data_34078 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34078 _Entry.Title ; NMR spatial structure of alpha-mammal toxin BeM9 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-12-14 _Entry.Accession_date 2016-12-14 _Entry.Last_release_date 2018-01-10 _Entry.Original_release_date 2018-01-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _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 K. Mineev K. S. . . 34078 2 N. Kuldushev N. A. . . 34078 3 A. Berkut A. A. . . 34078 4 E. Grishin E. V. . . 34078 5 A. Vassilevski A. A. . . 34078 6 A. Arseniev A. S. . . 34078 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 34078 'PROTEIN NEUROTOXIN' . 34078 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34078 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 151 34078 '15N chemical shifts' 71 34078 '1H chemical shifts' 439 34078 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 . . 2019-08-27 2016-12-14 update BMRB 'update entry citation' 34078 1 . . 2018-01-12 2016-12-14 original author 'original release' 34078 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5MOU 'BMRB Entry Tracking System' 34078 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34078 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30007037 _Citation.Full_citation . _Citation.Title ; Refined structure of BeM9 reveals arginine hand, an overlooked structural motif in scorpion toxins affecting sodium channels ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 86 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-0134 _Citation.Journal_CSD 0353 _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 1117 _Citation.Page_last 1122 _Citation.Year 2018 _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 Nikita Kuldyushev N. A. . . 34078 1 2 Konstantin Mineev K. S. . . 34078 1 3 Antonina Berkut A. A. . . 34078 1 4 Steve Peigneur S. . . . 34078 1 5 Alexander Arseniev A. S. . . 34078 1 6 Jan Tytgat J. . . . 34078 1 7 Eugene Grishin E. V. . . 34078 1 8 Alexander Vassilevski A. A. . . 34078 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34078 _Assembly.ID 1 _Assembly.Name 'Alpha-mammal toxin BeM9' _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 . . . . . . 34078 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34078 _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 ; ARDAYIAKPHNCVYECYNPK GSYCNDLCTENGAESGYCQI LGKYGNACWCIQLPDNVPIR IPGKCH ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7351.345 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Neurotoxin M9' na 34078 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 34078 1 2 . ARG . 34078 1 3 . ASP . 34078 1 4 . ALA . 34078 1 5 . TYR . 34078 1 6 . ILE . 34078 1 7 . ALA . 34078 1 8 . LYS . 34078 1 9 . PRO . 34078 1 10 . HIS . 34078 1 11 . ASN . 34078 1 12 . CYS . 34078 1 13 . VAL . 34078 1 14 . TYR . 34078 1 15 . GLU . 34078 1 16 . CYS . 34078 1 17 . TYR . 34078 1 18 . ASN . 34078 1 19 . PRO . 34078 1 20 . LYS . 34078 1 21 . GLY . 34078 1 22 . SER . 34078 1 23 . TYR . 34078 1 24 . CYS . 34078 1 25 . ASN . 34078 1 26 . ASP . 34078 1 27 . LEU . 34078 1 28 . CYS . 34078 1 29 . THR . 34078 1 30 . GLU . 34078 1 31 . ASN . 34078 1 32 . GLY . 34078 1 33 . ALA . 34078 1 34 . GLU . 34078 1 35 . SER . 34078 1 36 . GLY . 34078 1 37 . TYR . 34078 1 38 . CYS . 34078 1 39 . GLN . 34078 1 40 . ILE . 34078 1 41 . LEU . 34078 1 42 . GLY . 34078 1 43 . LYS . 34078 1 44 . TYR . 34078 1 45 . GLY . 34078 1 46 . ASN . 34078 1 47 . ALA . 34078 1 48 . CYS . 34078 1 49 . TRP . 34078 1 50 . CYS . 34078 1 51 . ILE . 34078 1 52 . GLN . 34078 1 53 . LEU . 34078 1 54 . PRO . 34078 1 55 . ASP . 34078 1 56 . ASN . 34078 1 57 . VAL . 34078 1 58 . PRO . 34078 1 59 . ILE . 34078 1 60 . ARG . 34078 1 61 . ILE . 34078 1 62 . PRO . 34078 1 63 . GLY . 34078 1 64 . LYS . 34078 1 65 . CYS . 34078 1 66 . HIS . 34078 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 . ALA 1 1 34078 1 . ARG 2 2 34078 1 . ASP 3 3 34078 1 . ALA 4 4 34078 1 . TYR 5 5 34078 1 . ILE 6 6 34078 1 . ALA 7 7 34078 1 . LYS 8 8 34078 1 . PRO 9 9 34078 1 . HIS 10 10 34078 1 . ASN 11 11 34078 1 . CYS 12 12 34078 1 . VAL 13 13 34078 1 . TYR 14 14 34078 1 . GLU 15 15 34078 1 . CYS 16 16 34078 1 . TYR 17 17 34078 1 . ASN 18 18 34078 1 . PRO 19 19 34078 1 . LYS 20 20 34078 1 . GLY 21 21 34078 1 . SER 22 22 34078 1 . TYR 23 23 34078 1 . CYS 24 24 34078 1 . ASN 25 25 34078 1 . ASP 26 26 34078 1 . LEU 27 27 34078 1 . CYS 28 28 34078 1 . THR 29 29 34078 1 . GLU 30 30 34078 1 . ASN 31 31 34078 1 . GLY 32 32 34078 1 . ALA 33 33 34078 1 . GLU 34 34 34078 1 . SER 35 35 34078 1 . GLY 36 36 34078 1 . TYR 37 37 34078 1 . CYS 38 38 34078 1 . GLN 39 39 34078 1 . ILE 40 40 34078 1 . LEU 41 41 34078 1 . GLY 42 42 34078 1 . LYS 43 43 34078 1 . TYR 44 44 34078 1 . GLY 45 45 34078 1 . ASN 46 46 34078 1 . ALA 47 47 34078 1 . CYS 48 48 34078 1 . TRP 49 49 34078 1 . CYS 50 50 34078 1 . ILE 51 51 34078 1 . GLN 52 52 34078 1 . LEU 53 53 34078 1 . PRO 54 54 34078 1 . ASP 55 55 34078 1 . ASN 56 56 34078 1 . VAL 57 57 34078 1 . PRO 58 58 34078 1 . ILE 59 59 34078 1 . ARG 60 60 34078 1 . ILE 61 61 34078 1 . PRO 62 62 34078 1 . GLY 63 63 34078 1 . LYS 64 64 34078 1 . CYS 65 65 34078 1 . HIS 66 66 34078 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 34078 _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 . 34648 organism . 'Mesobuthus eupeus' 'Lesser Asian scorpion' . . Eukaryota Metazoa Mesobuthus eupeus . . . . . . . . . . . . . 34078 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 34078 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34078 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34078 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 15N] Alpha-mammal toxin BeM9, 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 'Alpha-mammal toxin BeM9' '[U-99% 15N]' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34078 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 34078 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 10 . mM 34078 1 pH 3.5 . pH 34078 1 pressure 1 . Pa 34078 1 temperature 303 . K 34078 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34078 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34078 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34078 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34078 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34078 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift calculation' 34078 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34078 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34078 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34078 3 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 34078 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34078 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . 700 . . . 