data_34095 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34095 _Entry.Title ; Structure Of P63 SAM Domain L514F Mutant Causative Of AEC Syndrome ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-08 _Entry.Accession_date 2017-02-08 _Entry.Last_release_date 2017-02-10 _Entry.Original_release_date 2017-02-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Rinnenthal J. . . . 34095 2 J. Wuerz J. M. . . 34095 3 C. Osterburg C. . . . 34095 4 P. Guentert P. . . . 34095 5 V. Doetsch V. . . . 34095 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 34095 'TRANSCRIPTION FACTOR' . 34095 transcription . 34095 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34095 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 113 34095 '15N chemical shifts' 61 34095 '1H chemical shifts' 413 34095 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-02-02 . original BMRB . 34095 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5N2O 'BMRB Entry Tracking System' 34095 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34095 _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 ; Structure Of P63 SAM Domain L514F Mutant Causative For AEC Syndrome ; _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 J. Rinnenthal J. . . . 34095 1 2 J. Wuerz J. M. . . 34095 1 3 C. Osterburg C. . . . 34095 1 4 P. Guentert P. . . . 34095 1 5 V. Doetsch V. . . . 34095 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34095 _Assembly.ID 1 _Assembly.Name 'Tumor protein 63' _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 . . . . . . 34095 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34095 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSTDCSIVSFFARLGCS SCLDYFTTQGLTTIYQIEHY SMDDLASLKIPEQFRHAIWK GILDHRQLHD ; _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 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation L14F _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7957.985 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID TP63 na 34095 1 'Transformation-related protein 63' na 34095 1 'Tumor protein p73-like' na 34095 1 p63 na 34095 1 p73L na 34095 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 34095 1 2 . PRO . 34095 1 3 . LEU . 34095 1 4 . GLY . 34095 1 5 . SER . 34095 1 6 . THR . 34095 1 7 . ASP . 34095 1 8 . CYS . 34095 1 9 . SER . 34095 1 10 . ILE . 34095 1 11 . VAL . 34095 1 12 . SER . 34095 1 13 . PHE . 34095 1 14 . PHE . 34095 1 15 . ALA . 34095 1 16 . ARG . 34095 1 17 . LEU . 34095 1 18 . GLY . 34095 1 19 . CYS . 34095 1 20 . SER . 34095 1 21 . SER . 34095 1 22 . CYS . 34095 1 23 . LEU . 34095 1 24 . ASP . 34095 1 25 . TYR . 34095 1 26 . PHE . 34095 1 27 . THR . 34095 1 28 . THR . 34095 1 29 . GLN . 34095 1 30 . GLY . 34095 1 31 . LEU . 34095 1 32 . THR . 34095 1 33 . THR . 34095 1 34 . ILE . 34095 1 35 . TYR . 34095 1 36 . GLN . 34095 1 37 . ILE . 34095 1 38 . GLU . 34095 1 39 . HIS . 34095 1 40 . TYR . 34095 1 41 . SER . 34095 1 42 . MET . 34095 1 43 . ASP . 34095 1 44 . ASP . 34095 1 45 . LEU . 34095 1 46 . ALA . 34095 1 47 . SER . 34095 1 48 . LEU . 34095 1 49 . LYS . 34095 1 50 . ILE . 34095 1 51 . PRO . 34095 1 52 . GLU . 34095 1 53 . GLN . 34095 1 54 . PHE . 34095 1 55 . ARG . 34095 1 56 . HIS . 34095 1 57 . ALA . 34095 1 58 . ILE . 34095 1 59 . TRP . 34095 1 60 . LYS . 34095 1 61 . GLY . 34095 1 62 . ILE . 34095 1 63 . LEU . 34095 1 64 . ASP . 34095 1 65 . HIS . 34095 1 66 . ARG . 34095 1 67 . GLN . 34095 1 68 . LEU . 34095 1 69 . HIS . 34095 1 70 . ASP . 34095 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 . GLY 1 1 34095 1 . PRO 2 2 34095 1 . LEU 3 3 34095 1 . GLY 4 4 34095 1 . SER 5 5 34095 1 . THR 6 6 34095 1 . ASP 7 7 34095 1 . CYS 8 8 34095 1 . SER 9 9 34095 1 . ILE 10 10 34095 1 . VAL 11 11 34095 1 . SER 12 12 34095 1 . PHE 13 13 34095 1 . PHE 14 14 34095 1 . ALA 15 15 34095 1 . ARG 16 16 34095 1 . LEU 17 17 34095 1 . GLY 18 18 34095 1 . CYS 19 19 34095 1 . SER 20 20 34095 1 . SER 21 21 34095 1 . CYS 22 22 34095 1 . LEU 23 23 34095 1 . ASP 24 24 34095 1 . TYR 25 25 34095 1 . PHE 26 26 34095 1 . THR 27 27 34095 1 . THR 28 28 34095 1 . GLN 29 29 34095 1 . GLY 30 30 34095 1 . LEU 31 31 34095 1 . THR 32 32 34095 1 . THR 33 33 34095 1 . ILE 34 34 34095 1 . TYR 35 35 34095 1 . GLN 36 36 34095 1 . ILE 37 37 34095 1 . GLU 38 38 34095 1 . HIS 39 39 34095 1 . TYR 40 40 34095 1 . SER 41 41 34095 1 . MET 42 42 34095 1 . ASP 43 43 34095 1 . ASP 44 44 34095 1 . LEU 45 45 34095 1 . ALA 46 46 34095 1 . SER 47 47 34095 1 . LEU 48 48 34095 1 . LYS 49 49 34095 1 . ILE 50 50 34095 1 . PRO 51 51 34095 1 . GLU 52 52 34095 1 . GLN 53 53 34095 1 . PHE 54 54 34095 1 . ARG 55 55 34095 1 . HIS 56 56 34095 1 . ALA 57 57 34095 1 . ILE 58 58 34095 1 . TRP 59 59 34095 1 . LYS 60 60 34095 1 . GLY 61 61 34095 1 . ILE 62 62 34095 1 . LEU 63 63 34095 1 . ASP 64 64 34095 1 . HIS 65 65 34095 1 . ARG 66 66 34095 1 . GLN 67 67 34095 1 . LEU 68 68 34095 1 . HIS 69 69 34095 1 . ASP 70 70 34095 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 34095 _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 . 10090 organism . 'Mus musculus' 'House Mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . 'Tp63, P63, P73l, Tp73l, Trp63' . 34095 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 34095 _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 . . . . . . . . . . 34095 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34095 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '350 uM [U-13C; U-15N] Tumor protein 63, 95% H2O/5% D2O' _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 'Tumor protein 63' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 350 . . uM . . . . 34095 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 34095 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 34095 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34095 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '350 uM Tumor protein 63, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Tumor protein 63' 'natural abundance' 1 $assembly 1 $entity_1 . . 350 . . uM . . . . 34095 2 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 34095 2 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 34095 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 34095 _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' 50 . mM 34095 1 pH 7.0 . pH 34095 1 pressure 1 . atm 34095 1 temperature 296 . K 34095 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34095 _Software.ID 1 _Software.Type . _Software.Name 'CYANA 3.97' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34095 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34095 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34095 _Software.ID 2 _Software.Type . _Software.Name 'CYANA 3.97' _Software.Version 3.98 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34095 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34095 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34095 _Software.ID 3 _Software.Type . _Software.Name 'OPALp 1.4' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Luginbuhl, Guntert, Billeter and Wuthrich' . . 