data_30372 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30372 _Entry.Title ; NMR Solution structure of U-SLPTX15-Sm2a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-11-09 _Entry.Accession_date 2017-11-21 _Entry.Last_release_date 2017-11-21 _Entry.Original_release_date 2017-11-21 _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 . _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 P. Harvey P. J. . . 30372 2 D. Craik D. J. . . 30372 3 T. Durek T. . . . 30372 4 T. Dash T. J. . . 30372 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30372 'scorpion toxin CSab fold' . 30372 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30372 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 115 30372 '15N chemical shifts' 43 30372 '1H chemical shifts' 346 30372 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-11-06 . original BMRB . 30372 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6BL9 'BMRB Entry Tracking System' 30372 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30372 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The origin of defense: centipede toxin structure reveals a pre-eukaryotic origin of the CSab defensin superfamily ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 T. Dash T. J. . . 30372 1 2 T. Shafee T. . . . 30372 1 3 P. Harvey P. J. . . 30372 1 4 D. Julius D. . . . 30372 1 5 I. Vetter I. . . . 30372 1 6 S. Peigneur S. . . . 30372 1 7 J. Tytgat J. . . . 30372 1 8 M. Anderson M. . . . 30372 1 9 D. Craik D. J. . . 30372 1 10 T. Durek T. . . . 30372 1 11 E. Undheim E. B. . . 30372 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30372 _Assembly.ID 1 _Assembly.Name 'Sm2a toxin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30372 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30372 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EETEEPIRHAKKNPSEGECK KACADAFANGDQSKIAKAEN FKDYYCNCHIIIH ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6007.699 _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 . GLU . 30372 1 2 . GLU . 30372 1 3 . THR . 30372 1 4 . GLU . 30372 1 5 . GLU . 30372 1 6 . PRO . 30372 1 7 . ILE . 30372 1 8 . ARG . 30372 1 9 . HIS . 30372 1 10 . ALA . 30372 1 11 . LYS . 30372 1 12 . LYS . 30372 1 13 . ASN . 30372 1 14 . PRO . 30372 1 15 . SER . 30372 1 16 . GLU . 30372 1 17 . GLY . 30372 1 18 . GLU . 30372 1 19 . CYS . 30372 1 20 . LYS . 30372 1 21 . LYS . 30372 1 22 . ALA . 30372 1 23 . CYS . 30372 1 24 . ALA . 30372 1 25 . ASP . 30372 1 26 . ALA . 30372 1 27 . PHE . 30372 1 28 . ALA . 30372 1 29 . ASN . 30372 1 30 . GLY . 30372 1 31 . ASP . 30372 1 32 . GLN . 30372 1 33 . SER . 30372 1 34 . LYS . 30372 1 35 . ILE . 30372 1 36 . ALA . 30372 1 37 . LYS . 30372 1 38 . ALA . 30372 1 39 . GLU . 30372 1 40 . ASN . 30372 1 41 . PHE . 30372 1 42 . LYS . 30372 1 43 . ASP . 30372 1 44 . TYR . 30372 1 45 . TYR . 30372 1 46 . CYS . 30372 1 47 . ASN . 30372 1 48 . CYS . 30372 1 49 . HIS . 30372 1 50 . ILE . 30372 1 51 . ILE . 30372 1 52 . ILE . 30372 1 53 . HIS . 30372 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 . GLU 1 1 30372 1 . GLU 2 2 30372 1 . THR 3 3 30372 1 . GLU 4 4 30372 1 . GLU 5 5 30372 1 . PRO 6 6 30372 1 . ILE 7 7 30372 1 . ARG 8 8 30372 1 . HIS 9 9 30372 1 . ALA 10 10 30372 1 . LYS 11 11 30372 1 . LYS 12 12 30372 1 . ASN 13 13 30372 1 . PRO 14 14 30372 1 . SER 15 15 30372 1 . GLU 16 16 30372 1 . GLY 17 17 30372 1 . GLU 18 18 30372 1 . CYS 19 19 30372 1 . LYS 20 20 30372 1 . LYS 21 21 30372 1 . ALA 22 22 30372 1 . CYS 23 23 30372 1 . ALA 24 24 30372 1 . ASP 25 25 30372 1 . ALA 26 26 30372 1 . PHE 27 27 30372 1 . ALA 28 28 30372 1 . ASN 29 29 30372 1 . GLY 30 30 30372 1 . ASP 31 31 30372 1 . GLN 32 32 30372 1 . SER 33 33 30372 1 . LYS 34 34 30372 1 . ILE 35 35 30372 1 . ALA 36 36 30372 1 . LYS 37 37 30372 1 . ALA 38 38 30372 1 . GLU 39 39 30372 1 . ASN 40 40 30372 1 . PHE 41 41 30372 1 . LYS 42 42 30372 1 . ASP 43 43 30372 1 . TYR 44 44 30372 1 . TYR 45 45 30372 1 . CYS 46 46 30372 1 . ASN 47 47 30372 1 . CYS 48 48 30372 1 . HIS 49 49 30372 1 . ILE 50 50 30372 1 . ILE 51 51 30372 1 . ILE 52 52 30372 1 . HIS 53 53 30372 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 30372 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 30372 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 30372 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30372 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30372 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM NA peptide, 90% H2O/10% D2O' _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 peptide 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 30372 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30372 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM NA peptide, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 peptide 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 30372 2 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 30372 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'no salt added' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.0 . pH 30372 1 pressure 1 . atm 30372 1 temperature 298 . K 30372 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30372 _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' . . 30372 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30372 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30372 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30372 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30372 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30372 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30372 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30372 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30372 _Software.ID 4 _Software.Type . _Software.Name MOLPROBITY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Richardson . . 