data_25487 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25487 _Entry.Title ; Purotoxin-2 NMR structure in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-12 _Entry.Accession_date 2015-02-12 _Entry.Last_release_date 2016-04-12 _Entry.Original_release_date 2016-04-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Kirill Nadezhdin . . . . 25487 2 Peter Oparin . . . . 25487 3 Alexander Vassilevski . . . . 25487 4 Evgeny Grishin . . . . 25487 5 Alexander Arseniev . . . . 25487 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25487 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DPC micelles' . 25487 'NMR structure' . 25487 'module toxin' . 25487 purotoxin-2 . 25487 'spider venom' . 25487 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25487 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 176 25487 '15N chemical shifts' 62 25487 '1H chemical shifts' 415 25487 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-03-29 2015-02-12 update BMRB 'update entry citation' 25487 1 . . 2016-04-12 2015-02-12 original author 'original release' 25487 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25486 'Purotoxin-2 in water' 25487 PDB 2MZF 'Purotoxin-2 in water' 25487 PDB 2MZG 'BMRB Entry Tracking System' 25487 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25487 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27412961 _Citation.Full_citation . _Citation.Title ; Structure of purotoxin-2 from wolf spider: modular design and membrane-assisted mode of action in arachnid toxins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full 'The Biochemical journal' _Citation.Journal_volume 473 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1470-8728 _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 3113 _Citation.Page_last 3126 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Peter Oparin P. B. . . 25487 1 2 Kirill Nadezhdin K. D. . . 25487 1 3 Antonina Berkut A. A. . . 25487 1 4 Alexander Arseniev A. S. . . 25487 1 5 Eugene Grishin E. V. . . 25487 1 6 Alexander Vassilevski A. A. . . 25487 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25487 _Assembly.ID 1 _Assembly.Name 'Purotoxin-2 in DPC micelles' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25487 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 25487 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 25487 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . 25487 1 4 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . 25487 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25487 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AKACTPLLHDCSHDRHSCCR GDMFKYVCDCFYPEGEDKTE VCSCQQPKSHKIAEKIIDKA KTTL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7278.426 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ALA . 25487 1 2 2 LYS . 25487 1 3 3 ALA . 25487 1 4 4 CYS . 25487 1 5 5 THR . 25487 1 6 6 PRO . 25487 1 7 7 LEU . 25487 1 8 8 LEU . 25487 1 9 9 HIS . 25487 1 10 10 ASP . 25487 1 11 11 CYS . 25487 1 12 12 SER . 25487 1 13 13 HIS . 25487 1 14 14 ASP . 25487 1 15 15 ARG . 25487 1 16 16 HIS . 25487 1 17 17 SER . 25487 1 18 18 CYS . 25487 1 19 19 CYS . 25487 1 20 20 ARG . 25487 1 21 21 GLY . 25487 1 22 22 ASP . 25487 1 23 23 MET . 25487 1 24 24 PHE . 25487 1 25 25 LYS . 25487 1 26 26 TYR . 25487 1 27 27 VAL . 25487 1 28 28 CYS . 25487 1 29 29 ASP . 25487 1 30 30 CYS . 25487 1 31 31 PHE . 25487 1 32 32 TYR . 25487 1 33 33 PRO . 25487 1 34 34 GLU . 25487 1 35 35 GLY . 25487 1 36 36 GLU . 25487 1 37 37 ASP . 25487 1 38 38 LYS . 25487 1 39 39 THR . 25487 1 40 40 GLU . 25487 1 41 41 VAL . 25487 1 42 42 CYS . 25487 1 43 43 SER . 25487 1 44 44 CYS . 25487 1 45 45 GLN . 25487 1 46 46 GLN . 25487 1 47 47 PRO . 25487 1 48 48 LYS . 25487 1 49 49 SER . 25487 1 50 50 HIS . 25487 1 51 51 LYS . 25487 1 52 52 ILE . 25487 1 53 53 ALA . 25487 1 54 54 GLU . 25487 1 55 55 LYS . 25487 1 56 56 ILE . 25487 1 57 57 ILE . 25487 1 58 58 ASP . 25487 1 59 59 LYS . 25487 1 60 60 ALA . 25487 1 61 61 LYS . 25487 1 62 62 THR . 25487 1 63 63 THR . 25487 1 64 64 LEU . 25487 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 25487 1 . LYS 2 2 25487 1 . ALA 3 3 25487 1 . CYS 4 4 25487 1 . THR 5 5 25487 1 . PRO 6 6 25487 1 . LEU 7 7 25487 1 . LEU 8 8 25487 1 . HIS 9 9 25487 1 . ASP 10 10 25487 1 . CYS 11 11 25487 1 . SER 12 12 25487 1 . HIS 13 13 25487 1 . ASP 14 14 25487 1 . ARG 15 15 25487 1 . HIS 16 16 25487 1 . SER 17 17 25487 1 . CYS 18 18 25487 1 . CYS 19 19 25487 1 . ARG 20 20 25487 1 . GLY 21 21 25487 1 . ASP 22 22 25487 1 . MET 23 23 25487 1 . PHE 24 24 25487 1 . LYS 25 25 25487 1 . TYR 26 26 25487 1 . VAL 27 27 25487 1 . CYS 28 28 25487 1 . ASP 29 29 25487 1 . CYS 30 30 25487 1 . PHE 31 31 25487 1 . TYR 32 32 25487 1 . PRO 33 33 25487 1 . GLU 34 34 25487 1 . GLY 35 35 25487 1 . GLU 36 36 25487 1 . ASP 37 37 25487 1 . LYS 38 38 25487 1 . THR 39 39 25487 1 . GLU 40 40 25487 1 . VAL 41 41 25487 1 . CYS 42 42 25487 1 . SER 43 43 25487 1 . CYS 44 44 25487 1 . GLN 45 45 25487 1 . GLN 46 46 25487 1 . PRO 47 47 25487 1 . LYS 48 48 25487 1 . SER 49 49 25487 1 . HIS 50 50 25487 1 . LYS 51 51 25487 1 . ILE 52 52 25487 1 . ALA 53 53 25487 1 . GLU 54 54 25487 1 . LYS 55 55 25487 1 . ILE 56 56 25487 1 . ILE 57 57 25487 1 . ASP 58 58 25487 1 . LYS 59 59 25487 1 . ALA 60 60 25487 1 . LYS 61 61 25487 1 . THR 62 62 25487 1 . THR 63 63 25487 1 . LEU 64 64 25487 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 25487 _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 . 74999 organism . Alopecosa 'Wolf spiders' . . Eukaryota Metazoa Alopecosa . . . . . . . . . . . . . . 25487 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 25487 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET32b . . . 25487 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25487 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 25487 1 2 DPC 'natural abundance' . . . . . . 100 . . mM . . . . 25487 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25487 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25487 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 25487 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.3 . pH 25487 1 pressure 1 . atm 25487 1 temperature 313 . K 25487 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25487 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25487 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25487 1 'data analysis' 25487 1 processing 25487 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25487 _Software.ID 2 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25487 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25487 2 refinement 25487 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25487 _Software.ID 3 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25487 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25487 3 'data analysis' 25487 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25487 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25487 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25487 4 'structure solution' 25487 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25487 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25487 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 25487 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 25487 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25487 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25487 1 3 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25487 1 4 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25487 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25487 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25487 _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 0.00 na indirect 0.251449530 . . . . . 