26063 1 181 . 1 1 25 25 ALA HA H 1 4.261 0.009 . . . . . . A 25 ALA HA . 26063 1 182 . 1 1 25 25 ALA HB1 H 1 1.476 0.001 . . . . . . A 25 ALA HB . 26063 1 183 . 1 1 25 25 ALA HB2 H 1 1.476 0.001 . . . . . . A 25 ALA HB . 26063 1 184 . 1 1 25 25 ALA HB3 H 1 1.476 0.001 . . . . . . A 25 ALA HB . 26063 1 185 . 1 1 25 25 ALA N N 15 121.989 0.013 . . . . . . A 25 ALA N . 26063 1 186 . 1 1 26 26 VAL H H 1 8.033 0.000 . . . . . . A 26 VAL H . 26063 1 187 . 1 1 26 26 VAL HA H 1 3.858 0.004 . . . . . . A 26 VAL HA . 26063 1 188 . 1 1 26 26 VAL HB H 1 2.202 0.002 . . . . . . A 26 VAL HB . 26063 1 189 . 1 1 26 26 VAL HG11 H 1 1.015 0.010 . . . . . . A 26 VAL HG1 . 26063 1 190 . 1 1 26 26 VAL HG12 H 1 1.015 0.010 . . . . . . A 26 VAL HG1 . 26063 1 191 . 1 1 26 26 VAL HG13 H 1 1.015 0.010 . . . . . . A 26 VAL HG1 . 26063 1 192 . 1 1 26 26 VAL HG21 H 1 0.940 0.008 . . . . . . A 26 VAL HG2 . 26063 1 193 . 1 1 26 26 VAL HG22 H 1 0.940 0.008 . . . . . . A 26 VAL HG2 . 26063 1 194 . 1 1 26 26 VAL HG23 H 1 0.940 0.008 . . . . . . A 26 VAL HG2 . 26063 1 195 . 1 1 26 26 VAL N N 15 118.891 0.000 . . . . . . A 26 VAL N . 26063 1 196 . 1 1 27 27 GLU H H 1 8.035 0.000 . . . . . . A 27 GLU H . 26063 1 197 . 1 1 27 27 GLU HA H 1 4.108 0.001 . . . . . . A 27 GLU HA . 26063 1 198 . 1 1 27 27 GLU HB2 H 1 2.033 0.040 . . . . . . A 27 GLU QB . 26063 1 199 . 1 1 27 27 GLU HB3 H 1 2.033 0.040 . . . . . . A 27 GLU QB . 26063 1 200 . 1 1 27 27 GLU HG2 H 1 2.367 0.001 . . . . . . A 27 GLU HG2 . 26063 1 201 . 1 1 27 27 GLU HG3 H 1 2.220 0.015 . . . . . . A 27 GLU HG3 . 26063 1 202 . 1 1 27 27 GLU N N 15 120.956 0.000 . . . . . . A 27 GLU N . 26063 1 203 . 1 1 28 28 ASP H H 1 8.033 0.001 . . . . . . A 28 ASP H . 26063 1 204 . 1 1 28 28 ASP HA H 1 4.621 0.005 . . . . . . A 28 ASP HA . 26063 1 205 . 1 1 28 28 ASP HB2 H 1 2.750 0.015 . . . . . . A 28 ASP QB . 26063 1 206 . 1 1 28 28 ASP HB3 H 1 2.750 0.015 . . . . . . A 28 ASP QB . 26063 1 207 . 1 1 28 28 ASP N N 15 118.909 0.009 . . . . . . A 28 ASP N . 26063 1 208 . 1 1 29 29 LEU H H 1 8.102 0.103 . . . . . . A 29 LEU H . 26063 1 209 . 1 1 29 29 LEU HA H 1 4.163 0.007 . . . . . . A 29 LEU HA . 26063 1 210 . 1 1 29 29 LEU HB2 H 1 1.823 0.009 . . . . . . A 29 LEU HB2 . 26063 1 211 . 