34078 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 34078 _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 NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34078 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34078 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34078 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34078 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34078 1 6 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34078 1 7 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34078 1 8 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34078 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34078 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 34078 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 34078 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34078 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34078 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 34078 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 NOESY . . . 34078 1 2 '2D 1H-1H TOCSY' . . . 34078 1 3 '2D DQF-COSY' . . . 34078 1 4 '3D 1H-15N NOESY' . . . 34078 1 5 '3D 1H-15N TOCSY' . . . 34078 1 6 '3D HNHB' . . . 34078 1 7 '3D HNHA' . . . 34078 1 8 '2D 1H-13C HSQC aliphatic' . . . 34078 1 9 '2D 1H-15N HSQC' . . . 34078 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 ALA HA H 1 4.246 0.020 . 1 . . . . A 1 ALA HA . 34078 1 2 . 1 1 1 1 ALA HB1 H 1 1.086 0.020 . 1 . . . . A 1 ALA HB1 . 34078 1 3 . 1 1 1 1 ALA HB2 H 1 1.086 0.020 . 1 . . . . A 1 ALA HB2 . 34078 1 4 . 1 1 1 1 ALA HB3 H 1 1.086 0.020 . 1 . . . . A 1 ALA HB3 . 34078 1 5 . 1 1 1 1 ALA CA C 13 51.446 0.400 . 1 . . . . A 1 ALA CA . 34078 1 6 . 1 1 1 1 ALA CB C 13 19.026 0.400 . 1 . . . . A 1 ALA CB . 34078 1 7 . 1 1 2 2 ARG H H 1 8.758 0.020 . 1 . . . . A 2 ARG H . 34078 1 8 . 1 1 2 2 ARG HA H 1 4.714 0.020 . 1 . . . . A 2 ARG HA . 34078 1 9 . 1 1 2 2 ARG HB2 H 1 1.920 0.020 . 2 . . . . A 2 ARG HB2 . 34078 1 10 . 1 1 2 2 ARG HB3 H 1 1.675 0.020 . 2 . . . . A 2 ARG HB3 . 34078 1 11 . 1 1 2 2 ARG HG2 H 1 1.477 0.020 . 2 . . . . A 2 ARG HG2 . 34078 1 12 . 1 1 2 2 ARG HG3 H 1 1.346 0.020 . 2 . . . . A 2 ARG HG3 . 34078 1 13 . 1 1 2 2 ARG HD2 H 1 3.099 0.020 . 2 . . . . A 2 ARG HD2 . 34078 1 14 . 1 1 2 2 ARG HD3 H 1 3.034 0.020 . 2 . . . . A 2 ARG HD3 . 34078 1 15 . 1 1 2 2 ARG HE H 1 7.803 0.020 . 1 . . . . A 2 ARG HE . 34078 1 16 . 1 1 2 2 ARG CB C 13 32.499 0.400 . 1 . . . . A 2 ARG CB . 34078 1 17 . 1 1 2 2 ARG CG C 13 25.118 0.400 . 1 . . . . A 2 ARG CG . 34078 1 18 . 1 1 2 2 ARG CD C 13 44.043 0.400 . 1 . . . . A 2 ARG CD . 34078 1 19 . 1 1 2 2 ARG N N 15 114.764 0.400 . 1 . . . . A 2 ARG N . 34078 1 20 . 1 1 2 2 ARG NE N 15 86.545 0.400 . 1 . . . . A 2 ARG NE . 34078 1 21 . 1 1 3 3 ASP H H 1 8.474 0.020 . 1 . . . . A 3 ASP H . 34078 1 22 . 1 1 3 3 ASP HA H 1 5.206 0.020 . 1 . . . . A 3 ASP HA . 34078 1 23 . 1 1 3 3 ASP HB2 H 1 2.811 0.020 . 2 . . . . A 3 ASP HB2 . 34078 1 24 . 1 1 3 3 ASP HB3 H 1 2.673 0.020 . 2 . . . . A 3 ASP HB3 . 34078 1 25 . 1 1 3 3 ASP CB C 13 38.507 0.400 . 1 . . . . A 3 ASP CB . 34078 1 26 . 1 1 3 3 ASP N N 15 123.808 0.400 . 1 . . . . A 3 ASP N . 34078 1 27 . 1 1 4 4 ALA H H 1 7.648 0.020 . 1 . . . . A 4 ALA H . 34078 1 28 . 1 1 4 4 ALA HA H 1 3.489 0.020 . 1 . . . . A 4 ALA HA . 34078 1 29 . 1 1 4 4 ALA HB1 H 1 1.104 0.020 . 1 . . . . A 4 ALA HB1 . 34078 1 30 . 1 1 4 4 ALA HB2 H 1 1.104 0.020 . 1 . . . . A 4 ALA HB2 . 34078 1 31 . 1 1 4 4 ALA HB3 H 1 1.104 0.020 . 1 . . . . A 4 ALA HB3 . 34078 1 32 . 1 1 4 4 ALA CA C 13 51.515 0.400 . 1 . . . . A 4 ALA CA . 34078 1 33 . 1 1 4 4 ALA CB C 13 22.825 0.400 . 1 . . . . A 4 ALA CB . 34078 1 34 . 1 1 4 4 ALA N N 15 124.610 0.400 . 1 . . . . A 4 ALA N . 34078 1 35 . 1 1 5 5 TYR H H 1 8.389 0.020 . 1 . . . . A 5 TYR H . 34078 1 36 . 1 1 5 5 TYR HA H 1 5.186 0.020 . 1 . . . . A 5 TYR HA . 34078 1 37 . 1 1 5 5 TYR HB2 H 1 3.116 0.020 . 2 . . . . A 5 TYR HB2 . 34078 1 38 . 1 1 5 5 TYR HB3 H 1 3.027 0.020 . 2 . . . . A 5 TYR HB3 . 34078 1 39 . 1 1 5 5 TYR HD1 H 1 7.691 0.020 . 1 . . . . A 5 TYR HD1 . 34078 1 40 . 1 1 5 5 TYR HD2 H 1 7.691 0.020 . 1 . . . . A 5 TYR HD2 . 34078 1 41 . 1 1 5 5 TYR HE1 H 1 7.072 0.020 . 1 . . . . A 5 TYR HE1 . 34078 1 42 . 1 1 5 5 TYR HE2 H 1 7.072 0.020 . 1 . . . . A 5 TYR HE2 . 34078 1 43 . 1 1 5 5 TYR CB C 13 39.082 0.400 . 1 . . . . A 5 TYR CB . 34078 1 44 . 1 1 5 5 TYR CD1 C 13 133.880 0.400 . 3 . . . . A 5 TYR CD1 . 34078 1 45 . 1 1 5 5 TYR CE1 C 13 118.537 0.400 . 3 . . . . A 5 TYR CE1 . 34078 1 46 . 1 1 5 5 TYR N N 15 118.261 0.400 . 1 . . . . A 5 TYR N . 34078 1 47 . 1 1 6 6 ILE H H 1 6.426 0.020 . 1 . . . . A 6 ILE H . 34078 1 48 . 1 1 6 6 ILE HA H 1 4.048 0.020 . 1 . . . . A 6 ILE HA . 34078 1 49 . 1 1 6 6 ILE HB H 1 1.812 0.020 . 1 . . . . A 6 ILE HB . 34078 1 50 . 1 1 6 6 ILE HG12 H 1 1.341 0.020 . 2 . . . . A 6 ILE HG12 . 34078 1 51 . 1 1 6 6 ILE HG13 H 1 1.724 0.020 . 2 . . . . A 6 ILE HG13 . 34078 1 52 . 1 1 6 6 ILE HG21 H 1 0.816 0.020 . 1 . . . . A 6 ILE HG21 . 34078 1 53 . 1 1 6 6 ILE HG22 H 1 0.816 0.020 . 1 . . . . A 6 ILE HG22 . 34078 1 54 . 1 1 6 6 ILE HG23 H 1 0.816 0.020 . 1 . . . . A 6 ILE HG23 . 34078 1 55 . 1 1 6 6 ILE HD11 H 1 0.703 0.020 . 1 . . . . A 6 ILE HD11 . 34078 1 56 . 1 1 6 6 ILE HD12 H 1 0.703 0.020 . 1 . . . . A 6 ILE HD12 . 34078 1 57 . 1 1 6 6 ILE HD13 H 1 0.703 0.020 . 1 . . . . A 6 ILE HD13 . 34078 1 58 . 1 1 6 6 ILE CB C 13 38.617 0.400 . 1 . . . . A 6 ILE CB . 34078 1 59 . 1 1 6 6 ILE CG1 C 13 28.842 0.400 . 1 . . . . A 6 ILE CG1 . 34078 1 60 . 1 1 6 6 ILE CG2 C 13 14.521 0.400 . 1 . . . . A 6 ILE CG2 . 34078 1 61 . 1 1 6 6 ILE CD1 C 13 13.609 0.400 . 1 . . . . A 6 ILE CD1 . 34078 1 62 . 1 1 6 6 ILE N N 15 123.650 0.400 . 1 . . . . A 6 ILE N . 34078 1 63 . 1 1 7 7 ALA H H 1 7.904 0.020 . 1 . . . . A 7 ALA H . 34078 1 64 . 1 1 7 7 ALA HA H 1 5.295 0.020 . 1 . . . . A 7 ALA HA . 34078 1 65 . 1 1 7 7 ALA HB1 H 1 0.906 0.020 . 1 . . . . A 7 ALA HB1 . 34078 1 66 . 1 1 7 7 ALA HB2 H 1 0.906 0.020 . 1 . . . . A 7 ALA HB2 . 34078 1 67 . 1 1 7 7 ALA HB3 H 1 0.906 0.020 . 1 . . . . A 7 ALA HB3 . 34078 1 68 . 1 1 7 7 ALA CA C 13 50.100 0.400 . 1 . . . . A 7 ALA CA . 34078 1 69 . 1 1 7 7 ALA CB C 13 20.164 0.400 . 1 . . . . A 7 ALA CB . 34078 1 70 . 1 1 7 7 ALA N N 15 126.692 0.400 . 1 . . . . A 7 ALA N . 34078 1 71 . 1 1 8 8 LYS H H 1 8.620 0.020 . 1 . . . . A 8 LYS H . 34078 1 72 . 1 1 8 8 LYS HA H 1 4.582 0.020 . 1 . . . . A 8 LYS HA . 34078 1 73 . 1 1 8 8 LYS HB2 H 1 0.939 0.020 . 2 . . . . A 8 LYS HB2 . 34078 1 74 . 1 1 8 8 LYS HB3 H 1 0.868 0.020 . 2 . . . . A 8 LYS HB3 . 34078 1 75 . 1 1 8 8 LYS HG2 H 1 0.672 0.020 . 2 . . . . A 8 LYS HG2 . 34078 1 76 . 1 1 8 8 LYS HG3 H 1 0.672 0.020 . 2 . . . . A 8 LYS HG3 . 34078 1 77 . 1 1 8 8 LYS HD2 H 1 1.047 0.020 . 2 . . . . A 8 LYS HD2 . 34078 1 78 . 1 1 8 8 LYS HD3 H 1 0.917 0.020 . 2 . . . . A 8 LYS HD3 . 34078 1 79 . 1 1 8 8 LYS HE2 H 1 2.581 0.020 . 2 . . . . A 8 LYS HE2 . 34078 1 80 . 1 1 8 8 LYS HE3 H 1 2.581 0.020 . 2 . . . . A 8 LYS HE3 . 34078 1 81 . 1 1 8 8 LYS CB C 13 32.428 0.400 . 1 . . . . A 8 LYS CB . 34078 1 82 . 1 1 8 8 LYS CG C 13 22.770 0.400 . 1 . . . . A 8 LYS CG . 34078 1 83 . 1 1 8 8 LYS CD C 13 28.905 0.400 . 1 . . . . A 8 LYS CD . 34078 1 84 . 1 1 8 8 LYS CE C 13 41.415 0.400 . 1 . . . . A 8 LYS CE . 34078 1 85 . 1 1 8 8 LYS N N 15 123.264 0.400 . 1 . . . . A 8 LYS N . 34078 1 86 . 1 1 9 9 PRO HA H 1 4.345 0.020 . 1 . . . . A 9 PRO HA . 34078 1 87 . 1 1 9 9 PRO HB2 H 1 1.352 0.020 . 2 . . . . A 9 PRO HB2 . 34078 1 88 . 1 1 9 9 PRO HB3 H 1 1.218 0.020 . 