25487 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25487 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25487 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25487 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25487 1 2 '2D 1H-13C HSQC' . . . 25487 1 4 '3D HNHB' . . . 25487 1 5 '3D 1H-15N NOESY' . . . 25487 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $CARA . . 25487 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.091 0.000 . . . . . A 1 ALA HA . 25487 1 2 . 1 1 1 1 ALA HB1 H 1 1.512 0.000 . . . . . A 1 ALA HB1 . 25487 1 3 . 1 1 1 1 ALA HB2 H 1 1.512 0.000 . . . . . A 1 ALA HB2 . 25487 1 4 . 1 1 1 1 ALA HB3 H 1 1.512 0.000 . . . . . A 1 ALA HB3 . 25487 1 5 . 1 1 1 1 ALA CA C 13 49.121 0.000 . . . . . A 1 ALA CA . 25487 1 6 . 1 1 1 1 ALA CB C 13 16.777 0.000 . . . . . A 1 ALA CB . 25487 1 7 . 1 1 2 2 LYS H H 1 8.492 0.000 . . . . . A 2 LYS H . 25487 1 8 . 1 1 2 2 LYS HA H 1 4.325 0.000 . . . . . A 2 LYS HA . 25487 1 9 . 1 1 2 2 LYS HB2 H 1 1.820 0.000 . . . . . A 2 LYS HB2 . 25487 1 10 . 1 1 2 2 LYS HB3 H 1 1.753 0.000 . . . . . A 2 LYS HB3 . 25487 1 11 . 1 1 2 2 LYS HG2 H 1 1.659 0.000 . . . . . A 2 LYS HG2 . 25487 1 12 . 1 1 2 2 LYS HG3 H 1 1.435 0.000 . . . . . A 2 LYS HG3 . 25487 1 13 . 1 1 2 2 LYS CA C 13 53.663 0.000 . . . . . A 2 LYS CA . 25487 1 14 . 1 1 2 2 LYS CB C 13 30.415 0.000 . . . . . A 2 LYS CB . 25487 1 15 . 1 1 2 2 LYS CG C 13 22.076 0.000 . . . . . A 2 LYS CG . 25487 1 16 . 1 1 2 2 LYS N N 15 121.111 0.000 . . . . . A 2 LYS N . 25487 1 17 . 1 1 3 3 ALA H H 1 8.357 0.000 . . . . . A 3 ALA H . 25487 1 18 . 1 1 3 3 ALA HA H 1 4.425 0.000 . . . . . A 3 ALA HA . 25487 1 19 . 1 1 3 3 ALA HB1 H 1 1.424 0.000 . . . . . A 3 ALA HB1 . 25487 1 20 . 1 1 3 3 ALA HB2 H 1 1.424 0.000 . . . . . A 3 ALA HB2 . 25487 1 21 . 1 1 3 3 ALA HB3 H 1 1.424 0.000 . . . . . A 3 ALA HB3 . 25487 1 22 . 1 1 3 3 ALA CA C 13 49.447 0.000 . . . . . A 3 ALA CA . 25487 1 23 . 1 1 3 3 ALA CB C 13 16.905 0.000 . . . . . A 3 ALA CB . 25487 1 24 . 1 1 3 3 ALA N N 15 126.440 0.000 . . . . . A 3 ALA N . 25487 1 25 . 1 1 4 4 CYS H H 1 8.145 0.000 . . . . . A 4 CYS H . 25487 1 26 . 1 1 4 4 CYS HA H 1 4.903 0.000 . . . . . A 4 CYS HA . 25487 1 27 . 1 1 4 4 CYS HB2 H 1 3.252 0.000 . . . . . A 4 CYS HB2 . 25487 1 28 . 1 1 4 4 CYS HB3 H 1 3.252 0.000 . . . . . A 4 CYS HB3 . 25487 1 29 . 1 1 4 4 CYS CA C 13 51.793 0.000 . . . . . A 4 CYS CA . 25487 1 30 . 1 1 4 4 CYS CB C 13 41.294 0.000 . . . . . A 4 CYS CB . 25487 1 31 . 1 1 4 4 CYS N N 15 116.834 0.000 . . . . . A 4 CYS N . 25487 1 32 . 1 1 5 5 THR H H 1 9.070 0.000 . . . . . A 5 THR H . 25487 1 33 . 1 1 5 5 THR HA H 1 4.481 0.000 . . . . . A 5 THR HA . 25487 1 34 . 1 1 5 5 THR HB H 1 3.914 0.000 . . . . . A 5 THR HB . 25487 1 35 . 1 1 5 5 THR HG21 H 1 1.218 0.000 . . . . . A 5 THR HG21 . 25487 1 36 . 1 1 5 5 THR HG22 H 1 1.218 0.000 . . . . . A 5 THR HG22 . 25487 1 37 . 1 1 5 5 THR HG23 H 1 1.218 0.000 . . . . . A 5 THR HG23 . 25487 1 38 . 1 1 5 5 THR CA C 13 58.256 0.000 . . . . . A 5 THR CA . 25487 1 39 . 1 1 5 5 THR CB C 13 67.043 0.000 . . . . . A 5 THR CB . 25487 1 40 . 1 1 5 5 THR CG2 C 13 21.701 0.000 . . . . . A 5 THR CG2 . 25487 1 41 . 1 1 5 5 THR N N 15 121.220 0.000 . . . . . A 5 THR N . 25487 1 42 . 1 1 6 6 PRO HA H 1 4.252 0.000 . . . . . A 6 PRO HA . 25487 1 43 . 1 1 6 6 PRO HB2 H 1 2.273 0.000 . . . . . A 6 PRO HB2 . 25487 1 44 . 1 1 6 6 PRO HB3 H 1 1.408 0.000 . . . . . A 6 PRO HB3 . 25487 1 45 . 1 1 6 6 PRO HG2 H 1 1.748 0.000 . . . . . A 6 PRO HG2 . 25487 1 46 . 1 1 6 6 PRO HG3 H 1 1.227 0.000 . . . . . A 6 PRO HG3 . 25487 1 47 . 1 1 6 6 PRO HD2 H 1 3.244 0.000 . . . . . A 6 PRO HD2 . 25487 1 48 . 1 1 6 6 PRO HD3 H 1 4.289 0.000 . . . . . A 6 PRO HD3 . 25487 1 49 . 1 1 6 6 PRO CA C 13 59.239 0.000 . . . . . A 6 PRO CA . 25487 1 50 . 1 1 6 6 PRO CB C 13 30.529 0.000 . . . . . A 6 PRO CB . 25487 1 51 . 1 1 6 6 PRO CG C 13 23.808 0.000 . . . . . A 6 PRO CG . 25487 1 52 . 1 1 6 6 PRO CD C 13 48.890 0.000 . . . . . A 6 PRO CD . 25487 1 53 . 1 1 7 7 LEU H H 1 7.797 0.000 . . . . . A 7 LEU H . 25487 1 54 . 1 1 7 7 LEU HA H 1 3.256 0.000 . . . . . A 7 LEU HA . 25487 1 55 . 1 1 7 7 LEU HB2 H 1 1.020 0.000 . . . . . A 7 LEU HB2 . 25487 1 56 . 1 1 7 7 LEU HB3 H 1 1.390 0.000 . . . . . A 7 LEU HB3 . 25487 1 57 . 1 1 7 7 LEU HG H 1 1.273 0.000 . . . . . A 7 LEU HG . 25487 1 58 . 1 1 7 7 LEU HD11 H 1 0.151 0.000 . . . . . A 7 LEU HD11 . 25487 1 59 . 1 1 7 7 LEU HD12 H 1 0.151 0.000 . . . . . A 7 LEU HD12 . 25487 1 60 . 1 1 7 7 LEU HD13 H 1 0.151 0.000 . . . . . A 7 LEU HD13 . 25487 1 61 . 1 1 7 7 LEU HD21 H 1 0.570 0.000 . . . . . A 7 LEU HD21 . 25487 1 62 . 1 1 7 7 LEU HD22 H 1 0.570 0.000 . . . . . A 7 LEU HD22 . 25487 1 63 . 1 1 7 7 LEU HD23 H 1 0.570 0.000 . . . . . A 7 LEU HD23 . 25487 1 64 . 1 1 7 7 LEU CA C 13 54.060 0.000 . . . . . A 7 LEU CA . 25487 1 65 . 1 1 7 7 LEU CB C 13 39.206 0.000 . . . . . A 7 LEU CB . 25487 1 66 . 1 1 7 7 LEU CG C 13 23.471 0.000 . . . . . A 7 LEU CG . 25487 1 67 . 1 1 7 7 LEU CD1 C 13 19.525 0.000 . . . . . A 7 LEU CD1 . 25487 1 68 . 1 1 7 7 LEU CD2 C 13 22.502 0.000 . . . . . A 7 LEU CD2 . 25487 1 69 . 1 1 7 7 LEU N N 15 119.270 0.000 . . . . . A 7 LEU N . 25487 1 70 . 1 1 8 8 LEU H H 1 9.465 0.000 . . . . . A 8 LEU H . 25487 1 71 . 1 1 8 8 LEU HA H 1 3.822 0.000 . . . . . A 8 LEU HA . 25487 1 72 . 1 1 8 8 LEU HB2 H 1 2.252 0.000 . . . . . A 8 LEU HB2 . 25487 1 73 . 1 1 8 8 LEU HB3 H 1 1.672 0.000 . . . . . A 8 LEU HB3 . 25487 1 74 . 1 1 8 8 LEU HG H 1 1.460 0.000 . . . . . A 8 LEU HG . 25487 1 75 . 1 1 8 8 LEU HD11 H 1 0.904 0.000 . . . . . A 8 LEU HD11 . 25487 1 76 . 1 1 8 8 LEU HD12 H 1 0.904 0.000 . . . . . A 8 LEU HD12 . 25487 1 77 . 1 1 8 8 LEU HD13 H 1 0.904 0.000 . . . . . A 8 LEU HD13 . 25487 1 78 . 1 1 8 8 LEU CA C 13 54.923 0.000 . . . . . A 8 LEU CA . 25487 1 79 . 1 1 8 8 LEU CB C 13 36.602 0.000 . . . . . A 8 LEU CB . 25487 1 80 . 1 1 8 8 LEU CG C 13 25.007 0.000 . . . . . A 8 LEU CG . 25487 1 81 . 1 1 8 8 LEU CD1 C 13 22.475 0.000 . . . . . A 8 LEU CD1 . 25487 1 82 . 1 1 8 8 LEU N N 15 119.586 0.000 . . . . . A 8 LEU N . 25487 1 83 . 