1 1 29 29 LEU HB3 H 1 1.591 0.011 . . . . . . A 29 LEU HB3 . 26063 1 212 . 1 1 29 29 LEU HG H 1 1.500 0.000 . . . . . . A 29 LEU HG . 26063 1 213 . 1 1 29 29 LEU HD11 H 1 1.045 0.007 . . . . . . A 29 LEU HD1 . 26063 1 214 . 1 1 29 29 LEU HD12 H 1 1.045 0.007 . . . . . . A 29 LEU HD1 . 26063 1 215 . 1 1 29 29 LEU HD13 H 1 1.045 0.007 . . . . . . A 29 LEU HD1 . 26063 1 216 . 1 1 29 29 LEU HD21 H 1 0.919 0.014 . . . . . . A 29 LEU HD2 . 26063 1 217 . 1 1 29 29 LEU HD22 H 1 0.919 0.014 . . . . . . A 29 LEU HD2 . 26063 1 218 . 1 1 29 29 LEU HD23 H 1 0.919 0.014 . . . . . . A 29 LEU HD2 . 26063 1 219 . 1 1 29 29 LEU N N 15 121.107 2.005 . . . . . . A 29 LEU N . 26063 1 220 . 1 1 30 30 GLU H H 1 8.378 0.098 . . . . . . A 30 GLU H . 26063 1 221 . 1 1 30 30 GLU HA H 1 4.037 0.014 . . . . . . A 30 GLU HA . 26063 1 222 . 1 1 30 30 GLU HG2 H 1 2.442 0.002 . . . . . . A 30 GLU HG2 . 26063 1 223 . 1 1 30 30 GLU HG3 H 1 2.238 0.002 . . . . . . A 30 GLU HG3 . 26063 1 224 . 1 1 30 30 GLU N N 15 118.671 1.289 . . . . . . A 30 GLU N . 26063 1 225 . 1 1 31 31 SER H H 1 7.948 0.001 . . . . . . A 31 SER H . 26063 1 226 . 1 1 31 31 SER HA H 1 4.311 0.006 . . . . . . A 31 SER HA . 26063 1 227 . 1 1 31 31 SER HB2 H 1 3.978 0.000 . . . . . . A 31 SER HB2 . 26063 1 228 . 1 1 31 31 SER HB3 H 1 3.978 0.000 . . . . . . A 31 SER HB3 . 26063 1 229 . 1 1 31 31 SER N N 15 107.108 25.603 . . . . . . A 31 SER N . 26063 1 230 . 1 1 32 32 VAL H H 1 7.824 0.002 . . . . . . A 32 VAL H . 26063 1 231 . 1 1 32 32 VAL HA H 1 3.993 0.006 . . . . . . A 32 VAL HA . 26063 1 232 . 1 1 32 32 VAL HB H 1 2.174 0.016 . . . . . . A 32 VAL HB . 26063 1 233 . 1 1 32 32 VAL HG11 H 1 0.966 0.004 . . . . . . A 32 VAL HG1 . 26063 1 234 . 1 1 32 32 VAL HG12 H 1 0.966 0.004 . . . . . . A 32 VAL HG1 . 26063 1 235 . 1 1 32 32 VAL HG13 H 1 0.966 0.004 . . . . . . A 32 VAL HG1 . 26063 1 236 . 1 1 32 32 VAL HG21 H 1 1.014 0.030 . . . . . . A 32 VAL HG2 . 26063 1 237 . 1 1 32 32 VAL HG22 H 1 1.014 0.030 . . . . . . A 32 VAL HG2 . 26063 1 238 . 1 1 32 32 VAL HG23 H 1 1.014 0.030 . . . . . . A 32 VAL HG2 . 26063 1 239 . 1 1 32 32 VAL N N 15 121.484 0.009 . . . . . . A 32 VAL N . 26063 1 240 . 1 1 33 33 GLY H H 1 8.404 0.002 . . . . . . A 33 GLY H . 