30372 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30372 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30372 _Software.ID 5 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30372 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30372 5 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 30372 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30372 _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 NMR_spectrometer_1 Bruker Avance . 600 . . . 30372 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 30372 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30372 1 2 '2D 1H-1H ECOSY' no . . . . . . . . . . 2 $sample_2 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30372 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30372 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30372 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30372 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30372 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30372 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 30372 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30372 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30372 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30372 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 30372 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30372 1 2 '2D 1H-1H ECOSY' . . . 30372 1 3 '2D 1H-13C HSQC aliphatic' . . . 30372 1 4 '2D 1H-15N HSQC' . . . 30372 1 5 '2D 1H-1H NOESY' . . . 30372 1 6 '2D 1H-1H NOESY' . . . 30372 1 7 '2D 1H-1H TOCSY' . . . 30372 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 GLU HA H 1 4.065 0.003 . 1 . . . . A 1 GLU HA . 30372 1 2 . 1 1 1 1 GLU HB2 H 1 2.047 0.001 . 2 . . . . A 1 GLU HB2 . 30372 1 3 . 1 1 1 1 GLU HB3 H 1 2.050 0.003 . 2 . . . . A 1 GLU HB3 . 30372 1 4 . 1 1 1 1 GLU HG2 H 1 2.408 0.007 . 2 . . . . A 1 GLU HG2 . 30372 1 5 . 1 1 1 1 GLU HG3 H 1 2.282 0.006 . 2 . . . . A 1 GLU HG3 . 30372 1 6 . 1 1 1 1 GLU CA C 13 55.694 0.000 . 1 . . . . A 1 GLU CA . 30372 1 7 . 1 1 1 1 GLU CB C 13 30.462 0.000 . 1 . . . . A 1 GLU CB . 30372 1 8 . 1 1 1 1 GLU CG C 13 35.813 0.004 . 1 . . . . A 1 GLU CG . 30372 1 9 . 1 1 2 2 GLU H H 1 8.868 0.001 . 1 . . . . A 2 GLU H . 30372 1 10 . 1 1 2 2 GLU HA H 1 5.520 0.002 . 1 . . . . A 2 GLU HA . 30372 1 11 . 1 1 2 2 GLU HB2 H 1 1.944 0.003 . 2 . . . . A 2 GLU HB2 . 30372 1 12 . 1 1 2 2 GLU HB3 H 1 1.787 0.003 . 2 . . . . A 2 GLU HB3 . 30372 1 13 . 1 1 2 2 GLU HG2 H 1 2.102 0.007 . 2 . . . . A 2 GLU HG2 . 30372 1 14 . 1 1 2 2 GLU HG3 H 1 2.029 0.003 . 2 . . . . A 2 GLU HG3 . 30372 1 15 . 1 1 2 2 GLU CB C 13 33.473 0.000 . 1 . . . . A 2 GLU CB . 30372 1 16 . 1 1 2 2 GLU CG C 13 35.763 0.000 . 1 . . . . A 2 GLU CG . 30372 1 17 . 1 1 2 2 GLU N N 15 122.721 0.000 . 1 . . . . A 2 GLU N . 30372 1 18 . 1 1 3 3 THR H H 1 8.800 0.001 . 1 . . . . A 3 THR H . 30372 1 19 . 1 1 3 3 THR HA H 1 4.596 0.003 . 1 . . . . A 3 THR HA . 30372 1 20 . 1 1 3 3 THR HB H 1 3.941 0.004 . 1 . . . . A 3 THR HB . 30372 1 21 . 1 1 3 3 THR HG21 H 1 1.026 0.001 . 1 . . . . A 3 THR HG21 . 30372 1 22 . 1 1 3 3 THR HG22 H 1 1.026 0.001 . 1 . . . . A 3 THR HG22 . 30372 1 23 . 1 1 3 3 THR HG23 H 1 1.026 0.001 . 1 . . . . A 3 THR HG23 . 30372 1 24 . 1 1 3 3 THR CA C 13 60.089 0.000 . 1 . . . . A 3 THR CA . 30372 1 25 . 1 1 3 3 THR CB C 13 70.670 0.014 . 1 . . . . A 3 THR CB . 30372 1 26 . 1 1 3 3 THR CG2 C 13 20.842 0.000 . 1 . . . . A 3 THR CG2 . 30372 1 27 . 1 1 3 3 THR N N 15 116.169 0.000 . 1 . . . . A 3 THR N . 30372 1 28 . 1 1 4 4 GLU H H 1 8.039 0.002 . 1 . . . . A 4 GLU H . 30372 1 29 . 1 1 4 4 GLU HA H 1 5.325 0.002 . 1 . . . . A 4 GLU HA . 30372 1 30 . 1 1 4 4 GLU HB2 H 1 1.726 0.001 . 2 . . . . A 4 GLU HB2 . 30372 1 31 . 1 1 4 4 GLU HB3 H 1 1.506 0.002 . 2 . . . . A 4 GLU HB3 . 30372 1 32 . 1 1 4 4 GLU HG2 H 1 1.226 0.000 . 2 . . . . A 4 GLU HG2 . 30372 1 33 . 1 1 4 4 GLU HG3 H 1 1.226 0.000 . 2 . . . . A 4 GLU HG3 . 30372 1 34 . 1 1 4 4 GLU CA C 13 54.299 0.000 . 1 . . . . A 4 GLU CA . 30372 1 35 . 1 1 4 4 GLU N N 15 122.878 0.000 . 1 . . . . A 4 GLU N . 30372 1 36 . 1 1 5 5 GLU H H 1 8.286 0.003 . 1 . . . . A 5 GLU H . 30372 1 37 . 1 1 5 5 GLU HA H 1 4.830 0.006 . 1 . . . . A 5 GLU HA . 30372 1 38 . 1 1 5 5 GLU HB2 H 1 1.586 0.000 . 2 . . . . A 5 GLU HB2 . 30372 1 39 . 1 1 5 5 GLU HB3 H 1 1.032 0.004 . 2 . . . . A 5 GLU HB3 . 30372 1 40 . 1 1 5 5 GLU HG2 H 1 1.828 0.006 . 2 . . . . A 5 GLU HG2 . 30372 1 41 . 1 1 5 5 GLU HG3 H 1 1.720 0.000 . 2 . . . . A 5 GLU HG3 . 30372 1 42 . 1 1 5 5 GLU N N 15 122.628 0.000 . 1 . . . . A 5 GLU N . 30372 1 43 . 1 1 6 6 PRO HA H 1 5.908 0.003 . 1 . . . . A 6 PRO HA . 30372 1 44 . 1 1 6 6 PRO HB2 H 1 2.336 0.002 . 2 . . . . A 6 PRO HB2 . 30372 1 45 . 1 1 6 6 PRO HB3 H 1 2.147 0.007 . 2 . . . . A 6 PRO HB3 . 30372 1 46 . 1 1 6 6 PRO HG2 H 1 2.26 0.000 . 2 . . . . A 6 PRO HG2 . 30372 1 47 . 1 1 6 6 PRO HG3 H 1 2.26 0.000 . 2 . . . . A 6 PRO HG3 . 30372 1 48 . 1 1 6 6 PRO HD2 H 1 3.919 0.003 . 2 . . . . A 6 PRO HD2 . 30372 1 49 . 1 1 6 6 PRO HD3 H 1 3.732 0.004 . 2 . . . . A 6 PRO HD3 . 30372 1 50 . 1 1 6 6 PRO CA C 13 61.566 0.000 . 1 . . . . A 6 PRO CA . 30372 1 51 . 1 1 6 6 PRO CB C 13 33.558 0.046 . 1 . . . . A 6 PRO CB . 30372 1 52 . 1 1 6 6 PRO CG C 13 29.600 0.000 . 1 . . . . A 6 PRO CG . 30372 1 53 . 1 1 6 6 PRO CD C 13 50.402 0.014 . 1 . . . . A 6 PRO CD . 