data_30039 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30039 _Entry.Title ; NMR structure of antibacterial factor-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-23 _Entry.Accession_date 2016-03-23 _Entry.Last_release_date 2016-03-30 _Entry.Original_release_date 2016-03-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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 K. Masakatsu K. . . . 30039 2 Y. Umetsu Y. . . . 30039 3 F. Rumi F. . . . 30039 4 T. Kikukawa T. . . . 30039 5 S. Ohki S. . . . 30039 6 M. Mizuguchi M. . . . 30039 7 M. Demura M. . . . 30039 8 T. Aizawa T. . . . 30039 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CYANA 2.1' . 30039 'antimicrobial peptide' . 30039 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30039 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 197 30039 '15N chemical shifts' 59 30039 '1H chemical shifts' 404 30039 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-03-27 . original BMRB . 30039 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5IX5 'BMRB Entry Tracking System' 30039 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30039 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR structure of ABF-2 (antibacterial factor-2) from C. elegans and the interaction with membrane mimetic systems ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Rumi F. . . . 30039 1 2 M. Kamiya M. . . . 30039 1 3 Y. Umetsu Y. . . . 30039 1 4 T. Kikukawa T. . . . 30039 1 5 M. Demura M. . . . 30039 1 6 T. Aizawa T. . . . 30039 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30039 _Assembly.ID 1 _Assembly.Name 'Antibacterial factor-related peptide 2' _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 . . . . . . 30039 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30039 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Antibacterial factor-related peptide 2' _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 ; MDIDFSTCARMDVPILKKAA QGLCITSCSMQNCGTGSCKK RSGRPTCVCYRCANGGGDIP LGALIKRG ; _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 68 _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 7140.460 _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 MET . 30039 1 2 2 ASP . 30039 1 3 3 ILE . 30039 1 4 4 ASP . 30039 1 5 5 PHE . 30039 1 6 6 SER . 30039 1 7 7 THR . 30039 1 8 8 CYS . 30039 1 9 9 ALA . 30039 1 10 10 ARG . 30039 1 11 11 MET . 30039 1 12 12 ASP . 30039 1 13 13 VAL . 30039 1 14 14 PRO . 30039 1 15 15 ILE . 30039 1 16 16 LEU . 30039 1 17 17 LYS . 30039 1 18 18 LYS . 30039 1 19 19 ALA . 30039 1 20 20 ALA . 30039 1 21 21 GLN . 30039 1 22 22 GLY . 30039 1 23 23 LEU . 30039 1 24 24 CYS . 30039 1 25 25 ILE . 30039 1 26 26 THR . 30039 1 27 27 SER . 30039 1 28 28 CYS . 30039 1 29 29 SER . 30039 1 30 30 MET . 30039 1 31 31 GLN . 30039 1 32 32 ASN . 30039 1 33 33 CYS . 30039 1 34 34 GLY . 30039 1 35 35 THR . 30039 1 36 36 GLY . 30039 1 37 37 SER . 30039 1 38 38 CYS . 30039 1 39 39 LYS . 30039 1 40 40 LYS . 30039 1 41 41 ARG . 30039 1 42 42 SER . 30039 1 43 43 GLY . 30039 1 44 44 ARG . 30039 1 45 45 PRO . 30039 1 46 46 THR . 30039 1 47 47 CYS . 30039 1 48 48 VAL . 30039 1 49 49 CYS . 30039 1 50 50 TYR . 30039 1 51 51 ARG . 30039 1 52 52 CYS . 30039 1 53 53 ALA . 30039 1 54 54 ASN . 30039 1 55 55 GLY . 30039 1 56 56 GLY . 30039 1 57 57 GLY . 30039 1 58 58 ASP . 30039 1 59 59 ILE . 30039 1 60 60 PRO . 30039 1 61 61 LEU . 30039 1 62 62 GLY . 30039 1 63 63 ALA . 30039 1 64 64 LEU . 30039 1 65 65 ILE . 30039 1 66 66 LYS . 30039 1 67 67 ARG . 30039 1 68 68 GLY . 30039 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 . MET 1 1 30039 1 . ASP 2 2 30039 1 . ILE 3 3 30039 1 . ASP 4 4 30039 1 . PHE 5 5 30039 1 . SER 6 6 30039 1 . THR 7 7 30039 1 . CYS 8 8 30039 1 . ALA 9 9 30039 1 . ARG 10 10 30039 1 . MET 11 11 30039 1 . ASP 12 12 30039 1 . VAL 13 13 30039 1 . PRO 14 14 30039 1 . ILE 15 15 30039 1 . LEU 16 16 30039 1 . LYS 17 17 30039 1 . LYS 18 18 30039 1 . ALA 19 19 30039 1 . ALA 20 20 30039 1 . GLN 21 21 30039 1 . GLY 22 22 30039 1 . LEU 23 23 30039 1 . CYS 24 24 30039 1 . ILE 25 25 30039 1 . THR 26 26 30039 1 . SER 27 27 30039 1 . CYS 28 28 30039 1 . SER 29 29 30039 1 . MET 30 30 30039 1 . GLN 31 31 30039 1 . ASN 32 32 30039 1 . CYS 33 33 30039 1 . GLY 34 34 30039 1 . THR 35 35 30039 1 . GLY 36 36 30039 1 . SER 37 37 30039 1 . CYS 38 38 30039 1 . LYS 39 39 30039 1 . LYS 40 40 30039 1 . ARG 41 41 30039 1 . SER 42 42 30039 1 . GLY 43 43 30039 1 . ARG 44 44 30039 1 . PRO 45 45 30039 1 . THR 46 46 30039 1 . CYS 47 47 30039 1 . VAL 48 48 30039 1 . CYS 49 49 30039 1 . TYR 50 50 30039 1 . ARG 51 51 30039 1 . CYS 52 52 30039 1 . ALA 53 53 30039 1 . ASN 54 54 30039 1 . GLY 55 55 30039 1 . GLY 56 56 30039 1 . GLY 57 57 30039 1 . ASP 58 58 30039 1 . ILE 59 59 30039 1 . PRO 60 60 30039 1 . LEU 61 61 30039 1 . GLY 62 62 30039 1 . ALA 63 63 30039 1 . LEU 64 64 30039 1 . ILE 65 65 30039 1 . LYS 66 66 30039 1 . ARG 67 67 30039 1 . GLY 68 68 30039 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 30039 _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 . 6239 organism . 'Caenorhabditis elegans' nematodes . . Eukaryota Metazoa Caenorhabditis elegans . . . . . . . . . . . 'abf-2, C50F2.10' . 30039 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 30039 _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 . . . . . . . . . . 30039 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30039 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 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 'Antibacterial factor-2' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30039 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30039 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30039 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30039 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-100% 15N] Antibacterial factor-2, 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 'Antibacterial factor-2' '[U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30039 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30039 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30039 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30039 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30039 1 pH 5.7 . pH 30039 1 pressure 1 . atm 30039 1 temperature 298 . K 30039 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30039 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30039 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30039 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30039 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30039 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30039 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30039 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30039 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30039 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30039 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30039 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30039 4 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 30039 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30039 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 30039 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 30039 1 2 NMR_spectrometer_2 Bruker DRX . 