26063 1 241 . 1 1 33 33 GLY HA2 H 1 3.858 0.002 . . . . . . A 33 GLY HA2 . 26063 1 242 . 1 1 33 33 GLY HA3 H 1 3.858 0.002 . . . . . . A 33 GLY HA3 . 26063 1 243 . 1 1 33 33 GLY N N 15 109.430 0.010 . . . . . . A 33 GLY N . 26063 1 244 . 1 1 34 34 LYS H H 1 8.242 0.001 . . . . . . A 34 LYS H . 26063 1 245 . 1 1 34 34 LYS HA H 1 4.094 0.004 . . . . . . A 34 LYS HA . 26063 1 246 . 1 1 34 34 LYS HB2 H 1 1.859 0.017 . . . . . . A 34 LYS HB2 . 26063 1 247 . 1 1 34 34 LYS HB3 H 1 1.704 0.003 . . . . . . A 34 LYS HB3 . 26063 1 248 . 1 1 34 34 LYS HG2 H 1 1.447 0.019 . . . . . . A 34 LYS QG . 26063 1 249 . 1 1 34 34 LYS HG3 H 1 1.447 0.019 . . . . . . A 34 LYS QG . 26063 1 250 . 1 1 34 34 LYS HD2 H 1 1.559 0.003 . . . . . . A 34 LYS QD . 26063 1 251 . 1 1 34 34 LYS HD3 H 1 1.559 0.003 . . . . . . A 34 LYS QD . 26063 1 252 . 1 1 34 34 LYS HE2 H 1 2.981 0.000 . . . . . . A 34 LYS QE . 26063 1 253 . 1 1 34 34 LYS HE3 H 1 2.981 0.000 . . . . . . A 34 LYS QE . 26063 1 254 . 1 1 34 34 LYS N N 15 119.460 0.007 . . . . . . A 34 LYS N . 26063 1 255 . 1 1 35 35 GLY H H 1 8.214 0.001 . . . . . . A 35 GLY H . 26063 1 256 . 1 1 35 35 GLY HA2 H 1 3.900 0.008 . . . . . . A 35 GLY HA2 . 26063 1 257 . 1 1 35 35 GLY HA3 H 1 3.996 0.012 . . . . . . A 35 GLY HA3 . 26063 1 258 . 1 1 35 35 GLY N N 15 108.164 0.013 . . . . . . A 35 GLY N . 26063 1 259 . 1 1 36 36 ALA H H 1 8.012 0.036 . . . . . . A 36 ALA H . 26063 1 260 . 1 1 36 36 ALA HA H 1 4.300 0.008 . . . . . . A 36 ALA HA . 26063 1 261 . 1 1 36 36 ALA HB1 H 1 1.472 0.003 . . . . . . A 36 ALA HB . 26063 1 262 . 1 1 36 36 ALA HB2 H 1 1.472 0.003 . . . . . . A 36 ALA HB . 26063 1 263 . 1 1 36 36 ALA HB3 H 1 1.472 0.003 . . . . . . A 36 ALA HB . 26063 1 264 . 1 1 36 36 ALA N N 15 123.375 0.990 . . . . . . A 36 ALA N . 26063 1 265 . 1 1 37 37 VAL H H 1 7.916 0.002 . . . . . . A 37 VAL H . 26063 1 266 . 1 1 37 37 VAL HA H 1 3.686 0.002 . . . . . . A 37 VAL HA . 26063 1 267 . 1 1 37 37 VAL HB H 1 2.159 0.021 . . . . . . A 37 VAL HB . 26063 1 268 . 1 1 37 37 VAL HG11 H 1 1.003 0.001 . . . . . . A 37 VAL HG1 . 26063 1 269 . 1 1 37 37 VAL HG12 H 1 1.003 0.001 . . . . . . A 37 VAL HG1 . 26063 1 270 . 1 1 37 37 VAL HG13 H 1 1.003 0.001 . . . . . . A 37 VAL HG1 . 26063 1 271 . 