2 . . . . A 9 PRO HB3 . 34078 1 89 . 1 1 9 9 PRO HG2 H 1 1.841 0.020 . 2 . . . . A 9 PRO HG2 . 34078 1 90 . 1 1 9 9 PRO HG3 H 1 1.954 0.020 . 2 . . . . A 9 PRO HG3 . 34078 1 91 . 1 1 9 9 PRO HD2 H 1 3.746 0.020 . 2 . . . . A 9 PRO HD2 . 34078 1 92 . 1 1 9 9 PRO HD3 H 1 3.388 0.020 . 2 . . . . A 9 PRO HD3 . 34078 1 93 . 1 1 9 9 PRO CB C 13 30.571 0.400 . 1 . . . . A 9 PRO CB . 34078 1 94 . 1 1 9 9 PRO CG C 13 27.684 0.400 . 1 . . . . A 9 PRO CG . 34078 1 95 . 1 1 9 9 PRO CD C 13 49.840 0.400 . 1 . . . . A 9 PRO CD . 34078 1 96 . 1 1 10 10 HIS H H 1 7.711 0.020 . 1 . . . . A 10 HIS H . 34078 1 97 . 1 1 10 10 HIS HA H 1 4.436 0.020 . 1 . . . . A 10 HIS HA . 34078 1 98 . 1 1 10 10 HIS HB2 H 1 2.798 0.020 . 2 . . . . A 10 HIS HB2 . 34078 1 99 . 1 1 10 10 HIS HB3 H 1 2.341 0.020 . 2 . . . . A 10 HIS HB3 . 34078 1 100 . 1 1 10 10 HIS HD2 H 1 7.381 0.020 . 1 . . . . A 10 HIS HD2 . 34078 1 101 . 1 1 10 10 HIS HE1 H 1 8.650 0.020 . 1 . . . . A 10 HIS HE1 . 34078 1 102 . 1 1 10 10 HIS CB C 13 26.642 0.400 . 1 . . . . A 10 HIS CB . 34078 1 103 . 1 1 10 10 HIS CD2 C 13 119.723 0.400 . 1 . . . . A 10 HIS CD2 . 34078 1 104 . 1 1 10 10 HIS CE1 C 13 135.761 0.400 . 1 . . . . A 10 HIS CE1 . 34078 1 105 . 1 1 10 10 HIS N N 15 123.337 0.400 . 1 . . . . A 10 HIS N . 34078 1 106 . 1 1 11 11 ASN H H 1 8.994 0.020 . 1 . . . . A 11 ASN H . 34078 1 107 . 1 1 11 11 ASN HA H 1 4.139 0.020 . 1 . . . . A 11 ASN HA . 34078 1 108 . 1 1 11 11 ASN HB2 H 1 3.914 0.020 . 2 . . . . A 11 ASN HB2 . 34078 1 109 . 1 1 11 11 ASN HB3 H 1 2.216 0.020 . 2 . . . . A 11 ASN HB3 . 34078 1 110 . 1 1 11 11 ASN HD21 H 1 6.806 0.020 . 2 . . . . A 11 ASN HD21 . 34078 1 111 . 1 1 11 11 ASN HD22 H 1 6.551 0.020 . 2 . . . . A 11 ASN HD22 . 34078 1 112 . 1 1 11 11 ASN CB C 13 37.150 0.400 . 1 . . . . A 11 ASN CB . 34078 1 113 . 1 1 11 11 ASN N N 15 121.969 0.400 . 1 . . . . A 11 ASN N . 34078 1 114 . 1 1 11 11 ASN ND2 N 15 108.196 0.400 . 1 . . . . A 11 ASN ND2 . 34078 1 115 . 1 1 12 12 CYS H H 1 8.055 0.020 . 1 . . . . A 12 CYS H . 34078 1 116 . 1 1 12 12 CYS HA H 1 4.905 0.020 . 1 . . . . A 12 CYS HA . 34078 1 117 . 1 1 12 12 CYS HB2 H 1 3.180 0.020 . 2 . . . . A 12 CYS HB2 . 34078 1 118 . 1 1 12 12 CYS HB3 H 1 2.405 0.020 . 2 . . . . A 12 CYS HB3 . 34078 1 119 . 1 1 12 12 CYS CB C 13 45.161 0.400 . 1 . . . . A 12 CYS CB . 34078 1 120 . 1 1 12 12 CYS N N 15 112.225 0.400 . 1 . . . . A 12 CYS N . 34078 1 121 . 1 1 13 13 VAL H H 1 7.915 0.020 . 1 . . . . A 13 VAL H . 34078 1 122 . 1 1 13 13 VAL HA H 1 4.687 0.020 . 1 . . . . A 13 VAL HA . 34078 1 123 . 1 1 13 13 VAL HB H 1 2.573 0.020 . 1 . . . . A 13 VAL HB . 34078 1 124 . 1 1 13 13 VAL HG11 H 1 0.732 0.020 . 2 . . . . A 13 VAL HG11 . 34078 1 125 . 1 1 13 13 VAL HG12 H 1 0.732 0.020 . 2 . . . . A 13 VAL HG12 . 34078 1 126 . 1 1 13 13 VAL HG13 H 1 0.732 0.020 . 2 . . . . A 13 VAL HG13 . 34078 1 127 . 1 1 13 13 VAL HG21 H 1 0.495 0.020 . 2 . . . . A 13 VAL HG21 . 34078 1 128 . 1 1 13 13 VAL HG22 H 1 0.495 0.020 . 2 . . . . A 13 VAL HG22 . 34078 1 129 . 1 1 13 13 VAL HG23 H 1 0.495 0.020 . 2 . . . . A 13 VAL HG23 . 34078 1 130 . 1 1 13 13 VAL CB C 13 31.592 0.400 . 1 . . . . A 13 VAL CB . 34078 1 131 . 1 1 13 13 VAL CG1 C 13 17.028 0.400 . 2 . . . . A 13 VAL CG1 . 34078 1 132 . 1 1 13 13 VAL CG2 C 13 21.945 0.400 . 2 . . . . A 13 VAL CG2 . 34078 1 133 . 1 1 13 13 VAL N N 15 112.169 0.400 . 1 . . . . A 13 VAL N . 34078 1 134 . 1 1 14 14 TYR H H 1 8.790 0.020 . 1 . . . . A 14 TYR H . 34078 1 135 . 1 1 14 14 TYR HA H 1 4.452 0.020 . 1 . . . . A 14 TYR HA . 34078 1 136 . 1 1 14 14 TYR HB2 H 1 2.865 0.020 . 2 . . . . A 14 TYR HB2 . 34078 1 137 . 1 1 14 14 TYR HB3 H 1 2.744 0.020 . 2 . . . . A 14 TYR HB3 . 34078 1 138 . 1 1 14 14 TYR HD1 H 1 7.212 0.020 . 1 . . . . A 14 TYR HD1 . 34078 1 139 . 1 1 14 14 TYR HD2 H 1 7.212 0.020 . 1 . . . . A 14 TYR HD2 . 34078 1 140 . 1 1 14 14 TYR HE1 H 1 6.597 0.020 . 1 . . . . A 14 TYR HE1 . 34078 1 141 . 1 1 14 14 TYR HE2 H 1 6.597 0.020 . 1 . . . . A 14 TYR HE2 . 34078 1 142 . 1 1 14 14 TYR CB C 13 37.586 0.400 . 1 . . . . A 14 TYR CB . 34078 1 143 . 1 1 14 14 TYR CD1 C 13 133.621 0.400 . 3 . . . . A 14 TYR CD1 . 34078 1 144 . 1 1 14 14 TYR CE1 C 13 116.904 0.400 . 3 . . . . A 14 TYR CE1 . 34078 1 145 . 1 1 14 14 TYR N N 15 119.600 0.400 . 1 . . . . A 14 TYR N . 34078 1 146 . 1 1 15 15 GLU H H 1 8.233 0.020 . 1 . . . . A 15 GLU H . 34078 1 147 . 1 1 15 15 GLU HA H 1 4.666 0.020 . 1 . . . . A 15 GLU HA . 34078 1 148 . 1 1 15 15 GLU HB2 H 1 2.040 0.020 . 2 . . . . A 15 GLU HB2 . 34078 1 149 . 1 1 15 15 GLU HB3 H 1 1.954 0.020 . 2 . . . . A 15 GLU HB3 . 34078 1 150 . 1 1 15 15 GLU HG2 H 1 2.502 0.020 . 2 . . . . A 15 GLU HG2 . 34078 1 151 . 1 1 15 15 GLU HG3 H 1 2.349 0.020 . 2 . . . . A 15 GLU HG3 . 34078 1 152 . 1 1 15 15 GLU CB C 13 28.717 0.400 . 1 . . . . A 15 GLU CB . 34078 1 153 . 1 1 15 15 GLU CG C 13 33.620 0.400 . 1 . . . . A 15 GLU CG . 34078 1 154 . 1 1 15 15 GLU N N 15 122.970 0.400 . 1 . . . . A 15 GLU N . 34078 1 155 . 1 1 16 16 CYS H H 1 7.280 0.020 . 1 . . . . A 16 CYS H . 34078 1 156 . 1 1 16 16 CYS HA H 1 4.741 0.020 . 1 . . . . A 16 CYS HA . 34078 1 157 . 1 1 16 16 CYS HB2 H 1 3.415 0.020 . 2 . . . . A 16 CYS HB2 . 34078 1 158 . 1 1 16 16 CYS HB3 H 1 3.240 0.020 . 2 . . . . A 16 CYS HB3 . 34078 1 159 . 1 1 16 16 CYS CB C 13 46.831 0.400 . 1 . . . . A 16 CYS CB . 34078 1 160 . 1 1 16 16 CYS N N 15 116.362 0.400 . 1 . . . . A 16 CYS N . 34078 1 161 . 1 1 17 17 TYR H H 1 8.455 0.020 . 1 . . . . A 17 TYR H . 34078 1 162 . 1 1 17 17 TYR HA H 1 4.652 0.020 . 1 . . . . A 17 TYR HA . 34078 1 163 . 1 1 17 17 TYR HB2 H 1 3.227 0.020 . 2 . . . . A 17 TYR HB2 . 34078 1 164 . 1 1 17 17 TYR HB3 H 1 2.711 0.020 . 2 . . . . A 17 TYR HB3 . 34078 1 165 . 1 1 17 17 TYR HD1 H 1 7.070 0.020 . 1 . . . . A 17 TYR HD1 . 34078 1 166 . 1 1 17 17 TYR HD2 H 1 7.070 0.020 . 1 . . . . A 17 TYR HD2 . 34078 1 167 . 1 1 17 17 TYR HE1 H 1 6.753 0.020 . 1 . . . . A 17 TYR HE1 . 34078 1 168 . 1 1 17 17 TYR HE2 H 1 6.753 0.020 . 1 . . . . A 17 TYR HE2 . 34078 1 169 . 1 1 17 17 TYR CB C 13 40.067 0.400 . 1 . . . . A 17 TYR CB . 34078 1 170 . 1 1 17 17 TYR CD1 C 13 132.645 0.400 . 3 . . . . A 17 TYR CD1 . 34078 1 171 . 1 1 17 17 TYR CE1 C 13 117.378 0.400 . 3 . . . . A 17 TYR CE1 . 34078 1 172 . 1 1 17 17 TYR N N 15 116.643 0.400 . 1 . . . . A 17 TYR N . 34078 1 173 . 1 1 18 18 ASN H H 1 7.762 0.020 . 1 . . . . A 18 ASN H . 34078 1 174 . 1 1 18 18 ASN HA H 1 5.201 0.020 . 1 . . . . A 18 ASN HA . 34078 1 175 . 1 1 18 18 ASN HB2 H 1 3.093 0.020 . 2 . . . . A 18 ASN HB2 . 34078 1 176 . 1 1 18 18 ASN HB3 H 1 2.888 0.020 . 2 . . . . A 18 ASN HB3 . 34078 1 177 . 1 1 18 18 ASN HD21 H 1 7.773 0.020 . 2 . . . . A 18 ASN HD21 . 34078 1 178 . 1 1 18 18 ASN HD22 H 1 7.106 0.020 . 2 . . . . A 18 ASN HD22 . 34078 1 179 . 1 1 18 18 ASN N N 15 116.814 0.400 . 1 . . . . A 18 ASN N . 34078 1 180 . 1 1 18 18 ASN ND2 N 15 112.342 0.400 . 1 . . . . A 18 ASN ND2 . 34078 1 181 . 1 1 19 19 PRO HA H 1 4.449 0.020 . 1 . . . . A 19 PRO HA . 34078 1 182 . 1 1 19 19 PRO HB2 H 1 2.419 0.020 . 2 . . . . A 19 PRO HB2 . 34078 1 183 . 1 1 19 19 PRO HB3 H 1 2.164 0.020 . 2 . . . . A 19 PRO HB3 . 34078 1 184 . 1 1 19 19 PRO HG2 H 1 2.096 0.020 . 