800 . . . 30039 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 30039 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 1 8 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 1 12 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 1 13 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 1 14 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30039 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 30039 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30039 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30039 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30039 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 30039 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30039 1 2 '3D HNCACB' . . . 30039 1 4 '3D HNCA' . . . 30039 1 5 '3D H(CCO)NH' . . . 30039 1 7 '3D HCCH-TOCSY' . . . 30039 1 9 '3D 1H-15N NOESY' . . . 30039 1 10 '3D 1H-13C NOESY' . . . 30039 1 11 '2D 1H-13C HSQC' . . . 30039 1 12 '2D 1H-13C HSQC aromatic' . . . 30039 1 13 '3D C(CO)NH' . . . 30039 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 2 $software_2 . . 30039 1 4 $software_4 . . 30039 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 MET HA H 1 4.019 0.000 . . . . . A 1 MET HA . 30039 1 2 . 1 1 1 1 MET HB2 H 1 2.563 0.000 . . . . . A 1 MET HB2 . 30039 1 3 . 1 1 1 1 MET HB3 H 1 2.535 0.000 . . . . . A 1 MET HB3 . 30039 1 4 . 1 1 1 1 MET HG2 H 1 2.105 0.000 . . . . . A 1 MET HG2 . 30039 1 5 . 1 1 1 1 MET HG3 H 1 2.105 0.000 . . . . . A 1 MET HG3 . 30039 1 6 . 1 1 1 1 MET CA C 13 54.917 0.000 . . . . . A 1 MET CA . 30039 1 7 . 1 1 1 1 MET CB C 13 30.951 0.002 . . . . . A 1 MET CB . 30039 1 8 . 1 1 1 1 MET CG C 13 33.212 0.000 . . . . . A 1 MET CG . 30039 1 9 . 1 1 2 2 ASP HA H 1 4.738 0.000 . . . . . A 2 ASP HA . 30039 1 10 . 1 1 2 2 ASP HB2 H 1 2.783 0.000 . . . . . A 2 ASP HB2 . 30039 1 11 . 1 1 2 2 ASP HB3 H 1 2.617 0.000 . . . . . A 2 ASP HB3 . 30039 1 12 . 1 1 2 2 ASP CA C 13 54.051 0.000 . . . . . A 2 ASP CA . 30039 1 13 . 1 1 2 2 ASP CB C 13 41.425 0.008 . . . . . A 2 ASP CB . 30039 1 14 . 1 1 3 3 ILE H H 1 8.430 0.000 . . . . . A 3 ILE H . 30039 1 15 . 1 1 3 3 ILE HA H 1 4.115 0.000 . . . . . A 3 ILE HA . 30039 1 16 . 1 1 3 3 ILE HB H 1 1.786 0.000 . . . . . A 3 ILE HB . 30039 1 17 . 1 1 3 3 ILE HG12 H 1 1.391 0.000 . . . . . A 3 ILE HG12 . 30039 1 18 . 1 1 3 3 ILE HG13 H 1 1.153 0.000 . . . . . A 3 ILE HG13 . 30039 1 19 . 1 1 3 3 ILE HG21 H 1 0.750 0.000 . . . . . A 3 ILE HG21 . 30039 1 20 . 1 1 3 3 ILE HG22 H 1 0.750 0.000 . . . . . A 3 ILE HG22 . 30039 1 21 . 1 1 3 3 ILE HG23 H 1 0.750 0.000 . . . . . A 3 ILE HG23 . 30039 1 22 . 1 1 3 3 ILE HD11 H 1 0.849 0.000 . . . . . A 3 ILE HD11 . 30039 1 23 . 1 1 3 3 ILE HD12 H 1 0.849 0.000 . . . . . A 3 ILE HD12 . 30039 1 24 . 1 1 3 3 ILE HD13 H 1 0.849 0.000 . . . . . A 3 ILE HD13 . 30039 1 25 . 1 1 3 3 ILE CA C 13 61.517 0.000 . . . . . A 3 ILE CA . 30039 1 26 . 1 1 3 3 ILE CB C 13 38.775 0.000 . . . . . A 3 ILE CB . 30039 1 27 . 1 1 3 3 ILE CG1 C 13 27.978 0.002 . . . . . A 3 ILE CG1 . 30039 1 28 . 1 1 3 3 ILE CG2 C 13 17.710 0.000 . . . . . A 3 ILE CG2 . 30039 1 29 . 1 1 3 3 ILE CD1 C 13 13.385 0.000 . . . . . A 3 ILE CD1 . 30039 1 30 . 1 1 3 3 ILE N N 15 122.423 0.000 . . . . . A 3 ILE N . 30039 1 31 . 1 1 4 4 ASP H H 1 8.290 0.000 . . . . . A 4 ASP H . 30039 1 32 . 1 1 4 4 ASP HA H 1 4.484 0.000 . . . . . A 4 ASP HA . 30039 1 33 . 1 1 4 4 ASP HB2 H 1 2.752 0.000 . . . . . A 4 ASP HB2 . 30039 1 34 . 1 1 4 4 ASP HB3 H 1 2.628 0.000 . . . . . A 4 ASP HB3 . 30039 1 35 . 1 1 4 4 ASP CA C 13 55.170 0.000 . . . . . A 4 ASP CA . 30039 1 36 . 1 1 4 4 ASP CB C 13 41.306 0.000 . . . . . A 4 ASP CB . 30039 1 37 . 1 1 4 4 ASP N N 15 123.559 0.000 . . . . . A 4 ASP N . 30039 1 38 . 1 1 5 5 PHE H H 1 8.188 0.000 . . . . . A 5 PHE H . 30039 1 39 . 1 1 5 5 PHE HA H 1 4.541 0.000 . . . . . A 5 PHE HA . 30039 1 40 . 1 1 5 5 PHE HB2 H 1 3.213 0.000 . . . . . A 5 PHE HB2 . 30039 1 41 . 1 1 5 5 PHE HB3 H 1 3.090 0.000 . . . . . A 5 PHE HB3 . 30039 1 42 . 1 1 5 5 PHE HD1 H 1 7.264 0.000 . . . . . A 5 PHE HD1 . 30039 1 43 . 1 1 5 5 PHE HD2 H 1 7.264 0.000 . . . . . A 5 PHE HD2 . 30039 1 44 . 1 1 5 5 PHE HE1 H 1 7.315 0.000 . . . . . A 5 PHE HE1 . 30039 1 45 . 1 1 5 5 PHE HE2 H 1 7.315 0.000 . . . . . A 5 PHE HE2 . 30039 1 46 . 1 1 5 5 PHE CA C 13 58.787 0.000 . . . . . A 5 PHE CA . 30039 1 47 . 1 1 5 5 PHE CB C 13 39.272 0.001 . . . . . A 5 PHE CB . 30039 1 48 . 1 1 5 5 PHE CD1 C 13 131.707 0.000 . . . . . A 5 PHE CD1 . 30039 1 49 . 1 1 5 5 PHE CD2 C 13 131.707 0.000 . . . . . A 5 PHE CD2 . 30039 1 50 . 1 1 5 5 PHE CE1 C 13 131.509 0.000 . . . . . A 5 PHE CE1 . 30039 1 51 . 1 1 5 5 PHE CE2 C 13 131.509 0.000 . . . . . A 5 PHE CE2 . 30039 1 52 . 1 1 5 5 PHE N N 15 121.977 0.000 . . . . . A 5 PHE N . 30039 1 53 . 1 1 6 6 SER H H 1 8.395 0.000 . . . . . A 6 SER H . 30039 1 54 . 1 1 6 6 SER HA H 1 4.258 0.000 . . . . . A 6 SER HA . 30039 1 55 . 1 1 6 6 SER HB2 H 1 3.948 0.000 . . . . . A 6 SER HB2 . 30039 1 56 . 1 1 6 6 SER HB3 H 1 3.863 0.000 . . . . . A 6 SER HB3 . 30039 1 57 . 1 1 6 6 SER CA C 13 59.915 0.000 . . . . . A 6 SER CA . 30039 1 58 . 1 1 6 6 SER CB C 13 63.303 0.003 . . . . . A 6 SER CB . 30039 1 59 . 1 1 6 6 SER N N 15 115.729 0.000 . . . . . A 6 SER N . 30039 1 60 . 1 1 7 7 THR H H 1 8.050 0.000 . . . . . A 7 THR H . 30039 1 61 . 1 1 7 7 THR HA H 1 3.946 0.000 . . . . . A 7 THR HA . 30039 1 62 . 1 1 7 7 THR HB H 1 3.909 0.000 . . . . . A 7 THR HB . 30039 1 63 . 1 1 7 7 THR HG21 H 1 1.220 0.000 . . . . . A 7 THR HG21 . 30039 1 64 . 1 1 7 7 THR HG22 H 1 1.220 0.000 . . . . . A 7 THR HG22 . 30039 1 65 . 1 1 7 7 THR HG23 H 1 1.220 0.000 . . . . . A 7 THR HG23 . 30039 1 66 . 1 1 7 7 THR CA C 13 65.534 0.000 . . . . . A 7 THR CA . 30039 1 67 . 1 1 7 7 THR CB C 13 69.596 0.000 . . . . . A 7 THR CB . 30039 1 68 . 1 1 7 7 THR CG2 C 13 21.982 0.000 . . . . . A 7 THR CG2 . 30039 1 69 . 1 1 7 7 THR N N 15 116.661 0.000 . . . . . A 7 THR N . 30039 1 70 . 1 1 8 8 CYS H H 1 8.056 0.000 . . . . . A 8 CYS H . 30039 1 71 . 1 1 8 8 CYS HA H 1 4.666 0.000 . . . . . A 8 CYS HA . 30039 1 72 . 1 1 8 8 CYS HB2 H 1 3.359 0.000 . . . . . A 8 CYS HB2 . 30039 1 73 . 1 1 8 8 CYS HB3 H 1 2.484 0.000 . . . . . A 8 CYS HB3 . 30039 1 74 . 1 1 8 8 CYS CA C 13 55.921 0.000 . . . . . A 8 CYS CA . 30039 1 75 . 1 1 8 8 CYS CB C 13 40.692 0.035 . . . . . A 8 CYS CB . 30039 1 76 . 1 1 8 8 CYS N N 15 113.798 0.000 . . . . . A 8 CYS N . 30039 1 77 . 1 1 9 9 ALA H H 1 7.555 0.000 . . . . . A 9 ALA H . 30039 1 78 . 1 1 9 9 ALA HA H 1 3.764 0.000 . . . . . A 9 ALA HA . 30039 1 79 . 1 1 9 9 ALA HB1 H 1 1.318 0.000 . . . . . A 9 ALA HB1 . 30039 1 80 . 1 1 9 9 ALA HB2 H 1 1.318 0.000 . . . . . A 9 ALA HB2 . 30039 1 81 . 1 1 9 9 ALA HB3 H 1 1.318 0.000 . . . . . A 9 ALA HB3 . 30039 1 82 . 