30372 1 54 . 1 1 7 7 ILE H H 1 9.384 0.002 . 1 . . . . A 7 ILE H . 30372 1 55 . 1 1 7 7 ILE HA H 1 4.883 0.003 . 1 . . . . A 7 ILE HA . 30372 1 56 . 1 1 7 7 ILE HB H 1 1.998 0.001 . 1 . . . . A 7 ILE HB . 30372 1 57 . 1 1 7 7 ILE HG12 H 1 1.549 0.003 . 1 . . . . A 7 ILE HG12 . 30372 1 58 . 1 1 7 7 ILE HG13 H 1 1.212 0.002 . 1 . . . . A 7 ILE HG13 . 30372 1 59 . 1 1 7 7 ILE HG21 H 1 0.956 0.004 . 1 . . . . A 7 ILE HG21 . 30372 1 60 . 1 1 7 7 ILE HG22 H 1 0.956 0.004 . 1 . . . . A 7 ILE HG22 . 30372 1 61 . 1 1 7 7 ILE HG23 H 1 0.956 0.004 . 1 . . . . A 7 ILE HG23 . 30372 1 62 . 1 1 7 7 ILE HD11 H 1 0.823 0.001 . 1 . . . . A 7 ILE HD11 . 30372 1 63 . 1 1 7 7 ILE HD12 H 1 0.823 0.001 . 1 . . . . A 7 ILE HD12 . 30372 1 64 . 1 1 7 7 ILE HD13 H 1 0.823 0.001 . 1 . . . . A 7 ILE HD13 . 30372 1 65 . 1 1 7 7 ILE CA C 13 58.851 0.000 . 1 . . . . A 7 ILE CA . 30372 1 66 . 1 1 7 7 ILE CB C 13 42.804 0.023 . 1 . . . . A 7 ILE CB . 30372 1 67 . 1 1 7 7 ILE CG1 C 13 27.594 0.007 . 1 . . . . A 7 ILE CG1 . 30372 1 68 . 1 1 7 7 ILE CG2 C 13 14.384 0.000 . 1 . . . . A 7 ILE CG2 . 30372 1 69 . 1 1 7 7 ILE CD1 C 13 19.395 0.000 . 1 . . . . A 7 ILE CD1 . 30372 1 70 . 1 1 8 8 ARG H H 1 8.227 0.001 . 1 . . . . A 8 ARG H . 30372 1 71 . 1 1 8 8 ARG HA H 1 4.081 0.003 . 1 . . . . A 8 ARG HA . 30372 1 72 . 1 1 8 8 ARG HB2 H 1 1.541 0.001 . 2 . . . . A 8 ARG HB2 . 30372 1 73 . 1 1 8 8 ARG HB3 H 1 1.390 0.001 . 2 . . . . A 8 ARG HB3 . 30372 1 74 . 1 1 8 8 ARG HG2 H 1 1.300 0.000 . 2 . . . . A 8 ARG HG2 . 30372 1 75 . 1 1 8 8 ARG HG3 H 1 1.300 0.000 . 2 . . . . A 8 ARG HG3 . 30372 1 76 . 1 1 8 8 ARG HD2 H 1 2.916 0.000 . 2 . . . . A 8 ARG HD2 . 30372 1 77 . 1 1 8 8 ARG HD3 H 1 2.916 0.000 . 2 . . . . A 8 ARG HD3 . 30372 1 78 . 1 1 8 8 ARG HE H 1 7.036 0.001 . 1 . . . . A 8 ARG HE . 30372 1 79 . 1 1 8 8 ARG CA C 13 55.469 0.000 . 1 . . . . A 8 ARG CA . 30372 1 80 . 1 1 8 8 ARG CB C 13 30.794 0.006 . 1 . . . . A 8 ARG CB . 30372 1 81 . 1 1 8 8 ARG CD C 13 42.880 0.000 . 1 . . . . A 8 ARG CD . 30372 1 82 . 1 1 8 8 ARG N N 15 126.762 0.000 . 1 . . . . A 8 ARG N . 30372 1 83 . 1 1 9 9 HIS H H 1 9.162 0.003 . 1 . . . . A 9 HIS H . 30372 1 84 . 1 1 9 9 HIS HA H 1 4.304 0.002 . 1 . . . . A 9 HIS HA . 30372 1 85 . 1 1 9 9 HIS HB2 H 1 2.988 0.007 . 2 . . . . A 9 HIS HB2 . 30372 1 86 . 1 1 9 9 HIS HB3 H 1 2.503 0.002 . 2 . . . . A 9 HIS HB3 . 30372 1 87 . 1 1 9 9 HIS HD2 H 1 6.657 0.003 . 1 . . . . A 9 HIS HD2 . 30372 1 88 . 1 1 9 9 HIS HE1 H 1 7.586 0.002 . 1 . . . . A 9 HIS HE1 . 30372 1 89 . 1 1 9 9 HIS CB C 13 35.186 0.032 . 1 . . . . A 9 HIS CB . 30372 1 90 . 1 1 9 9 HIS CD2 C 13 116.659 0.000 . 1 . . . . A 9 HIS CD2 . 30372 1 91 . 1 1 9 9 HIS CE1 C 13 136.934 0.000 . 1 . . . . A 9 HIS CE1 . 30372 1 92 . 1 1 9 9 HIS N N 15 129.165 0.000 . 1 . . . . A 9 HIS N . 30372 1 93 . 1 1 10 10 ALA H H 1 7.561 0.002 . 1 . . . . A 10 ALA H . 30372 1 94 . 1 1 10 10 ALA HA H 1 4.024 0.002 . 1 . . . . A 10 ALA HA . 30372 1 95 . 1 1 10 10 ALA HB1 H 1 1.273 0.001 . 1 . . . . A 10 ALA HB1 . 30372 1 96 . 1 1 10 10 ALA HB2 H 1 1.273 0.001 . 1 . . . . A 10 ALA HB2 . 30372 1 97 . 1 1 10 10 ALA HB3 H 1 1.273 0.001 . 1 . . . . A 10 ALA HB3 . 30372 1 98 . 1 1 10 10 ALA CA C 13 53.974 0.000 . 1 . . . . A 10 ALA CA . 30372 1 99 . 1 1 10 10 ALA CB C 13 19.350 0.001 . 1 . . . . A 10 ALA CB . 30372 1 100 . 1 1 10 10 ALA N N 15 126.502 0.000 . 1 . . . . A 10 ALA N . 30372 1 101 . 1 1 11 11 LYS H H 1 11.246 0.003 . 1 . . . . A 11 LYS H . 30372 1 102 . 1 1 11 11 LYS HA H 1 4.339 0.004 . 1 . . . . A 11 LYS HA . 30372 1 103 . 1 1 11 11 LYS HB2 H 1 1.668 0.000 . 2 . . . . A 11 LYS HB2 . 30372 1 104 . 1 1 11 11 LYS HB3 H 1 1.585 0.000 . 2 . . . . A 11 LYS HB3 . 30372 1 105 . 1 1 11 11 LYS HG2 H 1 1.375 0.000 . 2 . . . . A 11 LYS HG2 . 30372 1 106 . 1 1 11 11 LYS HG3 H 1 1.375 0.000 . 2 . . . . A 11 LYS HG3 . 30372 1 107 . 1 1 11 11 LYS HD2 H 1 2.917 0.000 . 2 . . . . A 11 LYS HD2 . 30372 1 108 . 1 1 11 11 LYS HD3 H 1 2.917 0.000 . 2 . . . . A 11 LYS HD3 . 30372 1 109 . 1 1 11 11 LYS N N 15 121.421 0.000 . 1 . . . . A 11 LYS N . 30372 1 110 . 1 1 12 12 LYS H H 1 7.938 0.001 . 1 . . . . A 12 LYS H . 30372 1 111 . 1 1 12 12 LYS HA H 1 2.135 0.003 . 1 . . . . A 12 LYS HA . 30372 1 112 . 1 1 12 12 LYS HB2 H 1 1.268 0.000 . 2 . . . . A 12 LYS HB2 . 30372 1 113 . 1 1 12 12 LYS HB3 H 1 1.268 0.000 . 2 . . . . A 12 LYS HB3 . 30372 1 114 . 1 1 12 12 LYS HG2 H 1 0.947 0.002 . 2 . . . . A 12 LYS HG2 . 30372 1 115 . 1 1 12 12 LYS HG3 H 1 0.515 0.002 . 2 . . . . A 12 LYS HG3 . 30372 1 116 . 1 1 12 12 LYS HD2 H 1 1.567 0.000 . 2 . . . . A 12 LYS HD2 . 30372 1 117 . 1 1 12 12 LYS HD3 H 1 1.501 0.000 . 2 . . . . A 12 LYS HD3 . 30372 1 118 . 1 1 12 12 LYS HE2 H 1 2.888 0.000 . 2 . . . . A 12 LYS HE2 . 30372 1 119 . 1 1 12 12 LYS HE3 H 1 2.888 0.000 . 2 . . . . A 12 LYS HE3 . 30372 1 120 . 1 1 12 12 LYS CA C 13 58.963 0.000 . 1 . . . . A 12 LYS CA . 30372 1 121 . 1 1 12 12 LYS CG C 13 24.618 0.005 . 1 . . . . A 12 LYS CG . 30372 1 122 . 1 1 12 12 LYS N N 15 120.147 0.000 . 1 . . . . A 12 LYS N . 30372 1 123 . 1 1 13 13 ASN H H 1 8.120 0.001 . 1 . . . . A 13 ASN H . 30372 1 124 . 1 1 13 13 ASN HA H 1 5.292 0.002 . 1 . . . . A 13 ASN HA . 30372 1 125 . 1 1 13 13 ASN HB2 H 1 2.563 0.003 . 2 . . . . A 13 ASN HB2 . 30372 1 126 . 1 1 13 13 ASN HB3 H 1 2.314 0.004 . 2 . . . . A 13 ASN HB3 . 30372 1 127 . 1 1 13 13 ASN HD21 H 1 7.654 0.004 . 2 . . . . A 13 ASN HD21 . 30372 1 128 . 1 1 13 13 ASN HD22 H 1 6.849 0.004 . 2 . . . . A 13 ASN HD22 . 30372 1 129 . 1 1 13 13 ASN CA C 13 50.431 0.000 . 1 . . . . A 13 ASN CA . 30372 1 130 . 1 1 13 13 ASN CB C 13 39.856 0.032 . 1 . . . . A 13 ASN CB . 