1 1 9 9 HIS H H 1 8.159 0.000 . . . . . A 9 HIS H . 25487 1 84 . 1 1 9 9 HIS HA H 1 4.746 0.000 . . . . . A 9 HIS HA . 25487 1 85 . 1 1 9 9 HIS HB2 H 1 3.302 0.000 . . . . . A 9 HIS HB2 . 25487 1 86 . 1 1 9 9 HIS HB3 H 1 3.355 0.000 . . . . . A 9 HIS HB3 . 25487 1 87 . 1 1 9 9 HIS HD2 H 1 7.464 0.000 . . . . . A 9 HIS HD2 . 25487 1 88 . 1 1 9 9 HIS HE1 H 1 8.681 0.000 . . . . . A 9 HIS HE1 . 25487 1 89 . 1 1 9 9 HIS CA C 13 52.427 0.000 . . . . . A 9 HIS CA . 25487 1 90 . 1 1 9 9 HIS CB C 13 27.108 0.000 . . . . . A 9 HIS CB . 25487 1 91 . 1 1 9 9 HIS CD2 C 13 117.106 0.000 . . . . . A 9 HIS CD2 . 25487 1 92 . 1 1 9 9 HIS N N 15 117.507 0.000 . . . . . A 9 HIS N . 25487 1 93 . 1 1 10 10 ASP H H 1 8.341 0.000 . . . . . A 10 ASP H . 25487 1 94 . 1 1 10 10 ASP HA H 1 4.883 0.000 . . . . . A 10 ASP HA . 25487 1 95 . 1 1 10 10 ASP HB2 H 1 2.793 0.000 . . . . . A 10 ASP HB2 . 25487 1 96 . 1 1 10 10 ASP HB3 H 1 2.793 0.000 . . . . . A 10 ASP HB3 . 25487 1 97 . 1 1 10 10 ASP CA C 13 52.338 0.000 . . . . . A 10 ASP CA . 25487 1 98 . 1 1 10 10 ASP CB C 13 39.470 0.000 . . . . . A 10 ASP CB . 25487 1 99 . 1 1 10 10 ASP N N 15 119.492 0.000 . . . . . A 10 ASP N . 25487 1 100 . 1 1 11 11 CYS H H 1 8.017 0.000 . . . . . A 11 CYS H . 25487 1 101 . 1 1 11 11 CYS HA H 1 5.129 0.000 . . . . . A 11 CYS HA . 25487 1 102 . 1 1 11 11 CYS HB2 H 1 3.597 0.000 . . . . . A 11 CYS HB2 . 25487 1 103 . 1 1 11 11 CYS HB3 H 1 3.102 0.000 . . . . . A 11 CYS HB3 . 25487 1 104 . 1 1 11 11 CYS CA C 13 52.756 0.000 . . . . . A 11 CYS CA . 25487 1 105 . 1 1 11 11 CYS CB C 13 42.236 0.000 . . . . . A 11 CYS CB . 25487 1 106 . 1 1 11 11 CYS N N 15 121.767 0.000 . . . . . A 11 CYS N . 25487 1 107 . 1 1 12 12 SER H H 1 8.844 0.000 . . . . . A 12 SER H . 25487 1 108 . 1 1 12 12 SER HA H 1 3.759 0.000 . . . . . A 12 SER HA . 25487 1 109 . 1 1 12 12 SER HB2 H 1 3.814 0.000 . . . . . A 12 SER HB2 . 25487 1 110 . 1 1 12 12 SER HB3 H 1 3.748 0.000 . . . . . A 12 SER HB3 . 25487 1 111 . 1 1 12 12 SER CB C 13 59.972 0.000 . . . . . A 12 SER CB . 25487 1 112 . 1 1 12 12 SER N N 15 118.618 0.000 . . . . . A 12 SER N . 25487 1 113 . 1 1 13 13 HIS H H 1 8.547 0.000 . . . . . A 13 HIS H . 25487 1 114 . 1 1 13 13 HIS HA H 1 4.622 0.000 . . . . . A 13 HIS HA . 25487 1 115 . 1 1 13 13 HIS HB2 H 1 3.348 0.000 . . . . . A 13 HIS HB2 . 25487 1 116 . 1 1 13 13 HIS HB3 H 1 3.100 0.000 . . . . . A 13 HIS HB3 . 25487 1 117 . 1 1 13 13 HIS HD2 H 1 7.333 0.000 . . . . . A 13 HIS HD2 . 25487 1 118 . 1 1 13 13 HIS CB C 13 25.453 0.000 . . . . . A 13 HIS CB . 25487 1 119 . 1 1 13 13 HIS CD2 C 13 117.476 0.000 . . . . . A 13 HIS CD2 . 25487 1 120 . 1 1 13 13 HIS N N 15 117.166 0.000 . . . . . A 13 HIS N . 25487 1 121 . 1 1 14 14 ASP H H 1 7.224 0.000 . . . . . A 14 ASP H . 25487 1 122 . 1 1 14 14 ASP HA H 1 4.691 0.000 . . . . . A 14 ASP HA . 25487 1 123 . 1 1 14 14 ASP HB2 H 1 2.687 0.000 . . . . . A 14 ASP HB2 . 25487 1 124 . 1 1 14 14 ASP HB3 H 1 2.687 0.000 . . . . . A 14 ASP HB3 . 25487 1 125 . 1 1 14 14 ASP CA C 13 51.192 0.000 . . . . . A 14 ASP CA . 25487 1 126 . 1 1 14 14 ASP CB C 13 36.424 0.000 . . . . . A 14 ASP CB . 25487 1 127 . 1 1 14 14 ASP N N 15 117.382 0.000 . . . . . A 14 ASP N . 25487 1 128 . 1 1 15 15 ARG H H 1 9.004 0.000 . . . . . A 15 ARG H . 25487 1 129 . 1 1 15 15 ARG HA H 1 4.717 0.000 . . . . . A 15 ARG HA . 25487 1 130 . 1 1 15 15 ARG HB2 H 1 1.878 0.000 . . . . . A 15 ARG HB2 . 25487 1 131 . 1 1 15 15 ARG HB3 H 1 1.435 0.000 . . . . . A 15 ARG HB3 . 25487 1 132 . 1 1 15 15 ARG HG2 H 1 1.671 0.000 . . . . . A 15 ARG HG2 . 25487 1 133 . 1 1 15 15 ARG HG3 H 1 1.746 0.000 . . . . . A 15 ARG HG3 . 25487 1 134 . 1 1 15 15 ARG HD2 H 1 3.063 0.000 . . . . . A 15 ARG HD2 . 25487 1 135 . 1 1 15 15 ARG HD3 H 1 3.217 0.000 . . . . . A 15 ARG HD3 . 25487 1 136 . 1 1 15 15 ARG HE H 1 6.941 0.000 . . . . . A 15 ARG HE . 25487 1 137 . 1 1 15 15 ARG CA C 13 53.533 0.000 . . . . . A 15 ARG CA . 25487 1 138 . 1 1 15 15 ARG CB C 13 30.392 0.000 . . . . . A 15 ARG CB . 25487 1 139 . 1 1 15 15 ARG CG C 13 24.656 0.000 . . . . . A 15 ARG CG . 25487 1 140 . 1 1 15 15 ARG CD C 13 40.713 0.000 . . . . . A 15 ARG CD . 25487 1 141 . 1 1 15 15 ARG N N 15 124.498 0.000 . . . . . A 15 ARG N . 25487 1 142 . 1 1 16 16 HIS H H 1 8.528 0.000 . . . . . A 16 HIS H . 25487 1 143 . 1 1 16 16 HIS HA H 1 5.068 0.000 . . . . . A 16 HIS HA . 25487 1 144 . 1 1 16 16 HIS HB2 H 1 3.602 0.000 . . . . . A 16 HIS HB2 . 25487 1 145 . 1 1 16 16 HIS HB3 H 1 3.212 0.000 . . . . . A 16 HIS HB3 . 25487 1 146 . 1 1 16 16 HIS HD2 H 1 7.338 0.000 . . . . . A 16 HIS HD2 . 25487 1 147 . 1 1 16 16 HIS HE1 H 1 8.603 0.000 . . . . . A 16 HIS HE1 . 25487 1 148 . 1 1 16 16 HIS CA C 13 52.475 0.000 . . . . . A 16 HIS CA . 25487 1 149 . 1 1 16 16 HIS CB C 13 25.676 0.000 . . . . . A 16 HIS CB . 25487 1 150 . 1 1 16 16 HIS CD2 C 13 117.083 0.000 . . . . . A 16 HIS CD2 . 25487 1 151 . 1 1 16 16 HIS N N 15 116.269 0.000 . . . . . A 16 HIS N . 25487 1 152 . 1 1 17 17 SER H H 1 7.503 0.000 . . . . . A 17 SER H . 25487 1 153 . 1 1 17 17 SER HA H 1 4.493 0.000 . . . . . A 17 SER HA . 25487 1 154 . 1 1 17 17 SER HB2 H 1 3.855 0.000 . . . . . A 17 SER HB2 . 25487 1 155 . 1 1 17 17 SER HB3 H 1 4.243 0.000 . . . . . A 17 SER HB3 . 25487 1 156 . 1 1 17 17 SER CA C 13 56.591 0.000 . . . . . A 17 SER CA . 25487 1 157 . 1 1 17 17 SER CB C 13 62.736 0.000 . . . . . A 17 SER CB . 25487 1 158 . 1 1 17 17 SER N N 15 112.719 0.000 . . . . . A 17 SER N . 25487 1 159 . 1 1 18 18 CYS H H 1 8.651 0.000 . . . . . A 18 CYS H . 25487 1 160 . 1 1 18 18 CYS HA H 1 5.074 0.000 . . . . . A 18 CYS HA . 25487 1 161 . 1 1 18 18 CYS HB2 H 1 3.109 0.000 . . . . . A 18 CYS HB2 . 25487 1 162 . 1 1 18 18 CYS HB3 H 1 2.995 0.000 . . . . . A 18 CYS HB3 . 25487 1 163 . 1 1 18 18 CYS CA C 13 54.574 0.000 . . . . . A 18 CYS CA . 25487 1 164 . 1 1 18 18 CYS CB C 13 36.825 0.000 . . . . . A 18 CYS CB . 25487 1 165 . 1 1 18 18 CYS N N 15 122.070 0.000 . . . . . A 18 CYS N . 25487 1 166 . 1 1 19 19 CYS H H 1 8.936 0.000 . . . . . A 19 CYS H . 25487 1 167 . 1 1 19 19 CYS HA H 1 4.520 0.000 . . . . . A 19 CYS HA . 25487 1 168 . 1 1 19 19 CYS HB2 H 1 3.538 0.000 . . . . . A 19 CYS HB2 . 25487 1 169 . 1 1 19 19 CYS HB3 H 1 2.541 0.000 . . . . . A 19 CYS HB3 . 25487 1 170 . 1 1 19 19 CYS CA C 13 52.548 0.000 . . . . . A 19 CYS CA . 25487 1 171 . 1 1 19 19 CYS CB C 13 39.390 0.000 . . . . . A 19 CYS CB . 25487 1 172 . 1 1 19 19 CYS N N 15 118.243 0.000 . . . . . A 19 CYS N . 25487 1 173 . 1 1 20 20 ARG H H 1 8.136 0.000 . . . . . A 20 ARG H . 25487 1 174 . 1 1 20 20 ARG HA H 1 4.099 0.000 . . . . . A 20 ARG HA . 25487 1 175 . 1 1 20 20 ARG HB2 H 1 1.681 0.000 . . . . . A 20 ARG HB2 . 25487 1 176 . 1 1 20 20 ARG HB3 H 1 1.585 0.000 . . . . . A 20 ARG HB3 . 25487 1 177 . 1 1 20 20 ARG HG2 H 1 1.465 0.000 . . . . . A 20 ARG HG2 . 25487 1 178 . 1 1 20 20 ARG HG3 H 1 1.393 0.000 . . . . . A 20 ARG HG3 . 25487 1 179 . 