1 1 37 37 VAL HG21 H 1 0.894 0.009 . . . . . . A 37 VAL HG2 . 26063 1 272 . 1 1 37 37 VAL HG22 H 1 0.894 0.009 . . . . . . A 37 VAL HG2 . 26063 1 273 . 1 1 37 37 VAL HG23 H 1 0.894 0.009 . . . . . . A 37 VAL HG2 . 26063 1 274 . 1 1 37 37 VAL N N 15 115.987 0.012 . . . . . . A 37 VAL N . 26063 1 275 . 1 1 38 38 HIS H H 1 7.922 0.005 . . . . . . A 38 HIS H . 26063 1 276 . 1 1 38 38 HIS HA H 1 4.348 0.009 . . . . . . A 38 HIS HA . 26063 1 277 . 1 1 38 38 HIS HB2 H 1 3.322 0.007 . . . . . . A 38 HIS QB . 26063 1 278 . 1 1 38 38 HIS HB3 H 1 3.322 0.007 . . . . . . A 38 HIS QB . 26063 1 279 . 1 1 38 38 HIS N N 15 117.794 0.009 . . . . . . A 38 HIS N . 26063 1 280 . 1 1 39 39 ASP H H 1 8.203 0.087 . . . . . . A 39 ASP H . 26063 1 281 . 1 1 39 39 ASP HA H 1 4.519 0.005 . . . . . . A 39 ASP HA . 26063 1 282 . 1 1 39 39 ASP HB2 H 1 2.854 0.004 . . . . . . A 39 ASP HB2 . 26063 1 283 . 1 1 39 39 ASP HB3 H 1 2.760 0.004 . . . . . . A 39 ASP HB3 . 26063 1 284 . 1 1 39 39 ASP N N 15 119.541 0.442 . . . . . . A 39 ASP N . 26063 1 285 . 1 1 40 40 VAL H H 1 8.137 0.006 . . . . . . A 40 VAL H . 26063 1 286 . 1 1 40 40 VAL HA H 1 3.693 0.006 . . . . . . A 40 VAL HA . 26063 1 287 . 1 1 40 40 VAL HB H 1 2.187 0.011 . . . . . . A 40 VAL HB . 26063 1 288 . 1 1 40 40 VAL HG11 H 1 1.045 0.003 . . . . . . A 40 VAL HG1 . 26063 1 289 . 1 1 40 40 VAL HG12 H 1 1.045 0.003 . . . . . . A 40 VAL HG1 . 26063 1 290 . 1 1 40 40 VAL HG13 H 1 1.045 0.003 . . . . . . A 40 VAL HG1 . 26063 1 291 . 1 1 40 40 VAL HG21 H 1 0.928 0.000 . . . . . . A 40 VAL HG2 . 26063 1 292 . 1 1 40 40 VAL HG22 H 1 0.928 0.000 . . . . . . A 40 VAL HG2 . 26063 1 293 . 1 1 40 40 VAL HG23 H 1 0.928 0.000 . . . . . . A 40 VAL HG2 . 26063 1 294 . 1 1 40 40 VAL N N 15 120.094 0.009 . . . . . . A 40 VAL N . 26063 1 295 . 1 1 41 41 LYS H H 1 7.962 0.971 . . . . . . A 41 LYS H . 26063 1 296 . 1 1 41 41 LYS HA H 1 3.866 0.008 . . . . . . A 41 LYS HA . 26063 1 297 . 1 1 41 41 LYS HB2 H 1 1.957 0.003 . . . . . . A 41 LYS HB2 . 26063 1 298 . 1 1 41 41 LYS HB3 H 1 1.820 0.006 . . . . . . A 41 LYS HB3 . 26063 1 299 . 1 1 41 41 LYS HG2 H 1 1.062 0.014 . . . . . . A 41 LYS HG2 . 26063 1 300 . 1 1 41 41 LYS HG3 H 1 0.927 0.005 . . . . . . A 41 LYS HG3 . 26063 1 301 . 