1 1 9 9 ALA CA C 13 55.699 0.000 . . . . . A 9 ALA CA . 30039 1 83 . 1 1 9 9 ALA CB C 13 18.939 0.000 . . . . . A 9 ALA CB . 30039 1 84 . 1 1 9 9 ALA N N 15 122.850 0.000 . . . . . A 9 ALA N . 30039 1 85 . 1 1 10 10 ARG H H 1 8.526 0.000 . . . . . A 10 ARG H . 30039 1 86 . 1 1 10 10 ARG HA H 1 4.475 0.000 . . . . . A 10 ARG HA . 30039 1 87 . 1 1 10 10 ARG HB2 H 1 2.119 0.000 . . . . . A 10 ARG HB2 . 30039 1 88 . 1 1 10 10 ARG HB3 H 1 1.670 0.000 . . . . . A 10 ARG HB3 . 30039 1 89 . 1 1 10 10 ARG HG2 H 1 1.699 0.000 . . . . . A 10 ARG HG2 . 30039 1 90 . 1 1 10 10 ARG HG3 H 1 1.657 0.000 . . . . . A 10 ARG HG3 . 30039 1 91 . 1 1 10 10 ARG HD2 H 1 3.127 0.000 . . . . . A 10 ARG HD2 . 30039 1 92 . 1 1 10 10 ARG HD3 H 1 3.044 0.000 . . . . . A 10 ARG HD3 . 30039 1 93 . 1 1 10 10 ARG CA C 13 54.702 0.000 . . . . . A 10 ARG CA . 30039 1 94 . 1 1 10 10 ARG CB C 13 28.428 0.004 . . . . . A 10 ARG CB . 30039 1 95 . 1 1 10 10 ARG CG C 13 26.887 0.003 . . . . . A 10 ARG CG . 30039 1 96 . 1 1 10 10 ARG CD C 13 42.862 0.001 . . . . . A 10 ARG CD . 30039 1 97 . 1 1 10 10 ARG N N 15 113.941 0.000 . . . . . A 10 ARG N . 30039 1 98 . 1 1 11 11 MET H H 1 7.632 0.000 . . . . . A 11 MET H . 30039 1 99 . 1 1 11 11 MET HA H 1 3.895 0.000 . . . . . A 11 MET HA . 30039 1 100 . 1 1 11 11 MET HB2 H 1 2.295 0.000 . . . . . A 11 MET HB2 . 30039 1 101 . 1 1 11 11 MET HB3 H 1 2.060 0.000 . . . . . A 11 MET HB3 . 30039 1 102 . 1 1 11 11 MET HG2 H 1 2.674 0.000 . . . . . A 11 MET HG2 . 30039 1 103 . 1 1 11 11 MET HG3 H 1 2.234 0.000 . . . . . A 11 MET HG3 . 30039 1 104 . 1 1 11 11 MET CA C 13 58.854 0.000 . . . . . A 11 MET CA . 30039 1 105 . 1 1 11 11 MET CB C 13 32.212 0.027 . . . . . A 11 MET CB . 30039 1 106 . 1 1 11 11 MET CG C 13 30.352 0.001 . . . . . A 11 MET CG . 30039 1 107 . 1 1 11 11 MET N N 15 114.466 0.000 . . . . . A 11 MET N . 30039 1 108 . 1 1 12 12 ASP H H 1 8.462 0.000 . . . . . A 12 ASP H . 30039 1 109 . 1 1 12 12 ASP HA H 1 4.800 0.000 . . . . . A 12 ASP HA . 30039 1 110 . 1 1 12 12 ASP HB2 H 1 2.878 0.000 . . . . . A 12 ASP HB2 . 30039 1 111 . 1 1 12 12 ASP HB3 H 1 2.501 0.000 . . . . . A 12 ASP HB3 . 30039 1 112 . 1 1 12 12 ASP CA C 13 54.008 0.000 . . . . . A 12 ASP CA . 30039 1 113 . 1 1 12 12 ASP CB C 13 40.671 0.008 . . . . . A 12 ASP CB . 30039 1 114 . 1 1 12 12 ASP N N 15 117.689 0.000 . . . . . A 12 ASP N . 30039 1 115 . 1 1 13 13 VAL H H 1 7.748 0.000 . . . . . A 13 VAL H . 30039 1 116 . 1 1 13 13 VAL HA H 1 4.342 0.000 . . . . . A 13 VAL HA . 30039 1 117 . 1 1 13 13 VAL HB H 1 2.288 0.000 . . . . . A 13 VAL HB . 30039 1 118 . 1 1 13 13 VAL HG11 H 1 1.072 0.000 . . . . . A 13 VAL HG11 . 30039 1 119 . 1 1 13 13 VAL HG12 H 1 1.072 0.000 . . . . . A 13 VAL HG12 . 30039 1 120 . 1 1 13 13 VAL HG13 H 1 1.072 0.000 . . . . . A 13 VAL HG13 . 30039 1 121 . 1 1 13 13 VAL HG21 H 1 0.972 0.000 . . . . . A 13 VAL HG21 . 30039 1 122 . 1 1 13 13 VAL HG22 H 1 0.972 0.000 . . . . . A 13 VAL HG22 . 30039 1 123 . 1 1 13 13 VAL HG23 H 1 0.972 0.000 . . . . . A 13 VAL HG23 . 30039 1 124 . 1 1 13 13 VAL CA C 13 60.200 0.000 . . . . . A 13 VAL CA . 30039 1 125 . 1 1 13 13 VAL CB C 13 32.423 0.000 . . . . . A 13 VAL CB . 30039 1 126 . 1 1 13 13 VAL CG1 C 13 21.037 0.000 . . . . . A 13 VAL CG1 . 30039 1 127 . 1 1 13 13 VAL CG2 C 13 20.891 0.000 . . . . . A 13 VAL CG2 . 30039 1 128 . 1 1 13 13 VAL N N 15 125.461 0.000 . . . . . A 13 VAL N . 30039 1 129 . 1 1 14 14 PRO HA H 1 4.129 0.000 . . . . . A 14 PRO HA . 30039 1 130 . 1 1 14 14 PRO HB2 H 1 2.403 0.000 . . . . . A 14 PRO HB2 . 30039 1 131 . 1 1 14 14 PRO HB3 H 1 2.019 0.000 . . . . . A 14 PRO HB3 . 30039 1 132 . 1 1 14 14 PRO HG2 H 1 2.205 0.000 . . . . . A 14 PRO HG2 . 30039 1 133 . 1 1 14 14 PRO HG3 H 1 2.018 0.000 . . . . . A 14 PRO HG3 . 30039 1 134 . 1 1 14 14 PRO HD2 H 1 4.251 0.000 . . . . . A 14 PRO HD2 . 30039 1 135 . 1 1 14 14 PRO HD3 H 1 3.879 0.930 . . . . . A 14 PRO HD3 . 30039 1 136 . 1 1 14 14 PRO CA C 13 66.268 0.000 . . . . . A 14 PRO CA . 30039 1 137 . 1 1 14 14 PRO CB C 13 32.110 0.004 . . . . . A 14 PRO CB . 30039 1 138 . 1 1 14 14 PRO CG C 13 27.555 0.000 . . . . . A 14 PRO CG . 30039 1 139 . 1 1 14 14 PRO CD C 13 50.825 0.002 . . . . . A 14 PRO CD . 30039 1 140 . 1 1 15 15 ILE HB H 1 2.234 0.000 . . . . . A 15 ILE HB . 30039 1 141 . 1 1 15 15 ILE HG12 H 1 1.459 0.000 . . . . . A 15 ILE HG12 . 30039 1 142 . 1 1 15 15 ILE HG13 H 1 1.287 0.000 . . . . . A 15 ILE HG13 . 30039 1 143 . 1 1 15 15 ILE HG21 H 1 0.964 0.000 . . . . . A 15 ILE HG21 . 30039 1 144 . 1 1 15 15 ILE HG22 H 1 0.964 0.000 . . . . . A 15 ILE HG22 . 30039 1 145 . 1 1 15 15 ILE HG23 H 1 0.964 0.000 . . . . . A 15 ILE HG23 . 30039 1 146 . 1 1 15 15 ILE HD11 H 1 0.904 0.000 . . . . . A 15 ILE HD11 . 30039 1 147 . 1 1 15 15 ILE HD12 H 1 0.904 0.000 . . . . . A 15 ILE HD12 . 30039 1 148 . 1 1 15 15 ILE HD13 H 1 0.904 0.000 . . . . . A 15 ILE HD13 . 30039 1 149 . 1 1 15 15 ILE CB C 13 36.529 0.000 . . . . . A 15 ILE CB . 30039 1 150 . 1 1 15 15 ILE CG1 C 13 27.880 0.003 . . . . . A 15 ILE CG1 . 30039 1 151 . 1 1 15 15 ILE CG2 C 13 17.548 0.000 . . . . . A 15 ILE CG2 . 30039 1 152 . 1 1 15 15 ILE CD1 C 13 13.300 0.000 . . . . . A 15 ILE CD1 . 30039 1 153 . 1 1 17 17 LYS HA H 1 3.907 0.000 . . . . . A 17 LYS HA . 30039 1 154 . 1 1 17 17 LYS HB2 H 1 1.898 0.000 . . . . . A 17 LYS HB2 . 30039 1 155 . 1 1 17 17 LYS HB3 H 1 1.898 0.000 . . . . . A 17 LYS HB3 . 30039 1 156 . 1 1 17 17 LYS HG2 H 1 1.479 0.000 . . . . . A 17 LYS HG2 . 30039 1 157 . 1 1 17 17 LYS HG3 H 1 1.479 0.000 . . . . . A 17 LYS HG3 . 30039 1 158 . 1 1 17 17 LYS HD2 H 1 1.702 0.000 . . . . . A 17 LYS HD2 . 30039 1 159 . 1 1 17 17 LYS HD3 H 1 1.702 0.000 . . . . . A 17 LYS HD3 . 30039 1 160 . 1 1 17 17 LYS HE2 H 1 2.976 0.000 . . . . . A 17 LYS HE2 . 30039 1 161 . 1 1 17 17 LYS HE3 H 1 2.881 0.000 . . . . . A 17 LYS HE3 . 30039 1 162 . 1 1 17 17 LYS CA C 13 60.190 0.000 . . . . . A 17 LYS CA . 30039 1 163 . 1 1 17 17 LYS CB C 13 32.142 0.000 . . . . . A 17 LYS CB . 30039 1 164 . 1 1 17 17 LYS CG C 13 24.112 0.000 . . . . . A 17 LYS CG . 30039 1 165 . 1 1 17 17 LYS CD C 13 29.469 0.000 . . . . . A 17 LYS CD . 30039 1 166 . 1 1 17 17 LYS CE C 13 41.597 0.012 . . . . . A 17 LYS CE . 30039 1 167 . 1 1 18 18 LYS HA H 1 4.135 0.000 . . . . . A 18 LYS HA . 30039 1 168 . 1 1 18 18 LYS HB2 H 1 1.881 0.000 . . . . . A 18 LYS HB2 . 30039 1 169 . 1 1 18 18 LYS HB3 H 1 1.881 0.000 . . . . . A 18 LYS HB3 . 30039 1 170 . 1 1 18 18 LYS HG2 H 1 1.547 0.000 . . . . . A 18 LYS HG2 . 30039 1 171 . 1 1 18 18 LYS HG3 H 1 1.441 0.000 . . . . . A 18 LYS HG3 . 30039 1 172 . 1 1 18 18 LYS HD2 H 1 1.718 0.000 . . . . . A 18 LYS HD2 . 30039 1 173 . 1 1 18 18 LYS HD3 H 1 1.718 0.000 . . . . . A 18 LYS HD3 . 30039 1 174 . 1 1 18 18 LYS HE2 H 1 2.999 0.000 . . . . . A 18 LYS HE2 . 30039 1 175 . 1 1 18 18 LYS HE3 H 1 2.999 0.000 . . . . . A 18 LYS HE3 . 30039 1 176 . 1 1 18 18 LYS CA C 13 59.253 0.000 . . . . . A 18 LYS CA . 30039 1 177 . 1 1 18 18 LYS CB C 13 31.709 0.000 . . . . . A 18 LYS CB . 30039 1 178 . 1 1 18 18 LYS CG C 13 25.281 0.022 . . . . . A 18 LYS CG . 