34095 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34095 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34095 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34095 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34095 4 'peak picking' 34095 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34095 _Software.ID 5 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34095 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 34095 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 34095 _Software.ID 6 _Software.Type . _Software.Name xwinnmr _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34095 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34095 6 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 34095 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34095 _NMR_spectrometer.ID 2 _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 34095 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 600 . . . 34095 1 2 NMR_spectrometer_2 Bruker Avance . 800 . . . 34095 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 34095 _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 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34095 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34095 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34095 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34095 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 34095 _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 . . . . . 34095 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34095 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34095 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 34095 _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 '3D HNCACB' . . . 34095 1 2 '3D 1H-15N TOCSY' . . . 34095 1 3 '3D 1H-15N NOESY' . . . 34095 1 4 '2D 1H-1H NOESY' . . . 34095 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 9 9 SER H H 1 8.575 0.020 . 1 . . . . A 9 SER H . 34095 1 2 . 1 1 9 9 SER HA H 1 4.420 0.020 . 1 . . . . A 9 SER HA . 34095 1 3 . 1 1 9 9 SER HB2 H 1 4.791 0.020 . 2 . . . . A 9 SER HB2 . 34095 1 4 . 1 1 9 9 SER HB3 H 1 4.114 0.020 . 2 . . . . A 9 SER HB3 . 34095 1 5 . 1 1 9 9 SER CA C 13 58.592 0.400 . 1 . . . . A 9 SER CA . 34095 1 6 . 1 1 9 9 SER CB C 13 64.247 0.400 . 1 . . . . A 9 SER CB . 34095 1 7 . 1 1 9 9 SER N N 15 119.072 0.400 . 1 . . . . A 9 SER N . 34095 1 8 . 1 1 10 10 ILE H H 1 8.124 0.020 . 1 . . . . A 10 ILE H . 34095 1 9 . 1 1 10 10 ILE HA H 1 3.386 0.020 . 1 . . . . A 10 ILE HA . 34095 1 10 . 1 1 10 10 ILE HB H 1 1.081 0.020 . 1 . . . . A 10 ILE HB . 34095 1 11 . 1 1 10 10 ILE HG12 H 1 0.210 0.020 . 2 . . . . A 10 ILE HG12 . 34095 1 12 . 1 1 10 10 ILE HG13 H 1 0.210 0.020 . 2 . . . . A 10 ILE HG13 . 34095 1 13 . 1 1 10 10 ILE HG21 H 1 -0.170 0.020 . 1 . . . . A 10 ILE HG21 . 34095 1 14 . 1 1 10 10 ILE HG22 H 1 -0.170 0.020 . 1 . . . . A 10 ILE HG22 . 34095 1 15 . 1 1 10 10 ILE HG23 H 1 -0.170 0.020 . 1 . . . . A 10 ILE HG23 . 34095 1 16 . 1 1 10 10 ILE HD11 H 1 0.775 0.020 . 1 . . . . A 10 ILE HD11 . 34095 1 17 . 1 1 10 10 ILE HD12 H 1 0.775 0.020 . 1 . . . . A 10 ILE HD12 . 34095 1 18 . 1 1 10 10 ILE HD13 H 1 0.775 0.020 . 1 . . . . A 10 ILE HD13 . 34095 1 19 . 1 1 10 10 ILE CA C 13 64.927 0.400 . 1 . . . . A 10 ILE CA . 34095 1 20 . 1 1 10 10 ILE CB C 13 37.220 0.400 . 1 . . . . A 10 ILE CB . 34095 1 21 . 1 1 10 10 ILE N N 15 124.259 0.400 . 1 . . . . A 10 ILE N . 34095 1 22 . 1 1 11 11 VAL H H 1 7.934 0.020 . 1 . . . . A 11 VAL H . 34095 1 23 . 1 1 11 11 VAL HA H 1 3.600 0.020 . 1 . . . . A 11 VAL HA . 34095 1 24 . 1 1 11 11 VAL HB H 1 1.935 0.020 . 1 . . . . A 11 VAL HB . 34095 1 25 . 1 1 11 11 VAL HG11 H 1 1.068 0.020 . 2 . . . . A 11 VAL HG11 . 34095 1 26 . 1 1 11 11 VAL HG12 H 1 1.068 0.020 . 2 . . . . A 11 VAL HG12 . 34095 1 27 . 1 1 11 11 VAL HG13 H 1 1.068 0.020 . 2 . . . . A 11 VAL HG13 . 34095 1 28 . 1 1 11 11 VAL HG21 H 1 0.924 0.020 . 2 . . . . A 11 VAL HG21 . 34095 1 29 . 1 1 11 11 VAL HG22 H 1 0.924 0.020 . 2 . . . . A 11 VAL HG22 . 34095 1 30 . 1 1 11 11 VAL HG23 H 1 0.924 0.020 . 2 . . . . A 11 VAL HG23 . 34095 1 31 . 1 1 11 11 VAL CA C 13 66.495 0.400 . 1 . . . . A 11 VAL CA . 34095 1 32 . 1 1 11 11 VAL CB C 13 31.862 0.400 . 1 . . . . A 11 VAL CB . 34095 1 33 . 1 1 11 11 VAL N N 15 119.861 0.400 . 1 . . . . A 11 VAL N . 34095 1 34 . 1 1 12 12 SER H H 1 7.742 0.020 . 1 . . . . A 12 SER H . 34095 1 35 . 1 1 12 12 SER HA H 1 4.237 0.020 . 1 . . . . A 12 SER HA . 34095 1 36 . 1 1 12 12 SER HB2 H 1 3.848 0.020 . 2 . . . . A 12 SER HB2 . 34095 1 37 . 1 1 12 12 SER HB3 H 1 3.848 0.020 . 2 . . . . A 12 SER HB3 . 34095 1 38 . 1 1 12 12 SER CA C 13 61.037 0.400 . 1 . . . . A 12 SER CA . 34095 1 39 . 1 1 12 12 SER CB C 13 62.313 0.400 . 1 . . . . A 12 SER CB . 34095 1 40 . 1 1 12 12 SER N N 15 116.725 0.400 . 1 . . . . A 12 SER N . 34095 1 41 . 1 1 13 13 PHE H H 1 7.674 0.020 . 1 . . . . A 13 PHE H . 34095 1 42 . 1 1 13 13 PHE HA H 1 4.385 0.020 . 1 . . . . A 13 PHE HA . 34095 1 43 . 1 1 13 13 PHE HB2 H 1 3.087 0.020 . 2 . . . . A 13 PHE HB2 . 34095 1 44 . 1 1 13 13 PHE HB3 H 1 2.868 0.020 . 2 . . . . A 13 PHE HB3 . 34095 1 45 . 1 1 13 13 PHE HD1 H 1 6.927 0.020 . 1 . . . . A 13 PHE HD1 . 34095 1 46 . 1 1 13 13 PHE HD2 H 1 6.927 0.020 . 1 . . . . A 13 PHE HD2 . 34095 1 47 . 1 1 13 13 PHE HE1 H 1 6.997 0.020 . 1 . . . . A 13 PHE HE1 . 34095 1 48 . 1 1 13 13 PHE HE2 H 1 6.997 0.020 . 1 . . . . A 13 PHE HE2 . 34095 1 49 . 1 1 13 13 PHE CA C 13 59.420 0.400 . 1 . . . . A 13 PHE CA . 34095 1 50 . 1 1 13 13 PHE CB C 13 40.082 0.400 . 1 . . . . A 13 PHE CB . 34095 1 51 . 1 1 13 13 PHE N N 15 124.249 0.400 . 1 . . . . A 13 PHE N . 34095 1 52 . 1 1 14 14 PHE H H 1 8.920 0.020 . 1 . . . . A 14 PHE H . 34095 1 53 . 1 1 14 14 PHE HA H 1 4.077 0.020 . 1 . . . . A 14 PHE HA . 34095 1 54 . 1 1 14 14 PHE HB2 H 1 3.135 0.020 . 2 . . . . A 14 PHE HB2 . 34095 1 55 . 1 1 14 14 PHE HB3 H 1 2.521 0.020 . 2 . . . . A 14 PHE HB3 . 34095 1 56 . 1 1 14 14 PHE HD1 H 1 6.680 0.020 . 1 . . . . A 14 PHE HD1 . 34095 1 57 . 1 1 14 14 PHE HD2 H 1 6.680 0.020 . 1 . . . . A 14 PHE HD2 . 34095 1 58 . 