2 . . . . A 19 PRO HG2 . 34078 1 185 . 1 1 19 19 PRO HG3 H 1 2.096 0.020 . 2 . . . . A 19 PRO HG3 . 34078 1 186 . 1 1 19 19 PRO HD2 H 1 4.068 0.020 . 2 . . . . A 19 PRO HD2 . 34078 1 187 . 1 1 19 19 PRO HD3 H 1 3.839 0.020 . 2 . . . . A 19 PRO HD3 . 34078 1 188 . 1 1 19 19 PRO CB C 13 33.642 0.400 . 1 . . . . A 19 PRO CB . 34078 1 189 . 1 1 19 19 PRO CG C 13 26.812 0.400 . 1 . . . . A 19 PRO CG . 34078 1 190 . 1 1 19 19 PRO CD C 13 50.957 0.400 . 1 . . . . A 19 PRO CD . 34078 1 191 . 1 1 20 20 LYS H H 1 8.066 0.020 . 1 . . . . A 20 LYS H . 34078 1 192 . 1 1 20 20 LYS HA H 1 4.623 0.020 . 1 . . . . A 20 LYS HA . 34078 1 193 . 1 1 20 20 LYS HB2 H 1 2.046 0.020 . 2 . . . . A 20 LYS HB2 . 34078 1 194 . 1 1 20 20 LYS HB3 H 1 1.779 0.020 . 2 . . . . A 20 LYS HB3 . 34078 1 195 . 1 1 20 20 LYS HG2 H 1 1.512 0.020 . 2 . . . . A 20 LYS HG2 . 34078 1 196 . 1 1 20 20 LYS HG3 H 1 1.461 0.020 . 2 . . . . A 20 LYS HG3 . 34078 1 197 . 1 1 20 20 LYS HD2 H 1 1.730 0.020 . 2 . . . . A 20 LYS HD2 . 34078 1 198 . 1 1 20 20 LYS HD3 H 1 1.730 0.020 . 2 . . . . A 20 LYS HD3 . 34078 1 199 . 1 1 20 20 LYS HE2 H 1 3.032 0.020 . 2 . . . . A 20 LYS HE2 . 34078 1 200 . 1 1 20 20 LYS HE3 H 1 3.032 0.020 . 2 . . . . A 20 LYS HE3 . 34078 1 201 . 1 1 20 20 LYS CB C 13 32.283 0.400 . 1 . . . . A 20 LYS CB . 34078 1 202 . 1 1 20 20 LYS CG C 13 23.107 0.400 . 1 . . . . A 20 LYS CG . 34078 1 203 . 1 1 20 20 LYS CD C 13 28.486 0.400 . 1 . . . . A 20 LYS CD . 34078 1 204 . 1 1 20 20 LYS CE C 13 41.807 0.400 . 1 . . . . A 20 LYS CE . 34078 1 205 . 1 1 20 20 LYS N N 15 117.307 0.400 . 1 . . . . A 20 LYS N . 34078 1 206 . 1 1 21 21 GLY H H 1 7.831 0.020 . 1 . . . . A 21 GLY H . 34078 1 207 . 1 1 21 21 GLY HA2 H 1 4.243 0.020 . 2 . . . . A 21 GLY HA2 . 34078 1 208 . 1 1 21 21 GLY HA3 H 1 4.289 0.020 . 2 . . . . A 21 GLY HA3 . 34078 1 209 . 1 1 21 21 GLY CA C 13 44.722 0.400 . 1 . . . . A 21 GLY CA . 34078 1 210 . 1 1 21 21 GLY N N 15 107.459 0.400 . 1 . . . . A 21 GLY N . 34078 1 211 . 1 1 22 22 SER H H 1 8.631 0.020 . 1 . . . . A 22 SER H . 34078 1 212 . 1 1 22 22 SER HA H 1 4.660 0.020 . 1 . . . . A 22 SER HA . 34078 1 213 . 1 1 22 22 SER HB2 H 1 4.146 0.020 . 2 . . . . A 22 SER HB2 . 34078 1 214 . 1 1 22 22 SER HB3 H 1 3.958 0.020 . 2 . . . . A 22 SER HB3 . 34078 1 215 . 1 1 22 22 SER CB C 13 64.210 0.400 . 1 . . . . A 22 SER CB . 34078 1 216 . 1 1 22 22 SER N N 15 114.816 0.400 . 1 . . . . A 22 SER N . 34078 1 217 . 1 1 23 23 TYR H H 1 8.016 0.020 . 1 . . . . A 23 TYR H . 34078 1 218 . 1 1 23 23 TYR HA H 1 4.318 0.020 . 1 . . . . A 23 TYR HA . 34078 1 219 . 1 1 23 23 TYR HB2 H 1 2.845 0.020 . 2 . . . . A 23 TYR HB2 . 34078 1 220 . 1 1 23 23 TYR HB3 H 1 3.488 0.020 . 2 . . . . A 23 TYR HB3 . 34078 1 221 . 1 1 23 23 TYR HD1 H 1 7.123 0.020 . 1 . . . . A 23 TYR HD1 . 34078 1 222 . 1 1 23 23 TYR HD2 H 1 7.123 0.020 . 1 . . . . A 23 TYR HD2 . 34078 1 223 . 1 1 23 23 TYR HE1 H 1 6.825 0.020 . 1 . . . . A 23 TYR HE1 . 34078 1 224 . 1 1 23 23 TYR HE2 H 1 6.825 0.020 . 1 . . . . A 23 TYR HE2 . 34078 1 225 . 1 1 23 23 TYR CB C 13 38.745 0.400 . 1 . . . . A 23 TYR CB . 34078 1 226 . 1 1 23 23 TYR CD1 C 13 132.638 0.400 . 3 . . . . A 23 TYR CD1 . 34078 1 227 . 1 1 23 23 TYR CE1 C 13 117.862 0.400 . 3 . . . . A 23 TYR CE1 . 34078 1 228 . 1 1 23 23 TYR N N 15 123.445 0.400 . 1 . . . . A 23 TYR N . 34078 1 229 . 1 1 24 24 CYS H H 1 9.342 0.020 . 1 . . . . A 24 CYS H . 34078 1 230 . 1 1 24 24 CYS HA H 1 4.134 0.020 . 1 . . . . A 24 CYS HA . 34078 1 231 . 1 1 24 24 CYS HB2 H 1 2.546 0.020 . 2 . . . . A 24 CYS HB2 . 34078 1 232 . 1 1 24 24 CYS HB3 H 1 2.546 0.020 . 2 . . . . A 24 CYS HB3 . 34078 1 233 . 1 1 24 24 CYS CB C 13 38.548 0.400 . 1 . . . . A 24 CYS CB . 34078 1 234 . 1 1 24 24 CYS N N 15 115.675 0.400 . 1 . . . . A 24 CYS N . 34078 1 235 . 1 1 25 25 ASN H H 1 8.639 0.020 . 1 . . . . A 25 ASN H . 34078 1 236 . 1 1 25 25 ASN HA H 1 3.955 0.020 . 1 . . . . A 25 ASN HA . 34078 1 237 . 1 1 25 25 ASN HB2 H 1 3.033 0.020 . 2 . . . . A 25 ASN HB2 . 34078 1 238 . 1 1 25 25 ASN HB3 H 1 2.738 0.020 . 2 . . . . A 25 ASN HB3 . 34078 1 239 . 1 1 25 25 ASN HD21 H 1 7.677 0.020 . 2 . . . . A 25 ASN HD21 . 34078 1 240 . 1 1 25 25 ASN HD22 H 1 6.931 0.020 . 2 . . . . A 25 ASN HD22 . 34078 1 241 . 1 1 25 25 ASN CB C 13 39.081 0.400 . 1 . . . . A 25 ASN CB . 34078 1 242 . 1 1 25 25 ASN N N 15 122.328 0.400 . 1 . . . . A 25 ASN N . 34078 1 243 . 1 1 25 25 ASN ND2 N 15 114.066 0.400 . 1 . . . . A 25 ASN ND2 . 34078 1 244 . 1 1 26 26 ASP H H 1 8.579 0.020 . 1 . . . . A 26 ASP H . 34078 1 245 . 1 1 26 26 ASP HA H 1 4.200 0.020 . 1 . . . . A 26 ASP HA . 34078 1 246 . 1 1 26 26 ASP HB2 H 1 2.921 0.020 . 2 . . . . A 26 ASP HB2 . 34078 1 247 . 1 1 26 26 ASP HB3 H 1 2.729 0.020 . 2 . . . . A 26 ASP HB3 . 34078 1 248 . 1 1 26 26 ASP CB C 13 37.516 0.400 . 1 . . . . A 26 ASP CB . 34078 1 249 . 1 1 26 26 ASP N N 15 120.979 0.400 . 1 . . . . A 26 ASP N . 34078 1 250 . 1 1 27 27 LEU H H 1 8.034 0.020 . 1 . . . . A 27 LEU H . 34078 1 251 . 1 1 27 27 LEU HA H 1 3.807 0.020 . 1 . . . . A 27 LEU HA . 34078 1 252 . 1 1 27 27 LEU HB2 H 1 1.334 0.020 . 2 . . . . A 27 LEU HB2 . 34078 1 253 . 1 1 27 27 LEU HB3 H 1 0.930 0.020 . 2 . . . . A 27 LEU HB3 . 34078 1 254 . 1 1 27 27 LEU HG H 1 0.845 0.020 . 1 . . . . A 27 LEU HG . 34078 1 255 . 1 1 27 27 LEU HD11 H 1 0.230 0.020 . 2 . . . . A 27 LEU HD11 . 34078 1 256 . 1 1 27 27 LEU HD12 H 1 0.230 0.020 . 2 . . . . A 27 LEU HD12 . 34078 1 257 . 1 1 27 27 LEU HD13 H 1 0.230 0.020 . 2 . . . . A 27 LEU HD13 . 34078 1 258 . 1 1 27 27 LEU HD21 H 1 -0.035 0.020 . 2 . . . . A 27 LEU HD21 . 34078 1 259 . 1 1 27 27 LEU HD22 H 1 -0.035 0.020 . 2 . . . . A 27 LEU HD22 . 34078 1 260 . 1 1 27 27 LEU HD23 H 1 -0.035 0.020 . 2 . . . . A 27 LEU HD23 . 34078 1 261 . 1 1 27 27 LEU CB C 13 42.217 0.400 . 1 . . . . A 27 LEU CB . 34078 1 262 . 1 1 27 27 LEU CG C 13 26.557 0.400 . 1 . . . . A 27 LEU CG . 34078 1 263 . 1 1 27 27 LEU CD1 C 13 22.113 0.400 . 2 . . . . A 27 LEU CD1 . 34078 1 264 . 1 1 27 27 LEU CD2 C 13 25.722 0.400 . 2 . . . . A 27 LEU CD2 . 34078 1 265 . 1 1 27 27 LEU N N 15 121.946 0.400 . 1 . . . . A 27 LEU N . 34078 1 266 . 1 1 28 28 CYS H H 1 8.409 0.020 . 1 . . . . A 28 CYS H . 34078 1 267 . 1 1 28 28 CYS HA H 1 3.991 0.020 . 1 . . . . A 28 CYS HA . 34078 1 268 . 1 1 28 28 CYS HB2 H 1 2.567 0.020 . 2 . . . . A 28 CYS HB2 . 34078 1 269 . 1 1 28 28 CYS HB3 H 1 2.567 0.020 . 2 . . . . A 28 CYS HB3 . 34078 1 270 . 1 1 28 28 CYS CB C 13 35.782 0.400 . 1 . . . . A 28 CYS CB . 34078 1 271 . 1 1 28 28 CYS N N 15 116.265 0.400 . 1 . . . . A 28 CYS N . 34078 1 272 . 1 1 29 29 THR H H 1 8.653 0.020 . 1 . . . . A 29 THR H . 34078 1 273 . 1 1 29 29 THR HA H 1 4.305 0.020 . 1 . . . . A 29 THR HA . 34078 1 274 . 1 1 29 29 THR HB H 1 4.202 0.020 . 1 . . . . A 29 THR HB . 34078 1 275 . 1 1 29 29 THR HG1 H 1 4.756 0.020 . 1 . . . . A 29 THR HG1 . 34078 1 276 . 1 1 29 29 THR HG21 H 1 1.160 0.020 . 1 . . . . A 29 THR HG21 . 34078 1 277 . 1 1 29 29 THR HG22 H 1 1.160 0.020 . 1 . . . . A 29 THR HG22 . 34078 1 278 . 1 1 29 29 THR HG23 H 1 1.160 0.020 . 1 . . . . A 29 THR HG23 . 34078 1 279 . 1 1 29 29 THR CB C 13 68.692 0.400 . 1 . . . . A 29 THR CB . 34078 1 280 . 1 1 29 29 THR CG2 C 13 21.078 0.400 . 