30039 1 179 . 1 1 18 18 LYS CD C 13 29.019 0.000 . . . . . A 18 LYS CD . 30039 1 180 . 1 1 18 18 LYS CE C 13 41.738 0.000 . . . . . A 18 LYS CE . 30039 1 181 . 1 1 19 19 ALA H H 1 7.871 0.000 . . . . . A 19 ALA H . 30039 1 182 . 1 1 19 19 ALA HA H 1 4.205 0.000 . . . . . A 19 ALA HA . 30039 1 183 . 1 1 19 19 ALA HB1 H 1 1.500 0.000 . . . . . A 19 ALA HB1 . 30039 1 184 . 1 1 19 19 ALA HB2 H 1 1.500 0.000 . . . . . A 19 ALA HB2 . 30039 1 185 . 1 1 19 19 ALA HB3 H 1 1.500 0.000 . . . . . A 19 ALA HB3 . 30039 1 186 . 1 1 19 19 ALA CA C 13 54.380 0.000 . . . . . A 19 ALA CA . 30039 1 187 . 1 1 19 19 ALA CB C 13 17.679 0.000 . . . . . A 19 ALA CB . 30039 1 188 . 1 1 19 19 ALA N N 15 124.057 0.000 . . . . . A 19 ALA N . 30039 1 189 . 1 1 20 20 ALA H H 1 7.947 0.000 . . . . . A 20 ALA H . 30039 1 190 . 1 1 20 20 ALA HA H 1 4.226 0.000 . . . . . A 20 ALA HA . 30039 1 191 . 1 1 20 20 ALA HB1 H 1 1.507 0.000 . . . . . A 20 ALA HB1 . 30039 1 192 . 1 1 20 20 ALA HB2 H 1 1.507 0.000 . . . . . A 20 ALA HB2 . 30039 1 193 . 1 1 20 20 ALA HB3 H 1 1.507 0.000 . . . . . A 20 ALA HB3 . 30039 1 194 . 1 1 20 20 ALA CA C 13 54.882 0.000 . . . . . A 20 ALA CA . 30039 1 195 . 1 1 20 20 ALA CB C 13 18.167 0.000 . . . . . A 20 ALA CB . 30039 1 196 . 1 1 20 20 ALA N N 15 122.558 0.000 . . . . . A 20 ALA N . 30039 1 197 . 1 1 21 21 GLN H H 1 7.940 0.000 . . . . . A 21 GLN H . 30039 1 198 . 1 1 21 21 GLN HA H 1 4.132 0.000 . . . . . A 21 GLN HA . 30039 1 199 . 1 1 21 21 GLN HB2 H 1 2.199 0.000 . . . . . A 21 GLN HB2 . 30039 1 200 . 1 1 21 21 GLN HB3 H 1 2.199 0.000 . . . . . A 21 GLN HB3 . 30039 1 201 . 1 1 21 21 GLN HG2 H 1 2.524 0.000 . . . . . A 21 GLN HG2 . 30039 1 202 . 1 1 21 21 GLN HG3 H 1 2.506 0.000 . . . . . A 21 GLN HG3 . 30039 1 203 . 1 1 21 21 GLN CA C 13 59.034 0.000 . . . . . A 21 GLN CA . 30039 1 204 . 1 1 21 21 GLN CB C 13 30.447 2.231 . . . . . A 21 GLN CB . 30039 1 205 . 1 1 21 21 GLN CG C 13 32.670 0.000 . . . . . A 21 GLN CG . 30039 1 206 . 1 1 21 21 GLN N N 15 116.553 0.000 . . . . . A 21 GLN N . 30039 1 207 . 1 1 22 22 GLY H H 1 8.200 0.000 . . . . . A 22 GLY H . 30039 1 208 . 1 1 22 22 GLY HA2 H 1 3.925 0.000 . . . . . A 22 GLY HA2 . 30039 1 209 . 1 1 22 22 GLY HA3 H 1 3.857 0.000 . . . . . A 22 GLY HA3 . 30039 1 210 . 1 1 22 22 GLY CA C 13 47.166 0.003 . . . . . A 22 GLY CA . 30039 1 211 . 1 1 22 22 GLY N N 15 105.487 0.000 . . . . . A 22 GLY N . 30039 1 212 . 1 1 23 23 LEU H H 1 8.156 0.000 . . . . . A 23 LEU H . 30039 1 213 . 1 1 23 23 LEU HA H 1 4.251 0.000 . . . . . A 23 LEU HA . 30039 1 214 . 1 1 23 23 LEU HB2 H 1 2.016 0.000 . . . . . A 23 LEU HB2 . 30039 1 215 . 1 1 23 23 LEU HB3 H 1 1.681 0.000 . . . . . A 23 LEU HB3 . 30039 1 216 . 1 1 23 23 LEU HG H 1 1.742 0.000 . . . . . A 23 LEU HG . 30039 1 217 . 1 1 23 23 LEU HD11 H 1 0.990 0.000 . . . . . A 23 LEU HD11 . 30039 1 218 . 1 1 23 23 LEU HD12 H 1 0.990 0.000 . . . . . A 23 LEU HD12 . 30039 1 219 . 1 1 23 23 LEU HD13 H 1 0.990 0.000 . . . . . A 23 LEU HD13 . 30039 1 220 . 1 1 23 23 LEU HD21 H 1 0.964 0.000 . . . . . A 23 LEU HD21 . 30039 1 221 . 1 1 23 23 LEU HD22 H 1 0.964 0.000 . . . . . A 23 LEU HD22 . 30039 1 222 . 1 1 23 23 LEU HD23 H 1 0.964 0.000 . . . . . A 23 LEU HD23 . 30039 1 223 . 1 1 23 23 LEU CA C 13 57.460 0.000 . . . . . A 23 LEU CA . 30039 1 224 . 1 1 23 23 LEU CB C 13 41.540 0.001 . . . . . A 23 LEU CB . 30039 1 225 . 1 1 23 23 LEU CG C 13 27.092 0.000 . . . . . A 23 LEU CG . 30039 1 226 . 1 1 23 23 LEU CD1 C 13 24.213 0.000 . . . . . A 23 LEU CD1 . 30039 1 227 . 1 1 23 23 LEU CD2 C 13 23.942 0.000 . . . . . A 23 LEU CD2 . 30039 1 228 . 1 1 23 23 LEU N N 15 123.645 0.000 . . . . . A 23 LEU N . 30039 1 229 . 1 1 24 24 CYS H H 1 8.165 0.000 . . . . . A 24 CYS H . 30039 1 230 . 1 1 24 24 CYS HA H 1 4.564 0.000 . . . . . A 24 CYS HA . 30039 1 231 . 1 1 24 24 CYS HB2 H 1 3.103 0.000 . . . . . A 24 CYS HB2 . 30039 1 232 . 1 1 24 24 CYS HB3 H 1 2.810 0.000 . . . . . A 24 CYS HB3 . 30039 1 233 . 1 1 24 24 CYS CA C 13 57.337 0.000 . . . . . A 24 CYS CA . 30039 1 234 . 1 1 24 24 CYS CB C 13 35.923 0.001 . . . . . A 24 CYS CB . 30039 1 235 . 1 1 24 24 CYS N N 15 120.471 0.000 . . . . . A 24 CYS N . 30039 1 236 . 1 1 25 25 ILE H H 1 8.706 0.000 . . . . . A 25 ILE H . 30039 1 237 . 1 1 25 25 ILE HA H 1 3.275 0.000 . . . . . A 25 ILE HA . 30039 1 238 . 1 1 25 25 ILE HB H 1 1.954 0.000 . . . . . A 25 ILE HB . 30039 1 239 . 1 1 25 25 ILE HG12 H 1 1.871 0.000 . . . . . A 25 ILE HG12 . 30039 1 240 . 1 1 25 25 ILE HG13 H 1 1.120 0.000 . . . . . A 25 ILE HG13 . 30039 1 241 . 1 1 25 25 ILE HG21 H 1 0.965 0.000 . . . . . A 25 ILE HG21 . 30039 1 242 . 1 1 25 25 ILE HG22 H 1 0.965 0.000 . . . . . A 25 ILE HG22 . 30039 1 243 . 1 1 25 25 ILE HG23 H 1 0.965 0.000 . . . . . A 25 ILE HG23 . 30039 1 244 . 1 1 25 25 ILE HD11 H 1 0.962 0.000 . . . . . A 25 ILE HD11 . 30039 1 245 . 1 1 25 25 ILE HD12 H 1 0.962 0.000 . . . . . A 25 ILE HD12 . 30039 1 246 . 1 1 25 25 ILE HD13 H 1 0.962 0.000 . . . . . A 25 ILE HD13 . 30039 1 247 . 1 1 25 25 ILE CA C 13 67.202 0.000 . . . . . A 25 ILE CA . 30039 1 248 . 1 1 25 25 ILE CB C 13 38.274 0.000 . . . . . A 25 ILE CB . 30039 1 249 . 1 1 25 25 ILE CG1 C 13 30.739 0.004 . . . . . A 25 ILE CG1 . 30039 1 250 . 1 1 25 25 ILE CG2 C 13 17.503 0.000 . . . . . A 25 ILE CG2 . 30039 1 251 . 1 1 25 25 ILE CD1 C 13 13.998 0.000 . . . . . A 25 ILE CD1 . 30039 1 252 . 1 1 25 25 ILE N N 15 120.932 0.000 . . . . . A 25 ILE N . 30039 1 253 . 1 1 26 26 THR H H 1 8.531 0.000 . . . . . A 26 THR H . 30039 1 254 . 1 1 26 26 THR HA H 1 3.907 0.000 . . . . . A 26 THR HA . 30039 1 255 . 1 1 26 26 THR HB H 1 4.231 0.000 . . . . . A 26 THR HB . 30039 1 256 . 1 1 26 26 THR HG21 H 1 1.278 0.000 . . . . . A 26 THR HG21 . 30039 1 257 . 1 1 26 26 THR HG22 H 1 1.278 0.000 . . . . . A 26 THR HG22 . 30039 1 258 . 1 1 26 26 THR HG23 H 1 1.278 0.000 . . . . . A 26 THR HG23 . 30039 1 259 . 1 1 26 26 THR CA C 13 66.867 0.000 . . . . . A 26 THR CA . 30039 1 260 . 1 1 26 26 THR CB C 13 68.525 0.000 . . . . . A 26 THR CB . 30039 1 261 . 1 1 26 26 THR CG2 C 13 21.823 0.000 . . . . . A 26 THR CG2 . 30039 1 262 . 1 1 26 26 THR N N 15 117.261 0.000 . . . . . A 26 THR N . 30039 1 263 . 1 1 27 27 SER H H 1 8.475 0.000 . . . . . A 27 SER H . 30039 1 264 . 1 1 27 27 SER HA H 1 4.275 0.000 . . . . . A 27 SER HA . 30039 1 265 . 1 1 27 27 SER HB2 H 1 4.094 0.000 . . . . . A 27 SER HB2 . 30039 1 266 . 1 1 27 27 SER HB3 H 1 3.959 0.000 . . . . . A 27 SER HB3 . 30039 1 267 . 1 1 27 27 SER CA C 13 63.139 0.000 . . . . . A 27 SER CA . 30039 1 268 . 1 1 27 27 SER CB C 13 63.138 0.003 . . . . . A 27 SER CB . 30039 1 269 . 1 1 27 27 SER N N 15 119.601 0.000 . . . . . A 27 SER N . 30039 1 270 . 1 1 28 28 CYS H H 1 8.821 0.000 . . . . . A 28 CYS H . 30039 1 271 . 1 1 28 28 CYS HA H 1 4.211 0.000 . . . . . A 28 CYS HA . 30039 1 272 . 1 1 28 28 CYS HB2 H 1 2.688 0.000 . . . . . A 28 CYS HB2 . 30039 1 273 . 1 1 28 28 CYS HB3 H 1 2.578 0.000 . . . . . A 28 CYS HB3 . 30039 1 274 . 1 1 28 28 CYS CA C 13 58.412 0.000 . . . . . A 28 CYS CA . 30039 1 275 . 