1 1 20 20 ARG HD2 H 1 3.108 0.000 . . . . . A 20 ARG HD2 . 25487 1 180 . 1 1 20 20 ARG HD3 H 1 3.108 0.000 . . . . . A 20 ARG HD3 . 25487 1 181 . 1 1 20 20 ARG HE H 1 7.199 0.000 . . . . . A 20 ARG HE . 25487 1 182 . 1 1 20 20 ARG CA C 13 53.005 0.000 . . . . . A 20 ARG CA . 25487 1 183 . 1 1 20 20 ARG CB C 13 29.629 0.000 . . . . . A 20 ARG CB . 25487 1 184 . 1 1 20 20 ARG CG C 13 24.061 0.000 . . . . . A 20 ARG CG . 25487 1 185 . 1 1 20 20 ARG CD C 13 40.873 0.000 . . . . . A 20 ARG CD . 25487 1 186 . 1 1 20 20 ARG N N 15 116.858 0.000 . . . . . A 20 ARG N . 25487 1 187 . 1 1 21 21 GLY H H 1 7.569 0.000 . . . . . A 21 GLY H . 25487 1 188 . 1 1 21 21 GLY HA2 H 1 4.260 0.000 . . . . . A 21 GLY HA2 . 25487 1 189 . 1 1 21 21 GLY HA3 H 1 3.539 0.000 . . . . . A 21 GLY HA3 . 25487 1 190 . 1 1 21 21 GLY CA C 13 41.796 0.000 . . . . . A 21 GLY CA . 25487 1 191 . 1 1 21 21 GLY N N 15 110.611 0.000 . . . . . A 21 GLY N . 25487 1 192 . 1 1 22 22 ASP H H 1 8.674 0.000 . . . . . A 22 ASP H . 25487 1 193 . 1 1 22 22 ASP HA H 1 4.335 0.000 . . . . . A 22 ASP HA . 25487 1 194 . 1 1 22 22 ASP HB2 H 1 2.722 0.000 . . . . . A 22 ASP HB2 . 25487 1 195 . 1 1 22 22 ASP HB3 H 1 2.722 0.000 . . . . . A 22 ASP HB3 . 25487 1 196 . 1 1 22 22 ASP CA C 13 53.663 0.000 . . . . . A 22 ASP CA . 25487 1 197 . 1 1 22 22 ASP CB C 13 36.384 0.000 . . . . . A 22 ASP CB . 25487 1 198 . 1 1 22 22 ASP N N 15 121.161 0.000 . . . . . A 22 ASP N . 25487 1 199 . 1 1 23 23 MET H H 1 8.333 0.000 . . . . . A 23 MET H . 25487 1 200 . 1 1 23 23 MET HA H 1 4.218 0.000 . . . . . A 23 MET HA . 25487 1 201 . 1 1 23 23 MET HB2 H 1 1.609 0.000 . . . . . A 23 MET HB2 . 25487 1 202 . 1 1 23 23 MET HB3 H 1 1.415 0.000 . . . . . A 23 MET HB3 . 25487 1 203 . 1 1 23 23 MET HG2 H 1 2.031 0.000 . . . . . A 23 MET HG2 . 25487 1 204 . 1 1 23 23 MET HG3 H 1 1.925 0.000 . . . . . A 23 MET HG3 . 25487 1 205 . 1 1 23 23 MET CA C 13 53.190 0.000 . . . . . A 23 MET CA . 25487 1 206 . 1 1 23 23 MET CB C 13 30.586 0.000 . . . . . A 23 MET CB . 25487 1 207 . 1 1 23 23 MET CG C 13 29.436 0.000 . . . . . A 23 MET CG . 25487 1 208 . 1 1 23 23 MET N N 15 114.811 0.000 . . . . . A 23 MET N . 25487 1 209 . 1 1 24 24 PHE H H 1 7.821 0.000 . . . . . A 24 PHE H . 25487 1 210 . 1 1 24 24 PHE HA H 1 4.827 0.000 . . . . . A 24 PHE HA . 25487 1 211 . 1 1 24 24 PHE HB2 H 1 3.177 0.000 . . . . . A 24 PHE HB2 . 25487 1 212 . 1 1 24 24 PHE HB3 H 1 2.765 0.000 . . . . . A 24 PHE HB3 . 25487 1 213 . 1 1 24 24 PHE HD1 H 1 7.263 0.000 . . . . . A 24 PHE HD1 . 25487 1 214 . 1 1 24 24 PHE HD2 H 1 7.263 0.000 . . . . . A 24 PHE HD2 . 25487 1 215 . 1 1 24 24 PHE HE1 H 1 7.155 0.000 . . . . . A 24 PHE HE1 . 25487 1 216 . 1 1 24 24 PHE HE2 H 1 7.155 0.000 . . . . . A 24 PHE HE2 . 25487 1 217 . 1 1 24 24 PHE HZ H 1 7.025 0.000 . . . . . A 24 PHE HZ . 25487 1 218 . 1 1 24 24 PHE CA C 13 58.541 0.000 . . . . . A 24 PHE CA . 25487 1 219 . 1 1 24 24 PHE CB C 13 38.796 0.000 . . . . . A 24 PHE CB . 25487 1 220 . 1 1 24 24 PHE CD1 C 13 129.685 0.000 . . . . . A 24 PHE CD1 . 25487 1 221 . 1 1 24 24 PHE CE1 C 13 128.411 0.000 . . . . . A 24 PHE CE1 . 25487 1 222 . 1 1 24 24 PHE CZ C 13 127.091 0.000 . . . . . A 24 PHE CZ . 25487 1 223 . 1 1 24 24 PHE N N 15 116.019 0.000 . . . . . A 24 PHE N . 25487 1 224 . 1 1 25 25 LYS H H 1 9.119 0.000 . . . . . A 25 LYS H . 25487 1 225 . 1 1 25 25 LYS HA H 1 4.046 0.000 . . . . . A 25 LYS HA . 25487 1 226 . 1 1 25 25 LYS HB2 H 1 1.870 0.000 . . . . . A 25 LYS HB2 . 25487 1 227 . 1 1 25 25 LYS HB3 H 1 1.723 0.000 . . . . . A 25 LYS HB3 . 25487 1 228 . 1 1 25 25 LYS HG2 H 1 1.572 0.000 . . . . . A 25 LYS HG2 . 25487 1 229 . 1 1 25 25 LYS HG3 H 1 1.373 0.000 . . . . . A 25 LYS HG3 . 25487 1 230 . 1 1 25 25 LYS CA C 13 54.638 0.000 . . . . . A 25 LYS CA . 25487 1 231 . 1 1 25 25 LYS CB C 13 31.077 0.000 . . . . . A 25 LYS CB . 25487 1 232 . 1 1 25 25 LYS CG C 13 22.093 0.000 . . . . . A 25 LYS CG . 25487 1 233 . 1 1 25 25 LYS N N 15 123.768 0.000 . . . . . A 25 LYS N . 25487 1 234 . 1 1 26 26 TYR H H 1 7.884 0.000 . . . . . A 26 TYR H . 25487 1 235 . 1 1 26 26 TYR HA H 1 4.999 0.000 . . . . . A 26 TYR HA . 25487 1 236 . 1 1 26 26 TYR HB2 H 1 3.210 0.000 . . . . . A 26 TYR HB2 . 25487 1 237 . 1 1 26 26 TYR HB3 H 1 2.856 0.000 . . . . . A 26 TYR HB3 . 25487 1 238 . 1 1 26 26 TYR HD1 H 1 6.829 0.000 . . . . . A 26 TYR HD1 . 25487 1 239 . 1 1 26 26 TYR HD2 H 1 6.829 0.000 . . . . . A 26 TYR HD2 . 25487 1 240 . 1 1 26 26 TYR HE1 H 1 6.735 0.000 . . . . . A 26 TYR HE1 . 25487 1 241 . 1 1 26 26 TYR HE2 H 1 6.735 0.000 . . . . . A 26 TYR HE2 . 25487 1 242 . 1 1 26 26 TYR CA C 13 53.820 0.000 . . . . . A 26 TYR CA . 25487 1 243 . 1 1 26 26 TYR CB C 13 34.741 0.000 . . . . . A 26 TYR CB . 25487 1 244 . 1 1 26 26 TYR CD1 C 13 129.013 0.000 . . . . . A 26 TYR CD1 . 25487 1 245 . 1 1 26 26 TYR CE1 C 13 115.570 0.000 . . . . . A 26 TYR CE1 . 25487 1 246 . 1 1 26 26 TYR N N 15 123.059 0.000 . . . . . A 26 TYR N . 25487 1 247 . 1 1 27 27 VAL H H 1 9.012 0.000 . . . . . A 27 VAL H . 25487 1 248 . 1 1 27 27 VAL HA H 1 4.371 0.000 . . . . . A 27 VAL HA . 25487 1 249 . 1 1 27 27 VAL HB H 1 1.991 0.000 . . . . . A 27 VAL HB . 25487 1 250 . 1 1 27 27 VAL HG11 H 1 0.928 0.000 . . . . . A 27 VAL HG11 . 25487 1 251 . 1 1 27 27 VAL HG12 H 1 0.928 0.000 . . . . . A 27 VAL HG12 . 25487 1 252 . 1 1 27 27 VAL HG13 H 1 0.928 0.000 . . . . . A 27 VAL HG13 . 25487 1 253 . 1 1 27 27 VAL HG21 H 1 0.890 0.000 . . . . . A 27 VAL HG21 . 25487 1 254 . 1 1 27 27 VAL HG22 H 1 0.890 0.000 . . . . . A 27 VAL HG22 . 25487 1 255 . 1 1 27 27 VAL HG23 H 1 0.890 0.000 . . . . . A 27 VAL HG23 . 25487 1 256 . 1 1 27 27 VAL CA C 13 57.515 0.000 . . . . . A 27 VAL CA . 25487 1 257 . 1 1 27 27 VAL CB C 13 31.945 0.000 . . . . . A 27 VAL CB . 25487 1 258 . 1 1 27 27 VAL CG1 C 13 18.929 0.000 . . . . . A 27 VAL CG1 . 25487 1 259 . 1 1 27 27 VAL CG2 C 13 17.613 0.000 . . . . . A 27 VAL CG2 . 25487 1 260 . 1 1 27 27 VAL N N 15 116.468 0.000 . . . . . A 27 VAL N . 25487 1 261 . 1 1 28 28 CYS H H 1 8.874 0.000 . . . . . A 28 CYS H . 25487 1 262 . 1 1 28 28 CYS HA H 1 4.754 0.000 . . . . . A 28 CYS HA . 25487 1 263 . 1 1 28 28 CYS HB2 H 1 3.174 0.000 . . . . . A 28 CYS HB2 . 25487 1 264 . 1 1 28 28 CYS HB3 H 1 3.174 0.000 . . . . . A 28 CYS HB3 . 25487 1 265 . 1 1 28 28 CYS CA C 13 52.200 0.000 . . . . . A 28 CYS CA . 25487 1 266 . 1 1 28 28 CYS CB C 13 37.787 0.000 . . . . . A 28 CYS CB . 25487 1 267 . 1 1 28 28 CYS N N 15 124.932 0.000 . . . . . A 28 CYS N . 25487 1 268 . 1 1 29 29 ASP H H 1 8.603 0.000 . . . . . A 29 ASP H . 25487 1 269 . 1 1 29 29 ASP HA H 1 4.945 0.000 . . . . . A 29 ASP HA . 25487 1 270 . 1 1 29 29 ASP HB2 H 1 2.933 0.000 . . . . . A 29 ASP HB2 . 25487 1 271 . 1 1 29 29 ASP HB3 H 1 2.538 0.000 . . . . . A 29 ASP HB3 . 25487 1 272 . 1 1 29 29 ASP CA C 13 50.056 0.000 . . . . . A 29 ASP CA . 25487 1 273 . 1 1 29 29 ASP CB C 13 38.469 0.000 . . . . . A 29 ASP CB . 25487 1 274 . 1 1 29 29 ASP N N 15 131.592 0.000 . . . . . A 29 ASP N . 