1 . . . . A 29 THR CG2 . 34078 1 281 . 1 1 29 29 THR N N 15 114.357 0.400 . 1 . . . . A 29 THR N . 34078 1 282 . 1 1 30 30 GLU H H 1 8.405 0.020 . 1 . . . . A 30 GLU H . 34078 1 283 . 1 1 30 30 GLU HA H 1 4.230 0.020 . 1 . . . . A 30 GLU HA . 34078 1 284 . 1 1 30 30 GLU HB2 H 1 2.276 0.020 . 2 . . . . A 30 GLU HB2 . 34078 1 285 . 1 1 30 30 GLU HB3 H 1 2.112 0.020 . 2 . . . . A 30 GLU HB3 . 34078 1 286 . 1 1 30 30 GLU HG2 H 1 2.609 0.020 . 2 . . . . A 30 GLU HG2 . 34078 1 287 . 1 1 30 30 GLU HG3 H 1 2.526 0.020 . 2 . . . . A 30 GLU HG3 . 34078 1 288 . 1 1 30 30 GLU CB C 13 26.760 0.400 . 1 . . . . A 30 GLU CB . 34078 1 289 . 1 1 30 30 GLU CG C 13 33.043 0.400 . 1 . . . . A 30 GLU CG . 34078 1 290 . 1 1 30 30 GLU N N 15 124.905 0.400 . 1 . . . . A 30 GLU N . 34078 1 291 . 1 1 31 31 ASN H H 1 7.104 0.020 . 1 . . . . A 31 ASN H . 34078 1 292 . 1 1 31 31 ASN HA H 1 4.671 0.020 . 1 . . . . A 31 ASN HA . 34078 1 293 . 1 1 31 31 ASN HB2 H 1 2.996 0.020 . 2 . . . . A 31 ASN HB2 . 34078 1 294 . 1 1 31 31 ASN HB3 H 1 2.399 0.020 . 2 . . . . A 31 ASN HB3 . 34078 1 295 . 1 1 31 31 ASN HD21 H 1 7.675 0.020 . 2 . . . . A 31 ASN HD21 . 34078 1 296 . 1 1 31 31 ASN HD22 H 1 7.294 0.020 . 2 . . . . A 31 ASN HD22 . 34078 1 297 . 1 1 31 31 ASN CB C 13 40.895 0.400 . 1 . . . . A 31 ASN CB . 34078 1 298 . 1 1 31 31 ASN N N 15 115.519 0.400 . 1 . . . . A 31 ASN N . 34078 1 299 . 1 1 31 31 ASN ND2 N 15 115.895 0.400 . 1 . . . . A 31 ASN ND2 . 34078 1 300 . 1 1 32 32 GLY H H 1 7.720 0.020 . 1 . . . . A 32 GLY H . 34078 1 301 . 1 1 32 32 GLY HA2 H 1 4.198 0.020 . 2 . . . . A 32 GLY HA2 . 34078 1 302 . 1 1 32 32 GLY HA3 H 1 3.784 0.020 . 2 . . . . A 32 GLY HA3 . 34078 1 303 . 1 1 32 32 GLY CA C 13 45.200 0.400 . 1 . . . . A 32 GLY CA . 34078 1 304 . 1 1 32 32 GLY N N 15 105.086 0.400 . 1 . . . . A 32 GLY N . 34078 1 305 . 1 1 33 33 ALA H H 1 7.936 0.020 . 1 . . . . A 33 ALA H . 34078 1 306 . 1 1 33 33 ALA HA H 1 4.737 0.020 . 1 . . . . A 33 ALA HA . 34078 1 307 . 1 1 33 33 ALA HB1 H 1 1.229 0.020 . 1 . . . . A 33 ALA HB1 . 34078 1 308 . 1 1 33 33 ALA HB2 H 1 1.229 0.020 . 1 . . . . A 33 ALA HB2 . 34078 1 309 . 1 1 33 33 ALA HB3 H 1 1.229 0.020 . 1 . . . . A 33 ALA HB3 . 34078 1 310 . 1 1 33 33 ALA CB C 13 19.572 0.400 . 1 . . . . A 33 ALA CB . 34078 1 311 . 1 1 33 33 ALA N N 15 120.452 0.400 . 1 . . . . A 33 ALA N . 34078 1 312 . 1 1 34 34 GLU H H 1 8.027 0.020 . 1 . . . . A 34 GLU H . 34078 1 313 . 1 1 34 34 GLU HA H 1 4.096 0.020 . 1 . . . . A 34 GLU HA . 34078 1 314 . 1 1 34 34 GLU HB2 H 1 2.001 0.020 . 2 . . . . A 34 GLU HB2 . 34078 1 315 . 1 1 34 34 GLU HB3 H 1 1.911 0.020 . 2 . . . . A 34 GLU HB3 . 34078 1 316 . 1 1 34 34 GLU HG2 H 1 2.494 0.020 . 2 . . . . A 34 GLU HG2 . 34078 1 317 . 1 1 34 34 GLU HG3 H 1 2.583 0.020 . 2 . . . . A 34 GLU HG3 . 34078 1 318 . 1 1 34 34 GLU CB C 13 29.352 0.400 . 1 . . . . A 34 GLU CB . 34078 1 319 . 1 1 34 34 GLU CG C 13 33.324 0.400 . 1 . . . . A 34 GLU CG . 34078 1 320 . 1 1 34 34 GLU N N 15 117.824 0.400 . 1 . . . . A 34 GLU N . 34078 1 321 . 1 1 35 35 SER H H 1 7.587 0.020 . 1 . . . . A 35 SER H . 34078 1 322 . 1 1 35 35 SER HA H 1 4.534 0.020 . 1 . . . . A 35 SER HA . 34078 1 323 . 1 1 35 35 SER HB2 H 1 4.065 0.020 . 2 . . . . A 35 SER HB2 . 34078 1 324 . 1 1 35 35 SER HB3 H 1 4.016 0.020 . 2 . . . . A 35 SER HB3 . 34078 1 325 . 1 1 35 35 SER CA C 13 57.049 0.400 . 1 . . . . A 35 SER CA . 34078 1 326 . 1 1 35 35 SER CB C 13 63.496 0.400 . 1 . . . . A 35 SER CB . 34078 1 327 . 1 1 35 35 SER N N 15 106.621 0.400 . 1 . . . . A 35 SER N . 34078 1 328 . 1 1 36 36 GLY H H 1 8.736 0.020 . 1 . . . . A 36 GLY H . 34078 1 329 . 1 1 36 36 GLY HA2 H 1 4.720 0.020 . 2 . . . . A 36 GLY HA2 . 34078 1 330 . 1 1 36 36 GLY HA3 H 1 4.442 0.020 . 2 . . . . A 36 GLY HA3 . 34078 1 331 . 1 1 36 36 GLY CA C 13 46.588 0.400 . 1 . . . . A 36 GLY CA . 34078 1 332 . 1 1 36 36 GLY N N 15 106.497 0.400 . 1 . . . . A 36 GLY N . 34078 1 333 . 1 1 37 37 TYR H H 1 8.935 0.020 . 1 . . . . A 37 TYR H . 34078 1 334 . 1 1 37 37 TYR HA H 1 4.979 0.020 . 1 . . . . A 37 TYR HA . 34078 1 335 . 1 1 37 37 TYR HB2 H 1 3.291 0.020 . 2 . . . . A 37 TYR HB2 . 34078 1 336 . 1 1 37 37 TYR HB3 H 1 3.202 0.020 . 2 . . . . A 37 TYR HB3 . 34078 1 337 . 1 1 37 37 TYR HD1 H 1 6.963 0.020 . 1 . . . . A 37 TYR HD1 . 34078 1 338 . 1 1 37 37 TYR HD2 H 1 6.963 0.020 . 1 . . . . A 37 TYR HD2 . 34078 1 339 . 1 1 37 37 TYR HE1 H 1 6.754 0.020 . 1 . . . . A 37 TYR HE1 . 34078 1 340 . 1 1 37 37 TYR HE2 H 1 6.754 0.020 . 1 . . . . A 37 TYR HE2 . 34078 1 341 . 1 1 37 37 TYR CB C 13 39.897 0.400 . 1 . . . . A 37 TYR CB . 34078 1 342 . 1 1 37 37 TYR CD1 C 13 133.227 0.400 . 3 . . . . A 37 TYR CD1 . 34078 1 343 . 1 1 37 37 TYR CE1 C 13 117.191 0.400 . 3 . . . . A 37 TYR CE1 . 34078 1 344 . 1 1 37 37 TYR N N 15 113.081 0.400 . 1 . . . . A 37 TYR N . 34078 1 345 . 1 1 38 38 CYS H H 1 9.242 0.020 . 1 . . . . A 38 CYS H . 34078 1 346 . 1 1 38 38 CYS HA H 1 5.051 0.020 . 1 . . . . A 38 CYS HA . 34078 1 347 . 1 1 38 38 CYS HB2 H 1 3.380 0.020 . 2 . . . . A 38 CYS HB2 . 34078 1 348 . 1 1 38 38 CYS HB3 H 1 2.949 0.020 . 2 . . . . A 38 CYS HB3 . 34078 1 349 . 1 1 38 38 CYS CB C 13 39.199 0.400 . 1 . . . . A 38 CYS CB . 34078 1 350 . 1 1 38 38 CYS N N 15 119.850 0.400 . 1 . . . . A 38 CYS N . 34078 1 351 . 1 1 39 39 GLN H H 1 9.042 0.020 . 1 . . . . A 39 GLN H . 34078 1 352 . 1 1 39 39 GLN HA H 1 4.665 0.020 . 1 . . . . A 39 GLN HA . 34078 1 353 . 1 1 39 39 GLN HB2 H 1 2.660 0.020 . 2 . . . . A 39 GLN HB2 . 34078 1 354 . 1 1 39 39 GLN HB3 H 1 1.981 0.020 . 2 . . . . A 39 GLN HB3 . 34078 1 355 . 1 1 39 39 GLN HG2 H 1 2.167 0.020 . 2 . . . . A 39 GLN HG2 . 34078 1 356 . 1 1 39 39 GLN HG3 H 1 2.427 0.020 . 2 . . . . A 39 GLN HG3 . 34078 1 357 . 1 1 39 39 GLN HE21 H 1 7.032 0.020 . 2 . . . . A 39 GLN HE21 . 34078 1 358 . 1 1 39 39 GLN HE22 H 1 6.395 0.020 . 2 . . . . A 39 GLN HE22 . 34078 1 359 . 1 1 39 39 GLN CB C 13 30.096 0.400 . 1 . . . . A 39 GLN CB . 34078 1 360 . 1 1 39 39 GLN CG C 13 32.152 0.400 . 1 . . . . A 39 GLN CG . 34078 1 361 . 1 1 39 39 GLN N N 15 133.492 0.400 . 1 . . . . A 39 GLN N . 34078 1 362 . 1 1 39 39 GLN NE2 N 15 112.520 0.400 . 1 . . . . A 39 GLN NE2 . 34078 1 363 . 1 1 40 40 ILE H H 1 8.216 0.020 . 1 . . . . A 40 ILE H . 34078 1 364 . 1 1 40 40 ILE HA H 1 4.169 0.020 . 1 . . . . A 40 ILE HA . 34078 1 365 . 1 1 40 40 ILE HB H 1 1.957 0.020 . 1 . . . . A 40 ILE HB . 34078 1 366 . 1 1 40 40 ILE HG12 H 1 1.442 0.020 . 2 . . . . A 40 ILE HG12 . 34078 1 367 . 1 1 40 40 ILE HG13 H 1 1.442 0.020 . 2 . . . . A 40 ILE HG13 . 34078 1 368 . 1 1 40 40 ILE HG21 H 1 0.935 0.020 . 1 . . . . A 40 ILE HG21 . 34078 1 369 . 1 1 40 40 ILE HG22 H 1 0.935 0.020 . 1 . . . . A 40 ILE HG22 . 34078 1 370 . 1 1 40 40 ILE HG23 H 1 0.935 0.020 . 1 . . . . A 40 ILE HG23 . 34078 1 371 . 1 1 40 40 ILE HD11 H 1 0.698 0.020 . 1 . . . . A 40 ILE HD11 . 34078 1 372 . 1 1 40 40 ILE HD12 H 1 0.698 0.020 . 1 . . . . A 40 ILE HD12 . 34078 1 373 . 1 1 40 40 ILE HD13 H 1 0.698 0.020 . 1 . . . . A 40 ILE HD13 . 34078 1 374 . 1 1 40 40 ILE CB C 13 36.742 0.400 . 1 . . . . A 40 ILE CB . 34078 1 375 . 1 1 40 40 ILE CG1 C 13 26.387 0.400 . 1 . . . . A 40 ILE CG1 . 34078 1 376 . 