1 1 28 28 CYS CB C 13 36.576 0.000 . . . . . A 28 CYS CB . 30039 1 276 . 1 1 28 28 CYS N N 15 120.920 0.000 . . . . . A 28 CYS N . 30039 1 277 . 1 1 29 29 SER H H 1 8.530 0.000 . . . . . A 29 SER H . 30039 1 278 . 1 1 29 29 SER HA H 1 4.757 0.000 . . . . . A 29 SER HA . 30039 1 279 . 1 1 29 29 SER HB2 H 1 4.109 0.000 . . . . . A 29 SER HB2 . 30039 1 280 . 1 1 29 29 SER HB3 H 1 4.095 0.000 . . . . . A 29 SER HB3 . 30039 1 281 . 1 1 29 29 SER CA C 13 61.421 0.000 . . . . . A 29 SER CA . 30039 1 282 . 1 1 29 29 SER CB C 13 62.329 0.001 . . . . . A 29 SER CB . 30039 1 283 . 1 1 29 29 SER N N 15 119.517 0.000 . . . . . A 29 SER N . 30039 1 284 . 1 1 30 30 MET H H 1 7.666 0.000 . . . . . A 30 MET H . 30039 1 285 . 1 1 30 30 MET HA H 1 4.399 0.000 . . . . . A 30 MET HA . 30039 1 286 . 1 1 30 30 MET HB2 H 1 2.856 0.000 . . . . . A 30 MET HB2 . 30039 1 287 . 1 1 30 30 MET HB3 H 1 2.694 0.000 . . . . . A 30 MET HB3 . 30039 1 288 . 1 1 30 30 MET HG2 H 1 2.292 0.000 . . . . . A 30 MET HG2 . 30039 1 289 . 1 1 30 30 MET HG3 H 1 2.292 0.000 . . . . . A 30 MET HG3 . 30039 1 290 . 1 1 30 30 MET CA C 13 57.325 0.000 . . . . . A 30 MET CA . 30039 1 291 . 1 1 30 30 MET CB C 13 32.273 0.001 . . . . . A 30 MET CB . 30039 1 292 . 1 1 30 30 MET CG C 13 32.189 0.000 . . . . . A 30 MET CG . 30039 1 293 . 1 1 30 30 MET N N 15 121.318 0.000 . . . . . A 30 MET N . 30039 1 294 . 1 1 31 31 GLN H H 1 7.282 0.000 . . . . . A 31 GLN H . 30039 1 295 . 1 1 31 31 GLN HA H 1 4.508 0.000 . . . . . A 31 GLN HA . 30039 1 296 . 1 1 31 31 GLN HB2 H 1 2.539 0.000 . . . . . A 31 GLN HB2 . 30039 1 297 . 1 1 31 31 GLN HB3 H 1 1.931 0.000 . . . . . A 31 GLN HB3 . 30039 1 298 . 1 1 31 31 GLN HG2 H 1 2.519 0.000 . . . . . A 31 GLN HG2 . 30039 1 299 . 1 1 31 31 GLN HG3 H 1 2.191 0.000 . . . . . A 31 GLN HG3 . 30039 1 300 . 1 1 31 31 GLN CA C 13 53.156 0.000 . . . . . A 31 GLN CA . 30039 1 301 . 1 1 31 31 GLN CB C 13 27.733 0.001 . . . . . A 31 GLN CB . 30039 1 302 . 1 1 31 31 GLN CG C 13 32.447 0.000 . . . . . A 31 GLN CG . 30039 1 303 . 1 1 31 31 GLN N N 15 116.126 0.000 . . . . . A 31 GLN N . 30039 1 304 . 1 1 32 32 ASN H H 1 7.908 0.000 . . . . . A 32 ASN H . 30039 1 305 . 1 1 32 32 ASN HA H 1 4.404 0.000 . . . . . A 32 ASN HA . 30039 1 306 . 1 1 32 32 ASN HB2 H 1 3.181 0.000 . . . . . A 32 ASN HB2 . 30039 1 307 . 1 1 32 32 ASN HB3 H 1 3.011 0.000 . . . . . A 32 ASN HB3 . 30039 1 308 . 1 1 32 32 ASN CA C 13 54.199 0.000 . . . . . A 32 ASN CA . 30039 1 309 . 1 1 32 32 ASN CB C 13 36.435 0.013 . . . . . A 32 ASN CB . 30039 1 310 . 1 1 32 32 ASN N N 15 112.224 0.000 . . . . . A 32 ASN N . 30039 1 311 . 1 1 33 33 CYS H H 1 7.719 0.000 . . . . . A 33 CYS H . 30039 1 312 . 1 1 33 33 CYS HA H 1 5.277 0.000 . . . . . A 33 CYS HA . 30039 1 313 . 1 1 33 33 CYS HB2 H 1 3.313 0.000 . . . . . A 33 CYS HB2 . 30039 1 314 . 1 1 33 33 CYS HB3 H 1 2.932 0.000 . . . . . A 33 CYS HB3 . 30039 1 315 . 1 1 33 33 CYS CA C 13 55.823 0.000 . . . . . A 33 CYS CA . 30039 1 316 . 1 1 33 33 CYS CB C 13 46.612 0.001 . . . . . A 33 CYS CB . 30039 1 317 . 1 1 33 33 CYS N N 15 115.131 0.000 . . . . . A 33 CYS N . 30039 1 318 . 1 1 34 34 GLY H H 1 8.325 0.000 . . . . . A 34 GLY H . 30039 1 319 . 1 1 34 34 GLY HA2 H 1 3.939 0.000 . . . . . A 34 GLY HA2 . 30039 1 320 . 1 1 34 34 GLY HA3 H 1 3.767 0.000 . . . . . A 34 GLY HA3 . 30039 1 321 . 1 1 34 34 GLY CA C 13 46.837 0.018 . . . . . A 34 GLY CA . 30039 1 322 . 1 1 34 34 GLY N N 15 110.492 0.000 . . . . . A 34 GLY N . 30039 1 323 . 1 1 35 35 THR H H 1 7.816 0.000 . . . . . A 35 THR H . 30039 1 324 . 1 1 35 35 THR HA H 1 4.546 0.000 . . . . . A 35 THR HA . 30039 1 325 . 1 1 35 35 THR HB H 1 4.296 0.000 . . . . . A 35 THR HB . 30039 1 326 . 1 1 35 35 THR HG21 H 1 0.930 0.000 . . . . . A 35 THR HG21 . 30039 1 327 . 1 1 35 35 THR HG22 H 1 0.930 0.000 . . . . . A 35 THR HG22 . 30039 1 328 . 1 1 35 35 THR HG23 H 1 0.930 0.000 . . . . . A 35 THR HG23 . 30039 1 329 . 1 1 35 35 THR CA C 13 60.892 0.000 . . . . . A 35 THR CA . 30039 1 330 . 1 1 35 35 THR CB C 13 68.015 0.000 . . . . . A 35 THR CB . 30039 1 331 . 1 1 35 35 THR CG2 C 13 19.295 0.000 . . . . . A 35 THR CG2 . 30039 1 332 . 1 1 35 35 THR N N 15 110.945 0.000 . . . . . A 35 THR N . 30039 1 333 . 1 1 36 36 GLY H H 1 8.050 0.000 . . . . . A 36 GLY H . 30039 1 334 . 1 1 36 36 GLY HA2 H 1 5.303 0.000 . . . . . A 36 GLY HA2 . 30039 1 335 . 1 1 36 36 GLY HA3 H 1 4.062 0.000 . . . . . A 36 GLY HA3 . 30039 1 336 . 1 1 36 36 GLY CA C 13 46.135 0.004 . . . . . A 36 GLY CA . 30039 1 337 . 1 1 36 36 GLY N N 15 107.820 0.000 . . . . . A 36 GLY N . 30039 1 338 . 1 1 37 37 SER H H 1 9.371 0.000 . . . . . A 37 SER H . 30039 1 339 . 1 1 37 37 SER HA H 1 4.674 0.000 . . . . . A 37 SER HA . 30039 1 340 . 1 1 37 37 SER HB2 H 1 3.790 0.000 . . . . . A 37 SER HB2 . 30039 1 341 . 1 1 37 37 SER HB3 H 1 3.790 0.000 . . . . . A 37 SER HB3 . 30039 1 342 . 1 1 37 37 SER CA C 13 57.469 0.000 . . . . . A 37 SER CA . 30039 1 343 . 1 1 37 37 SER CB C 13 66.676 0.000 . . . . . A 37 SER CB . 30039 1 344 . 1 1 37 37 SER N N 15 113.524 0.000 . . . . . A 37 SER N . 30039 1 345 . 1 1 38 38 CYS H H 1 9.087 0.000 . . . . . A 38 CYS H . 30039 1 346 . 1 1 38 38 CYS HA H 1 5.497 0.000 . . . . . A 38 CYS HA . 30039 1 347 . 1 1 38 38 CYS HB2 H 1 3.611 0.000 . . . . . A 38 CYS HB2 . 30039 1 348 . 1 1 38 38 CYS HB3 H 1 2.879 0.000 . . . . . A 38 CYS HB3 . 30039 1 349 . 1 1 38 38 CYS CA C 13 53.877 0.000 . . . . . A 38 CYS CA . 30039 1 350 . 1 1 38 38 CYS CB C 13 38.073 0.010 . . . . . A 38 CYS CB . 30039 1 351 . 1 1 38 38 CYS N N 15 123.768 0.000 . . . . . A 38 CYS N . 30039 1 352 . 1 1 39 39 LYS H H 1 9.407 0.000 . . . . . A 39 LYS H . 30039 1 353 . 1 1 39 39 LYS HA H 1 4.659 0.000 . . . . . A 39 LYS HA . 30039 1 354 . 1 1 39 39 LYS HB2 H 1 1.835 0.000 . . . . . A 39 LYS HB2 . 30039 1 355 . 1 1 39 39 LYS HB3 H 1 1.568 0.000 . . . . . A 39 LYS HB3 . 30039 1 356 . 1 1 39 39 LYS HG2 H 1 1.407 0.000 . . . . . A 39 LYS HG2 . 30039 1 357 . 1 1 39 39 LYS HG3 H 1 1.407 0.000 . . . . . A 39 LYS HG3 . 30039 1 358 . 1 1 39 39 LYS HD2 H 1 1.776 0.000 . . . . . A 39 LYS HD2 . 30039 1 359 . 1 1 39 39 LYS HD3 H 1 1.684 0.000 . . . . . A 39 LYS HD3 . 30039 1 360 . 1 1 39 39 LYS HE2 H 1 3.028 0.000 . . . . . A 39 LYS HE2 . 30039 1 361 . 1 1 39 39 LYS HE3 H 1 2.917 0.000 . . . . . A 39 LYS HE3 . 30039 1 362 . 1 1 39 39 LYS CA C 13 53.768 0.000 . . . . . A 39 LYS CA . 30039 1 363 . 1 1 39 39 LYS CB C 13 36.978 0.004 . . . . . A 39 LYS CB . 30039 1 364 . 1 1 39 39 LYS CG C 13 24.458 0.000 . . . . . A 39 LYS CG . 30039 1 365 . 1 1 39 39 LYS CD C 13 28.702 0.003 . . . . . A 39 LYS CD . 30039 1 366 . 1 1 39 39 LYS CE C 13 41.941 0.009 . . . . . A 39 LYS CE . 30039 1 367 . 1 1 39 39 LYS N N 15 124.525 0.000 . . . . . A 39 LYS N . 30039 1 368 . 1 1 40 40 LYS H H 1 8.759 0.000 . . . . . A 40 LYS H . 30039 1 369 . 1 1 40 40 LYS HA H 1 4.615 0.000 . . . . . A 40 LYS HA . 30039 1 370 . 1 1 40 40 LYS HB2 H 1 1.797 0.000 . . . . . A 40 LYS HB2 . 30039 1 371 . 1 1 40 40 LYS HB3 H 1 1.345 0.000 . . . . . A 40 LYS HB3 . 30039 1 372 . 