1 1 14 14 PHE HE1 H 1 6.770 0.020 . 1 . . . . A 14 PHE HE1 . 34095 1 59 . 1 1 14 14 PHE HE2 H 1 6.770 0.020 . 1 . . . . A 14 PHE HE2 . 34095 1 60 . 1 1 14 14 PHE HZ H 1 5.817 0.020 . 1 . . . . A 14 PHE HZ . 34095 1 61 . 1 1 14 14 PHE CA C 13 58.055 0.400 . 1 . . . . A 14 PHE CA . 34095 1 62 . 1 1 14 14 PHE CB C 13 35.756 0.400 . 1 . . . . A 14 PHE CB . 34095 1 63 . 1 1 14 14 PHE N N 15 116.071 0.400 . 1 . . . . A 14 PHE N . 34095 1 64 . 1 1 15 15 ALA H H 1 7.875 0.020 . 1 . . . . A 15 ALA H . 34095 1 65 . 1 1 15 15 ALA HA H 1 4.216 0.020 . 1 . . . . A 15 ALA HA . 34095 1 66 . 1 1 15 15 ALA HB1 H 1 1.538 0.020 . 1 . . . . A 15 ALA HB1 . 34095 1 67 . 1 1 15 15 ALA HB2 H 1 1.538 0.020 . 1 . . . . A 15 ALA HB2 . 34095 1 68 . 1 1 15 15 ALA HB3 H 1 1.538 0.020 . 1 . . . . A 15 ALA HB3 . 34095 1 69 . 1 1 15 15 ALA CA C 13 55.274 0.400 . 1 . . . . A 15 ALA CA . 34095 1 70 . 1 1 15 15 ALA CB C 13 17.613 0.400 . 1 . . . . A 15 ALA CB . 34095 1 71 . 1 1 15 15 ALA N N 15 123.039 0.400 . 1 . . . . A 15 ALA N . 34095 1 72 . 1 1 16 16 ARG H H 1 7.724 0.020 . 1 . . . . A 16 ARG H . 34095 1 73 . 1 1 16 16 ARG HA H 1 4.145 0.020 . 1 . . . . A 16 ARG HA . 34095 1 74 . 1 1 16 16 ARG HB2 H 1 2.012 0.020 . 2 . . . . A 16 ARG HB2 . 34095 1 75 . 1 1 16 16 ARG HB3 H 1 1.942 0.020 . 2 . . . . A 16 ARG HB3 . 34095 1 76 . 1 1 16 16 ARG HG2 H 1 1.785 0.020 . 2 . . . . A 16 ARG HG2 . 34095 1 77 . 1 1 16 16 ARG HG3 H 1 1.688 0.020 . 2 . . . . A 16 ARG HG3 . 34095 1 78 . 1 1 16 16 ARG HD2 H 1 3.255 0.020 . 2 . . . . A 16 ARG HD2 . 34095 1 79 . 1 1 16 16 ARG HD3 H 1 3.255 0.020 . 2 . . . . A 16 ARG HD3 . 34095 1 80 . 1 1 16 16 ARG CA C 13 58.988 0.400 . 1 . . . . A 16 ARG CA . 34095 1 81 . 1 1 16 16 ARG CB C 13 29.887 0.400 . 1 . . . . A 16 ARG CB . 34095 1 82 . 1 1 16 16 ARG N N 15 118.678 0.400 . 1 . . . . A 16 ARG N . 34095 1 83 . 1 1 17 17 LEU H H 1 7.423 0.020 . 1 . . . . A 17 LEU H . 34095 1 84 . 1 1 17 17 LEU HA H 1 4.175 0.020 . 1 . . . . A 17 LEU HA . 34095 1 85 . 1 1 17 17 LEU HB2 H 1 1.512 0.020 . 2 . . . . A 17 LEU HB2 . 34095 1 86 . 1 1 17 17 LEU HB3 H 1 1.512 0.020 . 2 . . . . A 17 LEU HB3 . 34095 1 87 . 1 1 17 17 LEU HG H 1 1.370 0.020 . 1 . . . . A 17 LEU HG . 34095 1 88 . 1 1 17 17 LEU HD11 H 1 0.606 0.020 . 2 . . . . A 17 LEU HD11 . 34095 1 89 . 1 1 17 17 LEU HD12 H 1 0.606 0.020 . 2 . . . . A 17 LEU HD12 . 34095 1 90 . 1 1 17 17 LEU HD13 H 1 0.606 0.020 . 2 . . . . A 17 LEU HD13 . 34095 1 91 . 1 1 17 17 LEU HD21 H 1 0.155 0.020 . 2 . . . . A 17 LEU HD21 . 34095 1 92 . 1 1 17 17 LEU HD22 H 1 0.155 0.020 . 2 . . . . A 17 LEU HD22 . 34095 1 93 . 1 1 17 17 LEU HD23 H 1 0.155 0.020 . 2 . . . . A 17 LEU HD23 . 34095 1 94 . 1 1 17 17 LEU CA C 13 55.003 0.400 . 1 . . . . A 17 LEU CA . 34095 1 95 . 1 1 17 17 LEU CB C 13 43.647 0.400 . 1 . . . . A 17 LEU CB . 34095 1 96 . 1 1 17 17 LEU N N 15 116.332 0.400 . 1 . . . . A 17 LEU N . 34095 1 97 . 1 1 18 18 GLY H H 1 7.723 0.020 . 1 . . . . A 18 GLY H . 34095 1 98 . 1 1 18 18 GLY HA2 H 1 4.046 0.020 . 2 . . . . A 18 GLY HA2 . 34095 1 99 . 1 1 18 18 GLY HA3 H 1 4.194 0.020 . 2 . . . . A 18 GLY HA3 . 34095 1 100 . 1 1 18 18 GLY CA C 13 46.271 0.400 . 1 . . . . A 18 GLY CA . 34095 1 101 . 1 1 18 18 GLY N N 15 106.933 0.400 . 1 . . . . A 18 GLY N . 34095 1 102 . 1 1 19 19 CYS H H 1 8.244 0.020 . 1 . . . . A 19 CYS H . 34095 1 103 . 1 1 19 19 CYS HA H 1 4.639 0.020 . 1 . . . . A 19 CYS HA . 34095 1 104 . 1 1 19 19 CYS HB2 H 1 2.171 0.020 . 2 . . . . A 19 CYS HB2 . 34095 1 105 . 1 1 19 19 CYS HB3 H 1 2.171 0.020 . 2 . . . . A 19 CYS HB3 . 34095 1 106 . 1 1 19 19 CYS CA C 13 56.387 0.400 . 1 . . . . A 19 CYS CA . 34095 1 107 . 1 1 19 19 CYS CB C 13 28.399 0.400 . 1 . . . . A 19 CYS CB . 34095 1 108 . 1 1 19 19 CYS N N 15 114.893 0.400 . 1 . . . . A 19 CYS N . 34095 1 109 . 1 1 21 21 SER H H 1 7.689 0.020 . 1 . . . . A 21 SER H . 34095 1 110 . 1 1 21 21 SER CA C 13 60.752 0.400 . 1 . . . . A 21 SER CA . 34095 1 111 . 1 1 21 21 SER CB C 13 62.401 0.400 . 1 . . . . A 21 SER CB . 34095 1 112 . 1 1 21 21 SER N N 15 115.848 0.400 . 1 . . . . A 21 SER N . 34095 1 113 . 1 1 22 22 CYS H H 1 7.860 0.020 . 1 . . . . A 22 CYS H . 34095 1 114 . 1 1 22 22 CYS HA H 1 4.813 0.020 . 1 . . . . A 22 CYS HA . 34095 1 115 . 1 1 22 22 CYS HB2 H 1 2.913 0.020 . 2 . . . . A 22 CYS HB2 . 34095 1 116 . 1 1 22 22 CYS HB3 H 1 2.753 0.020 . 2 . . . . A 22 CYS HB3 . 34095 1 117 . 1 1 22 22 CYS CA C 13 59.582 0.400 . 1 . . . . A 22 CYS CA . 34095 1 118 . 1 1 22 22 CYS CB C 13 28.376 0.400 . 1 . . . . A 22 CYS CB . 34095 1 119 . 1 1 22 22 CYS N N 15 117.271 0.400 . 1 . . . . A 22 CYS N . 34095 1 120 . 1 1 23 23 LEU H H 1 7.765 0.020 . 1 . . . . A 23 LEU H . 34095 1 121 . 1 1 23 23 LEU HA H 1 4.112 0.020 . 1 . . . . A 23 LEU HA . 34095 1 122 . 1 1 23 23 LEU HB2 H 1 1.832 0.020 . 2 . . . . A 23 LEU HB2 . 34095 1 123 . 1 1 23 23 LEU HB3 H 1 1.832 0.020 . 2 . . . . A 23 LEU HB3 . 34095 1 124 . 1 1 23 23 LEU HG H 1 1.920 0.020 . 1 . . . . A 23 LEU HG . 34095 1 125 . 1 1 23 23 LEU HD11 H 1 0.901 0.020 . 2 . . . . A 23 LEU HD11 . 34095 1 126 . 1 1 23 23 LEU HD12 H 1 0.901 0.020 . 2 . . . . A 23 LEU HD12 . 34095 1 127 . 1 1 23 23 LEU HD13 H 1 0.901 0.020 . 2 . . . . A 23 LEU HD13 . 34095 1 128 . 1 1 23 23 LEU HD21 H 1 0.901 0.020 . 2 . . . . A 23 LEU HD21 . 34095 1 129 . 1 1 23 23 LEU HD22 H 1 0.901 0.020 . 2 . . . . A 23 LEU HD22 . 34095 1 130 . 1 1 23 23 LEU HD23 H 1 0.901 0.020 . 2 . . . . A 23 LEU HD23 . 34095 1 131 . 1 1 23 23 LEU CA C 13 59.527 0.400 . 1 . . . . A 23 LEU CA . 34095 1 132 . 1 1 23 23 LEU CB C 13 43.102 0.400 . 1 . . . . A 23 LEU CB . 34095 1 133 . 1 1 23 23 LEU N N 15 122.223 0.400 . 1 . . . . A 23 LEU N . 34095 1 134 . 1 1 24 24 ASP H H 1 8.878 0.020 . 1 . . . . A 24 ASP H . 34095 1 135 . 1 1 24 24 ASP HA H 1 4.605 0.020 . 1 . . . . A 24 ASP HA . 34095 1 136 . 1 1 24 24 ASP HB2 H 1 2.481 0.020 . 2 . . . . A 24 ASP HB2 . 34095 1 137 . 1 1 24 24 ASP HB3 H 1 2.481 0.020 . 2 . . . . A 24 ASP HB3 . 34095 1 138 . 1 1 24 24 ASP CA C 13 57.227 0.400 . 1 . . . . A 24 ASP CA . 34095 1 139 . 1 1 24 24 ASP CB C 13 39.963 0.400 . 1 . . . . A 24 ASP CB . 34095 1 140 . 1 1 24 24 ASP N N 15 117.190 0.400 . 1 . . . . A 24 ASP N . 34095 1 141 . 1 1 25 25 TYR H H 1 7.497 0.020 . 1 . . . . A 25 TYR H . 34095 1 142 . 1 1 25 25 TYR HA H 1 4.137 0.020 . 1 . . . . A 25 TYR HA . 34095 1 143 . 1 1 25 25 TYR HB2 H 1 2.928 0.020 . 2 . . . . A 25 TYR HB2 . 34095 1 144 . 1 1 25 25 TYR HB3 H 1 2.833 0.020 . 2 . . . . A 25 TYR HB3 . 34095 1 145 . 1 1 25 25 TYR HD1 H 1 7.300 0.020 . 1 . . . . A 25 TYR HD1 . 34095 1 146 . 1 1 25 25 TYR HD2 H 1 7.300 0.020 . 1 . . . . A 25 TYR HD2 . 34095 1 147 . 