1 1 41 41 LYS HD2 H 1 1.553 0.002 . . . . . . A 41 LYS HD2 . 26063 1 302 . 1 1 41 41 LYS HD3 H 1 1.465 0.009 . . . . . . A 41 LYS HD3 . 26063 1 303 . 1 1 41 41 LYS N N 15 120.319 0.058 . . . . . . A 41 LYS N . 26063 1 304 . 1 1 42 42 ASP H H 1 7.842 0.006 . . . . . . A 42 ASP H . 26063 1 305 . 1 1 42 42 ASP HA H 1 4.423 0.011 . . . . . . A 42 ASP HA . 26063 1 306 . 1 1 42 42 ASP HB2 H 1 2.784 0.010 . . . . . . A 42 ASP HB2 . 26063 1 307 . 1 1 42 42 ASP HB3 H 1 2.685 0.004 . . . . . . A 42 ASP HB3 . 26063 1 308 . 1 1 42 42 ASP N N 15 117.946 0.010 . . . . . . A 42 ASP N . 26063 1 309 . 1 1 43 43 VAL H H 1 7.673 0.003 . . . . . . A 43 VAL H . 26063 1 310 . 1 1 43 43 VAL HA H 1 3.835 0.009 . . . . . . A 43 VAL HA . 26063 1 311 . 1 1 43 43 VAL HB H 1 2.266 0.004 . . . . . . A 43 VAL HB . 26063 1 312 . 1 1 43 43 VAL HG11 H 1 1.077 0.004 . . . . . . A 43 VAL HG1 . 26063 1 313 . 1 1 43 43 VAL HG12 H 1 1.077 0.004 . . . . . . A 43 VAL HG1 . 26063 1 314 . 1 1 43 43 VAL HG13 H 1 1.077 0.004 . . . . . . A 43 VAL HG1 . 26063 1 315 . 1 1 43 43 VAL HG21 H 1 0.950 0.003 . . . . . . A 43 VAL HG2 . 26063 1 316 . 1 1 43 43 VAL HG22 H 1 0.950 0.003 . . . . . . A 43 VAL HG2 . 26063 1 317 . 1 1 43 43 VAL HG23 H 1 0.950 0.003 . . . . . . A 43 VAL HG2 . 26063 1 318 . 1 1 43 43 VAL N N 15 120.070 0.006 . . . . . . A 43 VAL N . 26063 1 319 . 1 1 44 44 LEU H H 1 8.195 0.004 . . . . . . A 44 LEU H . 26063 1 320 . 1 1 44 44 LEU HA H 1 4.053 0.003 . . . . . . A 44 LEU HA . 26063 1 321 . 1 1 44 44 LEU HB2 H 1 1.832 0.004 . . . . . . A 44 LEU HB2 . 26063 1 322 . 1 1 44 44 LEU HB3 H 1 1.616 0.006 . . . . . . A 44 LEU HB3 . 26063 1 323 . 1 1 44 44 LEU HD11 H 1 0.856 0.003 . . . . . . A 44 LEU QD . 26063 1 324 . 1 1 44 44 LEU HD12 H 1 0.856 0.003 . . . . . . A 44 LEU QD . 26063 1 325 . 1 1 44 44 LEU HD13 H 1 0.856 0.003 . . . . . . A 44 LEU QD . 26063 1 326 . 1 1 44 44 LEU HD21 H 1 0.856 0.003 . . . . . . A 44 LEU QD . 26063 1 327 . 1 1 44 44 LEU HD22 H 1 0.856 0.003 . . . . . . A 44 LEU QD . 26063 1 328 . 1 1 44 44 LEU HD23 H 1 0.856 0.003 . . . . . . A 44 LEU QD . 26063 1 329 . 1 1 44 44 LEU N N 15 114.351 26.539 . . . . . . A 44 LEU N . 26063 1 330 . 1 1 45 45 ASP H H 1 8.269 0.003 . . . . . . A 45 ASP H . 26063 1 331 . 