1 1 40 40 LYS HG2 H 1 1.105 0.000 . . . . . A 40 LYS HG2 . 30039 1 373 . 1 1 40 40 LYS HG3 H 1 1.105 0.000 . . . . . A 40 LYS HG3 . 30039 1 374 . 1 1 40 40 LYS HD2 H 1 1.455 0.000 . . . . . A 40 LYS HD2 . 30039 1 375 . 1 1 40 40 LYS HD3 H 1 1.372 0.000 . . . . . A 40 LYS HD3 . 30039 1 376 . 1 1 40 40 LYS HE2 H 1 2.885 0.000 . . . . . A 40 LYS HE2 . 30039 1 377 . 1 1 40 40 LYS HE3 H 1 2.885 0.000 . . . . . A 40 LYS HE3 . 30039 1 378 . 1 1 40 40 LYS CA C 13 54.861 0.000 . . . . . A 40 LYS CA . 30039 1 379 . 1 1 40 40 LYS CB C 13 32.501 0.006 . . . . . A 40 LYS CB . 30039 1 380 . 1 1 40 40 LYS CG C 13 25.036 0.000 . . . . . A 40 LYS CG . 30039 1 381 . 1 1 40 40 LYS CD C 13 28.460 0.001 . . . . . A 40 LYS CD . 30039 1 382 . 1 1 40 40 LYS CE C 13 41.609 0.000 . . . . . A 40 LYS CE . 30039 1 383 . 1 1 40 40 LYS N N 15 120.658 0.000 . . . . . A 40 LYS N . 30039 1 384 . 1 1 41 41 ARG H H 1 8.282 0.000 . . . . . A 41 ARG H . 30039 1 385 . 1 1 41 41 ARG HA H 1 4.636 0.000 . . . . . A 41 ARG HA . 30039 1 386 . 1 1 41 41 ARG HB2 H 1 1.783 0.000 . . . . . A 41 ARG HB2 . 30039 1 387 . 1 1 41 41 ARG HB3 H 1 1.783 0.000 . . . . . A 41 ARG HB3 . 30039 1 388 . 1 1 41 41 ARG HG2 H 1 1.522 0.000 . . . . . A 41 ARG HG2 . 30039 1 389 . 1 1 41 41 ARG HG3 H 1 1.400 0.000 . . . . . A 41 ARG HG3 . 30039 1 390 . 1 1 41 41 ARG HD2 H 1 3.213 0.000 . . . . . A 41 ARG HD2 . 30039 1 391 . 1 1 41 41 ARG HD3 H 1 3.111 0.000 . . . . . A 41 ARG HD3 . 30039 1 392 . 1 1 41 41 ARG CA C 13 54.193 0.000 . . . . . A 41 ARG CA . 30039 1 393 . 1 1 41 41 ARG CB C 13 31.684 0.000 . . . . . A 41 ARG CB . 30039 1 394 . 1 1 41 41 ARG CG C 13 27.104 0.008 . . . . . A 41 ARG CG . 30039 1 395 . 1 1 41 41 ARG CD C 13 43.286 0.000 . . . . . A 41 ARG CD . 30039 1 396 . 1 1 41 41 ARG N N 15 124.828 0.000 . . . . . A 41 ARG N . 30039 1 397 . 1 1 42 42 SER H H 1 9.592 0.000 . . . . . A 42 SER H . 30039 1 398 . 1 1 42 42 SER HA H 1 4.017 0.000 . . . . . A 42 SER HA . 30039 1 399 . 1 1 42 42 SER HB2 H 1 4.108 0.000 . . . . . A 42 SER HB2 . 30039 1 400 . 1 1 42 42 SER HB3 H 1 3.870 0.000 . . . . . A 42 SER HB3 . 30039 1 401 . 1 1 42 42 SER CA C 13 58.430 0.000 . . . . . A 42 SER CA . 30039 1 402 . 1 1 42 42 SER CB C 13 61.632 0.010 . . . . . A 42 SER CB . 30039 1 403 . 1 1 42 42 SER N N 15 123.186 0.000 . . . . . A 42 SER N . 30039 1 404 . 1 1 43 43 GLY H H 1 8.584 0.000 . . . . . A 43 GLY H . 30039 1 405 . 1 1 43 43 GLY HA2 H 1 4.199 0.000 . . . . . A 43 GLY HA2 . 30039 1 406 . 1 1 43 43 GLY HA3 H 1 3.539 0.000 . . . . . A 43 GLY HA3 . 30039 1 407 . 1 1 43 43 GLY CA C 13 44.844 0.000 . . . . . A 43 GLY CA . 30039 1 408 . 1 1 43 43 GLY N N 15 103.297 0.000 . . . . . A 43 GLY N . 30039 1 409 . 1 1 44 44 ARG H H 1 7.781 0.000 . . . . . A 44 ARG H . 30039 1 410 . 1 1 44 44 ARG HA H 1 4.972 0.000 . . . . . A 44 ARG HA . 30039 1 411 . 1 1 44 44 ARG HB2 H 1 1.796 0.000 . . . . . A 44 ARG HB2 . 30039 1 412 . 1 1 44 44 ARG HB3 H 1 1.760 0.000 . . . . . A 44 ARG HB3 . 30039 1 413 . 1 1 44 44 ARG HG2 H 1 1.602 0.000 . . . . . A 44 ARG HG2 . 30039 1 414 . 1 1 44 44 ARG HG3 H 1 1.556 0.000 . . . . . A 44 ARG HG3 . 30039 1 415 . 1 1 44 44 ARG HD2 H 1 3.095 0.000 . . . . . A 44 ARG HD2 . 30039 1 416 . 1 1 44 44 ARG HD3 H 1 3.095 0.000 . . . . . A 44 ARG HD3 . 30039 1 417 . 1 1 44 44 ARG CA C 13 52.943 0.000 . . . . . A 44 ARG CA . 30039 1 418 . 1 1 44 44 ARG CB C 13 31.739 0.003 . . . . . A 44 ARG CB . 30039 1 419 . 1 1 44 44 ARG CG C 13 26.499 0.000 . . . . . A 44 ARG CG . 30039 1 420 . 1 1 44 44 ARG CD C 13 43.181 0.000 . . . . . A 44 ARG CD . 30039 1 421 . 1 1 44 44 ARG N N 15 120.269 0.000 . . . . . A 44 ARG N . 30039 1 422 . 1 1 45 45 PRO HA H 1 4.413 0.000 . . . . . A 45 PRO HA . 30039 1 423 . 1 1 45 45 PRO HB2 H 1 2.039 0.000 . . . . . A 45 PRO HB2 . 30039 1 424 . 1 1 45 45 PRO HB3 H 1 1.669 0.000 . . . . . A 45 PRO HB3 . 30039 1 425 . 1 1 45 45 PRO HG2 H 1 2.184 0.000 . . . . . A 45 PRO HG2 . 30039 1 426 . 1 1 45 45 PRO HG3 H 1 1.851 0.000 . . . . . A 45 PRO HG3 . 30039 1 427 . 1 1 45 45 PRO HD2 H 1 4.033 0.000 . . . . . A 45 PRO HD2 . 30039 1 428 . 1 1 45 45 PRO HD3 H 1 3.748 0.000 . . . . . A 45 PRO HD3 . 30039 1 429 . 1 1 45 45 PRO CA C 13 64.032 0.000 . . . . . A 45 PRO CA . 30039 1 430 . 1 1 45 45 PRO CB C 13 32.825 0.003 . . . . . A 45 PRO CB . 30039 1 431 . 1 1 45 45 PRO CG C 13 27.747 0.004 . . . . . A 45 PRO CG . 30039 1 432 . 1 1 45 45 PRO CD C 13 51.505 0.002 . . . . . A 45 PRO CD . 30039 1 433 . 1 1 46 46 THR H H 1 9.188 0.000 . . . . . A 46 THR H . 30039 1 434 . 1 1 46 46 THR HA H 1 4.425 0.000 . . . . . A 46 THR HA . 30039 1 435 . 1 1 46 46 THR HB H 1 3.857 0.000 . . . . . A 46 THR HB . 30039 1 436 . 1 1 46 46 THR HG21 H 1 1.110 0.000 . . . . . A 46 THR HG21 . 30039 1 437 . 1 1 46 46 THR HG22 H 1 1.110 0.000 . . . . . A 46 THR HG22 . 30039 1 438 . 1 1 46 46 THR HG23 H 1 1.110 0.000 . . . . . A 46 THR HG23 . 30039 1 439 . 1 1 46 46 THR CA C 13 62.115 0.000 . . . . . A 46 THR CA . 30039 1 440 . 1 1 46 46 THR CB C 13 72.624 0.000 . . . . . A 46 THR CB . 30039 1 441 . 1 1 46 46 THR CG2 C 13 20.225 0.000 . . . . . A 46 THR CG2 . 30039 1 442 . 1 1 46 46 THR N N 15 122.211 0.000 . . . . . A 46 THR N . 30039 1 443 . 1 1 47 47 CYS H H 1 9.067 0.000 . . . . . A 47 CYS H . 30039 1 444 . 1 1 47 47 CYS HA H 1 5.044 0.000 . . . . . A 47 CYS HA . 30039 1 445 . 1 1 47 47 CYS HB2 H 1 3.220 0.000 . . . . . A 47 CYS HB2 . 30039 1 446 . 1 1 47 47 CYS HB3 H 1 2.629 0.000 . . . . . A 47 CYS HB3 . 30039 1 447 . 1 1 47 47 CYS CA C 13 55.274 0.000 . . . . . A 47 CYS CA . 30039 1 448 . 1 1 47 47 CYS CB C 13 35.344 0.001 . . . . . A 47 CYS CB . 30039 1 449 . 1 1 47 47 CYS N N 15 126.771 0.000 . . . . . A 47 CYS N . 30039 1 450 . 1 1 48 48 VAL H H 1 8.992 0.000 . . . . . A 48 VAL H . 30039 1 451 . 1 1 48 48 VAL HA H 1 4.105 0.000 . . . . . A 48 VAL HA . 30039 1 452 . 1 1 48 48 VAL HB H 1 2.001 0.000 . . . . . A 48 VAL HB . 30039 1 453 . 1 1 48 48 VAL HG11 H 1 0.547 0.000 . . . . . A 48 VAL HG11 . 30039 1 454 . 1 1 48 48 VAL HG12 H 1 0.547 0.000 . . . . . A 48 VAL HG12 . 30039 1 455 . 1 1 48 48 VAL HG13 H 1 0.547 0.000 . . . . . A 48 VAL HG13 . 30039 1 456 . 1 1 48 48 VAL HG21 H 1 0.770 0.000 . . . . . A 48 VAL HG21 . 30039 1 457 . 1 1 48 48 VAL HG22 H 1 0.770 0.000 . . . . . A 48 VAL HG22 . 30039 1 458 . 1 1 48 48 VAL HG23 H 1 0.770 0.000 . . . . . A 48 VAL HG23 . 30039 1 459 . 1 1 48 48 VAL CA C 13 61.637 0.000 . . . . . A 48 VAL CA . 30039 1 460 . 1 1 48 48 VAL CB C 13 33.156 0.000 . . . . . A 48 VAL CB . 30039 1 461 . 1 1 48 48 VAL CG1 C 13 21.821 0.000 . . . . . A 48 VAL CG1 . 30039 1 462 . 1 1 48 48 VAL CG2 C 13 21.864 0.000 . . . . . A 48 VAL CG2 . 30039 1 463 . 1 1 48 48 VAL N N 15 133.029 0.000 . . . . . A 48 VAL N . 30039 1 464 . 1 1 49 49 CYS H H 1 8.559 0.000 . . . . . A 49 CYS H . 30039 1 465 . 1 1 49 49 CYS HA H 1 5.426 0.000 . . . . . A 49 CYS HA . 30039 1 466 . 1 1 49 49 CYS HB2 H 1 3.088 0.000 . . . . . A 49 CYS HB2 . 30039 1 467 . 1 1 49 49 CYS HB3 H 1 2.589 0.000 . . . . . A 49 CYS HB3 . 30039 1 468 . 1 1 49 49 CYS CA C 13 51.827 0.000 . . . . . A 49 CYS CA . 