30372 1 131 . 1 1 13 13 ASN N N 15 112.389 0.000 . 1 . . . . A 13 ASN N . 30372 1 132 . 1 1 13 13 ASN ND2 N 15 111.941 0.030 . 1 . . . . A 13 ASN ND2 . 30372 1 133 . 1 1 14 14 PRO HA H 1 4.112 0.002 . 1 . . . . A 14 PRO HA . 30372 1 134 . 1 1 14 14 PRO HB2 H 1 1.542 0.002 . 2 . . . . A 14 PRO HB2 . 30372 1 135 . 1 1 14 14 PRO HB3 H 1 0.567 0.000 . 2 . . . . A 14 PRO HB3 . 30372 1 136 . 1 1 14 14 PRO HG2 H 1 1.368 0.008 . 2 . . . . A 14 PRO HG2 . 30372 1 137 . 1 1 14 14 PRO HG3 H 1 1.151 0.001 . 2 . . . . A 14 PRO HG3 . 30372 1 138 . 1 1 14 14 PRO HD2 H 1 3.232 0.003 . 2 . . . . A 14 PRO HD2 . 30372 1 139 . 1 1 14 14 PRO HD3 H 1 3.012 0.002 . 2 . . . . A 14 PRO HD3 . 30372 1 140 . 1 1 14 14 PRO CA C 13 61.628 0.000 . 1 . . . . A 14 PRO CA . 30372 1 141 . 1 1 14 14 PRO CD C 13 49.991 0.000 . 1 . . . . A 14 PRO CD . 30372 1 142 . 1 1 15 15 SER H H 1 9.116 0.006 . 1 . . . . A 15 SER H . 30372 1 143 . 1 1 15 15 SER HA H 1 4.349 0.001 . 1 . . . . A 15 SER HA . 30372 1 144 . 1 1 15 15 SER HB2 H 1 4.345 0.000 . 2 . . . . A 15 SER HB2 . 30372 1 145 . 1 1 15 15 SER HB3 H 1 3.981 0.004 . 2 . . . . A 15 SER HB3 . 30372 1 146 . 1 1 15 15 SER CB C 13 65.661 0.004 . 1 . . . . A 15 SER CB . 30372 1 147 . 1 1 16 16 GLU H H 1 9.102 0.002 . 1 . . . . A 16 GLU H . 30372 1 148 . 1 1 16 16 GLU HA H 1 3.865 0.002 . 1 . . . . A 16 GLU HA . 30372 1 149 . 1 1 16 16 GLU HB2 H 1 2.136 0.002 . 2 . . . . A 16 GLU HB2 . 30372 1 150 . 1 1 16 16 GLU HB3 H 1 2.138 0.002 . 2 . . . . A 16 GLU HB3 . 30372 1 151 . 1 1 16 16 GLU HG2 H 1 2.603 0.001 . 2 . . . . A 16 GLU HG2 . 30372 1 152 . 1 1 16 16 GLU HG3 H 1 2.363 0.002 . 2 . . . . A 16 GLU HG3 . 30372 1 153 . 1 1 16 16 GLU CA C 13 60.714 0.000 . 1 . . . . A 16 GLU CA . 30372 1 154 . 1 1 16 16 GLU CB C 13 29.081 0.044 . 1 . . . . A 16 GLU CB . 30372 1 155 . 1 1 16 16 GLU CG C 13 36.413 0.010 . 1 . . . . A 16 GLU CG . 30372 1 156 . 1 1 17 17 GLY H H 1 8.734 0.001 . 1 . . . . A 17 GLY H . 30372 1 157 . 1 1 17 17 GLY HA2 H 1 3.888 0.003 . 2 . . . . A 17 GLY HA2 . 30372 1 158 . 1 1 17 17 GLY HA3 H 1 3.770 0.002 . 2 . . . . A 17 GLY HA3 . 30372 1 159 . 1 1 17 17 GLY CA C 13 46.784 0.014 . 1 . . . . A 17 GLY CA . 30372 1 160 . 1 1 17 17 GLY N N 15 107.087 0.000 . 1 . . . . A 17 GLY N . 30372 1 161 . 1 1 18 18 GLU H H 1 7.994 0.002 . 1 . . . . A 18 GLU H . 30372 1 162 . 1 1 18 18 GLU HA H 1 4.034 0.002 . 1 . . . . A 18 GLU HA . 30372 1 163 . 1 1 18 18 GLU HB2 H 1 1.670 0.000 . 2 . . . . A 18 GLU HB2 . 30372 1 164 . 1 1 18 18 GLU HB3 H 1 1.670 0.000 . 2 . . . . A 18 GLU HB3 . 30372 1 165 . 1 1 18 18 GLU CA C 13 59.218 0.000 . 1 . . . . A 18 GLU CA . 30372 1 166 . 1 1 18 18 GLU N N 15 123.875 0.000 . 1 . . . . A 18 GLU N . 30372 1 167 . 1 1 19 19 CYS H H 1 9.053 0.002 . 1 . . . . A 19 CYS H . 30372 1 168 . 1 1 19 19 CYS HA H 1 4.744 0.001 . 1 . . . . A 19 CYS HA . 30372 1 169 . 1 1 19 19 CYS HB2 H 1 2.749 0.003 . 2 . . . . A 19 CYS HB2 . 30372 1 170 . 1 1 19 19 CYS HB3 H 1 2.916 0.006 . 2 . . . . A 19 CYS HB3 . 30372 1 171 . 1 1 19 19 CYS CB C 13 35.226 0.009 . 1 . . . . A 19 CYS CB . 30372 1 172 . 1 1 19 19 CYS N N 15 118.981 0.000 . 1 . . . . A 19 CYS N . 30372 1 173 . 1 1 20 20 LYS H H 1 9.191 0.002 . 1 . . . . A 20 LYS H . 30372 1 174 . 1 1 20 20 LYS HA H 1 3.528 0.002 . 1 . . . . A 20 LYS HA . 30372 1 175 . 1 1 20 20 LYS HB2 H 1 1.988 0.002 . 2 . . . . A 20 LYS HB2 . 30372 1 176 . 1 1 20 20 LYS HB3 H 1 1.872 0.002 . 2 . . . . A 20 LYS HB3 . 30372 1 177 . 1 1 20 20 LYS HG2 H 1 1.431 0.001 . 2 . . . . A 20 LYS HG2 . 30372 1 178 . 1 1 20 20 LYS HG3 H 1 1.382 0.001 . 2 . . . . A 20 LYS HG3 . 30372 1 179 . 1 1 20 20 LYS HD2 H 1 1.774 0.000 . 2 . . . . A 20 LYS HD2 . 30372 1 180 . 1 1 20 20 LYS HD3 H 1 1.713 0.000 . 2 . . . . A 20 LYS HD3 . 30372 1 181 . 1 1 20 20 LYS HE2 H 1 3.025 0.002 . 2 . . . . A 20 LYS HE2 . 30372 1 182 . 1 1 20 20 LYS HE3 H 1 2.907 0.004 . 2 . . . . A 20 LYS HE3 . 30372 1 183 . 1 1 20 20 LYS CA C 13 61.640 0.000 . 1 . . . . A 20 LYS CA . 30372 1 184 . 1 1 20 20 LYS CB C 13 31.735 0.000 . 1 . . . . A 20 LYS CB . 30372 1 185 . 1 1 20 20 LYS CG C 13 26.107 0.000 . 1 . . . . A 20 LYS CG . 30372 1 186 . 1 1 20 20 LYS N N 15 124.547 0.000 . 1 . . . . A 20 LYS N . 30372 1 187 . 1 1 21 21 LYS H H 1 7.507 0.003 . 1 . . . . A 21 LYS H . 30372 1 188 . 1 1 21 21 LYS HA H 1 3.882 0.002 . 1 . . . . A 21 LYS HA . 30372 1 189 . 1 1 21 21 LYS HB2 H 1 1.888 0.000 . 2 . . . . A 21 LYS HB2 . 30372 1 190 . 1 1 21 21 LYS HB3 H 1 1.888 0.000 . 2 . . . . A 21 LYS HB3 . 30372 1 191 . 1 1 21 21 LYS HG2 H 1 1.418 0.000 . 2 . . . . A 21 LYS HG2 . 30372 1 192 . 1 1 21 21 LYS HG3 H 1 1.418 0.000 . 2 . . . . A 21 LYS HG3 . 30372 1 193 . 1 1 21 21 LYS HD2 H 1 1.734 0.000 . 2 . . . . A 21 LYS HD2 . 30372 1 194 . 1 1 21 21 LYS HD3 H 1 1.618 0.000 . 2 . . . . A 21 LYS HD3 . 30372 1 195 . 1 1 21 21 LYS HE2 H 1 3.045 0.000 . 2 . . . . A 21 LYS HE2 . 30372 1 196 . 1 1 21 21 LYS HE3 H 1 2.990 0.000 . 2 . . . . A 21 LYS HE3 . 30372 1 197 . 1 1 21 21 LYS CA C 13 59.522 0.000 . 1 . . . . A 21 LYS CA . 30372 1 198 . 1 1 21 21 LYS CB C 13 32.597 0.000 . 1 . . . . A 21 LYS CB . 30372 1 199 . 1 1 21 21 LYS CG C 13 24.928 0.000 . 1 . . . . A 21 LYS CG . 30372 1 200 . 1 1 21 21 LYS CD C 13 28.440 0.004 . 1 . . . . A 21 LYS CD . 30372 1 201 . 1 1 21 21 LYS N N 15 118.642 0.000 . 1 . . . . A 21 LYS N . 30372 1 202 . 1 1 22 22 ALA H H 1 8.045 0.004 . 1 . . . . A 22 ALA H . 30372 1 203 . 1 1 22 22 ALA HA H 1 4.200 0.002 . 1 . . . . A 22 ALA HA . 30372 1 204 . 1 1 22 22 ALA HB1 H 1 1.685 0.001 . 1 . . . . A 22 ALA HB1 . 30372 1 205 . 1 1 22 22 ALA HB2 H 1 1.685 0.001 . 1 . . . . A 22 ALA HB2 . 