1 1 25 25 TYR HE1 H 1 6.896 0.020 . 1 . . . . A 25 TYR HE1 . 34095 1 148 . 1 1 25 25 TYR HE2 H 1 6.896 0.020 . 1 . . . . A 25 TYR HE2 . 34095 1 149 . 1 1 25 25 TYR CA C 13 61.020 0.400 . 1 . . . . A 25 TYR CA . 34095 1 150 . 1 1 25 25 TYR CB C 13 38.399 0.400 . 1 . . . . A 25 TYR CB . 34095 1 151 . 1 1 25 25 TYR N N 15 116.565 0.400 . 1 . . . . A 25 TYR N . 34095 1 152 . 1 1 26 26 PHE H H 1 8.034 0.020 . 1 . . . . A 26 PHE H . 34095 1 153 . 1 1 26 26 PHE HA H 1 4.332 0.020 . 1 . . . . A 26 PHE HA . 34095 1 154 . 1 1 26 26 PHE HB2 H 1 3.236 0.020 . 2 . . . . A 26 PHE HB2 . 34095 1 155 . 1 1 26 26 PHE HB3 H 1 3.236 0.020 . 2 . . . . A 26 PHE HB3 . 34095 1 156 . 1 1 26 26 PHE HD1 H 1 7.531 0.020 . 1 . . . . A 26 PHE HD1 . 34095 1 157 . 1 1 26 26 PHE HD2 H 1 7.531 0.020 . 1 . . . . A 26 PHE HD2 . 34095 1 158 . 1 1 26 26 PHE HE1 H 1 7.205 0.020 . 1 . . . . A 26 PHE HE1 . 34095 1 159 . 1 1 26 26 PHE HE2 H 1 7.205 0.020 . 1 . . . . A 26 PHE HE2 . 34095 1 160 . 1 1 26 26 PHE HZ H 1 7.270 0.020 . 1 . . . . A 26 PHE HZ . 34095 1 161 . 1 1 26 26 PHE CA C 13 60.731 0.400 . 1 . . . . A 26 PHE CA . 34095 1 162 . 1 1 26 26 PHE CB C 13 38.753 0.400 . 1 . . . . A 26 PHE CB . 34095 1 163 . 1 1 26 26 PHE N N 15 114.431 0.400 . 1 . . . . A 26 PHE N . 34095 1 164 . 1 1 27 27 THR H H 1 8.813 0.020 . 1 . . . . A 27 THR H . 34095 1 165 . 1 1 27 27 THR HA H 1 3.940 0.020 . 1 . . . . A 27 THR HA . 34095 1 166 . 1 1 27 27 THR HB H 1 4.270 0.020 . 1 . . . . A 27 THR HB . 34095 1 167 . 1 1 27 27 THR HG21 H 1 1.276 0.020 . 1 . . . . A 27 THR HG21 . 34095 1 168 . 1 1 27 27 THR HG22 H 1 1.276 0.020 . 1 . . . . A 27 THR HG22 . 34095 1 169 . 1 1 27 27 THR HG23 H 1 1.276 0.020 . 1 . . . . A 27 THR HG23 . 34095 1 170 . 1 1 27 27 THR CA C 13 66.239 0.400 . 1 . . . . A 27 THR CA . 34095 1 171 . 1 1 27 27 THR CB C 13 68.019 0.400 . 1 . . . . A 27 THR CB . 34095 1 172 . 1 1 27 27 THR N N 15 115.258 0.400 . 1 . . . . A 27 THR N . 34095 1 173 . 1 1 28 28 THR H H 1 8.087 0.020 . 1 . . . . A 28 THR H . 34095 1 174 . 1 1 28 28 THR HA H 1 4.153 0.020 . 1 . . . . A 28 THR HA . 34095 1 175 . 1 1 28 28 THR HB H 1 4.267 0.020 . 1 . . . . A 28 THR HB . 34095 1 176 . 1 1 28 28 THR HG21 H 1 1.324 0.020 . 1 . . . . A 28 THR HG21 . 34095 1 177 . 1 1 28 28 THR HG22 H 1 1.324 0.020 . 1 . . . . A 28 THR HG22 . 34095 1 178 . 1 1 28 28 THR HG23 H 1 1.324 0.020 . 1 . . . . A 28 THR HG23 . 34095 1 179 . 1 1 28 28 THR CA C 13 65.068 0.400 . 1 . . . . A 28 THR CA . 34095 1 180 . 1 1 28 28 THR CB C 13 69.253 0.400 . 1 . . . . A 28 THR CB . 34095 1 181 . 1 1 28 28 THR N N 15 115.127 0.400 . 1 . . . . A 28 THR N . 34095 1 182 . 1 1 29 29 GLN H H 1 7.158 0.020 . 1 . . . . A 29 GLN H . 34095 1 183 . 1 1 29 29 GLN HA H 1 4.535 0.020 . 1 . . . . A 29 GLN HA . 34095 1 184 . 1 1 29 29 GLN HB2 H 1 2.356 0.020 . 2 . . . . A 29 GLN HB2 . 34095 1 185 . 1 1 29 29 GLN HB3 H 1 1.942 0.020 . 2 . . . . A 29 GLN HB3 . 34095 1 186 . 1 1 29 29 GLN HG2 H 1 2.490 0.020 . 2 . . . . A 29 GLN HG2 . 34095 1 187 . 1 1 29 29 GLN HG3 H 1 2.490 0.020 . 2 . . . . A 29 GLN HG3 . 34095 1 188 . 1 1 29 29 GLN CA C 13 54.444 0.400 . 1 . . . . A 29 GLN CA . 34095 1 189 . 1 1 29 29 GLN CB C 13 28.827 0.400 . 1 . . . . A 29 GLN CB . 34095 1 190 . 1 1 29 29 GLN N N 15 117.582 0.400 . 1 . . . . A 29 GLN N . 34095 1 191 . 1 1 30 30 GLY H H 1 7.899 0.020 . 1 . . . . A 30 GLY H . 34095 1 192 . 1 1 30 30 GLY HA2 H 1 3.788 0.020 . 2 . . . . A 30 GLY HA2 . 34095 1 193 . 1 1 30 30 GLY HA3 H 1 4.146 0.020 . 2 . . . . A 30 GLY HA3 . 34095 1 194 . 1 1 30 30 GLY CA C 13 45.831 0.400 . 1 . . . . A 30 GLY CA . 34095 1 195 . 1 1 30 30 GLY N N 15 107.106 0.400 . 1 . . . . A 30 GLY N . 34095 1 196 . 1 1 31 31 LEU H H 1 7.571 0.020 . 1 . . . . A 31 LEU H . 34095 1 197 . 1 1 31 31 LEU HA H 1 4.527 0.020 . 1 . . . . A 31 LEU HA . 34095 1 198 . 1 1 31 31 LEU HB2 H 1 2.059 0.020 . 2 . . . . A 31 LEU HB2 . 34095 1 199 . 1 1 31 31 LEU HB3 H 1 2.059 0.020 . 2 . . . . A 31 LEU HB3 . 34095 1 200 . 1 1 31 31 LEU HG H 1 1.051 0.020 . 1 . . . . A 31 LEU HG . 34095 1 201 . 1 1 31 31 LEU HD11 H 1 1.593 0.020 . 2 . . . . A 31 LEU HD11 . 34095 1 202 . 1 1 31 31 LEU HD12 H 1 1.593 0.020 . 2 . . . . A 31 LEU HD12 . 34095 1 203 . 1 1 31 31 LEU HD13 H 1 1.593 0.020 . 2 . . . . A 31 LEU HD13 . 34095 1 204 . 1 1 31 31 LEU HD21 H 1 0.857 0.020 . 2 . . . . A 31 LEU HD21 . 34095 1 205 . 1 1 31 31 LEU HD22 H 1 0.857 0.020 . 2 . . . . A 31 LEU HD22 . 34095 1 206 . 1 1 31 31 LEU HD23 H 1 0.857 0.020 . 2 . . . . A 31 LEU HD23 . 34095 1 207 . 1 1 31 31 LEU CA C 13 53.859 0.400 . 1 . . . . A 31 LEU CA . 34095 1 208 . 1 1 31 31 LEU CB C 13 41.661 0.400 . 1 . . . . A 31 LEU CB . 34095 1 209 . 1 1 31 31 LEU N N 15 122.128 0.400 . 1 . . . . A 31 LEU N . 34095 1 210 . 1 1 32 32 THR H H 1 9.217 0.020 . 1 . . . . A 32 THR H . 34095 1 211 . 1 1 32 32 THR HA H 1 4.519 0.020 . 1 . . . . A 32 THR HA . 34095 1 212 . 1 1 32 32 THR HB H 1 4.312 0.020 . 1 . . . . A 32 THR HB . 34095 1 213 . 1 1 32 32 THR HG21 H 1 1.087 0.020 . 1 . . . . A 32 THR HG21 . 34095 1 214 . 1 1 32 32 THR HG22 H 1 1.087 0.020 . 1 . . . . A 32 THR HG22 . 34095 1 215 . 1 1 32 32 THR HG23 H 1 1.087 0.020 . 1 . . . . A 32 THR HG23 . 34095 1 216 . 1 1 32 32 THR CA C 13 61.754 0.400 . 1 . . . . A 32 THR CA . 34095 1 217 . 1 1 32 32 THR CB C 13 71.245 0.400 . 1 . . . . A 32 THR CB . 34095 1 218 . 1 1 32 32 THR N N 15 109.962 0.400 . 1 . . . . A 32 THR N . 34095 1 219 . 1 1 33 33 THR H H 1 8.410 0.020 . 1 . . . . A 33 THR H . 34095 1 220 . 1 1 33 33 THR HA H 1 5.081 0.020 . 1 . . . . A 33 THR HA . 34095 1 221 . 1 1 33 33 THR HB H 1 4.244 0.020 . 1 . . . . A 33 THR HB . 34095 1 222 . 1 1 33 33 THR HG21 H 1 1.186 0.020 . 1 . . . . A 33 THR HG21 . 34095 1 223 . 1 1 33 33 THR HG22 H 1 1.186 0.020 . 1 . . . . A 33 THR HG22 . 34095 1 224 . 1 1 33 33 THR HG23 H 1 1.186 0.020 . 1 . . . . A 33 THR HG23 . 34095 1 225 . 1 1 33 33 THR CA C 13 59.845 0.400 . 1 . . . . A 33 THR CA . 34095 1 226 . 1 1 33 33 THR CB C 13 72.728 0.400 . 1 . . . . A 33 THR CB . 34095 1 227 . 1 1 33 33 THR N N 15 116.291 0.400 . 1 . . . . A 33 THR N . 34095 1 228 . 1 1 34 34 ILE H H 1 8.380 0.020 . 1 . . . . A 34 ILE H . 34095 1 229 . 1 1 34 34 ILE HA H 1 3.182 0.020 . 1 . . . . A 34 ILE HA . 34095 1 230 . 1 1 34 34 ILE HB H 1 0.817 0.020 . 1 . . . . A 34 ILE HB . 34095 1 231 . 1 1 34 34 ILE HG12 H 1 2.849 0.020 . 2 . . . . A 34 ILE HG12 . 34095 1 232 . 1 1 34 34 ILE HG13 H 1 0.492 0.020 . 2 . . . . A 34 ILE HG13 . 34095 1 233 . 1 1 34 34 ILE HG21 H 1 -0.115 0.020 . 1 . . . . A 34 ILE HG21 . 34095 1 234 . 1 1 34 34 ILE HG22 H 1 -0.115 0.020 . 1 . . . . A 34 ILE HG22 . 34095 1 235 . 