30039 1 469 . 1 1 49 49 CYS CB C 13 38.254 0.001 . . . . . A 49 CYS CB . 30039 1 470 . 1 1 49 49 CYS N N 15 122.563 0.000 . . . . . A 49 CYS N . 30039 1 471 . 1 1 50 50 TYR H H 1 8.389 0.000 . . . . . A 50 TYR H . 30039 1 472 . 1 1 50 50 TYR HA H 1 4.764 0.000 . . . . . A 50 TYR HA . 30039 1 473 . 1 1 50 50 TYR HB2 H 1 3.125 0.000 . . . . . A 50 TYR HB2 . 30039 1 474 . 1 1 50 50 TYR HB3 H 1 2.468 0.000 . . . . . A 50 TYR HB3 . 30039 1 475 . 1 1 50 50 TYR HD1 H 1 6.987 0.000 . . . . . A 50 TYR HD1 . 30039 1 476 . 1 1 50 50 TYR HD2 H 1 6.987 0.000 . . . . . A 50 TYR HD2 . 30039 1 477 . 1 1 50 50 TYR HE1 H 1 6.660 0.000 . . . . . A 50 TYR HE1 . 30039 1 478 . 1 1 50 50 TYR HE2 H 1 6.660 0.000 . . . . . A 50 TYR HE2 . 30039 1 479 . 1 1 50 50 TYR CA C 13 56.724 0.000 . . . . . A 50 TYR CA . 30039 1 480 . 1 1 50 50 TYR CB C 13 41.903 0.007 . . . . . A 50 TYR CB . 30039 1 481 . 1 1 50 50 TYR CD1 C 13 133.209 0.000 . . . . . A 50 TYR CD1 . 30039 1 482 . 1 1 50 50 TYR CD2 C 13 133.209 0.000 . . . . . A 50 TYR CD2 . 30039 1 483 . 1 1 50 50 TYR CE1 C 13 118.553 0.000 . . . . . A 50 TYR CE1 . 30039 1 484 . 1 1 50 50 TYR CE2 C 13 118.553 0.000 . . . . . A 50 TYR CE2 . 30039 1 485 . 1 1 50 50 TYR N N 15 117.902 0.000 . . . . . A 50 TYR N . 30039 1 486 . 1 1 51 51 ARG H H 1 9.052 0.000 . . . . . A 51 ARG H . 30039 1 487 . 1 1 51 51 ARG HA H 1 3.996 0.000 . . . . . A 51 ARG HA . 30039 1 488 . 1 1 51 51 ARG HB2 H 1 1.979 0.000 . . . . . A 51 ARG HB2 . 30039 1 489 . 1 1 51 51 ARG HB3 H 1 1.899 0.000 . . . . . A 51 ARG HB3 . 30039 1 490 . 1 1 51 51 ARG HG2 H 1 1.606 0.000 . . . . . A 51 ARG HG2 . 30039 1 491 . 1 1 51 51 ARG HG3 H 1 1.606 0.000 . . . . . A 51 ARG HG3 . 30039 1 492 . 1 1 51 51 ARG HD2 H 1 3.224 0.000 . . . . . A 51 ARG HD2 . 30039 1 493 . 1 1 51 51 ARG HD3 H 1 3.165 0.000 . . . . . A 51 ARG HD3 . 30039 1 494 . 1 1 51 51 ARG CA C 13 56.743 0.000 . . . . . A 51 ARG CA . 30039 1 495 . 1 1 51 51 ARG CB C 13 27.093 0.002 . . . . . A 51 ARG CB . 30039 1 496 . 1 1 51 51 ARG CG C 13 27.871 0.000 . . . . . A 51 ARG CG . 30039 1 497 . 1 1 51 51 ARG CD C 13 43.745 0.002 . . . . . A 51 ARG CD . 30039 1 498 . 1 1 51 51 ARG N N 15 116.531 0.000 . . . . . A 51 ARG N . 30039 1 499 . 1 1 52 52 CYS H H 1 8.716 0.000 . . . . . A 52 CYS H . 30039 1 500 . 1 1 52 52 CYS HA H 1 5.035 0.000 . . . . . A 52 CYS HA . 30039 1 501 . 1 1 52 52 CYS HB2 H 1 3.323 0.000 . . . . . A 52 CYS HB2 . 30039 1 502 . 1 1 52 52 CYS HB3 H 1 2.754 0.000 . . . . . A 52 CYS HB3 . 30039 1 503 . 1 1 52 52 CYS CA C 13 56.548 0.000 . . . . . A 52 CYS CA . 30039 1 504 . 1 1 52 52 CYS CB C 13 42.816 0.002 . . . . . A 52 CYS CB . 30039 1 505 . 1 1 52 52 CYS N N 15 119.604 0.000 . . . . . A 52 CYS N . 30039 1 506 . 1 1 53 53 ALA H H 1 8.375 0.000 . . . . . A 53 ALA H . 30039 1 507 . 1 1 53 53 ALA HA H 1 4.223 0.000 . . . . . A 53 ALA HA . 30039 1 508 . 1 1 53 53 ALA HB1 H 1 1.495 0.000 . . . . . A 53 ALA HB1 . 30039 1 509 . 1 1 53 53 ALA HB2 H 1 1.495 0.000 . . . . . A 53 ALA HB2 . 30039 1 510 . 1 1 53 53 ALA HB3 H 1 1.495 0.000 . . . . . A 53 ALA HB3 . 30039 1 511 . 1 1 53 53 ALA CA C 13 54.149 0.000 . . . . . A 53 ALA CA . 30039 1 512 . 1 1 53 53 ALA CB C 13 18.786 0.000 . . . . . A 53 ALA CB . 30039 1 513 . 1 1 53 53 ALA N N 15 124.875 0.000 . . . . . A 53 ALA N . 30039 1 514 . 1 1 54 54 ASN H H 1 8.595 0.000 . . . . . A 54 ASN H . 30039 1 515 . 1 1 54 54 ASN HA H 1 4.557 0.000 . . . . . A 54 ASN HA . 30039 1 516 . 1 1 54 54 ASN HB2 H 1 2.885 0.000 . . . . . A 54 ASN HB2 . 30039 1 517 . 1 1 54 54 ASN HB3 H 1 2.885 0.000 . . . . . A 54 ASN HB3 . 30039 1 518 . 1 1 54 54 ASN CA C 13 53.223 0.000 . . . . . A 54 ASN CA . 30039 1 519 . 1 1 54 54 ASN CB C 13 37.575 0.000 . . . . . A 54 ASN CB . 30039 1 520 . 1 1 54 54 ASN N N 15 115.179 0.000 . . . . . A 54 ASN N . 30039 1 521 . 1 1 55 55 GLY H H 1 8.171 0.000 . . . . . A 55 GLY H . 30039 1 522 . 1 1 55 55 GLY HA2 H 1 4.151 0.000 . . . . . A 55 GLY HA2 . 30039 1 523 . 1 1 55 55 GLY HA3 H 1 3.799 0.000 . . . . . A 55 GLY HA3 . 30039 1 524 . 1 1 55 55 GLY CA C 13 45.260 0.005 . . . . . A 55 GLY CA . 30039 1 525 . 1 1 55 55 GLY N N 15 107.500 0.000 . . . . . A 55 GLY N . 30039 1 526 . 1 1 56 56 GLY H H 1 7.847 0.000 . . . . . A 56 GLY H . 30039 1 527 . 1 1 56 56 GLY HA2 H 1 4.129 0.000 . . . . . A 56 GLY HA2 . 30039 1 528 . 1 1 56 56 GLY HA3 H 1 3.759 0.000 . . . . . A 56 GLY HA3 . 30039 1 529 . 1 1 56 56 GLY CA C 13 44.846 0.006 . . . . . A 56 GLY CA . 30039 1 530 . 1 1 56 56 GLY N N 15 108.390 0.000 . . . . . A 56 GLY N . 30039 1 531 . 1 1 57 57 GLY H H 1 8.151 0.000 . . . . . A 57 GLY H . 30039 1 532 . 1 1 57 57 GLY HA2 H 1 4.199 0.000 . . . . . A 57 GLY HA2 . 30039 1 533 . 1 1 57 57 GLY HA3 H 1 3.932 0.000 . . . . . A 57 GLY HA3 . 30039 1 534 . 1 1 57 57 GLY CA C 13 45.249 0.012 . . . . . A 57 GLY CA . 30039 1 535 . 1 1 57 57 GLY N N 15 107.256 0.000 . . . . . A 57 GLY N . 30039 1 536 . 1 1 58 58 ASP H H 1 7.740 0.000 . . . . . A 58 ASP H . 30039 1 537 . 1 1 58 58 ASP HA H 1 4.111 0.000 . . . . . A 58 ASP HA . 30039 1 538 . 1 1 58 58 ASP HB2 H 1 2.954 0.000 . . . . . A 58 ASP HB2 . 30039 1 539 . 1 1 58 58 ASP HB3 H 1 2.446 0.000 . . . . . A 58 ASP HB3 . 30039 1 540 . 1 1 58 58 ASP CA C 13 54.174 0.000 . . . . . A 58 ASP CA . 30039 1 541 . 1 1 58 58 ASP CB C 13 40.645 0.012 . . . . . A 58 ASP CB . 30039 1 542 . 1 1 58 58 ASP N N 15 120.757 0.000 . . . . . A 58 ASP N . 30039 1 543 . 1 1 59 59 ILE H H 1 7.885 0.000 . . . . . A 59 ILE H . 30039 1 544 . 1 1 59 59 ILE HB H 1 1.534 0.000 . . . . . A 59 ILE HB . 30039 1 545 . 1 1 59 59 ILE HG12 H 1 1.283 0.000 . . . . . A 59 ILE HG12 . 30039 1 546 . 1 1 59 59 ILE HG13 H 1 0.903 0.000 . . . . . A 59 ILE HG13 . 30039 1 547 . 1 1 59 59 ILE HG21 H 1 0.849 0.000 . . . . . A 59 ILE HG21 . 30039 1 548 . 1 1 59 59 ILE HG22 H 1 0.849 0.000 . . . . . A 59 ILE HG22 . 30039 1 549 . 1 1 59 59 ILE HG23 H 1 0.849 0.000 . . . . . A 59 ILE HG23 . 30039 1 550 . 1 1 59 59 ILE HD11 H 1 0.719 0.000 . . . . . A 59 ILE HD11 . 30039 1 551 . 1 1 59 59 ILE HD12 H 1 0.719 0.000 . . . . . A 59 ILE HD12 . 30039 1 552 . 1 1 59 59 ILE HD13 H 1 0.719 0.000 . . . . . A 59 ILE HD13 . 30039 1 553 . 1 1 59 59 ILE CA C 13 31.017 26.452 . . . . . A 59 ILE CA . 30039 1 554 . 1 1 59 59 ILE CB C 13 41.704 0.000 . . . . . A 59 ILE CB . 30039 1 555 . 1 1 59 59 ILE CG1 C 13 27.117 0.004 . . . . . A 59 ILE CG1 . 30039 1 556 . 1 1 59 59 ILE CG2 C 13 16.946 0.000 . . . . . A 59 ILE CG2 . 30039 1 557 . 1 1 59 59 ILE CD1 C 13 13.521 0.000 . . . . . A 59 ILE CD1 . 30039 1 558 . 1 1 59 59 ILE N N 15 121.142 0.000 . . . . . A 59 ILE N . 30039 1 559 . 1 1 60 60 PRO HA H 1 4.615 0.000 . . . . . A 60 PRO HA . 30039 1 560 . 1 1 60 60 PRO HB2 H 1 2.209 0.000 . . . . . A 60 PRO HB2 . 30039 1 561 . 1 1 60 60 PRO HB3 H 1 1.916 0.000 . . . . . A 60 PRO HB3 . 30039 1 562 . 1 1 60 60 PRO HG2 H 1 2.157 0.000 . . . . . A 60 PRO HG2 . 30039 1 563 . 1 1 60 60 PRO HG3 H 1 1.755 0.000 . . . . . A 60 PRO HG3 . 30039 1 564 . 1 1 60 60 PRO HD2 H 1 3.900 0.000 . . . . . A 60 PRO HD2 . 30039 1 565 . 