25487 1 275 . 1 1 30 30 CYS H H 1 8.480 0.000 . . . . . A 30 CYS H . 25487 1 276 . 1 1 30 30 CYS HA H 1 5.803 0.000 . . . . . A 30 CYS HA . 25487 1 277 . 1 1 30 30 CYS HB2 H 1 2.770 0.000 . . . . . A 30 CYS HB2 . 25487 1 278 . 1 1 30 30 CYS HB3 H 1 2.608 0.000 . . . . . A 30 CYS HB3 . 25487 1 279 . 1 1 30 30 CYS CA C 13 52.389 0.000 . . . . . A 30 CYS CA . 25487 1 280 . 1 1 30 30 CYS CB C 13 43.933 0.000 . . . . . A 30 CYS CB . 25487 1 281 . 1 1 30 30 CYS N N 15 122.694 0.000 . . . . . A 30 CYS N . 25487 1 282 . 1 1 31 31 PHE H H 1 9.062 0.000 . . . . . A 31 PHE H . 25487 1 283 . 1 1 31 31 PHE HA H 1 4.787 0.000 . . . . . A 31 PHE HA . 25487 1 284 . 1 1 31 31 PHE HB2 H 1 3.118 0.000 . . . . . A 31 PHE HB2 . 25487 1 285 . 1 1 31 31 PHE HB3 H 1 3.018 0.000 . . . . . A 31 PHE HB3 . 25487 1 286 . 1 1 31 31 PHE HD1 H 1 6.999 0.000 . . . . . A 31 PHE HD1 . 25487 1 287 . 1 1 31 31 PHE HD2 H 1 6.999 0.000 . . . . . A 31 PHE HD2 . 25487 1 288 . 1 1 31 31 PHE HE1 H 1 7.208 0.000 . . . . . A 31 PHE HE1 . 25487 1 289 . 1 1 31 31 PHE HE2 H 1 7.208 0.000 . . . . . A 31 PHE HE2 . 25487 1 290 . 1 1 31 31 PHE HZ H 1 7.168 0.000 . . . . . A 31 PHE HZ . 25487 1 291 . 1 1 31 31 PHE CB C 13 38.328 0.000 . . . . . A 31 PHE CB . 25487 1 292 . 1 1 31 31 PHE CD2 C 13 129.801 0.000 . . . . . A 31 PHE CD2 . 25487 1 293 . 1 1 31 31 PHE CE1 C 13 128.342 0.000 . . . . . A 31 PHE CE1 . 25487 1 294 . 1 1 31 31 PHE CZ C 13 127.137 0.000 . . . . . A 31 PHE CZ . 25487 1 295 . 1 1 31 31 PHE N N 15 121.135 0.000 . . . . . A 31 PHE N . 25487 1 296 . 1 1 32 32 TYR H H 1 8.614 0.000 . . . . . A 32 TYR H . 25487 1 297 . 1 1 32 32 TYR HA H 1 4.990 0.000 . . . . . A 32 TYR HA . 25487 1 298 . 1 1 32 32 TYR HB2 H 1 2.970 0.000 . . . . . A 32 TYR HB2 . 25487 1 299 . 1 1 32 32 TYR HB3 H 1 2.808 0.000 . . . . . A 32 TYR HB3 . 25487 1 300 . 1 1 32 32 TYR HD1 H 1 7.075 0.000 . . . . . A 32 TYR HD1 . 25487 1 301 . 1 1 32 32 TYR HD2 H 1 7.075 0.000 . . . . . A 32 TYR HD2 . 25487 1 302 . 1 1 32 32 TYR HE1 H 1 6.682 0.000 . . . . . A 32 TYR HE1 . 25487 1 303 . 1 1 32 32 TYR HE2 H 1 6.682 0.000 . . . . . A 32 TYR HE2 . 25487 1 304 . 1 1 32 32 TYR CA C 13 52.739 0.000 . . . . . A 32 TYR CA . 25487 1 305 . 1 1 32 32 TYR CB C 13 35.482 0.000 . . . . . A 32 TYR CB . 25487 1 306 . 1 1 32 32 TYR CD2 C 13 130.797 0.000 . . . . . A 32 TYR CD2 . 25487 1 307 . 1 1 32 32 TYR CE1 C 13 115.438 0.000 . . . . . A 32 TYR CE1 . 25487 1 308 . 1 1 32 32 TYR N N 15 120.021 0.000 . . . . . A 32 TYR N . 25487 1 309 . 1 1 33 33 PRO HA H 1 4.500 0.000 . . . . . A 33 PRO HA . 25487 1 310 . 1 1 33 33 PRO HB2 H 1 2.368 0.000 . . . . . A 33 PRO HB2 . 25487 1 311 . 1 1 33 33 PRO HB3 H 1 1.959 0.000 . . . . . A 33 PRO HB3 . 25487 1 312 . 1 1 33 33 PRO HG2 H 1 1.993 0.000 . . . . . A 33 PRO HG2 . 25487 1 313 . 1 1 33 33 PRO HG3 H 1 1.864 0.000 . . . . . A 33 PRO HG3 . 25487 1 314 . 1 1 33 33 PRO HD2 H 1 3.847 0.000 . . . . . A 33 PRO HD2 . 25487 1 315 . 1 1 33 33 PRO HD3 H 1 3.542 0.000 . . . . . A 33 PRO HD3 . 25487 1 316 . 1 1 33 33 PRO CA C 13 60.489 0.000 . . . . . A 33 PRO CA . 25487 1 317 . 1 1 33 33 PRO CB C 13 29.653 0.000 . . . . . A 33 PRO CB . 25487 1 318 . 1 1 33 33 PRO CG C 13 24.749 0.000 . . . . . A 33 PRO CG . 25487 1 319 . 1 1 33 33 PRO CD C 13 48.363 0.000 . . . . . A 33 PRO CD . 25487 1 320 . 1 1 34 34 GLU H H 1 8.516 0.000 . . . . . A 34 GLU H . 25487 1 321 . 1 1 34 34 GLU HA H 1 4.345 0.000 . . . . . A 34 GLU HA . 25487 1 322 . 1 1 34 34 GLU HB2 H 1 2.025 0.000 . . . . . A 34 GLU HB2 . 25487 1 323 . 1 1 34 34 GLU HB3 H 1 2.181 0.000 . . . . . A 34 GLU HB3 . 25487 1 324 . 1 1 34 34 GLU HG2 H 1 2.449 0.000 . . . . . A 34 GLU HG2 . 25487 1 325 . 1 1 34 34 GLU CA C 13 53.697 0.000 . . . . . A 34 GLU CA . 25487 1 326 . 1 1 34 34 GLU CB C 13 26.059 0.000 . . . . . A 34 GLU CB . 25487 1 327 . 1 1 34 34 GLU CG C 13 30.897 0.000 . . . . . A 34 GLU CG . 25487 1 328 . 1 1 34 34 GLU N N 15 119.222 0.000 . . . . . A 34 GLU N . 25487 1 329 . 1 1 35 35 GLY H H 1 8.209 0.000 . . . . . A 35 GLY H . 25487 1 330 . 1 1 35 35 GLY HA2 H 1 3.812 0.000 . . . . . A 35 GLY HA2 . 25487 1 331 . 1 1 35 35 GLY HA3 H 1 4.252 0.000 . . . . . A 35 GLY HA3 . 25487 1 332 . 1 1 35 35 GLY CA C 13 42.419 0.000 . . . . . A 35 GLY CA . 25487 1 333 . 1 1 35 35 GLY N N 15 109.836 0.000 . . . . . A 35 GLY N . 25487 1 334 . 1 1 36 36 GLU H H 1 8.190 0.000 . . . . . A 36 GLU H . 25487 1 335 . 1 1 36 36 GLU HA H 1 4.225 0.000 . . . . . A 36 GLU HA . 25487 1 336 . 1 1 36 36 GLU HB2 H 1 2.090 0.000 . . . . . A 36 GLU HB2 . 25487 1 337 . 1 1 36 36 GLU HB3 H 1 1.939 0.000 . . . . . A 36 GLU HB3 . 25487 1 338 . 1 1 36 36 GLU HG2 H 1 2.319 0.000 . . . . . A 36 GLU HG2 . 25487 1 339 . 1 1 36 36 GLU HG3 H 1 2.375 0.000 . . . . . A 36 GLU HG3 . 25487 1 340 . 1 1 36 36 GLU CA C 13 53.566 0.000 . . . . . A 36 GLU CA . 25487 1 341 . 1 1 36 36 GLU CB C 13 26.170 0.000 . . . . . A 36 GLU CB . 25487 1 342 . 1 1 36 36 GLU CG C 13 30.546 0.000 . . . . . A 36 GLU CG . 25487 1 343 . 1 1 36 36 GLU N N 15 119.666 0.000 . . . . . A 36 GLU N . 25487 1 344 . 1 1 37 37 ASP H H 1 8.305 0.000 . . . . . A 37 ASP H . 25487 1 345 . 1 1 37 37 ASP HA H 1 4.530 0.000 . . . . . A 37 ASP HA . 25487 1 346 . 1 1 37 37 ASP HB2 H 1 2.739 0.000 . . . . . A 37 ASP HB2 . 25487 1 347 . 1 1 37 37 ASP HB3 H 1 2.739 0.000 . . . . . A 37 ASP HB3 . 25487 1 348 . 1 1 37 37 ASP CA C 13 50.834 0.000 . . . . . A 37 ASP CA . 25487 1 349 . 1 1 37 37 ASP CB C 13 36.123 0.000 . . . . . A 37 ASP CB . 25487 1 350 . 1 1 37 37 ASP N N 15 117.788 0.000 . . . . . A 37 ASP N . 25487 1 351 . 1 1 38 38 LYS H H 1 7.950 0.000 . . . . . A 38 LYS H . 25487 1 352 . 1 1 38 38 LYS HA H 1 4.466 0.000 . . . . . A 38 LYS HA . 25487 1 353 . 1 1 38 38 LYS HB2 H 1 1.945 0.000 . . . . . A 38 LYS HB2 . 25487 1 354 . 1 1 38 38 LYS HB3 H 1 1.783 0.000 . . . . . A 38 LYS HB3 . 25487 1 355 . 1 1 38 38 LYS HG2 H 1 1.437 0.000 . . . . . A 38 LYS HG2 . 25487 1 356 . 1 1 38 38 LYS HG3 H 1 1.332 0.000 . . . . . A 38 LYS HG3 . 25487 1 357 . 1 1 38 38 LYS HD2 H 1 1.666 0.000 . . . . . A 38 LYS HD2 . 25487 1 358 . 1 1 38 38 LYS HD3 H 1 1.633 0.000 . . . . . A 38 LYS HD3 . 25487 1 359 . 1 1 38 38 LYS HE2 H 1 2.986 0.000 . . . . . A 38 LYS HE2 . 25487 1 360 . 1 1 38 38 LYS HE3 H 1 2.986 0.000 . . . . . A 38 LYS HE3 . 25487 1 361 . 1 1 38 38 LYS CA C 13 53.348 0.000 . . . . . A 38 LYS CA . 25487 1 362 . 1 1 38 38 LYS CB C 13 30.614 0.000 . . . . . A 38 LYS CB . 25487 1 363 . 1 1 38 38 LYS CG C 13 22.081 0.000 . . . . . A 38 LYS CG . 25487 1 364 . 1 1 38 38 LYS N N 15 119.545 0.000 . . . . . A 38 LYS N . 25487 1 365 . 1 1 39 39 THR H H 1 7.888 0.000 . . . . . A 39 THR H . 25487 1 366 . 1 1 39 39 THR HA H 1 4.323 0.000 . . . . . A 39 THR HA . 25487 1 367 . 1 1 39 39 THR HB H 1 4.025 0.000 . . . . . A 39 THR HB . 25487 1 368 . 1 1 39 39 THR HG21 H 1 1.177 0.000 . . . . . A 39 THR HG21 . 25487 1 369 . 1 1 39 39 THR HG22 H 1 1.177 0.000 . . . . . A 39 THR HG22 . 