30372 1 206 . 1 1 22 22 ALA HB3 H 1 1.685 0.001 . 1 . . . . A 22 ALA HB3 . 30372 1 207 . 1 1 22 22 ALA CA C 13 55.085 0.025 . 1 . . . . A 22 ALA CA . 30372 1 208 . 1 1 22 22 ALA CB C 13 18.509 0.017 . 1 . . . . A 22 ALA CB . 30372 1 209 . 1 1 22 22 ALA N N 15 120.988 0.000 . 1 . . . . A 22 ALA N . 30372 1 210 . 1 1 23 23 CYS H H 1 9.140 0.002 . 1 . . . . A 23 CYS H . 30372 1 211 . 1 1 23 23 CYS HA H 1 4.391 0.002 . 1 . . . . A 23 CYS HA . 30372 1 212 . 1 1 23 23 CYS HB2 H 1 3.330 0.002 . 2 . . . . A 23 CYS HB2 . 30372 1 213 . 1 1 23 23 CYS HB3 H 1 2.773 0.003 . 2 . . . . A 23 CYS HB3 . 30372 1 214 . 1 1 23 23 CYS CA C 13 58.041 0.000 . 1 . . . . A 23 CYS CA . 30372 1 215 . 1 1 23 23 CYS CB C 13 39.320 0.000 . 1 . . . . A 23 CYS CB . 30372 1 216 . 1 1 23 23 CYS N N 15 116.383 0.000 . 1 . . . . A 23 CYS N . 30372 1 217 . 1 1 24 24 ALA H H 1 8.517 0.002 . 1 . . . . A 24 ALA H . 30372 1 218 . 1 1 24 24 ALA HA H 1 3.833 0.003 . 1 . . . . A 24 ALA HA . 30372 1 219 . 1 1 24 24 ALA HB1 H 1 1.271 0.003 . 1 . . . . A 24 ALA HB1 . 30372 1 220 . 1 1 24 24 ALA HB2 H 1 1.271 0.003 . 1 . . . . A 24 ALA HB2 . 30372 1 221 . 1 1 24 24 ALA HB3 H 1 1.271 0.003 . 1 . . . . A 24 ALA HB3 . 30372 1 222 . 1 1 24 24 ALA CA C 13 54.872 0.024 . 1 . . . . A 24 ALA CA . 30372 1 223 . 1 1 24 24 ALA CB C 13 18.533 0.001 . 1 . . . . A 24 ALA CB . 30372 1 224 . 1 1 25 25 ASP H H 1 8.834 0.002 . 1 . . . . A 25 ASP H . 30372 1 225 . 1 1 25 25 ASP HA H 1 4.156 0.002 . 1 . . . . A 25 ASP HA . 30372 1 226 . 1 1 25 25 ASP HB2 H 1 2.633 0.009 . 2 . . . . A 25 ASP HB2 . 30372 1 227 . 1 1 25 25 ASP HB3 H 1 2.617 0.020 . 2 . . . . A 25 ASP HB3 . 30372 1 228 . 1 1 25 25 ASP CA C 13 57.210 0.000 . 1 . . . . A 25 ASP CA . 30372 1 229 . 1 1 25 25 ASP N N 15 122.069 0.000 . 1 . . . . A 25 ASP N . 30372 1 230 . 1 1 26 26 ALA H H 1 7.435 0.002 . 1 . . . . A 26 ALA H . 30372 1 231 . 1 1 26 26 ALA HA H 1 4.016 0.001 . 1 . . . . A 26 ALA HA . 30372 1 232 . 1 1 26 26 ALA HB1 H 1 0.725 0.002 . 1 . . . . A 26 ALA HB1 . 30372 1 233 . 1 1 26 26 ALA HB2 H 1 0.725 0.002 . 1 . . . . A 26 ALA HB2 . 30372 1 234 . 1 1 26 26 ALA HB3 H 1 0.725 0.002 . 1 . . . . A 26 ALA HB3 . 30372 1 235 . 1 1 26 26 ALA CA C 13 54.270 0.016 . 1 . . . . A 26 ALA CA . 30372 1 236 . 1 1 26 26 ALA CB C 13 18.783 0.000 . 1 . . . . A 26 ALA CB . 30372 1 237 . 1 1 26 26 ALA N N 15 119.864 0.000 . 1 . . . . A 26 ALA N . 30372 1 238 . 1 1 27 27 PHE H H 1 7.819 0.003 . 1 . . . . A 27 PHE H . 30372 1 239 . 1 1 27 27 PHE HA H 1 5.061 0.002 . 1 . . . . A 27 PHE HA . 30372 1 240 . 1 1 27 27 PHE HB2 H 1 3.408 0.004 . 2 . . . . A 27 PHE HB2 . 30372 1 241 . 1 1 27 27 PHE HB3 H 1 2.518 0.001 . 2 . . . . A 27 PHE HB3 . 30372 1 242 . 1 1 27 27 PHE HD1 H 1 7.315 0.001 . 1 . . . . A 27 PHE HD1 . 30372 1 243 . 1 1 27 27 PHE HD2 H 1 7.315 0.001 . 1 . . . . A 27 PHE HD2 . 30372 1 244 . 1 1 27 27 PHE HE1 H 1 7.271 0.003 . 1 . . . . A 27 PHE HE1 . 30372 1 245 . 1 1 27 27 PHE HE2 H 1 7.271 0.003 . 1 . . . . A 27 PHE HE2 . 30372 1 246 . 1 1 27 27 PHE CA C 13 57.885 0.000 . 1 . . . . A 27 PHE CA . 30372 1 247 . 1 1 27 27 PHE CB C 13 41.859 0.010 . 1 . . . . A 27 PHE CB . 30372 1 248 . 1 1 27 27 PHE N N 15 111.289 0.000 . 1 . . . . A 27 PHE N . 30372 1 249 . 1 1 28 28 ALA H H 1 8.197 0.002 . 1 . . . . A 28 ALA H . 30372 1 250 . 1 1 28 28 ALA HA H 1 4.950 0.005 . 1 . . . . A 28 ALA HA . 30372 1 251 . 1 1 28 28 ALA HB1 H 1 1.407 0.001 . 1 . . . . A 28 ALA HB1 . 30372 1 252 . 1 1 28 28 ALA HB2 H 1 1.407 0.001 . 1 . . . . A 28 ALA HB2 . 30372 1 253 . 1 1 28 28 ALA HB3 H 1 1.407 0.001 . 1 . . . . A 28 ALA HB3 . 30372 1 254 . 1 1 28 28 ALA CA C 13 51.022 0.020 . 1 . . . . A 28 ALA CA . 30372 1 255 . 1 1 28 28 ALA CB C 13 20.808 0.027 . 1 . . . . A 28 ALA CB . 30372 1 256 . 1 1 28 28 ALA N N 15 122.503 0.000 . 1 . . . . A 28 ALA N . 30372 1 257 . 1 1 29 29 ASN H H 1 9.400 0.002 . 1 . . . . A 29 ASN H . 30372 1 258 . 1 1 29 29 ASN HA H 1 4.479 0.002 . 1 . . . . A 29 ASN HA . 30372 1 259 . 1 1 29 29 ASN HB2 H 1 3.115 0.002 . 2 . . . . A 29 ASN HB2 . 30372 1 260 . 1 1 29 29 ASN HB3 H 1 2.682 0.006 . 2 . . . . A 29 ASN HB3 . 30372 1 261 . 1 1 29 29 ASN HD21 H 1 7.575 0.003 . 2 . . . . A 29 ASN HD21 . 30372 1 262 . 1 1 29 29 ASN HD22 H 1 6.866 0.000 . 2 . . . . A 29 ASN HD22 . 30372 1 263 . 1 1 29 29 ASN CA C 13 54.509 0.000 . 1 . . . . A 29 ASN CA . 30372 1 264 . 1 1 29 29 ASN CB C 13 37.549 0.000 . 1 . . . . A 29 ASN CB . 30372 1 265 . 1 1 30 30 GLY H H 1 8.277 0.002 . 1 . . . . A 30 GLY H . 30372 1 266 . 1 1 30 30 GLY HA2 H 1 4.296 0.003 . 2 . . . . A 30 GLY HA2 . 30372 1 267 . 1 1 30 30 GLY HA3 H 1 3.653 0.001 . 2 . . . . A 30 GLY HA3 . 30372 1 268 . 1 1 30 30 GLY CA C 13 44.886 0.020 . 1 . . . . A 30 GLY CA . 30372 1 269 . 1 1 30 30 GLY N N 15 103.584 0.000 . 1 . . . . A 30 GLY N . 30372 1 270 . 1 1 31 31 ASP H H 1 7.678 0.002 . 1 . . . . A 31 ASP H . 30372 1 271 . 1 1 31 31 ASP HA H 1 4.675 0.000 . 1 . . . . A 31 ASP HA . 30372 1 272 . 1 1 31 31 ASP HB2 H 1 3.235 0.001 . 2 . . . . A 31 ASP HB2 . 30372 1 273 . 1 1 31 31 ASP HB3 H 1 2.632 0.002 . 2 . . . . A 31 ASP HB3 . 30372 1 274 . 1 1 31 31 ASP CB C 13 39.868 0.000 . 1 . . . . A 31 ASP CB . 30372 1 275 . 1 1 31 31 ASP N N 15 120.076 0.000 . 1 . . . . A 31 ASP N . 30372 1 276 . 1 1 32 32 GLN H H 1 8.811 0.002 . 1 . . . . A 32 GLN H . 30372 1 277 . 1 1 32 32 GLN HA H 1 3.741 0.001 . 1 . . . . A 32 GLN HA . 30372 1 278 . 1 1 32 32 GLN HB2 H 1 2.182 0.001 . 2 . . . . A 32 GLN HB2 . 30372 1 279 . 1 1 32 32 GLN HB3 H 1 1.921 0.005 . 2 . . . . A 32 GLN HB3 . 30372 1 280 . 1 1 32 32 GLN HG2 H 1 2.504 0.001 . 2 . . . . A 32 GLN HG2 . 30372 1 281 . 