1 1 60 60 PRO HD3 H 1 3.641 0.000 . . . . . A 60 PRO HD3 . 30039 1 566 . 1 1 60 60 PRO CA C 13 62.799 0.000 . . . . . A 60 PRO CA . 30039 1 567 . 1 1 60 60 PRO CB C 13 32.241 0.008 . . . . . A 60 PRO CB . 30039 1 568 . 1 1 60 60 PRO CG C 13 28.196 0.000 . . . . . A 60 PRO CG . 30039 1 569 . 1 1 60 60 PRO CD C 13 51.249 0.001 . . . . . A 60 PRO CD . 30039 1 570 . 1 1 61 61 LEU H H 1 8.781 0.000 . . . . . A 61 LEU H . 30039 1 571 . 1 1 61 61 LEU HA H 1 4.022 0.000 . . . . . A 61 LEU HA . 30039 1 572 . 1 1 61 61 LEU HD11 H 1 0.966 0.000 . . . . . A 61 LEU HD11 . 30039 1 573 . 1 1 61 61 LEU HD12 H 1 0.966 0.000 . . . . . A 61 LEU HD12 . 30039 1 574 . 1 1 61 61 LEU HD13 H 1 0.966 0.000 . . . . . A 61 LEU HD13 . 30039 1 575 . 1 1 61 61 LEU HD21 H 1 0.823 0.000 . . . . . A 61 LEU HD21 . 30039 1 576 . 1 1 61 61 LEU HD22 H 1 0.823 0.000 . . . . . A 61 LEU HD22 . 30039 1 577 . 1 1 61 61 LEU HD23 H 1 0.823 0.000 . . . . . A 61 LEU HD23 . 30039 1 578 . 1 1 61 61 LEU CA C 13 57.663 0.000 . . . . . A 61 LEU CA . 30039 1 579 . 1 1 61 61 LEU CD1 C 13 25.543 0.000 . . . . . A 61 LEU CD1 . 30039 1 580 . 1 1 61 61 LEU CD2 C 13 22.855 0.000 . . . . . A 61 LEU CD2 . 30039 1 581 . 1 1 61 61 LEU N N 15 125.853 0.000 . . . . . A 61 LEU N . 30039 1 582 . 1 1 62 62 GLY H H 1 9.049 0.000 . . . . . A 62 GLY H . 30039 1 583 . 1 1 62 62 GLY HA2 H 1 3.881 0.000 . . . . . A 62 GLY HA2 . 30039 1 584 . 1 1 62 62 GLY HA3 H 1 3.763 0.000 . . . . . A 62 GLY HA3 . 30039 1 585 . 1 1 62 62 GLY CA C 13 46.358 0.008 . . . . . A 62 GLY CA . 30039 1 586 . 1 1 62 62 GLY N N 15 105.121 0.000 . . . . . A 62 GLY N . 30039 1 587 . 1 1 63 63 ALA H H 1 7.758 0.000 . . . . . A 63 ALA H . 30039 1 588 . 1 1 63 63 ALA HA H 1 4.297 0.000 . . . . . A 63 ALA HA . 30039 1 589 . 1 1 63 63 ALA HB1 H 1 1.434 0.000 . . . . . A 63 ALA HB1 . 30039 1 590 . 1 1 63 63 ALA HB2 H 1 1.434 0.000 . . . . . A 63 ALA HB2 . 30039 1 591 . 1 1 63 63 ALA HB3 H 1 1.434 0.000 . . . . . A 63 ALA HB3 . 30039 1 592 . 1 1 63 63 ALA CA C 13 52.959 0.000 . . . . . A 63 ALA CA . 30039 1 593 . 1 1 63 63 ALA CB C 13 18.571 0.000 . . . . . A 63 ALA CB . 30039 1 594 . 1 1 63 63 ALA N N 15 121.699 0.000 . . . . . A 63 ALA N . 30039 1 595 . 1 1 64 64 LEU H H 1 7.741 0.000 . . . . . A 64 LEU H . 30039 1 596 . 1 1 64 64 LEU HA H 1 4.215 0.000 . . . . . A 64 LEU HA . 30039 1 597 . 1 1 64 64 LEU HB2 H 1 1.909 0.000 . . . . . A 64 LEU HB2 . 30039 1 598 . 1 1 64 64 LEU HB3 H 1 1.573 0.000 . . . . . A 64 LEU HB3 . 30039 1 599 . 1 1 64 64 LEU HD11 H 1 0.914 0.000 . . . . . A 64 LEU HD11 . 30039 1 600 . 1 1 64 64 LEU HD12 H 1 0.914 0.000 . . . . . A 64 LEU HD12 . 30039 1 601 . 1 1 64 64 LEU HD13 H 1 0.914 0.000 . . . . . A 64 LEU HD13 . 30039 1 602 . 1 1 64 64 LEU HD21 H 1 0.889 0.000 . . . . . A 64 LEU HD21 . 30039 1 603 . 1 1 64 64 LEU HD22 H 1 0.889 0.000 . . . . . A 64 LEU HD22 . 30039 1 604 . 1 1 64 64 LEU HD23 H 1 0.889 0.000 . . . . . A 64 LEU HD23 . 30039 1 605 . 1 1 64 64 LEU CA C 13 55.836 0.000 . . . . . A 64 LEU CA . 30039 1 606 . 1 1 64 64 LEU CB C 13 42.703 0.002 . . . . . A 64 LEU CB . 30039 1 607 . 1 1 64 64 LEU CD1 C 13 26.515 0.000 . . . . . A 64 LEU CD1 . 30039 1 608 . 1 1 64 64 LEU CD2 C 13 23.405 0.000 . . . . . A 64 LEU CD2 . 30039 1 609 . 1 1 64 64 LEU N N 15 119.527 0.000 . . . . . A 64 LEU N . 30039 1 610 . 1 1 65 65 ILE H H 1 7.520 0.000 . . . . . A 65 ILE H . 30039 1 611 . 1 1 65 65 ILE HA H 1 3.969 0.000 . . . . . A 65 ILE HA . 30039 1 612 . 1 1 65 65 ILE HB H 1 1.825 0.000 . . . . . A 65 ILE HB . 30039 1 613 . 1 1 65 65 ILE HG12 H 1 1.455 0.000 . . . . . A 65 ILE HG12 . 30039 1 614 . 1 1 65 65 ILE HG13 H 1 1.179 0.000 . . . . . A 65 ILE HG13 . 30039 1 615 . 1 1 65 65 ILE HG21 H 1 0.872 0.000 . . . . . A 65 ILE HG21 . 30039 1 616 . 1 1 65 65 ILE HG22 H 1 0.872 0.000 . . . . . A 65 ILE HG22 . 30039 1 617 . 1 1 65 65 ILE HG23 H 1 0.872 0.000 . . . . . A 65 ILE HG23 . 30039 1 618 . 1 1 65 65 ILE HD11 H 1 0.808 0.000 . . . . . A 65 ILE HD11 . 30039 1 619 . 1 1 65 65 ILE HD12 H 1 0.808 0.000 . . . . . A 65 ILE HD12 . 30039 1 620 . 1 1 65 65 ILE HD13 H 1 0.808 0.000 . . . . . A 65 ILE HD13 . 30039 1 621 . 1 1 65 65 ILE CA C 13 61.835 0.000 . . . . . A 65 ILE CA . 30039 1 622 . 1 1 65 65 ILE CB C 13 38.581 0.000 . . . . . A 65 ILE CB . 30039 1 623 . 1 1 65 65 ILE CG1 C 13 27.358 0.001 . . . . . A 65 ILE CG1 . 30039 1 624 . 1 1 65 65 ILE CG2 C 13 17.318 0.000 . . . . . A 65 ILE CG2 . 30039 1 625 . 1 1 65 65 ILE CD1 C 13 13.231 0.000 . . . . . A 65 ILE CD1 . 30039 1 626 . 1 1 65 65 ILE N N 15 117.719 0.000 . . . . . A 65 ILE N . 30039 1 627 . 1 1 66 66 LYS H H 1 7.987 0.000 . . . . . A 66 LYS H . 30039 1 628 . 1 1 66 66 LYS HA H 1 4.283 0.000 . . . . . A 66 LYS HA . 30039 1 629 . 1 1 66 66 LYS HB2 H 1 1.844 0.000 . . . . . A 66 LYS HB2 . 30039 1 630 . 1 1 66 66 LYS HB3 H 1 1.784 0.000 . . . . . A 66 LYS HB3 . 30039 1 631 . 1 1 66 66 LYS HG2 H 1 1.459 0.000 . . . . . A 66 LYS HG2 . 30039 1 632 . 1 1 66 66 LYS HG3 H 1 1.403 0.000 . . . . . A 66 LYS HG3 . 30039 1 633 . 1 1 66 66 LYS HD2 H 1 1.669 0.000 . . . . . A 66 LYS HD2 . 30039 1 634 . 1 1 66 66 LYS HD3 H 1 1.669 0.000 . . . . . A 66 LYS HD3 . 30039 1 635 . 1 1 66 66 LYS HE2 H 1 2.975 0.000 . . . . . A 66 LYS HE2 . 30039 1 636 . 1 1 66 66 LYS HE3 H 1 2.975 0.000 . . . . . A 66 LYS HE3 . 30039 1 637 . 1 1 66 66 LYS CA C 13 56.230 0.000 . . . . . A 66 LYS CA . 30039 1 638 . 1 1 66 66 LYS CB C 13 32.681 0.000 . . . . . A 66 LYS CB . 30039 1 639 . 1 1 66 66 LYS CG C 13 24.739 0.000 . . . . . A 66 LYS CG . 30039 1 640 . 1 1 66 66 LYS CD C 13 28.927 0.000 . . . . . A 66 LYS CD . 30039 1 641 . 1 1 66 66 LYS CE C 13 41.777 0.000 . . . . . A 66 LYS CE . 30039 1 642 . 1 1 66 66 LYS N N 15 123.746 0.000 . . . . . A 66 LYS N . 30039 1 643 . 1 1 67 67 ARG H H 1 8.241 0.000 . . . . . A 67 ARG H . 30039 1 644 . 1 1 67 67 ARG HA H 1 4.351 0.000 . . . . . A 67 ARG HA . 30039 1 645 . 1 1 67 67 ARG HB2 H 1 1.896 0.000 . . . . . A 67 ARG HB2 . 30039 1 646 . 1 1 67 67 ARG HB3 H 1 1.797 0.000 . . . . . A 67 ARG HB3 . 30039 1 647 . 1 1 67 67 ARG HG2 H 1 1.696 0.000 . . . . . A 67 ARG HG2 . 30039 1 648 . 1 1 67 67 ARG HG3 H 1 1.661 0.000 . . . . . A 67 ARG HG3 . 30039 1 649 . 1 1 67 67 ARG HD2 H 1 3.192 0.000 . . . . . A 67 ARG HD2 . 30039 1 650 . 1 1 67 67 ARG HD3 H 1 3.192 0.000 . . . . . A 67 ARG HD3 . 30039 1 651 . 1 1 67 67 ARG CA C 13 55.974 0.000 . . . . . A 67 ARG CA . 30039 1 652 . 1 1 67 67 ARG CB C 13 30.905 0.001 . . . . . A 67 ARG CB . 30039 1 653 . 1 1 67 67 ARG CG C 13 26.904 0.006 . . . . . A 67 ARG CG . 30039 1 654 . 1 1 67 67 ARG CD C 13 43.263 0.000 . . . . . A 67 ARG CD . 30039 1 655 . 1 1 67 67 ARG N N 15 123.006 0.000 . . . . . A 67 ARG N . 30039 1 656 . 1 1 68 68 GLY H H 1 7.991 0.000 . . . . . A 68 GLY H . 30039 1 657 . 1 1 68 68 GLY HA2 H 1 3.743 0.000 . . . . . A 68 GLY HA2 . 30039 1 658 . 1 1 68 68 GLY HA3 H 1 3.743 0.000 . . . . . A 68 GLY HA3 . 30039 1 659 . 1 1 68 68 GLY CA C 13 45.975 0.000 . . . . . A 68 GLY CA . 30039 1 660 . 1 1 68 68 GLY N N 15 116.048 0.000 . . . . . A 68 GLY N . 30039 1 stop_ save_