25487 1 370 . 1 1 39 39 THR HG23 H 1 1.177 0.000 . . . . . A 39 THR HG23 . 25487 1 371 . 1 1 39 39 THR CA C 13 59.508 0.000 . . . . . A 39 THR CA . 25487 1 372 . 1 1 39 39 THR CB C 13 67.653 0.000 . . . . . A 39 THR CB . 25487 1 373 . 1 1 39 39 THR CG2 C 13 18.962 0.000 . . . . . A 39 THR CG2 . 25487 1 374 . 1 1 39 39 THR N N 15 115.195 0.000 . . . . . A 39 THR N . 25487 1 375 . 1 1 40 40 GLU H H 1 8.345 0.000 . . . . . A 40 GLU H . 25487 1 376 . 1 1 40 40 GLU HA H 1 3.966 0.000 . . . . . A 40 GLU HA . 25487 1 377 . 1 1 40 40 GLU HB2 H 1 1.634 0.000 . . . . . A 40 GLU HB2 . 25487 1 378 . 1 1 40 40 GLU HB3 H 1 1.550 0.000 . . . . . A 40 GLU HB3 . 25487 1 379 . 1 1 40 40 GLU HG2 H 1 1.983 0.000 . . . . . A 40 GLU HG2 . 25487 1 380 . 1 1 40 40 GLU HG3 H 1 1.983 0.000 . . . . . A 40 GLU HG3 . 25487 1 381 . 1 1 40 40 GLU CA C 13 53.029 0.000 . . . . . A 40 GLU CA . 25487 1 382 . 1 1 40 40 GLU CB C 13 26.467 0.000 . . . . . A 40 GLU CB . 25487 1 383 . 1 1 40 40 GLU CG C 13 30.803 0.000 . . . . . A 40 GLU CG . 25487 1 384 . 1 1 40 40 GLU N N 15 124.664 0.000 . . . . . A 40 GLU N . 25487 1 385 . 1 1 41 41 VAL H H 1 8.377 0.000 . . . . . A 41 VAL H . 25487 1 386 . 1 1 41 41 VAL HA H 1 4.101 0.000 . . . . . A 41 VAL HA . 25487 1 387 . 1 1 41 41 VAL HB H 1 1.348 0.000 . . . . . A 41 VAL HB . 25487 1 388 . 1 1 41 41 VAL HG11 H 1 0.759 0.000 . . . . . A 41 VAL HG11 . 25487 1 389 . 1 1 41 41 VAL HG12 H 1 0.759 0.000 . . . . . A 41 VAL HG12 . 25487 1 390 . 1 1 41 41 VAL HG13 H 1 0.759 0.000 . . . . . A 41 VAL HG13 . 25487 1 391 . 1 1 41 41 VAL HG21 H 1 0.635 0.000 . . . . . A 41 VAL HG21 . 25487 1 392 . 1 1 41 41 VAL HG22 H 1 0.635 0.000 . . . . . A 41 VAL HG22 . 25487 1 393 . 1 1 41 41 VAL HG23 H 1 0.635 0.000 . . . . . A 41 VAL HG23 . 25487 1 394 . 1 1 41 41 VAL CA C 13 58.395 0.000 . . . . . A 41 VAL CA . 25487 1 395 . 1 1 41 41 VAL CB C 13 30.895 0.000 . . . . . A 41 VAL CB . 25487 1 396 . 1 1 41 41 VAL CG1 C 13 18.569 0.000 . . . . . A 41 VAL CG1 . 25487 1 397 . 1 1 41 41 VAL CG2 C 13 17.860 0.000 . . . . . A 41 VAL CG2 . 25487 1 398 . 1 1 41 41 VAL N N 15 124.551 0.000 . . . . . A 41 VAL N . 25487 1 399 . 1 1 42 42 CYS H H 1 8.712 0.000 . . . . . A 42 CYS H . 25487 1 400 . 1 1 42 42 CYS HA H 1 5.755 0.000 . . . . . A 42 CYS HA . 25487 1 401 . 1 1 42 42 CYS HB2 H 1 2.826 0.000 . . . . . A 42 CYS HB2 . 25487 1 402 . 1 1 42 42 CYS HB3 H 1 2.689 0.000 . . . . . A 42 CYS HB3 . 25487 1 403 . 1 1 42 42 CYS CA C 13 51.844 0.000 . . . . . A 42 CYS CA . 25487 1 404 . 1 1 42 42 CYS CB C 13 46.480 0.000 . . . . . A 42 CYS CB . 25487 1 405 . 1 1 42 42 CYS N N 15 122.732 0.000 . . . . . A 42 CYS N . 25487 1 406 . 1 1 43 43 SER H H 1 8.828 0.000 . . . . . A 43 SER H . 25487 1 407 . 1 1 43 43 SER HA H 1 5.220 0.000 . . . . . A 43 SER HA . 25487 1 408 . 1 1 43 43 SER HB2 H 1 3.669 0.000 . . . . . A 43 SER HB2 . 25487 1 409 . 1 1 43 43 SER HB3 H 1 3.398 0.000 . . . . . A 43 SER HB3 . 25487 1 410 . 1 1 43 43 SER CA C 13 54.110 0.000 . . . . . A 43 SER CA . 25487 1 411 . 1 1 43 43 SER CB C 13 64.091 0.000 . . . . . A 43 SER CB . 25487 1 412 . 1 1 43 43 SER N N 15 117.527 0.000 . . . . . A 43 SER N . 25487 1 413 . 1 1 44 44 CYS H H 1 7.936 0.000 . . . . . A 44 CYS H . 25487 1 414 . 1 1 44 44 CYS HA H 1 5.213 0.000 . . . . . A 44 CYS HA . 25487 1 415 . 1 1 44 44 CYS HB2 H 1 3.109 0.000 . . . . . A 44 CYS HB2 . 25487 1 416 . 1 1 44 44 CYS HB3 H 1 2.612 0.000 . . . . . A 44 CYS HB3 . 25487 1 417 . 1 1 44 44 CYS CA C 13 53.028 0.000 . . . . . A 44 CYS CA . 25487 1 418 . 1 1 44 44 CYS CB C 13 36.825 0.000 . . . . . A 44 CYS CB . 25487 1 419 . 1 1 44 44 CYS N N 15 120.721 0.000 . . . . . A 44 CYS N . 25487 1 420 . 1 1 45 45 GLN H H 1 9.892 0.000 . . . . . A 45 GLN H . 25487 1 421 . 1 1 45 45 GLN HA H 1 4.644 0.000 . . . . . A 45 GLN HA . 25487 1 422 . 1 1 45 45 GLN HB2 H 1 1.682 0.000 . . . . . A 45 GLN HB2 . 25487 1 423 . 1 1 45 45 GLN HB3 H 1 2.224 0.000 . . . . . A 45 GLN HB3 . 25487 1 424 . 1 1 45 45 GLN HG2 H 1 2.503 0.000 . . . . . A 45 GLN HG2 . 25487 1 425 . 1 1 45 45 GLN HG3 H 1 2.435 0.000 . . . . . A 45 GLN HG3 . 25487 1 426 . 1 1 45 45 GLN HE21 H 1 7.396 0.000 . . . . . A 45 GLN HE21 . 25487 1 427 . 1 1 45 45 GLN HE22 H 1 6.369 0.000 . . . . . A 45 GLN HE22 . 25487 1 428 . 1 1 45 45 GLN CB C 13 26.433 0.000 . . . . . A 45 GLN CB . 25487 1 429 . 1 1 45 45 GLN CG C 13 30.377 0.000 . . . . . A 45 GLN CG . 25487 1 430 . 1 1 45 45 GLN N N 15 124.614 0.000 . . . . . A 45 GLN N . 25487 1 431 . 1 1 45 45 GLN NE2 N 15 111.531 0.000 . . . . . A 45 GLN NE2 . 25487 1 432 . 1 1 46 46 GLN H H 1 8.849 0.000 . . . . . A 46 GLN H . 25487 1 433 . 1 1 46 46 GLN HA H 1 5.026 0.000 . . . . . A 46 GLN HA . 25487 1 434 . 1 1 46 46 GLN HB2 H 1 1.835 0.000 . . . . . A 46 GLN HB2 . 25487 1 435 . 1 1 46 46 GLN HB3 H 1 2.075 0.000 . . . . . A 46 GLN HB3 . 25487 1 436 . 1 1 46 46 GLN HG2 H 1 2.360 0.000 . . . . . A 46 GLN HG2 . 25487 1 437 . 1 1 46 46 GLN HG3 H 1 2.360 0.000 . . . . . A 46 GLN HG3 . 25487 1 438 . 1 1 46 46 GLN HE21 H 1 7.522 0.000 . . . . . A 46 GLN HE21 . 25487 1 439 . 1 1 46 46 GLN HE22 H 1 6.957 0.000 . . . . . A 46 GLN HE22 . 25487 1 440 . 1 1 46 46 GLN CB C 13 25.665 0.000 . . . . . A 46 GLN CB . 25487 1 441 . 1 1 46 46 GLN CG C 13 31.009 0.000 . . . . . A 46 GLN CG . 25487 1 442 . 1 1 46 46 GLN N N 15 120.933 0.000 . . . . . A 46 GLN N . 25487 1 443 . 1 1 46 46 GLN NE2 N 15 110.746 0.000 . . . . . A 46 GLN NE2 . 25487 1 444 . 1 1 47 47 PRO HA H 1 4.520 0.000 . . . . . A 47 PRO HA . 25487 1 445 . 1 1 47 47 PRO HB2 H 1 2.370 0.000 . . . . . A 47 PRO HB2 . 25487 1 446 . 1 1 47 47 PRO HB3 H 1 1.932 0.000 . . . . . A 47 PRO HB3 . 25487 1 447 . 1 1 47 47 PRO HG2 H 1 1.915 0.000 . . . . . A 47 PRO HG2 . 25487 1 448 . 1 1 47 47 PRO HG3 H 1 1.627 0.000 . . . . . A 47 PRO HG3 . 25487 1 449 . 1 1 47 47 PRO HD2 H 1 3.976 0.000 . . . . . A 47 PRO HD2 . 25487 1 450 . 1 1 47 47 PRO HD3 H 1 3.743 0.000 . . . . . A 47 PRO HD3 . 25487 1 451 . 1 1 47 47 PRO CA C 13 60.407 0.000 . . . . . A 47 PRO CA . 25487 1 452 . 1 1 47 47 PRO CB C 13 29.749 0.000 . . . . . A 47 PRO CB . 25487 1 453 . 1 1 47 47 PRO CG C 13 24.722 0.000 . . . . . A 47 PRO CG . 25487 1 454 . 1 1 47 47 PRO CD C 13 48.143 0.000 . . . . . A 47 PRO CD . 25487 1 455 . 1 1 48 48 LYS H H 1 8.931 0.000 . . . . . A 48 LYS H . 25487 1 456 . 1 1 48 48 LYS HA H 1 4.053 0.000 . . . . . A 48 LYS HA . 25487 1 457 . 1 1 48 48 LYS HB2 H 1 1.940 0.000 . . . . . A 48 LYS HB2 . 25487 1 458 . 1 1 48 48 LYS HB3 H 1 1.877 0.000 . . . . . A 48 LYS HB3 . 25487 1 459 . 1 1 48 48 LYS HG2 H 1 1.440 0.000 . . . . . A 48 LYS HG2 . 25487 1 460 . 1 1 48 48 LYS HG3 H 1 1.390 0.000 . . . . . A 48 LYS HG3 . 25487 1 461 . 1 1 48 48 LYS HD2 H 1 1.568 0.000 . . . . . A 48 LYS HD2 . 25487 1 462 . 1 1 48 48 LYS HD3 H 1 1.568 0.000 . . . . . A 48 LYS HD3 . 25487 1 463 . 1 1 48 48 LYS HE2 H 1 2.961 0.000 . . . . . A 48 LYS HE2 . 25487 1 464 . 1 1 48 48 LYS HE3 H 1 2.961 0.000 . . . . . A 48 LYS HE3 . 