1 1 32 32 GLN HG3 H 1 1.999 0.003 . 2 . . . . A 32 GLN HG3 . 30372 1 282 . 1 1 32 32 GLN HE21 H 1 7.740 0.001 . 2 . . . . A 32 GLN HE21 . 30372 1 283 . 1 1 32 32 GLN HE22 H 1 6.961 0.000 . 2 . . . . A 32 GLN HE22 . 30372 1 284 . 1 1 32 32 GLN CA C 13 58.925 0.000 . 1 . . . . A 32 GLN CA . 30372 1 285 . 1 1 32 32 GLN CB C 13 28.157 0.006 . 1 . . . . A 32 GLN CB . 30372 1 286 . 1 1 32 32 GLN CG C 13 35.220 0.015 . 1 . . . . A 32 GLN CG . 30372 1 287 . 1 1 32 32 GLN N N 15 124.851 0.000 . 1 . . . . A 32 GLN N . 30372 1 288 . 1 1 33 33 SER H H 1 8.576 0.001 . 1 . . . . A 33 SER H . 30372 1 289 . 1 1 33 33 SER HA H 1 4.248 0.001 . 1 . . . . A 33 SER HA . 30372 1 290 . 1 1 33 33 SER HB2 H 1 3.964 0.011 . 2 . . . . A 33 SER HB2 . 30372 1 291 . 1 1 33 33 SER HB3 H 1 3.938 0.011 . 2 . . . . A 33 SER HB3 . 30372 1 292 . 1 1 33 33 SER CA C 13 60.998 0.000 . 1 . . . . A 33 SER CA . 30372 1 293 . 1 1 33 33 SER CB C 13 62.492 0.006 . 1 . . . . A 33 SER CB . 30372 1 294 . 1 1 33 33 SER N N 15 115.827 0.000 . 1 . . . . A 33 SER N . 30372 1 295 . 1 1 34 34 LYS H H 1 7.145 0.003 . 1 . . . . A 34 LYS H . 30372 1 296 . 1 1 34 34 LYS HA H 1 4.326 0.000 . 1 . . . . A 34 LYS HA . 30372 1 297 . 1 1 34 34 LYS HB2 H 1 2.212 0.000 . 2 . . . . A 34 LYS HB2 . 30372 1 298 . 1 1 34 34 LYS HB3 H 1 1.747 0.000 . 2 . . . . A 34 LYS HB3 . 30372 1 299 . 1 1 34 34 LYS HG2 H 1 1.494 0.001 . 2 . . . . A 34 LYS HG2 . 30372 1 300 . 1 1 34 34 LYS HG3 H 1 1.321 0.000 . 2 . . . . A 34 LYS HG3 . 30372 1 301 . 1 1 34 34 LYS HD2 H 1 1.589 0.000 . 2 . . . . A 34 LYS HD2 . 30372 1 302 . 1 1 34 34 LYS HD3 H 1 1.589 0.000 . 2 . . . . A 34 LYS HD3 . 30372 1 303 . 1 1 34 34 LYS HE2 H 1 2.941 0.000 . 2 . . . . A 34 LYS HE2 . 30372 1 304 . 1 1 34 34 LYS HE3 H 1 2.941 0.000 . 2 . . . . A 34 LYS HE3 . 30372 1 305 . 1 1 34 34 LYS CB C 13 31.965 0.001 . 1 . . . . A 34 LYS CB . 30372 1 306 . 1 1 34 34 LYS CG C 13 25.205 0.008 . 1 . . . . A 34 LYS CG . 30372 1 307 . 1 1 34 34 LYS N N 15 119.276 0.000 . 1 . . . . A 34 LYS N . 30372 1 308 . 1 1 35 35 ILE H H 1 7.398 0.002 . 1 . . . . A 35 ILE H . 30372 1 309 . 1 1 35 35 ILE HA H 1 4.677 0.003 . 1 . . . . A 35 ILE HA . 30372 1 310 . 1 1 35 35 ILE HB H 1 2.362 0.002 . 1 . . . . A 35 ILE HB . 30372 1 311 . 1 1 35 35 ILE HG12 H 1 1.657 0.002 . 1 . . . . A 35 ILE HG12 . 30372 1 312 . 1 1 35 35 ILE HG13 H 1 1.321 0.000 . 1 . . . . A 35 ILE HG13 . 30372 1 313 . 1 1 35 35 ILE HG21 H 1 0.857 0.002 . 1 . . . . A 35 ILE HG21 . 30372 1 314 . 1 1 35 35 ILE HG22 H 1 0.857 0.002 . 1 . . . . A 35 ILE HG22 . 30372 1 315 . 1 1 35 35 ILE HG23 H 1 0.857 0.002 . 1 . . . . A 35 ILE HG23 . 30372 1 316 . 1 1 35 35 ILE HD11 H 1 0.607 0.000 . 1 . . . . A 35 ILE HD11 . 30372 1 317 . 1 1 35 35 ILE HD12 H 1 0.607 0.000 . 1 . . . . A 35 ILE HD12 . 30372 1 318 . 1 1 35 35 ILE HD13 H 1 0.607 0.000 . 1 . . . . A 35 ILE HD13 . 30372 1 319 . 1 1 35 35 ILE CB C 13 34.937 0.007 . 1 . . . . A 35 ILE CB . 30372 1 320 . 1 1 35 35 ILE CG1 C 13 26.110 0.004 . 1 . . . . A 35 ILE CG1 . 30372 1 321 . 1 1 35 35 ILE CD1 C 13 9.930 0.000 . 1 . . . . A 35 ILE CD1 . 30372 1 322 . 1 1 35 35 ILE N N 15 118.990 0.000 . 1 . . . . A 35 ILE N . 30372 1 323 . 1 1 36 36 ALA H H 1 8.494 0.002 . 1 . . . . A 36 ALA H . 30372 1 324 . 1 1 36 36 ALA HA H 1 4.107 0.002 . 1 . . . . A 36 ALA HA . 30372 1 325 . 1 1 36 36 ALA HB1 H 1 1.276 0.001 . 1 . . . . A 36 ALA HB1 . 30372 1 326 . 1 1 36 36 ALA HB2 H 1 1.276 0.001 . 1 . . . . A 36 ALA HB2 . 30372 1 327 . 1 1 36 36 ALA HB3 H 1 1.276 0.001 . 1 . . . . A 36 ALA HB3 . 30372 1 328 . 1 1 36 36 ALA CA C 13 53.958 0.000 . 1 . . . . A 36 ALA CA . 30372 1 329 . 1 1 36 36 ALA CB C 13 18.998 0.002 . 1 . . . . A 36 ALA CB . 30372 1 330 . 1 1 36 36 ALA N N 15 129.811 0.000 . 1 . . . . A 36 ALA N . 30372 1 331 . 1 1 37 37 LYS H H 1 7.464 0.002 . 1 . . . . A 37 LYS H . 30372 1 332 . 1 1 37 37 LYS HA H 1 4.315 0.001 . 1 . . . . A 37 LYS HA . 30372 1 333 . 1 1 37 37 LYS HB2 H 1 1.582 0.004 . 2 . . . . A 37 LYS HB2 . 30372 1 334 . 1 1 37 37 LYS HB3 H 1 1.287 0.009 . 2 . . . . A 37 LYS HB3 . 30372 1 335 . 1 1 37 37 LYS HG2 H 1 1.163 0.001 . 2 . . . . A 37 LYS HG2 . 30372 1 336 . 1 1 37 37 LYS HG3 H 1 1.058 0.003 . 2 . . . . A 37 LYS HG3 . 30372 1 337 . 1 1 37 37 LYS HE2 H 1 2.650 0.000 . 2 . . . . A 37 LYS HE2 . 30372 1 338 . 1 1 37 37 LYS HE3 H 1 2.650 0.000 . 2 . . . . A 37 LYS HE3 . 30372 1 339 . 1 1 37 37 LYS CG C 13 24.331 0.001 . 1 . . . . A 37 LYS CG . 30372 1 340 . 1 1 37 37 LYS N N 15 113.544 0.000 . 1 . . . . A 37 LYS N . 30372 1 341 . 1 1 38 38 ALA H H 1 8.759 0.001 . 1 . . . . A 38 ALA H . 30372 1 342 . 1 1 38 38 ALA HA H 1 5.406 0.003 . 1 . . . . A 38 ALA HA . 30372 1 343 . 1 1 38 38 ALA HB1 H 1 1.262 0.002 . 1 . . . . A 38 ALA HB1 . 30372 1 344 . 1 1 38 38 ALA HB2 H 1 1.262 0.002 . 1 . . . . A 38 ALA HB2 . 30372 1 345 . 1 1 38 38 ALA HB3 H 1 1.262 0.002 . 1 . . . . A 38 ALA HB3 . 30372 1 346 . 1 1 38 38 ALA CA C 13 51.457 0.034 . 1 . . . . A 38 ALA CA . 30372 1 347 . 1 1 38 38 ALA CB C 13 23.467 0.002 . 1 . . . . A 38 ALA CB . 30372 1 348 . 1 1 38 38 ALA N N 15 126.695 0.000 . 1 . . . . A 38 ALA N . 30372 1 349 . 1 1 39 39 GLU H H 1 8.013 0.002 . 1 . . . . A 39 GLU H . 30372 1 350 . 1 1 39 39 GLU HA H 1 4.857 0.006 . 1 . . . . A 39 GLU HA . 30372 1 351 . 1 1 39 39 GLU HB2 H 1 2.295 0.000 . 2 . . . . A 39 GLU HB2 . 30372 1 352 . 1 1 39 39 GLU HB3 H 1 1.959 0.003 . 2 . . . . A 39 GLU HB3 . 30372 1 353 . 1 1 39 39 GLU HG2 H 1 2.344 0.000 . 2 . . . . A 39 GLU HG2 . 30372 1 354 . 1 1 39 39 GLU HG3 H 1 2.270 0.000 . 2 . . . . A 39 GLU HG3 . 30372 1 355 . 1 1 39 39 GLU CB C 13 32.257 0.000 . 1 . . . . A 39 GLU CB . 30372 1 356 . 