1 1 40 40 ILE CG2 C 13 17.038 0.400 . 1 . . . . A 40 ILE CG2 . 34078 1 377 . 1 1 40 40 ILE CD1 C 13 10.644 0.400 . 1 . . . . A 40 ILE CD1 . 34078 1 378 . 1 1 40 40 ILE N N 15 126.700 0.400 . 1 . . . . A 40 ILE N . 34078 1 379 . 1 1 41 41 LEU H H 1 9.015 0.020 . 1 . . . . A 41 LEU H . 34078 1 380 . 1 1 41 41 LEU HA H 1 3.960 0.020 . 1 . . . . A 41 LEU HA . 34078 1 381 . 1 1 41 41 LEU HB2 H 1 1.674 0.020 . 2 . . . . A 41 LEU HB2 . 34078 1 382 . 1 1 41 41 LEU HB3 H 1 1.640 0.020 . 2 . . . . A 41 LEU HB3 . 34078 1 383 . 1 1 41 41 LEU HG H 1 1.713 0.020 . 1 . . . . A 41 LEU HG . 34078 1 384 . 1 1 41 41 LEU HD11 H 1 0.880 0.020 . 2 . . . . A 41 LEU HD11 . 34078 1 385 . 1 1 41 41 LEU HD12 H 1 0.880 0.020 . 2 . . . . A 41 LEU HD12 . 34078 1 386 . 1 1 41 41 LEU HD13 H 1 0.880 0.020 . 2 . . . . A 41 LEU HD13 . 34078 1 387 . 1 1 41 41 LEU HD21 H 1 0.853 0.020 . 2 . . . . A 41 LEU HD21 . 34078 1 388 . 1 1 41 41 LEU HD22 H 1 0.853 0.020 . 2 . . . . A 41 LEU HD22 . 34078 1 389 . 1 1 41 41 LEU HD23 H 1 0.853 0.020 . 2 . . . . A 41 LEU HD23 . 34078 1 390 . 1 1 41 41 LEU CB C 13 41.895 0.400 . 1 . . . . A 41 LEU CB . 34078 1 391 . 1 1 41 41 LEU CD1 C 13 24.708 0.400 . 2 . . . . A 41 LEU CD1 . 34078 1 392 . 1 1 41 41 LEU CD2 C 13 23.017 0.400 . 2 . . . . A 41 LEU CD2 . 34078 1 393 . 1 1 41 41 LEU N N 15 124.205 0.400 . 1 . . . . A 41 LEU N . 34078 1 394 . 1 1 42 42 GLY H H 1 7.380 0.020 . 1 . . . . A 42 GLY H . 34078 1 395 . 1 1 42 42 GLY HA2 H 1 4.264 0.020 . 2 . . . . A 42 GLY HA2 . 34078 1 396 . 1 1 42 42 GLY HA3 H 1 3.905 0.020 . 2 . . . . A 42 GLY HA3 . 34078 1 397 . 1 1 42 42 GLY CA C 13 44.470 0.400 . 1 . . . . A 42 GLY CA . 34078 1 398 . 1 1 42 42 GLY N N 15 104.981 0.400 . 1 . . . . A 42 GLY N . 34078 1 399 . 1 1 43 43 LYS H H 1 8.161 0.020 . 1 . . . . A 43 LYS H . 34078 1 400 . 1 1 43 43 LYS HA H 1 3.831 0.020 . 1 . . . . A 43 LYS HA . 34078 1 401 . 1 1 43 43 LYS HB2 H 1 1.244 0.020 . 2 . . . . A 43 LYS HB2 . 34078 1 402 . 1 1 43 43 LYS HB3 H 1 1.579 0.020 . 2 . . . . A 43 LYS HB3 . 34078 1 403 . 1 1 43 43 LYS HG2 H 1 0.895 0.020 . 2 . . . . A 43 LYS HG2 . 34078 1 404 . 1 1 43 43 LYS HG3 H 1 0.777 0.020 . 2 . . . . A 43 LYS HG3 . 34078 1 405 . 1 1 43 43 LYS HD2 H 1 1.535 0.020 . 2 . . . . A 43 LYS HD2 . 34078 1 406 . 1 1 43 43 LYS HD3 H 1 1.535 0.020 . 2 . . . . A 43 LYS HD3 . 34078 1 407 . 1 1 43 43 LYS HE2 H 1 2.920 0.020 . 2 . . . . A 43 LYS HE2 . 34078 1 408 . 1 1 43 43 LYS HE3 H 1 2.920 0.020 . 2 . . . . A 43 LYS HE3 . 34078 1 409 . 1 1 43 43 LYS CB C 13 32.463 0.400 . 1 . . . . A 43 LYS CB . 34078 1 410 . 1 1 43 43 LYS CG C 13 23.757 0.400 . 1 . . . . A 43 LYS CG . 34078 1 411 . 1 1 43 43 LYS CD C 13 28.683 0.400 . 1 . . . . A 43 LYS CD . 34078 1 412 . 1 1 43 43 LYS CE C 13 41.665 0.400 . 1 . . . . A 43 LYS CE . 34078 1 413 . 1 1 43 43 LYS N N 15 120.634 0.400 . 1 . . . . A 43 LYS N . 34078 1 414 . 1 1 44 44 TYR H H 1 8.268 0.020 . 1 . . . . A 44 TYR H . 34078 1 415 . 1 1 44 44 TYR HA H 1 4.662 0.020 . 1 . . . . A 44 TYR HA . 34078 1 416 . 1 1 44 44 TYR HB2 H 1 3.145 0.020 . 2 . . . . A 44 TYR HB2 . 34078 1 417 . 1 1 44 44 TYR HB3 H 1 2.150 0.020 . 2 . . . . A 44 TYR HB3 . 34078 1 418 . 1 1 44 44 TYR HD1 H 1 6.633 0.020 . 1 . . . . A 44 TYR HD1 . 34078 1 419 . 1 1 44 44 TYR HD2 H 1 6.633 0.020 . 1 . . . . A 44 TYR HD2 . 34078 1 420 . 1 1 44 44 TYR HE1 H 1 6.735 0.020 . 1 . . . . A 44 TYR HE1 . 34078 1 421 . 1 1 44 44 TYR HE2 H 1 6.735 0.020 . 1 . . . . A 44 TYR HE2 . 34078 1 422 . 1 1 44 44 TYR CB C 13 38.056 0.400 . 1 . . . . A 44 TYR CB . 34078 1 423 . 1 1 44 44 TYR CD1 C 13 132.399 0.400 . 3 . . . . A 44 TYR CD1 . 34078 1 424 . 1 1 44 44 TYR CE1 C 13 117.158 0.400 . 3 . . . . A 44 TYR CE1 . 34078 1 425 . 1 1 44 44 TYR N N 15 116.507 0.400 . 1 . . . . A 44 TYR N . 34078 1 426 . 1 1 45 45 GLY H H 1 7.477 0.020 . 1 . . . . A 45 GLY H . 34078 1 427 . 1 1 45 45 GLY HA2 H 1 4.271 0.020 . 2 . . . . A 45 GLY HA2 . 34078 1 428 . 1 1 45 45 GLY HA3 H 1 3.660 0.020 . 2 . . . . A 45 GLY HA3 . 34078 1 429 . 1 1 45 45 GLY CA C 13 44.170 0.400 . 1 . . . . A 45 GLY CA . 34078 1 430 . 1 1 45 45 GLY N N 15 107.810 0.400 . 1 . . . . A 45 GLY N . 34078 1 431 . 1 1 46 46 ASN H H 1 8.727 0.020 . 1 . . . . A 46 ASN H . 34078 1 432 . 1 1 46 46 ASN HA H 1 5.629 0.020 . 1 . . . . A 46 ASN HA . 34078 1 433 . 1 1 46 46 ASN HB2 H 1 3.050 0.020 . 2 . . . . A 46 ASN HB2 . 34078 1 434 . 1 1 46 46 ASN HB3 H 1 2.766 0.020 . 2 . . . . A 46 ASN HB3 . 34078 1 435 . 1 1 46 46 ASN HD21 H 1 7.303 0.020 . 2 . . . . A 46 ASN HD21 . 34078 1 436 . 1 1 46 46 ASN HD22 H 1 6.959 0.020 . 2 . . . . A 46 ASN HD22 . 34078 1 437 . 1 1 46 46 ASN CB C 13 37.474 0.400 . 1 . . . . A 46 ASN CB . 34078 1 438 . 1 1 46 46 ASN N N 15 124.516 0.400 . 1 . . . . A 46 ASN N . 34078 1 439 . 1 1 46 46 ASN ND2 N 15 111.222 0.400 . 1 . . . . A 46 ASN ND2 . 34078 1 440 . 1 1 47 47 ALA H H 1 8.687 0.020 . 1 . . . . A 47 ALA H . 34078 1 441 . 1 1 47 47 ALA HA H 1 5.359 0.020 . 1 . . . . A 47 ALA HA . 34078 1 442 . 1 1 47 47 ALA HB1 H 1 1.312 0.020 . 1 . . . . A 47 ALA HB1 . 34078 1 443 . 1 1 47 47 ALA HB2 H 1 1.312 0.020 . 1 . . . . A 47 ALA HB2 . 34078 1 444 . 1 1 47 47 ALA HB3 H 1 1.312 0.020 . 1 . . . . A 47 ALA HB3 . 34078 1 445 . 1 1 47 47 ALA CA C 13 51.111 0.400 . 1 . . . . A 47 ALA CA . 34078 1 446 . 1 1 47 47 ALA CB C 13 23.354 0.400 . 1 . . . . A 47 ALA CB . 34078 1 447 . 1 1 47 47 ALA N N 15 127.311 0.400 . 1 . . . . A 47 ALA N . 34078 1 448 . 1 1 48 48 CYS H H 1 8.190 0.020 . 1 . . . . A 48 CYS H . 34078 1 449 . 1 1 48 48 CYS HA H 1 5.257 0.020 . 1 . . . . A 48 CYS HA . 34078 1 450 . 1 1 48 48 CYS HB2 H 1 2.707 0.020 . 2 . . . . A 48 CYS HB2 . 34078 1 451 . 1 1 48 48 CYS HB3 H 1 2.707 0.020 . 2 . . . . A 48 CYS HB3 . 34078 1 452 . 1 1 48 48 CYS CB C 13 38.944 0.400 . 1 . . . . A 48 CYS CB . 34078 1 453 . 1 1 48 48 CYS N N 15 116.083 0.400 . 1 . . . . A 48 CYS N . 34078 1 454 . 1 1 49 49 TRP H H 1 9.329 0.020 . 1 . . . . A 49 TRP H . 34078 1 455 . 1 1 49 49 TRP HA H 1 4.571 0.020 . 1 . . . . A 49 TRP HA . 34078 1 456 . 1 1 49 49 TRP HB2 H 1 2.538 0.020 . 2 . . . . A 49 TRP HB2 . 34078 1 457 . 1 1 49 49 TRP HB3 H 1 2.633 0.020 . 2 . . . . A 49 TRP HB3 . 34078 1 458 . 1 1 49 49 TRP HD1 H 1 6.347 0.020 . 1 . . . . A 49 TRP HD1 . 34078 1 459 . 1 1 49 49 TRP HE1 H 1 9.854 0.020 . 1 . . . . A 49 TRP HE1 . 34078 1 460 . 1 1 49 49 TRP HE3 H 1 5.417 0.020 . 1 . . . . A 49 TRP HE3 . 34078 1 461 . 1 1 49 49 TRP HZ2 H 1 7.260 0.020 . 1 . . . . A 49 TRP HZ2 . 34078 1 462 . 1 1 49 49 TRP HZ3 H 1 6.654 0.020 . 1 . . . . A 49 TRP HZ3 . 34078 1 463 . 1 1 49 49 TRP HH2 H 1 7.001 0.020 . 1 . . . . A 49 TRP HH2 . 34078 1 464 . 1 1 49 49 TRP CB C 13 31.609 0.400 . 1 . . . . A 49 TRP CB . 34078 1 465 . 1 1 49 49 TRP CD1 C 13 127.328 0.400 . 1 . . . . A 49 TRP CD1 . 34078 1 466 . 1 1 49 49 TRP CE3 C 13 119.532 0.400 . 1 . . . . A 49 TRP CE3 . 34078 1 467 . 1 1 49 49 TRP CZ2 C 13 113.179 0.400 . 1 . . . . A 49 TRP CZ2 . 34078 1 468 . 1 1 49 49 TRP CH2 C 13 123.107 0.400 . 1 . . . . A 49 TRP CH2 . 34078 1 469 . 1 1 49 49 TRP N N 15 129.701 0.400 . 1 . . . . A 49 TRP N . 34078 1 470 . 1 1 49 49 TRP NE1 N 15 127.970 0.400 . 1 . . . . A 49 TRP NE1 . 34078 1 471 . 1 1 50 50 CYS H H 1 8.314 0.020 . 