1 1 34 34 ILE HG23 H 1 -0.115 0.020 . 1 . . . . A 34 ILE HG23 . 34095 1 236 . 1 1 34 34 ILE HD11 H 1 -0.260 0.020 . 1 . . . . A 34 ILE HD11 . 34095 1 237 . 1 1 34 34 ILE HD12 H 1 -0.260 0.020 . 1 . . . . A 34 ILE HD12 . 34095 1 238 . 1 1 34 34 ILE HD13 H 1 -0.260 0.020 . 1 . . . . A 34 ILE HD13 . 34095 1 239 . 1 1 34 34 ILE CA C 13 62.860 0.400 . 1 . . . . A 34 ILE CA . 34095 1 240 . 1 1 34 34 ILE CB C 13 38.043 0.400 . 1 . . . . A 34 ILE CB . 34095 1 241 . 1 1 34 34 ILE N N 15 119.031 0.400 . 1 . . . . A 34 ILE N . 34095 1 242 . 1 1 35 35 TYR H H 1 6.999 0.020 . 1 . . . . A 35 TYR H . 34095 1 243 . 1 1 35 35 TYR HA H 1 4.224 0.020 . 1 . . . . A 35 TYR HA . 34095 1 244 . 1 1 35 35 TYR HB2 H 1 3.161 0.020 . 2 . . . . A 35 TYR HB2 . 34095 1 245 . 1 1 35 35 TYR HB3 H 1 2.804 0.020 . 2 . . . . A 35 TYR HB3 . 34095 1 246 . 1 1 35 35 TYR HD1 H 1 7.149 0.020 . 1 . . . . A 35 TYR HD1 . 34095 1 247 . 1 1 35 35 TYR HD2 H 1 7.149 0.020 . 1 . . . . A 35 TYR HD2 . 34095 1 248 . 1 1 35 35 TYR HE1 H 1 6.874 0.020 . 1 . . . . A 35 TYR HE1 . 34095 1 249 . 1 1 35 35 TYR HE2 H 1 6.874 0.020 . 1 . . . . A 35 TYR HE2 . 34095 1 250 . 1 1 35 35 TYR CA C 13 59.739 0.400 . 1 . . . . A 35 TYR CA . 34095 1 251 . 1 1 35 35 TYR CB C 13 37.443 0.400 . 1 . . . . A 35 TYR CB . 34095 1 252 . 1 1 35 35 TYR N N 15 117.284 0.400 . 1 . . . . A 35 TYR N . 34095 1 253 . 1 1 36 36 GLN H H 1 7.320 0.020 . 1 . . . . A 36 GLN H . 34095 1 254 . 1 1 36 36 GLN HA H 1 4.171 0.020 . 1 . . . . A 36 GLN HA . 34095 1 255 . 1 1 36 36 GLN HB2 H 1 2.363 0.020 . 2 . . . . A 36 GLN HB2 . 34095 1 256 . 1 1 36 36 GLN HB3 H 1 2.363 0.020 . 2 . . . . A 36 GLN HB3 . 34095 1 257 . 1 1 36 36 GLN HG2 H 1 2.477 0.020 . 2 . . . . A 36 GLN HG2 . 34095 1 258 . 1 1 36 36 GLN HG3 H 1 2.189 0.020 . 2 . . . . A 36 GLN HG3 . 34095 1 259 . 1 1 36 36 GLN CA C 13 57.915 0.400 . 1 . . . . A 36 GLN CA . 34095 1 260 . 1 1 36 36 GLN CB C 13 31.508 0.400 . 1 . . . . A 36 GLN CB . 34095 1 261 . 1 1 36 36 GLN N N 15 114.487 0.400 . 1 . . . . A 36 GLN N . 34095 1 262 . 1 1 37 37 ILE H H 1 7.111 0.020 . 1 . . . . A 37 ILE H . 34095 1 263 . 1 1 37 37 ILE HA H 1 4.149 0.020 . 1 . . . . A 37 ILE HA . 34095 1 264 . 1 1 37 37 ILE HB H 1 1.564 0.020 . 1 . . . . A 37 ILE HB . 34095 1 265 . 1 1 37 37 ILE HG12 H 1 0.970 0.020 . 2 . . . . A 37 ILE HG12 . 34095 1 266 . 1 1 37 37 ILE HG13 H 1 0.852 0.020 . 2 . . . . A 37 ILE HG13 . 34095 1 267 . 1 1 37 37 ILE HG21 H 1 0.545 0.020 . 1 . . . . A 37 ILE HG21 . 34095 1 268 . 1 1 37 37 ILE HG22 H 1 0.545 0.020 . 1 . . . . A 37 ILE HG22 . 34095 1 269 . 1 1 37 37 ILE HG23 H 1 0.545 0.020 . 1 . . . . A 37 ILE HG23 . 34095 1 270 . 1 1 37 37 ILE HD11 H 1 0.421 0.020 . 1 . . . . A 37 ILE HD11 . 34095 1 271 . 1 1 37 37 ILE HD12 H 1 0.421 0.020 . 1 . . . . A 37 ILE HD12 . 34095 1 272 . 1 1 37 37 ILE HD13 H 1 0.421 0.020 . 1 . . . . A 37 ILE HD13 . 34095 1 273 . 1 1 37 37 ILE CA C 13 60.188 0.400 . 1 . . . . A 37 ILE CA . 34095 1 274 . 1 1 37 37 ILE CB C 13 39.234 0.400 . 1 . . . . A 37 ILE CB . 34095 1 275 . 1 1 37 37 ILE N N 15 107.441 0.400 . 1 . . . . A 37 ILE N . 34095 1 276 . 1 1 38 38 GLU H H 1 7.176 0.020 . 1 . . . . A 38 GLU H . 34095 1 277 . 1 1 38 38 GLU HA H 1 3.891 0.020 . 1 . . . . A 38 GLU HA . 34095 1 278 . 1 1 38 38 GLU HB2 H 1 2.098 0.020 . 2 . . . . A 38 GLU HB2 . 34095 1 279 . 1 1 38 38 GLU HB3 H 1 1.919 0.020 . 2 . . . . A 38 GLU HB3 . 34095 1 280 . 1 1 38 38 GLU HG2 H 1 2.349 0.020 . 2 . . . . A 38 GLU HG2 . 34095 1 281 . 1 1 38 38 GLU HG3 H 1 2.349 0.020 . 2 . . . . A 38 GLU HG3 . 34095 1 282 . 1 1 38 38 GLU CA C 13 58.794 0.400 . 1 . . . . A 38 GLU CA . 34095 1 283 . 1 1 38 38 GLU CB C 13 29.402 0.400 . 1 . . . . A 38 GLU CB . 34095 1 284 . 1 1 38 38 GLU N N 15 120.002 0.400 . 1 . . . . A 38 GLU N . 34095 1 285 . 1 1 39 39 HIS H H 1 8.406 0.020 . 1 . . . . A 39 HIS H . 34095 1 286 . 1 1 39 39 HIS HA H 1 4.814 0.020 . 1 . . . . A 39 HIS HA . 34095 1 287 . 1 1 39 39 HIS HB2 H 1 3.189 0.020 . 2 . . . . A 39 HIS HB2 . 34095 1 288 . 1 1 39 39 HIS HB3 H 1 3.189 0.020 . 2 . . . . A 39 HIS HB3 . 34095 1 289 . 1 1 39 39 HIS HD2 H 1 7.114 0.020 . 1 . . . . A 39 HIS HD2 . 34095 1 290 . 1 1 39 39 HIS HE1 H 1 7.429 0.020 . 1 . . . . A 39 HIS HE1 . 34095 1 291 . 1 1 39 39 HIS CA C 13 55.825 0.400 . 1 . . . . A 39 HIS CA . 34095 1 292 . 1 1 39 39 HIS CB C 13 30.234 0.400 . 1 . . . . A 39 HIS CB . 34095 1 293 . 1 1 39 39 HIS N N 15 115.724 0.400 . 1 . . . . A 39 HIS N . 34095 1 294 . 1 1 40 40 TYR H H 1 7.879 0.020 . 1 . . . . A 40 TYR H . 34095 1 295 . 1 1 40 40 TYR HA H 1 4.662 0.020 . 1 . . . . A 40 TYR HA . 34095 1 296 . 1 1 40 40 TYR HB2 H 1 3.603 0.020 . 2 . . . . A 40 TYR HB2 . 34095 1 297 . 1 1 40 40 TYR HB3 H 1 2.999 0.020 . 2 . . . . A 40 TYR HB3 . 34095 1 298 . 1 1 40 40 TYR HD1 H 1 6.646 0.020 . 1 . . . . A 40 TYR HD1 . 34095 1 299 . 1 1 40 40 TYR HD2 H 1 6.646 0.020 . 1 . . . . A 40 TYR HD2 . 34095 1 300 . 1 1 40 40 TYR HE1 H 1 6.787 0.020 . 1 . . . . A 40 TYR HE1 . 34095 1 301 . 1 1 40 40 TYR HE2 H 1 6.787 0.020 . 1 . . . . A 40 TYR HE2 . 34095 1 302 . 1 1 40 40 TYR CA C 13 57.750 0.400 . 1 . . . . A 40 TYR CA . 34095 1 303 . 1 1 40 40 TYR CB C 13 37.860 0.400 . 1 . . . . A 40 TYR CB . 34095 1 304 . 1 1 40 40 TYR N N 15 124.363 0.400 . 1 . . . . A 40 TYR N . 34095 1 305 . 1 1 41 41 SER H H 1 9.536 0.020 . 1 . . . . A 41 SER H . 34095 1 306 . 1 1 41 41 SER HA H 1 4.988 0.020 . 1 . . . . A 41 SER HA . 34095 1 307 . 1 1 41 41 SER HB2 H 1 4.328 0.020 . 2 . . . . A 41 SER HB2 . 34095 1 308 . 1 1 41 41 SER HB3 H 1 4.064 0.020 . 2 . . . . A 41 SER HB3 . 34095 1 309 . 1 1 41 41 SER CA C 13 56.003 0.400 . 1 . . . . A 41 SER CA . 34095 1 310 . 1 1 41 41 SER CB C 13 67.100 0.400 . 1 . . . . A 41 SER CB . 34095 1 311 . 1 1 41 41 SER N N 15 117.050 0.400 . 1 . . . . A 41 SER N . 34095 1 312 . 1 1 42 42 MET H H 1 8.328 0.020 . 1 . . . . A 42 MET H . 34095 1 313 . 1 1 42 42 MET HA H 1 3.921 0.020 . 1 . . . . A 42 MET HA . 34095 1 314 . 1 1 42 42 MET HB2 H 1 1.404 0.020 . 2 . . . . A 42 MET HB2 . 34095 1 315 . 1 1 42 42 MET HB3 H 1 1.404 0.020 . 2 . . . . A 42 MET HB3 . 34095 1 316 . 1 1 42 42 MET HG2 H 1 1.678 0.020 . 2 . . . . A 42 MET HG2 . 34095 1 317 . 1 1 42 42 MET HG3 H 1 1.678 0.020 . 2 . . . . A 42 MET HG3 . 34095 1 318 . 1 1 42 42 MET CA C 13 58.350 0.400 . 1 . . . . A 42 MET CA . 34095 1 319 . 1 1 42 42 MET CB C 13 30.910 0.400 . 1 . . . . A 42 MET CB . 34095 1 320 . 1 1 42 42 MET N N 15 119.123 0.400 . 1 . . . . A 42 MET N . 34095 1 321 . 1 1 43 43 ASP H H 1 7.979 0.020 . 1 . . . . A 43 ASP H . 34095 1 322 . 1 1 43 43 ASP HA H 1 4.321 0.020 . 1 . . . . A 43 ASP HA . 34095 1 323 . 1 1 43 43 ASP HB2 H 1 2.561 0.020 . 