25487 1 465 . 1 1 48 48 LYS CA C 13 56.584 0.000 . . . . . A 48 LYS CA . 25487 1 466 . 1 1 48 48 LYS CB C 13 30.564 0.000 . . . . . A 48 LYS CB . 25487 1 467 . 1 1 48 48 LYS N N 15 124.003 0.000 . . . . . A 48 LYS N . 25487 1 468 . 1 1 49 49 SER H H 1 8.702 0.000 . . . . . A 49 SER H . 25487 1 469 . 1 1 49 49 SER HA H 1 3.995 0.000 . . . . . A 49 SER HA . 25487 1 470 . 1 1 49 49 SER HB2 H 1 3.914 0.000 . . . . . A 49 SER HB2 . 25487 1 471 . 1 1 49 49 SER HB3 H 1 3.725 0.000 . . . . . A 49 SER HB3 . 25487 1 472 . 1 1 49 49 SER CA C 13 55.458 0.000 . . . . . A 49 SER CA . 25487 1 473 . 1 1 49 49 SER CB C 13 61.270 0.000 . . . . . A 49 SER CB . 25487 1 474 . 1 1 49 49 SER N N 15 113.527 0.000 . . . . . A 49 SER N . 25487 1 475 . 1 1 50 50 HIS H H 1 7.664 0.000 . . . . . A 50 HIS H . 25487 1 476 . 1 1 50 50 HIS HA H 1 4.327 0.000 . . . . . A 50 HIS HA . 25487 1 477 . 1 1 50 50 HIS HB2 H 1 3.255 0.000 . . . . . A 50 HIS HB2 . 25487 1 478 . 1 1 50 50 HIS HB3 H 1 3.196 0.000 . . . . . A 50 HIS HB3 . 25487 1 479 . 1 1 50 50 HIS HD2 H 1 7.181 0.000 . . . . . A 50 HIS HD2 . 25487 1 480 . 1 1 50 50 HIS HE1 H 1 8.582 0.000 . . . . . A 50 HIS HE1 . 25487 1 481 . 1 1 50 50 HIS CB C 13 26.455 0.000 . . . . . A 50 HIS CB . 25487 1 482 . 1 1 50 50 HIS CD2 C 13 117.476 0.000 . . . . . A 50 HIS CD2 . 25487 1 483 . 1 1 50 50 HIS N N 15 119.669 0.000 . . . . . A 50 HIS N . 25487 1 484 . 1 1 51 51 LYS H H 1 7.825 0.000 . . . . . A 51 LYS H . 25487 1 485 . 1 1 51 51 LYS HA H 1 4.093 0.000 . . . . . A 51 LYS HA . 25487 1 486 . 1 1 51 51 LYS HB2 H 1 1.954 0.000 . . . . . A 51 LYS HB2 . 25487 1 487 . 1 1 51 51 LYS HB3 H 1 1.954 0.000 . . . . . A 51 LYS HB3 . 25487 1 488 . 1 1 51 51 LYS HG2 H 1 1.417 0.000 . . . . . A 51 LYS HG2 . 25487 1 489 . 1 1 51 51 LYS HG3 H 1 1.336 0.000 . . . . . A 51 LYS HG3 . 25487 1 490 . 1 1 51 51 LYS HD2 H 1 1.535 0.000 . . . . . A 51 LYS HD2 . 25487 1 491 . 1 1 51 51 LYS HD3 H 1 1.535 0.000 . . . . . A 51 LYS HD3 . 25487 1 492 . 1 1 51 51 LYS HE2 H 1 3.088 0.000 . . . . . A 51 LYS HE2 . 25487 1 493 . 1 1 51 51 LYS HE3 H 1 2.771 0.000 . . . . . A 51 LYS HE3 . 25487 1 494 . 1 1 51 51 LYS CA C 13 56.752 0.000 . . . . . A 51 LYS CA . 25487 1 495 . 1 1 51 51 LYS CB C 13 30.381 0.000 . . . . . A 51 LYS CB . 25487 1 496 . 1 1 51 51 LYS CG C 13 22.084 0.000 . . . . . A 51 LYS CG . 25487 1 497 . 1 1 51 51 LYS CD C 13 26.450 0.000 . . . . . A 51 LYS CD . 25487 1 498 . 1 1 51 51 LYS N N 15 120.030 0.000 . . . . . A 51 LYS N . 25487 1 499 . 1 1 52 52 ILE H H 1 8.223 0.000 . . . . . A 52 ILE H . 25487 1 500 . 1 1 52 52 ILE HA H 1 3.721 0.000 . . . . . A 52 ILE HA . 25487 1 501 . 1 1 52 52 ILE HB H 1 1.942 0.000 . . . . . A 52 ILE HB . 25487 1 502 . 1 1 52 52 ILE HG12 H 1 1.710 0.000 . . . . . A 52 ILE HG12 . 25487 1 503 . 1 1 52 52 ILE HG13 H 1 1.204 0.000 . . . . . A 52 ILE HG13 . 25487 1 504 . 1 1 52 52 ILE HG21 H 1 0.919 0.000 . . . . . A 52 ILE HG21 . 25487 1 505 . 1 1 52 52 ILE HG22 H 1 0.919 0.000 . . . . . A 52 ILE HG22 . 25487 1 506 . 1 1 52 52 ILE HG23 H 1 0.919 0.000 . . . . . A 52 ILE HG23 . 25487 1 507 . 1 1 52 52 ILE HD11 H 1 0.859 0.000 . . . . . A 52 ILE HD11 . 25487 1 508 . 1 1 52 52 ILE HD12 H 1 0.859 0.000 . . . . . A 52 ILE HD12 . 25487 1 509 . 1 1 52 52 ILE HD13 H 1 0.859 0.000 . . . . . A 52 ILE HD13 . 25487 1 510 . 1 1 52 52 ILE CA C 13 61.825 0.000 . . . . . A 52 ILE CA . 25487 1 511 . 1 1 52 52 ILE CB C 13 35.006 0.000 . . . . . A 52 ILE CB . 25487 1 512 . 1 1 52 52 ILE CG1 C 13 24.601 0.000 . . . . . A 52 ILE CG1 . 25487 1 513 . 1 1 52 52 ILE CG2 C 13 15.066 0.000 . . . . . A 52 ILE CG2 . 25487 1 514 . 1 1 52 52 ILE CD1 C 13 10.509 0.000 . . . . . A 52 ILE CD1 . 25487 1 515 . 1 1 52 52 ILE N N 15 118.914 0.000 . . . . . A 52 ILE N . 25487 1 516 . 1 1 53 53 ALA H H 1 8.066 0.000 . . . . . A 53 ALA H . 25487 1 517 . 1 1 53 53 ALA HA H 1 3.956 0.000 . . . . . A 53 ALA HA . 25487 1 518 . 1 1 53 53 ALA HB1 H 1 1.525 0.000 . . . . . A 53 ALA HB1 . 25487 1 519 . 1 1 53 53 ALA HB2 H 1 1.525 0.000 . . . . . A 53 ALA HB2 . 25487 1 520 . 1 1 53 53 ALA HB3 H 1 1.525 0.000 . . . . . A 53 ALA HB3 . 25487 1 521 . 1 1 53 53 ALA CA C 13 53.143 0.000 . . . . . A 53 ALA CA . 25487 1 522 . 1 1 53 53 ALA CB C 13 16.746 0.000 . . . . . A 53 ALA CB . 25487 1 523 . 1 1 53 53 ALA N N 15 120.985 0.000 . . . . . A 53 ALA N . 25487 1 524 . 1 1 54 54 GLU H H 1 8.160 0.000 . . . . . A 54 GLU H . 25487 1 525 . 1 1 54 54 GLU HA H 1 3.933 0.000 . . . . . A 54 GLU HA . 25487 1 526 . 1 1 54 54 GLU HB2 H 1 2.162 0.000 . . . . . A 54 GLU HB2 . 25487 1 527 . 1 1 54 54 GLU HB3 H 1 2.162 0.000 . . . . . A 54 GLU HB3 . 25487 1 528 . 1 1 54 54 GLU HG2 H 1 2.602 0.000 . . . . . A 54 GLU HG2 . 25487 1 529 . 1 1 54 54 GLU HG3 H 1 2.350 0.000 . . . . . A 54 GLU HG3 . 25487 1 530 . 1 1 54 54 GLU CB C 13 26.848 0.000 . . . . . A 54 GLU CB . 25487 1 531 . 1 1 54 54 GLU CG C 13 32.744 0.000 . . . . . A 54 GLU CG . 25487 1 532 . 1 1 54 54 GLU N N 15 115.137 0.000 . . . . . A 54 GLU N . 25487 1 533 . 1 1 55 55 LYS H H 1 7.732 0.000 . . . . . A 55 LYS H . 25487 1 534 . 1 1 55 55 LYS HA H 1 4.156 0.000 . . . . . A 55 LYS HA . 25487 1 535 . 1 1 55 55 LYS HB2 H 1 2.092 0.000 . . . . . A 55 LYS HB2 . 25487 1 536 . 1 1 55 55 LYS HB3 H 1 1.935 0.000 . . . . . A 55 LYS HB3 . 25487 1 537 . 1 1 55 55 LYS HG2 H 1 1.568 0.000 . . . . . A 55 LYS HG2 . 25487 1 538 . 1 1 55 55 LYS HG3 H 1 1.550 0.000 . . . . . A 55 LYS HG3 . 25487 1 539 . 1 1 55 55 LYS HD2 H 1 1.635 0.000 . . . . . A 55 LYS HD2 . 25487 1 540 . 1 1 55 55 LYS HD3 H 1 1.713 0.000 . . . . . A 55 LYS HD3 . 25487 1 541 . 1 1 55 55 LYS HE2 H 1 2.967 0.000 . . . . . A 55 LYS HE2 . 25487 1 542 . 1 1 55 55 LYS HE3 H 1 2.967 0.000 . . . . . A 55 LYS HE3 . 25487 1 543 . 1 1 55 55 LYS CA C 13 56.427 0.000 . . . . . A 55 LYS CA . 25487 1 544 . 1 1 55 55 LYS N N 15 118.610 0.000 . . . . . A 55 LYS N . 25487 1 545 . 1 1 56 56 ILE H H 1 8.022 0.000 . . . . . A 56 ILE H . 25487 1 546 . 1 1 56 56 ILE HA H 1 3.627 0.000 . . . . . A 56 ILE HA . 25487 1 547 . 1 1 56 56 ILE HB H 1 2.023 0.000 . . . . . A 56 ILE HB . 25487 1 548 . 1 1 56 56 ILE HG12 H 1 1.057 0.000 . . . . . A 56 ILE HG12 . 25487 1 549 . 1 1 56 56 ILE HG13 H 1 1.893 0.000 . . . . . A 56 ILE HG13 . 25487 1 550 . 1 1 56 56 ILE HG21 H 1 0.879 0.000 . . . . . A 56 ILE HG21 . 25487 1 551 . 1 1 56 56 ILE HG22 H 1 0.879 0.000 . . . . . A 56 ILE HG22 . 25487 1 552 . 1 1 56 56 ILE HG23 H 1 0.879 0.000 . . . . . A 56 ILE HG23 . 25487 1 553 . 1 1 56 56 ILE HD11 H 1 0.838 0.000 . . . . . A 56 ILE HD11 . 25487 1 554 . 1 1 56 56 ILE HD12 H 1 0.838 0.000 . . . . . A 56 ILE HD12 . 25487 1 555 . 1 1 56 56 ILE HD13 H 1 0.838 0.000 . . . . . A 56 ILE HD13 . 25487 1 556 . 1 1 56 56 ILE CA C 13 62.898 0.000 . . . . . A 56 ILE CA . 25487 1 557 . 1 1 56 56 ILE CB C 13 35.143 0.000 . . . . . A 56 ILE CB . 25487 1 558 . 1 1 56 56 ILE CG2 C 13 14.682 0.000 . . . . . A 56 ILE CG2 . 25487 1 559 . 