1 . . . . A 50 CYS H . 34078 1 472 . 1 1 50 50 CYS HA H 1 5.243 0.020 . 1 . . . . A 50 CYS HA . 34078 1 473 . 1 1 50 50 CYS HB2 H 1 2.816 0.020 . 2 . . . . A 50 CYS HB2 . 34078 1 474 . 1 1 50 50 CYS HB3 H 1 2.424 0.020 . 2 . . . . A 50 CYS HB3 . 34078 1 475 . 1 1 50 50 CYS CB C 13 38.558 0.400 . 1 . . . . A 50 CYS CB . 34078 1 476 . 1 1 50 50 CYS N N 15 120.359 0.400 . 1 . . . . A 50 CYS N . 34078 1 477 . 1 1 51 51 ILE H H 1 8.341 0.020 . 1 . . . . A 51 ILE H . 34078 1 478 . 1 1 51 51 ILE HA H 1 4.025 0.020 . 1 . . . . A 51 ILE HA . 34078 1 479 . 1 1 51 51 ILE HB H 1 1.937 0.020 . 1 . . . . A 51 ILE HB . 34078 1 480 . 1 1 51 51 ILE HG12 H 1 1.322 0.020 . 2 . . . . A 51 ILE HG12 . 34078 1 481 . 1 1 51 51 ILE HG13 H 1 1.393 0.020 . 2 . . . . A 51 ILE HG13 . 34078 1 482 . 1 1 51 51 ILE HG21 H 1 0.900 0.020 . 1 . . . . A 51 ILE HG21 . 34078 1 483 . 1 1 51 51 ILE HG22 H 1 0.900 0.020 . 1 . . . . A 51 ILE HG22 . 34078 1 484 . 1 1 51 51 ILE HG23 H 1 0.900 0.020 . 1 . . . . A 51 ILE HG23 . 34078 1 485 . 1 1 51 51 ILE HD11 H 1 0.932 0.020 . 1 . . . . A 51 ILE HD11 . 34078 1 486 . 1 1 51 51 ILE HD12 H 1 0.932 0.020 . 1 . . . . A 51 ILE HD12 . 34078 1 487 . 1 1 51 51 ILE HD13 H 1 0.932 0.020 . 1 . . . . A 51 ILE HD13 . 34078 1 488 . 1 1 51 51 ILE CB C 13 36.597 0.400 . 1 . . . . A 51 ILE CB . 34078 1 489 . 1 1 51 51 ILE CG1 C 13 27.407 0.400 . 1 . . . . A 51 ILE CG1 . 34078 1 490 . 1 1 51 51 ILE CG2 C 13 17.146 0.400 . 1 . . . . A 51 ILE CG2 . 34078 1 491 . 1 1 51 51 ILE CD1 C 13 11.231 0.400 . 1 . . . . A 51 ILE CD1 . 34078 1 492 . 1 1 51 51 ILE N N 15 120.598 0.400 . 1 . . . . A 51 ILE N . 34078 1 493 . 1 1 52 52 GLN H H 1 9.280 0.020 . 1 . . . . A 52 GLN H . 34078 1 494 . 1 1 52 52 GLN HA H 1 3.196 0.020 . 1 . . . . A 52 GLN HA . 34078 1 495 . 1 1 52 52 GLN HB2 H 1 1.925 0.020 . 2 . . . . A 52 GLN HB2 . 34078 1 496 . 1 1 52 52 GLN HB3 H 1 2.064 0.020 . 2 . . . . A 52 GLN HB3 . 34078 1 497 . 1 1 52 52 GLN HG2 H 1 2.327 0.020 . 2 . . . . A 52 GLN HG2 . 34078 1 498 . 1 1 52 52 GLN HG3 H 1 2.236 0.020 . 2 . . . . A 52 GLN HG3 . 34078 1 499 . 1 1 52 52 GLN HE21 H 1 7.550 0.020 . 2 . . . . A 52 GLN HE21 . 34078 1 500 . 1 1 52 52 GLN HE22 H 1 6.769 0.020 . 2 . . . . A 52 GLN HE22 . 34078 1 501 . 1 1 52 52 GLN CA C 13 55.921 0.400 . 1 . . . . A 52 GLN CA . 34078 1 502 . 1 1 52 52 GLN CB C 13 25.223 0.400 . 1 . . . . A 52 GLN CB . 34078 1 503 . 1 1 52 52 GLN CG C 13 33.645 0.400 . 1 . . . . A 52 GLN CG . 34078 1 504 . 1 1 52 52 GLN N N 15 123.313 0.400 . 1 . . . . A 52 GLN N . 34078 1 505 . 1 1 52 52 GLN NE2 N 15 114.111 0.400 . 1 . . . . A 52 GLN NE2 . 34078 1 506 . 1 1 53 53 LEU H H 1 8.694 0.020 . 1 . . . . A 53 LEU H . 34078 1 507 . 1 1 53 53 LEU HA H 1 4.158 0.020 . 1 . . . . A 53 LEU HA . 34078 1 508 . 1 1 53 53 LEU HB2 H 1 1.836 0.020 . 2 . . . . A 53 LEU HB2 . 34078 1 509 . 1 1 53 53 LEU HB3 H 1 1.092 0.020 . 2 . . . . A 53 LEU HB3 . 34078 1 510 . 1 1 53 53 LEU HG H 1 1.594 0.020 . 1 . . . . A 53 LEU HG . 34078 1 511 . 1 1 53 53 LEU HD11 H 1 0.649 0.020 . 2 . . . . A 53 LEU HD11 . 34078 1 512 . 1 1 53 53 LEU HD12 H 1 0.649 0.020 . 2 . . . . A 53 LEU HD12 . 34078 1 513 . 1 1 53 53 LEU HD13 H 1 0.649 0.020 . 2 . . . . A 53 LEU HD13 . 34078 1 514 . 1 1 53 53 LEU HD21 H 1 0.853 0.020 . 2 . . . . A 53 LEU HD21 . 34078 1 515 . 1 1 53 53 LEU HD22 H 1 0.853 0.020 . 2 . . . . A 53 LEU HD22 . 34078 1 516 . 1 1 53 53 LEU HD23 H 1 0.853 0.020 . 2 . . . . A 53 LEU HD23 . 34078 1 517 . 1 1 53 53 LEU CB C 13 43.955 0.400 . 1 . . . . A 53 LEU CB . 34078 1 518 . 1 1 53 53 LEU CG C 13 25.786 0.400 . 1 . . . . A 53 LEU CG . 34078 1 519 . 1 1 53 53 LEU CD1 C 13 25.837 0.400 . 2 . . . . A 53 LEU CD1 . 34078 1 520 . 1 1 53 53 LEU CD2 C 13 25.141 0.400 . 2 . . . . A 53 LEU CD2 . 34078 1 521 . 1 1 53 53 LEU N N 15 123.611 0.400 . 1 . . . . A 53 LEU N . 34078 1 522 . 1 1 54 54 PRO HA H 1 4.295 0.020 . 1 . . . . A 54 PRO HA . 34078 1 523 . 1 1 54 54 PRO HB2 H 1 2.481 0.020 . 2 . . . . A 54 PRO HB2 . 34078 1 524 . 1 1 54 54 PRO HB3 H 1 2.080 0.020 . 2 . . . . A 54 PRO HB3 . 34078 1 525 . 1 1 54 54 PRO HG2 H 1 2.262 0.020 . 2 . . . . A 54 PRO HG2 . 34078 1 526 . 1 1 54 54 PRO HG3 H 1 2.034 0.020 . 2 . . . . A 54 PRO HG3 . 34078 1 527 . 1 1 54 54 PRO HD2 H 1 3.574 0.020 . 2 . . . . A 54 PRO HD2 . 34078 1 528 . 1 1 54 54 PRO HD3 H 1 3.774 0.020 . 2 . . . . A 54 PRO HD3 . 34078 1 529 . 1 1 54 54 PRO CB C 13 32.325 0.400 . 1 . . . . A 54 PRO CB . 34078 1 530 . 1 1 54 54 PRO CG C 13 28.055 0.400 . 1 . . . . A 54 PRO CG . 34078 1 531 . 1 1 54 54 PRO CD C 13 50.774 0.400 . 1 . . . . A 54 PRO CD . 34078 1 532 . 1 1 55 55 ASP H H 1 8.672 0.020 . 1 . . . . A 55 ASP H . 34078 1 533 . 1 1 55 55 ASP HA H 1 4.122 0.020 . 1 . . . . A 55 ASP HA . 34078 1 534 . 1 1 55 55 ASP HB2 H 1 2.748 0.020 . 2 . . . . A 55 ASP HB2 . 34078 1 535 . 1 1 55 55 ASP HB3 H 1 2.621 0.020 . 2 . . . . A 55 ASP HB3 . 34078 1 536 . 1 1 55 55 ASP CB C 13 38.835 0.400 . 1 . . . . A 55 ASP CB . 34078 1 537 . 1 1 55 55 ASP N N 15 120.816 0.400 . 1 . . . . A 55 ASP N . 34078 1 538 . 1 1 56 56 ASN H H 1 8.177 0.020 . 1 . . . . A 56 ASN H . 34078 1 539 . 1 1 56 56 ASN HA H 1 4.522 0.020 . 1 . . . . A 56 ASN HA . 34078 1 540 . 1 1 56 56 ASN HB2 H 1 2.986 0.020 . 2 . . . . A 56 ASN HB2 . 34078 1 541 . 1 1 56 56 ASN HB3 H 1 2.687 0.020 . 2 . . . . A 56 ASN HB3 . 34078 1 542 . 1 1 56 56 ASN HD21 H 1 7.585 0.020 . 2 . . . . A 56 ASN HD21 . 34078 1 543 . 1 1 56 56 ASN HD22 H 1 6.830 0.020 . 2 . . . . A 56 ASN HD22 . 34078 1 544 . 1 1 56 56 ASN CB C 13 36.936 0.400 . 1 . . . . A 56 ASN CB . 34078 1 545 . 1 1 56 56 ASN N N 15 112.801 0.400 . 1 . . . . A 56 ASN N . 34078 1 546 . 1 1 56 56 ASN ND2 N 15 112.646 0.400 . 1 . . . . A 56 ASN ND2 . 34078 1 547 . 1 1 57 57 VAL H H 1 7.493 0.020 . 1 . . . . A 57 VAL H . 34078 1 548 . 1 1 57 57 VAL HA H 1 4.333 0.020 . 1 . . . . A 57 VAL HA . 34078 1 549 . 1 1 57 57 VAL HB H 1 1.942 0.020 . 1 . . . . A 57 VAL HB . 34078 1 550 . 1 1 57 57 VAL HG11 H 1 1.183 0.020 . 2 . . . . A 57 VAL HG11 . 34078 1 551 . 1 1 57 57 VAL HG12 H 1 1.183 0.020 . 2 . . . . A 57 VAL HG12 . 34078 1 552 . 1 1 57 57 VAL HG13 H 1 1.183 0.020 . 2 . . . . A 57 VAL HG13 . 34078 1 553 . 1 1 57 57 VAL HG21 H 1 1.132 0.020 . 2 . . . . A 57 VAL HG21 . 34078 1 554 . 1 1 57 57 VAL HG22 H 1 1.132 0.020 . 2 . . . . A 57 VAL HG22 . 34078 1 555 . 1 1 57 57 VAL HG23 H 1 1.132 0.020 . 2 . . . . A 57 VAL HG23 . 34078 1 556 . 1 1 57 57 VAL CB C 13 32.685 0.400 . 1 . . . . A 57 VAL CB . 34078 1 557 . 1 1 57 57 VAL CG1 C 13 21.076 0.400 . 2 . . . . A 57 VAL CG1 . 34078 1 558 . 1 1 57 57 VAL CG2 C 13 21.758 0.400 . 2 . . . . A 57 VAL CG2 . 34078 1 559 . 1 1 57 57 VAL N N 15 124.336 0.400 . 1 . . . . A 57 VAL N . 34078 1 560 . 1 1 58 58 PRO HA H 1 4.307 0.020 . 1 . . . . A 58 PRO HA . 34078 1 561 . 1 1 58 58 PRO HB2 H 1 2.259 0.020 . 2 . . . . A 58 PRO HB2 . 34078 1 562 . 1 1 58 58 PRO HB3 H 1 1.886 0.020 . 2 . . . . A 58 PRO HB3 . 34078 1 563 . 1 1 58 58 PRO HG2 H 1 1.952 0.020 . 2 . . . . A 58 PRO HG2 . 34078 1 564 . 1 1 58 58 PRO HG3 H 1 2.161 0.020 . 2 . . . . A 58 PRO HG3 . 34078 1 565 . 1 1 58 58 PRO HD2 H 1 3.758 0.020 . 2 . . . . A 58 PRO HD2 . 34078 1 566 . 1 1 58 58 PRO HD3 H 1 4.084 0.020 . 2 . . . . A 58 PRO HD3 . 