1 1 39 39 GLU CG C 13 37.798 0.010 . 1 . . . . A 39 GLU CG . 30372 1 357 . 1 1 39 39 GLU N N 15 113.523 0.000 . 1 . . . . A 39 GLU N . 30372 1 358 . 1 1 40 40 ASN H H 1 9.748 0.002 . 1 . . . . A 40 ASN H . 30372 1 359 . 1 1 40 40 ASN HA H 1 5.663 0.004 . 1 . . . . A 40 ASN HA . 30372 1 360 . 1 1 40 40 ASN HB2 H 1 2.993 0.005 . 2 . . . . A 40 ASN HB2 . 30372 1 361 . 1 1 40 40 ASN HB3 H 1 2.814 0.003 . 2 . . . . A 40 ASN HB3 . 30372 1 362 . 1 1 40 40 ASN HD21 H 1 6.185 0.002 . 2 . . . . A 40 ASN HD21 . 30372 1 363 . 1 1 40 40 ASN HD22 H 1 8.151 0.002 . 2 . . . . A 40 ASN HD22 . 30372 1 364 . 1 1 40 40 ASN CA C 13 52.002 0.000 . 1 . . . . A 40 ASN CA . 30372 1 365 . 1 1 40 40 ASN CB C 13 38.736 0.034 . 1 . . . . A 40 ASN CB . 30372 1 366 . 1 1 40 40 ASN N N 15 124.944 0.000 . 1 . . . . A 40 ASN N . 30372 1 367 . 1 1 41 41 PHE H H 1 7.639 0.002 . 1 . . . . A 41 PHE H . 30372 1 368 . 1 1 41 41 PHE HA H 1 4.785 0.000 . 1 . . . . A 41 PHE HA . 30372 1 369 . 1 1 41 41 PHE HB2 H 1 3.432 0.003 . 2 . . . . A 41 PHE HB2 . 30372 1 370 . 1 1 41 41 PHE HB3 H 1 2.942 0.002 . 2 . . . . A 41 PHE HB3 . 30372 1 371 . 1 1 41 41 PHE HD1 H 1 7.191 0.008 . 1 . . . . A 41 PHE HD1 . 30372 1 372 . 1 1 41 41 PHE HD2 H 1 7.191 0.008 . 1 . . . . A 41 PHE HD2 . 30372 1 373 . 1 1 41 41 PHE HE1 H 1 7.081 0.001 . 1 . . . . A 41 PHE HE1 . 30372 1 374 . 1 1 41 41 PHE HE2 H 1 7.081 0.001 . 1 . . . . A 41 PHE HE2 . 30372 1 375 . 1 1 41 41 PHE CB C 13 39.857 0.001 . 1 . . . . A 41 PHE CB . 30372 1 376 . 1 1 41 41 PHE CD1 C 13 131.861 0.031 . 1 . . . . A 41 PHE CD1 . 30372 1 377 . 1 1 41 41 PHE CE2 C 13 130.064 0.012 . 1 . . . . A 41 PHE CE2 . 30372 1 378 . 1 1 41 41 PHE N N 15 123.644 0.000 . 1 . . . . A 41 PHE N . 30372 1 379 . 1 1 42 42 LYS H H 1 7.411 0.002 . 1 . . . . A 42 LYS H . 30372 1 380 . 1 1 42 42 LYS HA H 1 4.354 0.001 . 1 . . . . A 42 LYS HA . 30372 1 381 . 1 1 42 42 LYS HB2 H 1 1.475 0.000 . 2 . . . . A 42 LYS HB2 . 30372 1 382 . 1 1 42 42 LYS HB3 H 1 1.475 0.000 . 2 . . . . A 42 LYS HB3 . 30372 1 383 . 1 1 42 42 LYS HG2 H 1 0.820 0.001 . 2 . . . . A 42 LYS HG2 . 30372 1 384 . 1 1 42 42 LYS HG3 H 1 0.428 0.004 . 2 . . . . A 42 LYS HG3 . 30372 1 385 . 1 1 42 42 LYS HD2 H 1 1.176 0.000 . 2 . . . . A 42 LYS HD2 . 30372 1 386 . 1 1 42 42 LYS HD3 H 1 1.176 0.000 . 2 . . . . A 42 LYS HD3 . 30372 1 387 . 1 1 42 42 LYS CB C 13 34.903 0.000 . 1 . . . . A 42 LYS CB . 30372 1 388 . 1 1 42 42 LYS CG C 13 23.219 0.007 . 1 . . . . A 42 LYS CG . 30372 1 389 . 1 1 42 42 LYS CD C 13 29.345 0.003 . 1 . . . . A 42 LYS CD . 30372 1 390 . 1 1 42 42 LYS N N 15 118.417 0.000 . 1 . . . . A 42 LYS N . 30372 1 391 . 1 1 43 43 ASP H H 1 8.518 0.002 . 1 . . . . A 43 ASP H . 30372 1 392 . 1 1 43 43 ASP HA H 1 4.457 0.005 . 1 . . . . A 43 ASP HA . 30372 1 393 . 1 1 43 43 ASP HB2 H 1 2.617 0.007 . 2 . . . . A 43 ASP HB2 . 30372 1 394 . 1 1 43 43 ASP HB3 H 1 2.458 0.001 . 2 . . . . A 43 ASP HB3 . 30372 1 395 . 1 1 43 43 ASP CA C 13 56.007 0.000 . 1 . . . . A 43 ASP CA . 30372 1 396 . 1 1 43 43 ASP CB C 13 40.182 0.000 . 1 . . . . A 43 ASP CB . 30372 1 397 . 1 1 44 44 TYR H H 1 9.584 0.002 . 1 . . . . A 44 TYR H . 30372 1 398 . 1 1 44 44 TYR HA H 1 4.540 0.002 . 1 . . . . A 44 TYR HA . 30372 1 399 . 1 1 44 44 TYR HB2 H 1 3.457 0.003 . 2 . . . . A 44 TYR HB2 . 30372 1 400 . 1 1 44 44 TYR HB3 H 1 3.291 0.006 . 2 . . . . A 44 TYR HB3 . 30372 1 401 . 1 1 44 44 TYR HD1 H 1 6.958 0.000 . 1 . . . . A 44 TYR HD1 . 30372 1 402 . 1 1 44 44 TYR HD2 H 1 6.958 0.000 . 1 . . . . A 44 TYR HD2 . 30372 1 403 . 1 1 44 44 TYR HE1 H 1 6.805 0.000 . 1 . . . . A 44 TYR HE1 . 30372 1 404 . 1 1 44 44 TYR HE2 H 1 6.805 0.000 . 1 . . . . A 44 TYR HE2 . 30372 1 405 . 1 1 44 44 TYR CA C 13 59.531 0.000 . 1 . . . . A 44 TYR CA . 30372 1 406 . 1 1 44 44 TYR CB C 13 34.988 0.000 . 1 . . . . A 44 TYR CB . 30372 1 407 . 1 1 44 44 TYR CD1 C 13 133.862 0.039 . 1 . . . . A 44 TYR CD1 . 30372 1 408 . 1 1 44 44 TYR CE2 C 13 117.525 0.000 . 1 . . . . A 44 TYR CE2 . 30372 1 409 . 1 1 44 44 TYR N N 15 113.350 0.000 . 1 . . . . A 44 TYR N . 30372 1 410 . 1 1 45 45 TYR H H 1 8.251 0.003 . 1 . . . . A 45 TYR H . 30372 1 411 . 1 1 45 45 TYR HA H 1 5.522 0.002 . 1 . . . . A 45 TYR HA . 30372 1 412 . 1 1 45 45 TYR HB2 H 1 2.781 0.002 . 2 . . . . A 45 TYR HB2 . 30372 1 413 . 1 1 45 45 TYR HB3 H 1 2.329 0.004 . 2 . . . . A 45 TYR HB3 . 30372 1 414 . 1 1 45 45 TYR HD1 H 1 7.208 0.009 . 1 . . . . A 45 TYR HD1 . 30372 1 415 . 1 1 45 45 TYR HD2 H 1 7.208 0.009 . 1 . . . . A 45 TYR HD2 . 30372 1 416 . 1 1 45 45 TYR HE1 H 1 6.807 0.000 . 1 . . . . A 45 TYR HE1 . 30372 1 417 . 1 1 45 45 TYR HE2 H 1 6.807 0.000 . 1 . . . . A 45 TYR HE2 . 30372 1 418 . 1 1 45 45 TYR CB C 13 44.564 0.011 . 1 . . . . A 45 TYR CB . 30372 1 419 . 1 1 45 45 TYR CD1 C 13 133.617 0.000 . 1 . . . . A 45 TYR CD1 . 30372 1 420 . 1 1 45 45 TYR CE2 C 13 117.482 0.000 . 1 . . . . A 45 TYR CE2 . 30372 1 421 . 1 1 45 45 TYR N N 15 114.569 0.000 . 1 . . . . A 45 TYR N . 30372 1 422 . 1 1 46 46 CYS H H 1 9.394 0.003 . 1 . . . . A 46 CYS H . 30372 1 423 . 1 1 46 46 CYS HA H 1 5.623 0.004 . 1 . . . . A 46 CYS HA . 30372 1 424 . 1 1 46 46 CYS HB2 H 1 2.897 0.001 . 2 . . . . A 46 CYS HB2 . 30372 1 425 . 1 1 46 46 CYS HB3 H 1 2.653 0.002 . 2 . . . . A 46 CYS HB3 . 30372 1 426 . 1 1 46 46 CYS CA C 13 53.417 0.000 . 1 . . . . A 46 CYS CA . 30372 1 427 . 1 1 47 47 ASN H H 1 9.777 0.002 . 1 . . . . A 47 ASN H . 30372 1 428 . 1 1 47 47 ASN HA H 1 5.105 0.002 . 1 . . . . A 47 ASN HA . 30372 1 429 . 1 1 47 47 ASN HB2 H 1 2.767 0.003 . 2 . . . . A 47 ASN HB2 . 30372 1 430 . 1 1 47 47 ASN HB3 H 1 1.908 0.005 . 2 . . . . A 47 ASN HB3 . 