1 1 56 56 ILE CD1 C 13 11.220 0.000 . . . . . A 56 ILE CD1 . 25487 1 560 . 1 1 56 56 ILE N N 15 119.173 0.000 . . . . . A 56 ILE N . 25487 1 561 . 1 1 57 57 ILE H H 1 8.370 0.000 . . . . . A 57 ILE H . 25487 1 562 . 1 1 57 57 ILE HA H 1 3.588 0.000 . . . . . A 57 ILE HA . 25487 1 563 . 1 1 57 57 ILE HB H 1 1.952 0.000 . . . . . A 57 ILE HB . 25487 1 564 . 1 1 57 57 ILE HG12 H 1 1.104 0.000 . . . . . A 57 ILE HG12 . 25487 1 565 . 1 1 57 57 ILE HG13 H 1 1.786 0.000 . . . . . A 57 ILE HG13 . 25487 1 566 . 1 1 57 57 ILE HG21 H 1 0.955 0.000 . . . . . A 57 ILE HG21 . 25487 1 567 . 1 1 57 57 ILE HG22 H 1 0.955 0.000 . . . . . A 57 ILE HG22 . 25487 1 568 . 1 1 57 57 ILE HG23 H 1 0.955 0.000 . . . . . A 57 ILE HG23 . 25487 1 569 . 1 1 57 57 ILE HD11 H 1 0.860 0.000 . . . . . A 57 ILE HD11 . 25487 1 570 . 1 1 57 57 ILE HD12 H 1 0.860 0.000 . . . . . A 57 ILE HD12 . 25487 1 571 . 1 1 57 57 ILE HD13 H 1 0.860 0.000 . . . . . A 57 ILE HD13 . 25487 1 572 . 1 1 57 57 ILE CA C 13 62.898 0.000 . . . . . A 57 ILE CA . 25487 1 573 . 1 1 57 57 ILE CB C 13 35.037 0.000 . . . . . A 57 ILE CB . 25487 1 574 . 1 1 57 57 ILE CG2 C 13 14.961 0.000 . . . . . A 57 ILE CG2 . 25487 1 575 . 1 1 57 57 ILE CD1 C 13 10.712 0.000 . . . . . A 57 ILE CD1 . 25487 1 576 . 1 1 57 57 ILE N N 15 120.239 0.000 . . . . . A 57 ILE N . 25487 1 577 . 1 1 58 58 ASP H H 1 8.458 0.000 . . . . . A 58 ASP H . 25487 1 578 . 1 1 58 58 ASP HA H 1 4.412 0.000 . . . . . A 58 ASP HA . 25487 1 579 . 1 1 58 58 ASP HB2 H 1 2.836 0.000 . . . . . A 58 ASP HB2 . 25487 1 580 . 1 1 58 58 ASP HB3 H 1 2.960 0.000 . . . . . A 58 ASP HB3 . 25487 1 581 . 1 1 58 58 ASP CA C 13 54.174 0.000 . . . . . A 58 ASP CA . 25487 1 582 . 1 1 58 58 ASP CB C 13 36.195 0.000 . . . . . A 58 ASP CB . 25487 1 583 . 1 1 58 58 ASP N N 15 118.234 0.000 . . . . . A 58 ASP N . 25487 1 584 . 1 1 59 59 LYS H H 1 7.928 0.000 . . . . . A 59 LYS H . 25487 1 585 . 1 1 59 59 LYS HA H 1 4.250 0.000 . . . . . A 59 LYS HA . 25487 1 586 . 1 1 59 59 LYS HB2 H 1 2.023 0.000 . . . . . A 59 LYS HB2 . 25487 1 587 . 1 1 59 59 LYS HB3 H 1 1.953 0.000 . . . . . A 59 LYS HB3 . 25487 1 588 . 1 1 59 59 LYS HG2 H 1 1.528 0.000 . . . . . A 59 LYS HG2 . 25487 1 589 . 1 1 59 59 LYS HG3 H 1 1.553 0.000 . . . . . A 59 LYS HG3 . 25487 1 590 . 1 1 59 59 LYS HD2 H 1 1.734 0.000 . . . . . A 59 LYS HD2 . 25487 1 591 . 1 1 59 59 LYS HD3 H 1 1.734 0.000 . . . . . A 59 LYS HD3 . 25487 1 592 . 1 1 59 59 LYS HE2 H 1 2.979 0.000 . . . . . A 59 LYS HE2 . 25487 1 593 . 1 1 59 59 LYS HE3 H 1 2.979 0.000 . . . . . A 59 LYS HE3 . 25487 1 594 . 1 1 59 59 LYS CA C 13 54.931 0.000 . . . . . A 59 LYS CA . 25487 1 595 . 1 1 59 59 LYS CB C 13 30.061 0.000 . . . . . A 59 LYS CB . 25487 1 596 . 1 1 59 59 LYS N N 15 119.380 0.000 . . . . . A 59 LYS N . 25487 1 597 . 1 1 60 60 ALA H H 1 8.699 0.000 . . . . . A 60 ALA H . 25487 1 598 . 1 1 60 60 ALA HA H 1 3.985 0.000 . . . . . A 60 ALA HA . 25487 1 599 . 1 1 60 60 ALA HB1 H 1 1.520 0.000 . . . . . A 60 ALA HB1 . 25487 1 600 . 1 1 60 60 ALA HB2 H 1 1.520 0.000 . . . . . A 60 ALA HB2 . 25487 1 601 . 1 1 60 60 ALA HB3 H 1 1.520 0.000 . . . . . A 60 ALA HB3 . 25487 1 602 . 1 1 60 60 ALA CA C 13 52.813 0.000 . . . . . A 60 ALA CA . 25487 1 603 . 1 1 60 60 ALA CB C 13 15.797 0.000 . . . . . A 60 ALA CB . 25487 1 604 . 1 1 60 60 ALA N N 15 123.604 0.000 . . . . . A 60 ALA N . 25487 1 605 . 1 1 61 61 LYS H H 1 8.361 0.000 . . . . . A 61 LYS H . 25487 1 606 . 1 1 61 61 LYS HA H 1 4.018 0.000 . . . . . A 61 LYS HA . 25487 1 607 . 1 1 61 61 LYS HB2 H 1 2.018 0.000 . . . . . A 61 LYS HB2 . 25487 1 608 . 1 1 61 61 LYS HB3 H 1 1.952 0.000 . . . . . A 61 LYS HB3 . 25487 1 609 . 1 1 61 61 LYS HG2 H 1 1.329 0.000 . . . . . A 61 LYS HG2 . 25487 1 610 . 1 1 61 61 LYS HG3 H 1 1.329 0.000 . . . . . A 61 LYS HG3 . 25487 1 611 . 1 1 61 61 LYS HD2 H 1 1.719 0.000 . . . . . A 61 LYS HD2 . 25487 1 612 . 1 1 61 61 LYS HD3 H 1 1.719 0.000 . . . . . A 61 LYS HD3 . 25487 1 613 . 1 1 61 61 LYS HE2 H 1 2.958 0.000 . . . . . A 61 LYS HE2 . 25487 1 614 . 1 1 61 61 LYS HE3 H 1 2.958 0.000 . . . . . A 61 LYS HE3 . 25487 1 615 . 1 1 61 61 LYS CA C 13 56.785 0.000 . . . . . A 61 LYS CA . 25487 1 616 . 1 1 61 61 LYS CB C 13 30.507 0.000 . . . . . A 61 LYS CB . 25487 1 617 . 1 1 61 61 LYS N N 15 115.317 0.000 . . . . . A 61 LYS N . 25487 1 618 . 1 1 62 62 THR H H 1 7.510 0.000 . . . . . A 62 THR H . 25487 1 619 . 1 1 62 62 THR HA H 1 4.368 0.000 . . . . . A 62 THR HA . 25487 1 620 . 1 1 62 62 THR HB H 1 4.395 0.000 . . . . . A 62 THR HB . 25487 1 621 . 1 1 62 62 THR HG21 H 1 1.328 0.000 . . . . . A 62 THR HG21 . 25487 1 622 . 1 1 62 62 THR HG22 H 1 1.328 0.000 . . . . . A 62 THR HG22 . 25487 1 623 . 1 1 62 62 THR HG23 H 1 1.328 0.000 . . . . . A 62 THR HG23 . 25487 1 624 . 1 1 62 62 THR CA C 13 60.427 0.000 . . . . . A 62 THR CA . 25487 1 625 . 1 1 62 62 THR CB C 13 67.179 0.000 . . . . . A 62 THR CB . 25487 1 626 . 1 1 62 62 THR CG2 C 13 19.169 0.000 . . . . . A 62 THR CG2 . 25487 1 627 . 1 1 62 62 THR N N 15 107.298 0.000 . . . . . A 62 THR N . 25487 1 628 . 1 1 63 63 THR H H 1 7.651 0.000 . . . . . A 63 THR H . 25487 1 629 . 1 1 63 63 THR HA H 1 4.328 0.000 . . . . . A 63 THR HA . 25487 1 630 . 1 1 63 63 THR HB H 1 4.018 0.000 . . . . . A 63 THR HB . 25487 1 631 . 1 1 63 63 THR HG21 H 1 1.241 0.000 . . . . . A 63 THR HG21 . 25487 1 632 . 1 1 63 63 THR HG22 H 1 1.241 0.000 . . . . . A 63 THR HG22 . 25487 1 633 . 1 1 63 63 THR HG23 H 1 1.241 0.000 . . . . . A 63 THR HG23 . 25487 1 634 . 1 1 63 63 THR CA C 13 61.695 0.000 . . . . . A 63 THR CA . 25487 1 635 . 1 1 63 63 THR CB C 13 67.641 0.000 . . . . . A 63 THR CB . 25487 1 636 . 1 1 63 63 THR CG2 C 13 19.187 0.000 . . . . . A 63 THR CG2 . 25487 1 637 . 1 1 63 63 THR N N 15 115.701 0.000 . . . . . A 63 THR N . 25487 1 638 . 1 1 64 64 LEU H H 1 7.746 0.000 . . . . . A 64 LEU H . 25487 1 639 . 1 1 64 64 LEU HA H 1 4.375 0.000 . . . . . A 64 LEU HA . 25487 1 640 . 1 1 64 64 LEU HB2 H 1 1.619 0.000 . . . . . A 64 LEU HB2 . 25487 1 641 . 1 1 64 64 LEU HB3 H 1 1.823 0.000 . . . . . A 64 LEU HB3 . 25487 1 642 . 1 1 64 64 LEU HG H 1 1.260 0.000 . . . . . A 64 LEU HG . 25487 1 643 . 1 1 64 64 LEU HD11 H 1 0.900 0.000 . . . . . A 64 LEU HD11 . 25487 1 644 . 1 1 64 64 LEU HD12 H 1 0.900 0.000 . . . . . A 64 LEU HD12 . 25487 1 645 . 1 1 64 64 LEU HD13 H 1 0.900 0.000 . . . . . A 64 LEU HD13 . 25487 1 646 . 1 1 64 64 LEU HD21 H 1 0.926 0.000 . . . . . A 64 LEU HD21 . 25487 1 647 . 1 1 64 64 LEU HD22 H 1 0.926 0.000 . . . . . A 64 LEU HD22 . 25487 1 648 . 1 1 64 64 LEU HD23 H 1 0.926 0.000 . . . . . A 64 LEU HD23 . 25487 1 649 . 1 1 64 64 LEU CA C 13 51.373 0.000 . . . . . A 64 LEU CA . 25487 1 650 . 1 1 64 64 LEU CB C 13 39.506 0.000 . . . . . A 64 LEU CB . 25487 1 651 . 1 1 64 64 LEU CD1 C 13 19.575 0.000 . . . . . A 64 LEU CD1 . 25487 1 652 . 1 1 64 64 LEU CD2 C 13 23.132 0.000 . . . . . A 64 LEU CD2 . 25487 1 653 . 1 1 64 64 LEU N N 15 120.450 0.000 . . . . . A 64 LEU N . 25487 1 stop_ save_