34078 1 567 . 1 1 58 58 PRO CA C 13 54.943 0.400 . 1 . . . . A 58 PRO CA . 34078 1 568 . 1 1 58 58 PRO CB C 13 32.099 0.400 . 1 . . . . A 58 PRO CB . 34078 1 569 . 1 1 58 58 PRO CG C 13 27.274 0.400 . 1 . . . . A 58 PRO CG . 34078 1 570 . 1 1 58 58 PRO CD C 13 51.251 0.400 . 1 . . . . A 58 PRO CD . 34078 1 571 . 1 1 59 59 ILE H H 1 7.707 0.020 . 1 . . . . A 59 ILE H . 34078 1 572 . 1 1 59 59 ILE HA H 1 4.931 0.020 . 1 . . . . A 59 ILE HA . 34078 1 573 . 1 1 59 59 ILE HB H 1 1.816 0.020 . 1 . . . . A 59 ILE HB . 34078 1 574 . 1 1 59 59 ILE HG12 H 1 1.175 0.020 . 2 . . . . A 59 ILE HG12 . 34078 1 575 . 1 1 59 59 ILE HG21 H 1 0.595 0.020 . 1 . . . . A 59 ILE HG21 . 34078 1 576 . 1 1 59 59 ILE HG22 H 1 0.595 0.020 . 1 . . . . A 59 ILE HG22 . 34078 1 577 . 1 1 59 59 ILE HG23 H 1 0.595 0.020 . 1 . . . . A 59 ILE HG23 . 34078 1 578 . 1 1 59 59 ILE HD11 H 1 0.702 0.020 . 1 . . . . A 59 ILE HD11 . 34078 1 579 . 1 1 59 59 ILE HD12 H 1 0.702 0.020 . 1 . . . . A 59 ILE HD12 . 34078 1 580 . 1 1 59 59 ILE HD13 H 1 0.702 0.020 . 1 . . . . A 59 ILE HD13 . 34078 1 581 . 1 1 59 59 ILE CB C 13 41.857 0.400 . 1 . . . . A 59 ILE CB . 34078 1 582 . 1 1 59 59 ILE CG1 C 13 24.311 0.400 . 1 . . . . A 59 ILE CG1 . 34078 1 583 . 1 1 59 59 ILE CG2 C 13 19.607 0.400 . 1 . . . . A 59 ILE CG2 . 34078 1 584 . 1 1 59 59 ILE CD1 C 13 13.738 0.400 . 1 . . . . A 59 ILE CD1 . 34078 1 585 . 1 1 59 59 ILE N N 15 113.192 0.400 . 1 . . . . A 59 ILE N . 34078 1 586 . 1 1 60 60 ARG H H 1 8.301 0.020 . 1 . . . . A 60 ARG H . 34078 1 587 . 1 1 60 60 ARG HA H 1 4.101 0.020 . 1 . . . . A 60 ARG HA . 34078 1 588 . 1 1 60 60 ARG HB2 H 1 1.816 0.020 . 2 . . . . A 60 ARG HB2 . 34078 1 589 . 1 1 60 60 ARG HB3 H 1 1.014 0.020 . 2 . . . . A 60 ARG HB3 . 34078 1 590 . 1 1 60 60 ARG HG2 H 1 0.288 0.020 . 2 . . . . A 60 ARG HG2 . 34078 1 591 . 1 1 60 60 ARG HG3 H 1 0.696 0.020 . 2 . . . . A 60 ARG HG3 . 34078 1 592 . 1 1 60 60 ARG HD2 H 1 2.852 0.020 . 2 . . . . A 60 ARG HD2 . 34078 1 593 . 1 1 60 60 ARG HD3 H 1 2.064 0.020 . 2 . . . . A 60 ARG HD3 . 34078 1 594 . 1 1 60 60 ARG HE H 1 6.423 0.020 . 1 . . . . A 60 ARG HE . 34078 1 595 . 1 1 60 60 ARG CB C 13 31.849 0.400 . 1 . . . . A 60 ARG CB . 34078 1 596 . 1 1 60 60 ARG CG C 13 24.439 0.400 . 1 . . . . A 60 ARG CG . 34078 1 597 . 1 1 60 60 ARG CD C 13 42.916 0.400 . 1 . . . . A 60 ARG CD . 34078 1 598 . 1 1 60 60 ARG N N 15 122.803 0.400 . 1 . . . . A 60 ARG N . 34078 1 599 . 1 1 60 60 ARG NE N 15 84.717 0.400 . 1 . . . . A 60 ARG NE . 34078 1 600 . 1 1 61 61 ILE H H 1 9.081 0.020 . 1 . . . . A 61 ILE H . 34078 1 601 . 1 1 61 61 ILE HA H 1 4.901 0.020 . 1 . . . . A 61 ILE HA . 34078 1 602 . 1 1 61 61 ILE HB H 1 2.115 0.020 . 1 . . . . A 61 ILE HB . 34078 1 603 . 1 1 61 61 ILE HG12 H 1 1.067 0.020 . 2 . . . . A 61 ILE HG12 . 34078 1 604 . 1 1 61 61 ILE HG13 H 1 1.343 0.020 . 2 . . . . A 61 ILE HG13 . 34078 1 605 . 1 1 61 61 ILE HG21 H 1 0.949 0.020 . 1 . . . . A 61 ILE HG21 . 34078 1 606 . 1 1 61 61 ILE HG22 H 1 0.949 0.020 . 1 . . . . A 61 ILE HG22 . 34078 1 607 . 1 1 61 61 ILE HG23 H 1 0.949 0.020 . 1 . . . . A 61 ILE HG23 . 34078 1 608 . 1 1 61 61 ILE HD11 H 1 0.877 0.020 . 1 . . . . A 61 ILE HD11 . 34078 1 609 . 1 1 61 61 ILE HD12 H 1 0.877 0.020 . 1 . . . . A 61 ILE HD12 . 34078 1 610 . 1 1 61 61 ILE HD13 H 1 0.877 0.020 . 1 . . . . A 61 ILE HD13 . 34078 1 611 . 1 1 61 61 ILE CB C 13 38.443 0.400 . 1 . . . . A 61 ILE CB . 34078 1 612 . 1 1 61 61 ILE CG1 C 13 24.231 0.400 . 1 . . . . A 61 ILE CG1 . 34078 1 613 . 1 1 61 61 ILE CG2 C 13 17.200 0.400 . 1 . . . . A 61 ILE CG2 . 34078 1 614 . 1 1 61 61 ILE CD1 C 13 13.332 0.400 . 1 . . . . A 61 ILE CD1 . 34078 1 615 . 1 1 61 61 ILE N N 15 126.097 0.400 . 1 . . . . A 61 ILE N . 34078 1 616 . 1 1 62 62 PRO HA H 1 4.446 0.020 . 1 . . . . A 62 PRO HA . 34078 1 617 . 1 1 62 62 PRO HB2 H 1 1.882 0.020 . 2 . . . . A 62 PRO HB2 . 34078 1 618 . 1 1 62 62 PRO HB3 H 1 2.388 0.020 . 2 . . . . A 62 PRO HB3 . 34078 1 619 . 1 1 62 62 PRO HG2 H 1 2.035 0.020 . 2 . . . . A 62 PRO HG2 . 34078 1 620 . 1 1 62 62 PRO HG3 H 1 1.911 0.020 . 2 . . . . A 62 PRO HG3 . 34078 1 621 . 1 1 62 62 PRO HD2 H 1 3.898 0.020 . 2 . . . . A 62 PRO HD2 . 34078 1 622 . 1 1 62 62 PRO HD3 H 1 3.679 0.020 . 2 . . . . A 62 PRO HD3 . 34078 1 623 . 1 1 62 62 PRO CB C 13 31.170 0.400 . 1 . . . . A 62 PRO CB . 34078 1 624 . 1 1 62 62 PRO CG C 13 26.897 0.400 . 1 . . . . A 62 PRO CG . 34078 1 625 . 1 1 62 62 PRO CD C 13 50.411 0.400 . 1 . . . . A 62 PRO CD . 34078 1 626 . 1 1 63 63 GLY H H 1 8.479 0.020 . 1 . . . . A 63 GLY H . 34078 1 627 . 1 1 63 63 GLY HA2 H 1 4.550 0.020 . 2 . . . . A 63 GLY HA2 . 34078 1 628 . 1 1 63 63 GLY HA3 H 1 3.810 0.020 . 2 . . . . A 63 GLY HA3 . 34078 1 629 . 1 1 63 63 GLY CA C 13 43.045 0.400 . 1 . . . . A 63 GLY CA . 34078 1 630 . 1 1 63 63 GLY N N 15 110.854 0.400 . 1 . . . . A 63 GLY N . 34078 1 631 . 1 1 64 64 LYS H H 1 8.561 0.020 . 1 . . . . A 64 LYS H . 34078 1 632 . 1 1 64 64 LYS HA H 1 4.420 0.020 . 1 . . . . A 64 LYS HA . 34078 1 633 . 1 1 64 64 LYS HB2 H 1 1.744 0.020 . 2 . . . . A 64 LYS HB2 . 34078 1 634 . 1 1 64 64 LYS HB3 H 1 1.744 0.020 . 2 . . . . A 64 LYS HB3 . 34078 1 635 . 1 1 64 64 LYS HG2 H 1 1.487 0.020 . 2 . . . . A 64 LYS HG2 . 34078 1 636 . 1 1 64 64 LYS HG3 H 1 1.487 0.020 . 2 . . . . A 64 LYS HG3 . 34078 1 637 . 1 1 64 64 LYS HD2 H 1 1.683 0.020 . 2 . . . . A 64 LYS HD2 . 34078 1 638 . 1 1 64 64 LYS HD3 H 1 1.683 0.020 . 2 . . . . A 64 LYS HD3 . 34078 1 639 . 1 1 64 64 LYS HE2 H 1 3.004 0.020 . 2 . . . . A 64 LYS HE2 . 34078 1 640 . 1 1 64 64 LYS HE3 H 1 3.004 0.020 . 2 . . . . A 64 LYS HE3 . 34078 1 641 . 1 1 64 64 LYS CB C 13 33.587 0.400 . 1 . . . . A 64 LYS CB . 34078 1 642 . 1 1 64 64 LYS CG C 13 24.647 0.400 . 1 . . . . A 64 LYS CG . 34078 1 643 . 1 1 64 64 LYS CD C 13 28.782 0.400 . 1 . . . . A 64 LYS CD . 34078 1 644 . 1 1 64 64 LYS CE C 13 41.764 0.400 . 1 . . . . A 64 LYS CE . 34078 1 645 . 1 1 64 64 LYS N N 15 119.947 0.400 . 1 . . . . A 64 LYS N . 34078 1 646 . 1 1 65 65 CYS H H 1 8.570 0.020 . 1 . . . . A 65 CYS H . 34078 1 647 . 1 1 65 65 CYS HA H 1 5.263 0.020 . 1 . . . . A 65 CYS HA . 34078 1 648 . 1 1 65 65 CYS HB2 H 1 3.825 0.020 . 2 . . . . A 65 CYS HB2 . 34078 1 649 . 1 1 65 65 CYS HB3 H 1 2.565 0.020 . 2 . . . . A 65 CYS HB3 . 34078 1 650 . 1 1 65 65 CYS CB C 13 38.533 0.400 . 1 . . . . A 65 CYS CB . 34078 1 651 . 1 1 65 65 CYS N N 15 125.719 0.400 . 1 . . . . A 65 CYS N . 34078 1 652 . 1 1 66 66 HIS H H 1 8.857 0.020 . 1 . . . . A 66 HIS H . 34078 1 653 . 1 1 66 66 HIS HA H 1 4.759 0.020 . 1 . . . . A 66 HIS HA . 34078 1 654 . 1 1 66 66 HIS HB2 H 1 3.322 0.020 . 2 . . . . A 66 HIS HB2 . 34078 1 655 . 1 1 66 66 HIS HB3 H 1 3.072 0.020 . 2 . . . . A 66 HIS HB3 . 34078 1 656 . 1 1 66 66 HIS HD2 H 1 7.274 0.020 . 1 . . . . A 66 HIS HD2 . 34078 1 657 . 1 1 66 66 HIS HE1 H 1 8.517 0.020 . 1 . . . . A 66 HIS HE1 . 34078 1 658 . 1 1 66 66 HIS CB C 13 30.045 0.400 . 1 . . . . A 66 HIS CB . 34078 1 659 . 1 1 66 66 HIS CD2 C 13 119.447 0.400 . 1 . . . . A 66 HIS CD2 . 34078 1 660 . 1 1 66 66 HIS CE1 C 13 135.105 0.400 . 1 . . . . A 66 HIS CE1 . 34078 1 661 . 1 1 66 66 HIS N N 15 131.536 0.400 . 1 . . . . A 66 HIS N . 34078 1 stop_ save_