2 . . . . A 43 ASP HB2 . 34095 1 324 . 1 1 43 43 ASP HB3 H 1 2.409 0.020 . 2 . . . . A 43 ASP HB3 . 34095 1 325 . 1 1 43 43 ASP CA C 13 57.221 0.400 . 1 . . . . A 43 ASP CA . 34095 1 326 . 1 1 43 43 ASP CB C 13 40.237 0.400 . 1 . . . . A 43 ASP CB . 34095 1 327 . 1 1 43 43 ASP N N 15 119.073 0.400 . 1 . . . . A 43 ASP N . 34095 1 328 . 1 1 44 44 ASP H H 1 7.583 0.020 . 1 . . . . A 44 ASP H . 34095 1 329 . 1 1 44 44 ASP HA H 1 4.188 0.020 . 1 . . . . A 44 ASP HA . 34095 1 330 . 1 1 44 44 ASP HB2 H 1 2.594 0.020 . 2 . . . . A 44 ASP HB2 . 34095 1 331 . 1 1 44 44 ASP HB3 H 1 1.701 0.020 . 2 . . . . A 44 ASP HB3 . 34095 1 332 . 1 1 44 44 ASP CA C 13 57.489 0.400 . 1 . . . . A 44 ASP CA . 34095 1 333 . 1 1 44 44 ASP CB C 13 40.480 0.400 . 1 . . . . A 44 ASP CB . 34095 1 334 . 1 1 44 44 ASP N N 15 121.170 0.400 . 1 . . . . A 44 ASP N . 34095 1 335 . 1 1 45 45 LEU H H 1 7.638 0.020 . 1 . . . . A 45 LEU H . 34095 1 336 . 1 1 45 45 LEU HA H 1 4.071 0.020 . 1 . . . . A 45 LEU HA . 34095 1 337 . 1 1 45 45 LEU HB2 H 1 2.192 0.020 . 2 . . . . A 45 LEU HB2 . 34095 1 338 . 1 1 45 45 LEU HB3 H 1 2.192 0.020 . 2 . . . . A 45 LEU HB3 . 34095 1 339 . 1 1 45 45 LEU HD11 H 1 1.237 0.020 . 2 . . . . A 45 LEU HD11 . 34095 1 340 . 1 1 45 45 LEU HD12 H 1 1.237 0.020 . 2 . . . . A 45 LEU HD12 . 34095 1 341 . 1 1 45 45 LEU HD13 H 1 1.237 0.020 . 2 . . . . A 45 LEU HD13 . 34095 1 342 . 1 1 45 45 LEU HD21 H 1 1.237 0.020 . 2 . . . . A 45 LEU HD21 . 34095 1 343 . 1 1 45 45 LEU HD22 H 1 1.237 0.020 . 2 . . . . A 45 LEU HD22 . 34095 1 344 . 1 1 45 45 LEU HD23 H 1 1.237 0.020 . 2 . . . . A 45 LEU HD23 . 34095 1 345 . 1 1 45 45 LEU CA C 13 57.564 0.400 . 1 . . . . A 45 LEU CA . 34095 1 346 . 1 1 45 45 LEU CB C 13 41.270 0.400 . 1 . . . . A 45 LEU CB . 34095 1 347 . 1 1 45 45 LEU N N 15 118.318 0.400 . 1 . . . . A 45 LEU N . 34095 1 348 . 1 1 46 46 ALA H H 1 8.123 0.020 . 1 . . . . A 46 ALA H . 34095 1 349 . 1 1 46 46 ALA HA H 1 3.941 0.020 . 1 . . . . A 46 ALA HA . 34095 1 350 . 1 1 46 46 ALA HB1 H 1 1.480 0.020 . 1 . . . . A 46 ALA HB1 . 34095 1 351 . 1 1 46 46 ALA HB2 H 1 1.480 0.020 . 1 . . . . A 46 ALA HB2 . 34095 1 352 . 1 1 46 46 ALA HB3 H 1 1.480 0.020 . 1 . . . . A 46 ALA HB3 . 34095 1 353 . 1 1 46 46 ALA CA C 13 55.403 0.400 . 1 . . . . A 46 ALA CA . 34095 1 354 . 1 1 46 46 ALA CB C 13 17.831 0.400 . 1 . . . . A 46 ALA CB . 34095 1 355 . 1 1 46 46 ALA N N 15 121.611 0.400 . 1 . . . . A 46 ALA N . 34095 1 356 . 1 1 47 47 SER H H 1 8.084 0.020 . 1 . . . . A 47 SER H . 34095 1 357 . 1 1 47 47 SER HA H 1 4.216 0.020 . 1 . . . . A 47 SER HA . 34095 1 358 . 1 1 47 47 SER HB2 H 1 3.974 0.020 . 2 . . . . A 47 SER HB2 . 34095 1 359 . 1 1 47 47 SER HB3 H 1 3.974 0.020 . 2 . . . . A 47 SER HB3 . 34095 1 360 . 1 1 47 47 SER CA C 13 61.325 0.400 . 1 . . . . A 47 SER CA . 34095 1 361 . 1 1 47 47 SER CB C 13 62.814 0.400 . 1 . . . . A 47 SER CB . 34095 1 362 . 1 1 47 47 SER N N 15 116.468 0.400 . 1 . . . . A 47 SER N . 34095 1 363 . 1 1 48 48 LEU H H 1 7.120 0.020 . 1 . . . . A 48 LEU H . 34095 1 364 . 1 1 48 48 LEU HA H 1 4.225 0.020 . 1 . . . . A 48 LEU HA . 34095 1 365 . 1 1 48 48 LEU HB2 H 1 1.720 0.020 . 2 . . . . A 48 LEU HB2 . 34095 1 366 . 1 1 48 48 LEU HB3 H 1 1.720 0.020 . 2 . . . . A 48 LEU HB3 . 34095 1 367 . 1 1 48 48 LEU HG H 1 1.383 0.020 . 1 . . . . A 48 LEU HG . 34095 1 368 . 1 1 48 48 LEU HD11 H 1 0.672 0.020 . 2 . . . . A 48 LEU HD11 . 34095 1 369 . 1 1 48 48 LEU HD12 H 1 0.672 0.020 . 2 . . . . A 48 LEU HD12 . 34095 1 370 . 1 1 48 48 LEU HD13 H 1 0.672 0.020 . 2 . . . . A 48 LEU HD13 . 34095 1 371 . 1 1 48 48 LEU HD21 H 1 0.567 0.020 . 2 . . . . A 48 LEU HD21 . 34095 1 372 . 1 1 48 48 LEU HD22 H 1 0.567 0.020 . 2 . . . . A 48 LEU HD22 . 34095 1 373 . 1 1 48 48 LEU HD23 H 1 0.567 0.020 . 2 . . . . A 48 LEU HD23 . 34095 1 374 . 1 1 48 48 LEU CA C 13 54.966 0.400 . 1 . . . . A 48 LEU CA . 34095 1 375 . 1 1 48 48 LEU CB C 13 43.119 0.400 . 1 . . . . A 48 LEU CB . 34095 1 376 . 1 1 48 48 LEU N N 15 120.360 0.400 . 1 . . . . A 48 LEU N . 34095 1 377 . 1 1 49 49 LYS H H 1 7.807 0.020 . 1 . . . . A 49 LYS H . 34095 1 378 . 1 1 49 49 LYS HA H 1 3.668 0.020 . 1 . . . . A 49 LYS HA . 34095 1 379 . 1 1 49 49 LYS HB2 H 1 2.240 0.020 . 2 . . . . A 49 LYS HB2 . 34095 1 380 . 1 1 49 49 LYS HB3 H 1 2.240 0.020 . 2 . . . . A 49 LYS HB3 . 34095 1 381 . 1 1 49 49 LYS HG2 H 1 1.317 0.020 . 2 . . . . A 49 LYS HG2 . 34095 1 382 . 1 1 49 49 LYS HG3 H 1 1.317 0.020 . 2 . . . . A 49 LYS HG3 . 34095 1 383 . 1 1 49 49 LYS HD2 H 1 1.889 0.020 . 2 . . . . A 49 LYS HD2 . 34095 1 384 . 1 1 49 49 LYS HD3 H 1 1.889 0.020 . 2 . . . . A 49 LYS HD3 . 34095 1 385 . 1 1 49 49 LYS N N 15 111.529 0.400 . 1 . . . . A 49 LYS N . 34095 1 386 . 1 1 50 50 ILE H H 1 6.885 0.020 . 1 . . . . A 50 ILE H . 34095 1 387 . 1 1 50 50 ILE HA H 1 3.452 0.020 . 1 . . . . A 50 ILE HA . 34095 1 388 . 1 1 50 50 ILE HB H 1 1.493 0.020 . 1 . . . . A 50 ILE HB . 34095 1 389 . 1 1 50 50 ILE HG12 H 1 1.218 0.020 . 2 . . . . A 50 ILE HG12 . 34095 1 390 . 1 1 50 50 ILE HG13 H 1 1.218 0.020 . 2 . . . . A 50 ILE HG13 . 34095 1 391 . 1 1 50 50 ILE HG21 H 1 0.957 0.020 . 1 . . . . A 50 ILE HG21 . 34095 1 392 . 1 1 50 50 ILE HG22 H 1 0.957 0.020 . 1 . . . . A 50 ILE HG22 . 34095 1 393 . 1 1 50 50 ILE HG23 H 1 0.957 0.020 . 1 . . . . A 50 ILE HG23 . 34095 1 394 . 1 1 50 50 ILE HD11 H 1 0.732 0.020 . 1 . . . . A 50 ILE HD11 . 34095 1 395 . 1 1 50 50 ILE HD12 H 1 0.732 0.020 . 1 . . . . A 50 ILE HD12 . 34095 1 396 . 1 1 50 50 ILE HD13 H 1 0.732 0.020 . 1 . . . . A 50 ILE HD13 . 34095 1 397 . 1 1 50 50 ILE N N 15 117.300 0.400 . 1 . . . . A 50 ILE N . 34095 1 398 . 1 1 51 51 PRO HA H 1 4.777 0.020 . 1 . . . . A 51 PRO HA . 34095 1 399 . 1 1 51 51 PRO HD2 H 1 3.561 0.020 . 2 . . . . A 51 PRO HD2 . 34095 1 400 . 1 1 51 51 PRO HD3 H 1 3.561 0.020 . 2 . . . . A 51 PRO HD3 . 34095 1 401 . 1 1 51 51 PRO CA C 13 63.859 0.400 . 1 . . . . A 51 PRO CA . 34095 1 402 . 1 1 51 51 PRO CB C 13 32.689 0.400 . 1 . . . . A 51 PRO CB . 34095 1 403 . 1 1 52 52 GLU H H 1 9.051 0.020 . 1 . . . . A 52 GLU H . 34095 1 404 . 1 1 52 52 GLU HA H 1 4.336 0.020 . 1 . . . . A 52 GLU HA . 34095 1 405 . 1 1 52 52 GLU HB2 H 1 2.020 0.020 . 2 . . . . A 52 GLU HB2 . 34095 1 406 . 1 1 52 52 GLU HB3 H 1 2.020 0.020 . 2 . . . . A 52 GLU HB3 . 34095 1 407 . 1 1 52 52 GLU HG2 H 1 2.539 0.020 . 2 . . . . A 52 GLU HG2 . 34095 1 408 . 1 1 52 52 GLU HG3 H 1 2.265 0.020 . 2 . . . . A 52 GLU HG3 . 34095 1 409 . 1 1 52 52 GLU N N 15 124.926 0.400 . 1 . . . . A 52 GLU N . 34095 1 410 . 1 1 53 53 GLN H H 1 9.228 0.020 . 1 . . . . A 53 GLN H . 34095 1 411 . 1 1 53 53 GLN HA H 1 4.109 0.020 . 