1 1 45 45 ASP HA H 1 4.457 0.004 . . . . . . A 45 ASP HA . 26063 1 332 . 1 1 45 45 ASP HB2 H 1 2.802 0.003 . . . . . . A 45 ASP HB2 . 26063 1 333 . 1 1 45 45 ASP HB3 H 1 2.695 0.002 . . . . . . A 45 ASP HB3 . 26063 1 334 . 1 1 45 45 ASP N N 15 117.467 0.013 . . . . . . A 45 ASP N . 26063 1 335 . 1 1 46 46 SER H H 1 7.784 0.002 . . . . . . A 46 SER H . 26063 1 336 . 1 1 46 46 SER HB2 H 1 4.458 0.001 . . . . . . A 46 SER HB2 . 26063 1 337 . 1 1 46 46 SER HB3 H 1 4.030 0.000 . . . . . . A 46 SER HB3 . 26063 1 338 . 1 1 46 46 SER N N 15 113.300 0.007 . . . . . . A 46 SER N . 26063 1 339 . 1 1 47 47 VAL H H 1 7.708 0.004 . . . . . . A 47 VAL H . 26063 1 340 . 1 1 47 47 VAL HA H 1 4.303 0.002 . . . . . . A 47 VAL HA . 26063 1 341 . 1 1 47 47 VAL HB H 1 2.212 0.000 . . . . . . A 47 VAL HB . 26063 1 342 . 1 1 47 47 VAL HG11 H 1 0.984 0.000 . . . . . . A 47 VAL QG . 26063 1 343 . 1 1 47 47 VAL HG12 H 1 0.984 0.000 . . . . . . A 47 VAL QG . 26063 1 344 . 1 1 47 47 VAL HG13 H 1 0.984 0.000 . . . . . . A 47 VAL QG . 26063 1 345 . 1 1 47 47 VAL HG21 H 1 0.984 0.000 . . . . . . A 47 VAL QG . 26063 1 346 . 1 1 47 47 VAL HG22 H 1 0.984 0.000 . . . . . . A 47 VAL QG . 26063 1 347 . 1 1 47 47 VAL HG23 H 1 0.984 0.000 . . . . . . A 47 VAL QG . 26063 1 348 . 1 1 47 47 VAL N N 15 117.960 0.006 . . . . . . A 47 VAL N . 26063 1 349 . 1 1 48 48 LEU H H 1 7.584 0.057 . . . . . . A 48 LEU H . 26063 1 350 . 1 1 48 48 LEU HA H 1 4.221 0.000 . . . . . . A 48 LEU HA . 26063 1 351 . 1 1 48 48 LEU HB2 H 1 1.707 0.000 . . . . . . A 48 LEU HB2 . 26063 1 352 . 1 1 48 48 LEU HB3 H 1 1.581 0.000 . . . . . . A 48 LEU HB3 . 26063 1 353 . 1 1 48 48 LEU HG H 1 1.436 0.000 . . . . . . A 48 LEU HG . 26063 1 354 . 1 1 48 48 LEU HD11 H 1 0.891 0.000 . . . . . . A 48 LEU HD1 . 26063 1 355 . 1 1 48 48 LEU HD12 H 1 0.891 0.000 . . . . . . A 48 LEU HD1 . 26063 1 356 . 1 1 48 48 LEU HD13 H 1 0.891 0.000 . . . . . . A 48 LEU HD1 . 26063 1 357 . 1 1 48 48 LEU HD21 H 1 0.976 0.005 . . . . . . A 48 LEU HD2 . 26063 1 358 . 1 1 48 48 LEU HD22 H 1 0.976 0.005 . . . . . . A 48 LEU HD2 . 26063 1 359 . 1 1 48 48 LEU HD23 H 1 0.976 0.005 . . . . . . A 48 LEU HD2 . 26063 1 360 . 1 1 48 48 LEU N N 15 106.843 0.011 . . . . . . A 48 LEU N . 26063 1 stop_ save_