30372 1 431 . 1 1 47 47 ASN HD21 H 1 6.963 0.000 . 2 . . . . A 47 ASN HD21 . 30372 1 432 . 1 1 47 47 ASN HD22 H 1 6.707 0.000 . 2 . . . . A 47 ASN HD22 . 30372 1 433 . 1 1 47 47 ASN CB C 13 39.011 0.002 . 1 . . . . A 47 ASN CB . 30372 1 434 . 1 1 47 47 ASN N N 15 121.440 0.000 . 1 . . . . A 47 ASN N . 30372 1 435 . 1 1 48 48 CYS H H 1 8.390 0.002 . 1 . . . . A 48 CYS H . 30372 1 436 . 1 1 48 48 CYS HA H 1 4.851 0.005 . 1 . . . . A 48 CYS HA . 30372 1 437 . 1 1 48 48 CYS HB2 H 1 3.398 0.002 . 2 . . . . A 48 CYS HB2 . 30372 1 438 . 1 1 48 48 CYS HB3 H 1 2.688 0.001 . 2 . . . . A 48 CYS HB3 . 30372 1 439 . 1 1 48 48 CYS CB C 13 38.739 0.006 . 1 . . . . A 48 CYS CB . 30372 1 440 . 1 1 48 48 CYS N N 15 124.002 0.000 . 1 . . . . A 48 CYS N . 30372 1 441 . 1 1 49 49 HIS H H 1 8.598 0.002 . 1 . . . . A 49 HIS H . 30372 1 442 . 1 1 49 49 HIS HA H 1 5.113 0.003 . 1 . . . . A 49 HIS HA . 30372 1 443 . 1 1 49 49 HIS HB2 H 1 3.346 0.004 . 2 . . . . A 49 HIS HB2 . 30372 1 444 . 1 1 49 49 HIS HB3 H 1 3.066 0.003 . 2 . . . . A 49 HIS HB3 . 30372 1 445 . 1 1 49 49 HIS HD2 H 1 6.865 0.002 . 1 . . . . A 49 HIS HD2 . 30372 1 446 . 1 1 49 49 HIS HE1 H 1 8.260 0.002 . 1 . . . . A 49 HIS HE1 . 30372 1 447 . 1 1 49 49 HIS CB C 13 27.760 0.014 . 1 . . . . A 49 HIS CB . 30372 1 448 . 1 1 49 49 HIS CD2 C 13 119.822 0.000 . 1 . . . . A 49 HIS CD2 . 30372 1 449 . 1 1 49 49 HIS CE1 C 13 135.338 0.000 . 1 . . . . A 49 HIS CE1 . 30372 1 450 . 1 1 49 49 HIS N N 15 122.409 0.000 . 1 . . . . A 49 HIS N . 30372 1 451 . 1 1 50 50 ILE H H 1 9.108 0.002 . 1 . . . . A 50 ILE H . 30372 1 452 . 1 1 50 50 ILE HA H 1 4.343 0.002 . 1 . . . . A 50 ILE HA . 30372 1 453 . 1 1 50 50 ILE HB H 1 1.587 0.002 . 1 . . . . A 50 ILE HB . 30372 1 454 . 1 1 50 50 ILE HG12 H 1 1.186 0.001 . 1 . . . . A 50 ILE HG12 . 30372 1 455 . 1 1 50 50 ILE HG13 H 1 0.580 0.004 . 1 . . . . A 50 ILE HG13 . 30372 1 456 . 1 1 50 50 ILE HG21 H 1 0.783 0.002 . 1 . . . . A 50 ILE HG21 . 30372 1 457 . 1 1 50 50 ILE HG22 H 1 0.783 0.002 . 1 . . . . A 50 ILE HG22 . 30372 1 458 . 1 1 50 50 ILE HG23 H 1 0.783 0.002 . 1 . . . . A 50 ILE HG23 . 30372 1 459 . 1 1 50 50 ILE HD11 H 1 0.252 0.003 . 1 . . . . A 50 ILE HD11 . 30372 1 460 . 1 1 50 50 ILE HD12 H 1 0.252 0.003 . 1 . . . . A 50 ILE HD12 . 30372 1 461 . 1 1 50 50 ILE HD13 H 1 0.252 0.003 . 1 . . . . A 50 ILE HD13 . 30372 1 462 . 1 1 50 50 ILE CB C 13 40.489 0.022 . 1 . . . . A 50 ILE CB . 30372 1 463 . 1 1 50 50 ILE CG1 C 13 28.407 0.001 . 1 . . . . A 50 ILE CG1 . 30372 1 464 . 1 1 50 50 ILE CD1 C 13 14.969 0.000 . 1 . . . . A 50 ILE CD1 . 30372 1 465 . 1 1 51 51 ILE H H 1 8.908 0.002 . 1 . . . . A 51 ILE H . 30372 1 466 . 1 1 51 51 ILE HA H 1 4.175 0.003 . 1 . . . . A 51 ILE HA . 30372 1 467 . 1 1 51 51 ILE HB H 1 1.719 0.001 . 1 . . . . A 51 ILE HB . 30372 1 468 . 1 1 51 51 ILE HG12 H 1 1.054 0.000 . 1 . . . . A 51 ILE HG12 . 30372 1 469 . 1 1 51 51 ILE HG13 H 1 1.054 0.000 . 1 . . . . A 51 ILE HG13 . 30372 1 470 . 1 1 51 51 ILE HG21 H 1 0.855 0.001 . 1 . . . . A 51 ILE HG21 . 30372 1 471 . 1 1 51 51 ILE HG22 H 1 0.855 0.001 . 1 . . . . A 51 ILE HG22 . 30372 1 472 . 1 1 51 51 ILE HG23 H 1 0.855 0.001 . 1 . . . . A 51 ILE HG23 . 30372 1 473 . 1 1 51 51 ILE HD11 H 1 0.835 0.000 . 1 . . . . A 51 ILE HD11 . 30372 1 474 . 1 1 51 51 ILE HD12 H 1 0.835 0.000 . 1 . . . . A 51 ILE HD12 . 30372 1 475 . 1 1 51 51 ILE HD13 H 1 0.835 0.000 . 1 . . . . A 51 ILE HD13 . 30372 1 476 . 1 1 51 51 ILE CA C 13 62.140 0.000 . 1 . . . . A 51 ILE CA . 30372 1 477 . 1 1 51 51 ILE CB C 13 38.460 0.011 . 1 . . . . A 51 ILE CB . 30372 1 478 . 1 1 51 51 ILE CD1 C 13 12.928 0.000 . 1 . . . . A 51 ILE CD1 . 30372 1 479 . 1 1 51 51 ILE N N 15 127.007 0.000 . 1 . . . . A 51 ILE N . 30372 1 480 . 1 1 52 52 ILE H H 1 8.317 0.001 . 1 . . . . A 52 ILE H . 30372 1 481 . 1 1 52 52 ILE HA H 1 4.212 0.004 . 1 . . . . A 52 ILE HA . 30372 1 482 . 1 1 52 52 ILE HB H 1 1.686 0.001 . 1 . . . . A 52 ILE HB . 30372 1 483 . 1 1 52 52 ILE HG12 H 1 1.273 0.001 . 1 . . . . A 52 ILE HG12 . 30372 1 484 . 1 1 52 52 ILE HG13 H 1 0.979 0.003 . 1 . . . . A 52 ILE HG13 . 30372 1 485 . 1 1 52 52 ILE HG21 H 1 0.787 0.002 . 1 . . . . A 52 ILE HG21 . 30372 1 486 . 1 1 52 52 ILE HG22 H 1 0.787 0.002 . 1 . . . . A 52 ILE HG22 . 30372 1 487 . 1 1 52 52 ILE HG23 H 1 0.787 0.002 . 1 . . . . A 52 ILE HG23 . 30372 1 488 . 1 1 52 52 ILE HD11 H 1 0.699 0.002 . 1 . . . . A 52 ILE HD11 . 30372 1 489 . 1 1 52 52 ILE HD12 H 1 0.699 0.002 . 1 . . . . A 52 ILE HD12 . 30372 1 490 . 1 1 52 52 ILE HD13 H 1 0.699 0.002 . 1 . . . . A 52 ILE HD13 . 30372 1 491 . 1 1 52 52 ILE CA C 13 60.958 0.000 . 1 . . . . A 52 ILE CA . 30372 1 492 . 1 1 52 52 ILE CB C 13 38.995 0.014 . 1 . . . . A 52 ILE CB . 30372 1 493 . 1 1 52 52 ILE CD1 C 13 12.578 0.000 . 1 . . . . A 52 ILE CD1 . 30372 1 494 . 1 1 52 52 ILE N N 15 126.462 0.000 . 1 . . . . A 52 ILE N . 30372 1 495 . 1 1 53 53 HIS H H 1 7.985 0.001 . 1 . . . . A 53 HIS H . 30372 1 496 . 1 1 53 53 HIS HA H 1 4.420 0.003 . 1 . . . . A 53 HIS HA . 30372 1 497 . 1 1 53 53 HIS HB2 H 1 3.177 0.004 . 2 . . . . A 53 HIS HB2 . 30372 1 498 . 1 1 53 53 HIS HB3 H 1 3.122 0.001 . 2 . . . . A 53 HIS HB3 . 30372 1 499 . 1 1 53 53 HIS HD2 H 1 7.249 0.003 . 1 . . . . A 53 HIS HD2 . 30372 1 500 . 1 1 53 53 HIS HE1 H 1 8.459 0.013 . 1 . . . . A 53 HIS HE1 . 30372 1 501 . 1 1 53 53 HIS CA C 13 57.137 0.000 . 1 . . . . A 53 HIS CA . 30372 1 502 . 1 1 53 53 HIS CB C 13 30.428 0.029 . 1 . . . . A 53 HIS CB . 30372 1 503 . 1 1 53 53 HIS CE1 C 13 135.949 0.000 . 1 . . . . A 53 HIS CE1 . 30372 1 504 . 1 1 53 53 HIS N N 15 124.852 0.000 . 1 . . . . A 53 HIS N . 30372 1 stop_ save_