1 . . . . A 53 GLN HA . 34095 1 412 . 1 1 53 53 GLN HB2 H 1 1.836 0.020 . 2 . . . . A 53 GLN HB2 . 34095 1 413 . 1 1 53 53 GLN HB3 H 1 1.621 0.020 . 2 . . . . A 53 GLN HB3 . 34095 1 414 . 1 1 53 53 GLN HG2 H 1 1.985 0.020 . 2 . . . . A 53 GLN HG2 . 34095 1 415 . 1 1 53 53 GLN HG3 H 1 1.985 0.020 . 2 . . . . A 53 GLN HG3 . 34095 1 416 . 1 1 53 53 GLN CA C 13 58.326 0.400 . 1 . . . . A 53 GLN CA . 34095 1 417 . 1 1 53 53 GLN CB C 13 27.418 0.400 . 1 . . . . A 53 GLN CB . 34095 1 418 . 1 1 53 53 GLN N N 15 116.404 0.400 . 1 . . . . A 53 GLN N . 34095 1 419 . 1 1 54 54 PHE H H 1 7.536 0.020 . 1 . . . . A 54 PHE H . 34095 1 420 . 1 1 54 54 PHE HA H 1 4.837 0.020 . 1 . . . . A 54 PHE HA . 34095 1 421 . 1 1 54 54 PHE HB2 H 1 3.394 0.020 . 2 . . . . A 54 PHE HB2 . 34095 1 422 . 1 1 54 54 PHE HB3 H 1 2.542 0.020 . 2 . . . . A 54 PHE HB3 . 34095 1 423 . 1 1 54 54 PHE HD1 H 1 7.083 0.020 . 1 . . . . A 54 PHE HD1 . 34095 1 424 . 1 1 54 54 PHE HD2 H 1 7.083 0.020 . 1 . . . . A 54 PHE HD2 . 34095 1 425 . 1 1 54 54 PHE HE1 H 1 7.370 0.020 . 1 . . . . A 54 PHE HE1 . 34095 1 426 . 1 1 54 54 PHE HE2 H 1 7.370 0.020 . 1 . . . . A 54 PHE HE2 . 34095 1 427 . 1 1 54 54 PHE HZ H 1 7.304 0.020 . 1 . . . . A 54 PHE HZ . 34095 1 428 . 1 1 54 54 PHE CA C 13 58.014 0.400 . 1 . . . . A 54 PHE CA . 34095 1 429 . 1 1 54 54 PHE CB C 13 41.301 0.400 . 1 . . . . A 54 PHE CB . 34095 1 430 . 1 1 54 54 PHE N N 15 116.653 0.400 . 1 . . . . A 54 PHE N . 34095 1 431 . 1 1 55 55 ARG H H 1 7.686 0.020 . 1 . . . . A 55 ARG H . 34095 1 432 . 1 1 55 55 ARG HA H 1 3.760 0.020 . 1 . . . . A 55 ARG HA . 34095 1 433 . 1 1 55 55 ARG HB2 H 1 1.863 0.020 . 2 . . . . A 55 ARG HB2 . 34095 1 434 . 1 1 55 55 ARG HB3 H 1 1.863 0.020 . 2 . . . . A 55 ARG HB3 . 34095 1 435 . 1 1 55 55 ARG HG2 H 1 1.316 0.020 . 2 . . . . A 55 ARG HG2 . 34095 1 436 . 1 1 55 55 ARG HG3 H 1 1.316 0.020 . 2 . . . . A 55 ARG HG3 . 34095 1 437 . 1 1 55 55 ARG HD2 H 1 3.127 0.020 . 2 . . . . A 55 ARG HD2 . 34095 1 438 . 1 1 55 55 ARG HD3 H 1 3.127 0.020 . 2 . . . . A 55 ARG HD3 . 34095 1 439 . 1 1 55 55 ARG CA C 13 61.667 0.400 . 1 . . . . A 55 ARG CA . 34095 1 440 . 1 1 55 55 ARG CB C 13 30.680 0.400 . 1 . . . . A 55 ARG CB . 34095 1 441 . 1 1 55 55 ARG N N 15 118.613 0.400 . 1 . . . . A 55 ARG N . 34095 1 442 . 1 1 56 56 HIS H H 1 8.492 0.020 . 1 . . . . A 56 HIS H . 34095 1 443 . 1 1 56 56 HIS HA H 1 4.415 0.020 . 1 . . . . A 56 HIS HA . 34095 1 444 . 1 1 56 56 HIS HB2 H 1 3.149 0.020 . 2 . . . . A 56 HIS HB2 . 34095 1 445 . 1 1 56 56 HIS HB3 H 1 3.149 0.020 . 2 . . . . A 56 HIS HB3 . 34095 1 446 . 1 1 56 56 HIS HD2 H 1 7.104 0.020 . 1 . . . . A 56 HIS HD2 . 34095 1 447 . 1 1 56 56 HIS CA C 13 60.882 0.400 . 1 . . . . A 56 HIS CA . 34095 1 448 . 1 1 56 56 HIS CB C 13 30.286 0.400 . 1 . . . . A 56 HIS CB . 34095 1 449 . 1 1 56 56 HIS N N 15 116.902 0.400 . 1 . . . . A 56 HIS N . 34095 1 450 . 1 1 57 57 ALA H H 1 7.982 0.020 . 1 . . . . A 57 ALA H . 34095 1 451 . 1 1 57 57 ALA HA H 1 4.106 0.020 . 1 . . . . A 57 ALA HA . 34095 1 452 . 1 1 57 57 ALA HB1 H 1 1.493 0.020 . 1 . . . . A 57 ALA HB1 . 34095 1 453 . 1 1 57 57 ALA HB2 H 1 1.493 0.020 . 1 . . . . A 57 ALA HB2 . 34095 1 454 . 1 1 57 57 ALA HB3 H 1 1.493 0.020 . 1 . . . . A 57 ALA HB3 . 34095 1 455 . 1 1 57 57 ALA CA C 13 55.073 0.400 . 1 . . . . A 57 ALA CA . 34095 1 456 . 1 1 57 57 ALA CB C 13 18.228 0.400 . 1 . . . . A 57 ALA CB . 34095 1 457 . 1 1 57 57 ALA N N 15 121.204 0.400 . 1 . . . . A 57 ALA N . 34095 1 458 . 1 1 58 58 ILE H H 1 7.969 0.020 . 1 . . . . A 58 ILE H . 34095 1 459 . 1 1 58 58 ILE HA H 1 3.494 0.020 . 1 . . . . A 58 ILE HA . 34095 1 460 . 1 1 58 58 ILE HB H 1 1.834 0.020 . 1 . . . . A 58 ILE HB . 34095 1 461 . 1 1 58 58 ILE HG12 H 1 0.720 0.020 . 2 . . . . A 58 ILE HG12 . 34095 1 462 . 1 1 58 58 ILE HG13 H 1 0.391 0.020 . 2 . . . . A 58 ILE HG13 . 34095 1 463 . 1 1 58 58 ILE HG21 H 1 0.990 0.020 . 1 . . . . A 58 ILE HG21 . 34095 1 464 . 1 1 58 58 ILE HG22 H 1 0.990 0.020 . 1 . . . . A 58 ILE HG22 . 34095 1 465 . 1 1 58 58 ILE HG23 H 1 0.990 0.020 . 1 . . . . A 58 ILE HG23 . 34095 1 466 . 1 1 58 58 ILE HD11 H 1 1.235 0.020 . 1 . . . . A 58 ILE HD11 . 34095 1 467 . 1 1 58 58 ILE HD12 H 1 1.235 0.020 . 1 . . . . A 58 ILE HD12 . 34095 1 468 . 1 1 58 58 ILE HD13 H 1 1.235 0.020 . 1 . . . . A 58 ILE HD13 . 34095 1 469 . 1 1 58 58 ILE CA C 13 65.714 0.400 . 1 . . . . A 58 ILE CA . 34095 1 470 . 1 1 58 58 ILE CB C 13 38.659 0.400 . 1 . . . . A 58 ILE CB . 34095 1 471 . 1 1 58 58 ILE N N 15 118.169 0.400 . 1 . . . . A 58 ILE N . 34095 1 472 . 1 1 59 59 TRP H H 1 8.494 0.020 . 1 . . . . A 59 TRP H . 34095 1 473 . 1 1 59 59 TRP HA H 1 4.349 0.020 . 1 . . . . A 59 TRP HA . 34095 1 474 . 1 1 59 59 TRP HB2 H 1 3.423 0.020 . 2 . . . . A 59 TRP HB2 . 34095 1 475 . 1 1 59 59 TRP HB3 H 1 3.255 0.020 . 2 . . . . A 59 TRP HB3 . 34095 1 476 . 1 1 59 59 TRP HD1 H 1 7.154 0.020 . 1 . . . . A 59 TRP HD1 . 34095 1 477 . 1 1 59 59 TRP HE1 H 1 10.238 0.020 . 1 . . . . A 59 TRP HE1 . 34095 1 478 . 1 1 59 59 TRP HE3 H 1 7.438 0.020 . 1 . . . . A 59 TRP HE3 . 34095 1 479 . 1 1 59 59 TRP HZ2 H 1 7.519 0.020 . 1 . . . . A 59 TRP HZ2 . 34095 1 480 . 1 1 59 59 TRP HZ3 H 1 7.261 0.020 . 1 . . . . A 59 TRP HZ3 . 34095 1 481 . 1 1 59 59 TRP HH2 H 1 7.514 0.020 . 1 . . . . A 59 TRP HH2 . 34095 1 482 . 1 1 59 59 TRP CA C 13 61.314 0.400 . 1 . . . . A 59 TRP CA . 34095 1 483 . 1 1 59 59 TRP CB C 13 29.720 0.400 . 1 . . . . A 59 TRP CB . 34095 1 484 . 1 1 59 59 TRP N N 15 120.818 0.400 . 1 . . . . A 59 TRP N . 34095 1 485 . 1 1 59 59 TRP NE1 N 15 129.340 0.400 . 1 . . . . A 59 TRP NE1 . 34095 1 486 . 1 1 60 60 LYS H H 1 8.637 0.020 . 1 . . . . A 60 LYS H . 34095 1 487 . 1 1 60 60 LYS HA H 1 3.541 0.020 . 1 . . . . A 60 LYS HA . 34095 1 488 . 1 1 60 60 LYS HB2 H 1 1.812 0.020 . 2 . . . . A 60 LYS HB2 . 34095 1 489 . 1 1 60 60 LYS HB3 H 1 1.728 0.020 . 2 . . . . A 60 LYS HB3 . 34095 1 490 . 1 1 60 60 LYS HG2 H 1 1.397 0.020 . 2 . . . . A 60 LYS HG2 . 34095 1 491 . 1 1 60 60 LYS HG3 H 1 1.397 0.020 . 2 . . . . A 60 LYS HG3 . 34095 1 492 . 1 1 60 60 LYS CA C 13 58.771 0.400 . 1 . . . . A 60 LYS CA . 34095 1 493 . 1 1 60 60 LYS CB C 13 31.777 0.400 . 1 . . . . A 60 LYS CB . 34095 1 494 . 1 1 60 60 LYS N N 15 117.082 0.400 . 1 . . . . A 60 LYS N . 34095 1 495 . 1 1 61 61 GLY H H 1 7.890 0.020 . 1 . . . . A 61 GLY H . 34095 1 496 . 1 1 61 61 GLY HA2 H 1 3.733 0.020 . 2 . . . . A 61 GLY HA2 . 34095 1 497 . 1 1 61 61 GLY HA3 H 1 4.022 0.020 . 2 . . . . A 61 GLY HA3 . 34095 1 498 . 1 1 61 61 GLY CA C 13 47.552 0.400 . 1 . . . . A 61 GLY CA . 34095 1 499 . 1 1 61 61 GLY N N 15 106.174 0.400 . 1 . . . . A 61 GLY N . 34095 1 500 . 1 1 62 62 ILE H H 1 8.678 0.020 . 1 . . . . A 62 ILE H . 34095 1 501 . 1 1 62 62 ILE HA H 1 3.571 0.020 . 1 . . . . A 62 ILE HA . 34095 1 502 . 1 1 62 62 ILE HB H 1 2.094 0.020 . 1 . . . . A 62 ILE HB . 34095 1 503 . 1 1 62 62 ILE HG12 H 1 0.771 0.020 . 2 . . . . A 62 ILE HG12 . 34095 1 504 . 1 1 62 62 ILE HG13 H 1 0.771 0.020 . 2 . . . . A 62 ILE HG13 . 34095 1 505 . 1 1 62 62 ILE HG21 H 1 0.987 0.020 . 1 . . . . A 62 ILE HG21 . 34095 1 506 . 1 1 62 62 ILE HG22 H 1 0.987 0.020 . 1 . . . . A 62 ILE HG22 . 34095 1 507 . 1 1 62 62 ILE HG23 H 1 0.987 0.020 . 1 . . . . A 62 ILE HG23 . 34095 1 508 . 1 1 62 62 ILE CA C 13 66.395 0.400 . 1 . . . . A 62 ILE CA . 34095 1 509 . 1 1 62 62 ILE CB C 13 37.992 0.400 . 1 . . . . A 62 ILE CB . 34095 1 510 . 1 1 62 62 ILE N N 15 125.431 0.400 . 1 . . . . A 62 ILE N . 34095 1 511 . 1 1 63 63 LEU H H 1 8.161 0.020 . 1 . . . . A 63 LEU H . 34095 1 512 . 1 1 63 63 LEU HA H 1 3.719 0.020 . 1 . . . . A 63 LEU HA . 34095 1 513 . 1 1 63 63 LEU HB2 H 1 1.288 0.020 . 2 . . . . A 63 LEU HB2 . 34095 1 514 . 1 1 63 63 LEU HB3 H 1 1.288 0.020 . 2 . . . . A 63 LEU HB3 . 34095 1 515 . 1 1 63 63 LEU HG H 1 0.998 0.020 . 1 . . . . A 63 LEU HG . 34095 1 516 . 1 1 63 63 LEU HD11 H 1 0.522 0.020 . 2 . . . . A 63 LEU HD11 . 34095 1 517 . 1 1 63 63 LEU HD12 H 1 0.522 0.020 . 2 . . . . A 63 LEU HD12 . 34095 1 518 . 1 1 63 63 LEU HD13 H 1 0.522 0.020 . 2 . . . . A 63 LEU HD13 . 34095 1 519 . 1 1 63 63 LEU HD21 H 1 0.302 0.020 . 2 . . . . A 63 LEU HD21 . 34095 1 520 . 1 1 63 63 LEU HD22 H 1 0.302 0.020 . 2 . . . . A 63 LEU HD22 . 34095 1 521 . 1 1 63 63 LEU HD23 H 1 0.302 0.020 . 2 . . . . A 63 LEU HD23 . 34095 1 522 . 1 1 63 63 LEU CA C 13 58.299 0.400 . 1 . . . . A 63 LEU CA . 34095 1 523 . 1 1 63 63 LEU CB C 13 41.222 0.400 . 1 . . . . A 63 LEU CB . 34095 1 524 . 1 1 63 63 LEU N N 15 121.737 0.400 . 1 . . . . A 63 LEU N . 34095 1 525 . 1 1 64 64 ASP H H 1 8.417 0.020 . 1 . . . . A 64 ASP H . 34095 1 526 . 1 1 64 64 ASP HA H 1 4.335 0.020 . 1 . . . . A 64 ASP HA . 34095 1 527 . 1 1 64 64 ASP HB2 H 1 2.780 0.020 . 2 . . . . A 64 ASP HB2 . 34095 1 528 . 1 1 64 64 ASP HB3 H 1 2.630 0.020 . 2 . . . . A 64 ASP HB3 . 34095 1 529 . 1 1 64 64 ASP CA C 13 56.910 0.400 . 1 . . . . A 64 ASP CA . 34095 1 530 . 1 1 64 64 ASP CB C 13 40.369 0.400 . 1 . . . . A 64 ASP CB . 34095 1 531 . 1 1 64 64 ASP N N 15 118.909 0.400 . 1 . . . . A 64 ASP N . 34095 1 532 . 1 1 65 65 HIS H H 1 7.899 0.020 . 1 . . . . A 65 HIS H . 34095 1 533 . 1 1 65 65 HIS HA H 1 4.250 0.020 . 1 . . . . A 65 HIS HA . 34095 1 534 . 1 1 65 65 HIS HB2 H 1 3.310 0.020 . 2 . . . . A 65 HIS HB2 . 34095 1 535 . 1 1 65 65 HIS HB3 H 1 3.084 0.020 . 2 . . . . A 65 HIS HB3 . 34095 1 536 . 1 1 65 65 HIS HD2 H 1 6.753 0.020 . 1 . . . . A 65 HIS HD2 . 34095 1 537 . 1 1 65 65 HIS CA C 13 59.801 0.400 . 1 . . . . A 65 HIS CA . 34095 1 538 . 1 1 65 65 HIS CB C 13 30.343 0.400 . 1 . . . . A 65 HIS CB . 34095 1 539 . 1 1 65 65 HIS N N 15 120.742 0.400 . 1 . . . . A 65 HIS N . 34095 1 540 . 1 1 66 66 ARG H H 1 8.217 0.020 . 1 . . . . A 66 ARG H . 34095 1 541 . 1 1 66 66 ARG HA H 1 3.950 0.020 . 1 . . . . A 66 ARG HA . 34095 1 542 . 1 1 66 66 ARG HB2 H 1 1.905 0.020 . 2 . . . . A 66 ARG HB2 . 34095 1 543 . 1 1 66 66 ARG HB3 H 1 1.905 0.020 . 2 . . . . A 66 ARG HB3 . 34095 1 544 . 1 1 66 66 ARG HG2 H 1 1.721 0.020 . 2 . . . . A 66 ARG HG2 . 34095 1 545 . 1 1 66 66 ARG HG3 H 1 1.721 0.020 . 2 . . . . A 66 ARG HG3 . 34095 1 546 . 1 1 66 66 ARG HD2 H 1 3.184 0.020 . 2 . . . . A 66 ARG HD2 . 34095 1 547 . 1 1 66 66 ARG HD3 H 1 3.184 0.020 . 2 . . . . A 66 ARG HD3 . 34095 1 548 . 1 1 66 66 ARG CA C 13 58.235 0.400 . 1 . . . . A 66 ARG CA . 34095 1 549 . 1 1 66 66 ARG CB C 13 30.628 0.400 . 1 . . . . A 66 ARG CB . 34095 1 550 . 1 1 66 66 ARG N N 15 118.211 0.400 . 1 . . . . A 66 ARG N . 34095 1 551 . 1 1 67 67 GLN H H 1 7.737 0.020 . 1 . . . . A 67 GLN H . 34095 1 552 . 1 1 67 67 GLN HA H 1 4.161 0.020 . 1 . . . . A 67 GLN HA . 34095 1 553 . 1 1 67 67 GLN HB2 H 1 2.070 0.020 . 2 . . . . A 67 GLN HB2 . 34095 1 554 . 1 1 67 67 GLN HB3 H 1 2.070 0.020 . 2 . . . . A 67 GLN HB3 . 34095 1 555 . 1 1 67 67 GLN HG2 H 1 2.426 0.020 . 2 . . . . A 67 GLN HG2 . 34095 1 556 . 1 1 67 67 GLN HG3 H 1 2.426 0.020 . 2 . . . . A 67 GLN HG3 . 34095 1 557 . 1 1 67 67 GLN CA C 13 56.578 0.400 . 1 . . . . A 67 GLN CA . 34095 1 558 . 1 1 67 67 GLN CB C 13 28.876 0.400 . 1 . . . . A 67 GLN CB . 34095 1 559 . 1 1 67 67 GLN N N 15 116.742 0.400 . 1 . . . . A 67 GLN N . 34095 1 560 . 1 1 68 68 LEU H H 1 7.668 0.020 . 1 . . . . A 68 LEU H . 34095 1 561 . 1 1 68 68 LEU HA H 1 4.204 0.020 . 1 . . . . A 68 LEU HA . 34095 1 562 . 1 1 68 68 LEU HB2 H 1 1.583 0.020 . 2 . . . . A 68 LEU HB2 . 34095 1 563 . 1 1 68 68 LEU HB3 H 1 1.583 0.020 . 2 . . . . A 68 LEU HB3 . 34095 1 564 . 1 1 68 68 LEU HG H 1 1.409 0.020 . 1 . . . . A 68 LEU HG . 34095 1 565 . 1 1 68 68 LEU HD11 H 1 0.804 0.020 . 2 . . . . A 68 LEU HD11 . 34095 1 566 . 1 1 68 68 LEU HD12 H 1 0.804 0.020 . 2 . . . . A 68 LEU HD12 . 34095 1 567 . 1 1 68 68 LEU HD13 H 1 0.804 0.020 . 2 . . . . A 68 LEU HD13 . 34095 1 568 . 1 1 68 68 LEU HD21 H 1 0.804 0.020 . 2 . . . . A 68 LEU HD21 . 34095 1 569 . 1 1 68 68 LEU HD22 H 1 0.804 0.020 . 2 . . . . A 68 LEU HD22 . 34095 1 570 . 1 1 68 68 LEU HD23 H 1 0.804 0.020 . 2 . . . . A 68 LEU HD23 . 34095 1 571 . 1 1 68 68 LEU CA C 13 55.452 0.400 . 1 . . . . A 68 LEU CA . 34095 1 572 . 1 1 68 68 LEU CB C 13 42.201 0.400 . 1 . . . . A 68 LEU CB . 34095 1 573 . 1 1 68 68 LEU N N 15 120.378 0.400 . 1 . . . . A 68 LEU N . 34095 1 574 . 1 1 69 69 HIS H H 1 7.878 0.020 . 1 . . . . A 69 HIS H . 34095 1 575 . 1 1 69 69 HIS HA H 1 4.691 0.020 . 1 . . . . A 69 HIS HA . 34095 1 576 . 1 1 69 69 HIS HB2 H 1 3.205 0.020 . 2 . . . . A 69 HIS HB2 . 34095 1 577 . 1 1 69 69 HIS HB3 H 1 3.065 0.020 . 2 . . . . A 69 HIS HB3 . 34095 1 578 . 1 1 69 69 HIS CA C 13 55.374 0.400 . 1 . . . . A 69 HIS CA . 34095 1 579 . 1 1 69 69 HIS CB C 13 30.322 0.400 . 1 . . . . A 69 HIS CB . 34095 1 580 . 1 1 69 69 HIS N N 15 118.059 0.400 . 1 . . . . A 69 HIS N . 34095 1 581 . 1 1 70 70 ASP H H 1 8.094 0.020 . 1 . . . . A 70 ASP H . 34095 1 582 . 1 1 70 70 ASP HA H 1 4.419 0.020 . 1 . . . . A 70 ASP HA . 34095 1 583 . 1 1 70 70 ASP HB2 H 1 2.679 0.020 . 2 . . . . A 70 ASP HB2 . 34095 1 584 . 1 1 70 70 ASP HB3 H 1 2.587 0.020 . 2 . . . . A 70 ASP HB3 . 34095 1 585 . 1 1 70 70 ASP CA C 13 56.008 0.400 . 1 . . . . A 70 ASP CA . 34095 1 586 . 1 1 70 70 ASP CB C 13 42.040 0.400 . 1 . . . . A 70 ASP CB . 34095 1 587 . 1 1 70 70 ASP N N 15 126.843 0.400 . 1 . . . . A 70 ASP N . 34095 1 stop_ save_