data_19963 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19963 _Entry.Title ; Structure of Bitistatin_B ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-05-11 _Entry.Accession_date 2014-05-11 _Entry.Last_release_date 2014-11-10 _Entry.Original_release_date 2014-11-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'NMR solution structure of the isoform B of bitistatin, a desintegrin isolated from the venom of the viper Bitis arietans' _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.Entry_ID 1 Rodrigo Carbajo . J. . 19963 2 'Juan Jose' Calvete . . . 19963 3 Libia Sanz . . . 19963 4 Alicia Perez . . . 19963 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19963 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Bitis arietans' . 19963 'snake venom' . 19963 disintegrin . 19963 NMR . 19963 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19963 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 507 19963 '13C chemical shifts' 172 19963 '15N chemical shifts' 86 19963 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 . . 2014-11-10 2014-05-11 original author . 19963 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19947 Bitistatin_A 19963 PDB 2MP5 'BMRB Entry Tracking System' 19963 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19963 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25363287 _Citation.Full_citation . _Citation.Title 'NMR structure of bitistatin, a missing piece in the evolutionary pathway of snake venom disintegrins' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2014 _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.Entry_ID _Citation_author.Citation_ID 1 Rodrigo Carbajo . J. . 19963 1 2 'Juan Jose' Calvete . . . 19963 1 3 Libia Sanz . . . 19963 1 4 Alicia Perez . . . 19963 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19963 _Assembly.ID 1 _Assembly.Name Bitistatin_B _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 19963 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . 19963 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . 19963 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . 19963 1 4 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . 19963 1 5 disulfide single . 1 . 1 CYS 42 42 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . 19963 1 6 disulfide single . 1 . 1 CYS 47 47 SG . 1 . 1 CYS 72 72 SG . . . . . . . . . . 19963 1 7 disulfide single . 1 . 1 CYS 60 60 SG . 1 . 1 CYS 79 79 SG . . . . . . . . . . 19963 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19963 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Bitistatin_B _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID 1 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SPPVCGNKILEQGEDCDCGS PANCQDRCCNAATCKLTPGS QCNYGECCDQCRFKKAGTVC RIARGDWNDDYCTGKSSDCP WNH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Seven S-S covalent bonds between cysteine residues: 5-34, 16-29, 18-24, 28-51, 42-48, 47-72, 60-79' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9014.037 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19947 . Bitistatin_A . . . . . 100.00 83 100.00 100.00 1.43e-51 . . . . 19963 1 2 no PDB 2MOP . "Structure Of Bitistatin A" . . . . . 100.00 83 100.00 100.00 1.43e-51 . . . . 19963 1 3 no PDB 2MP5 . "Structure Of Bitistatin B" . . . . . 100.00 83 100.00 100.00 1.43e-51 . . . . 19963 1 4 no GB AAY43681 . "disintegrin isoform D-1, partial [Bitis arietans]" . . . . . 100.00 83 100.00 100.00 1.43e-51 . . . . 19963 1 5 no GB AAY43684 . "disintegrin isoform Dc-1 [Bitis arietans]" . . . . . 100.00 108 98.80 98.80 7.68e-51 . . . . 19963 1 6 no SP P17497 . "RecName: Full=Disintegrin bitistatin; AltName: Full=Arietin; AltName: Full=Bitan; AltName: Full=Disintegrin isoform D-1; AltNam" . . . . . 100.00 83 100.00 100.00 1.43e-51 . . . . 19963 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 . SER . 19963 1 2 . PRO . 19963 1 3 . PRO . 19963 1 4 . VAL . 19963 1 5 . CYS . 19963 1 6 . GLY . 19963 1 7 . ASN . 19963 1 8 . LYS . 19963 1 9 . ILE . 19963 1 10 . LEU . 19963 1 11 . GLU . 19963 1 12 . GLN . 19963 1 13 . GLY . 19963 1 14 . GLU . 19963 1 15 . ASP . 19963 1 16 . CYS . 19963 1 17 . ASP . 19963 1 18 . CYS . 19963 1 19 . GLY . 19963 1 20 . SER . 19963 1 21 . PRO . 19963 1 22 . ALA . 19963 1 23 . ASN . 19963 1 24 . CYS . 19963 1 25 . GLN . 19963 1 26 . ASP . 19963 1 27 . ARG . 19963 1 28 . CYS . 19963 1 29 . CYS . 19963 1 30 . ASN . 19963 1 31 . ALA . 19963 1 32 . ALA . 19963 1 33 . THR . 19963 1 34 . CYS . 19963 1 35 . LYS . 19963 1 36 . LEU . 19963 1 37 . THR . 19963 1 38 . PRO . 19963 1 39 . GLY . 19963 1 40 . SER . 19963 1 41 . GLN . 19963 1 42 . CYS . 19963 1 43 . ASN . 19963 1 44 . TYR . 19963 1 45 . GLY . 19963 1 46 . GLU . 19963 1 47 . CYS . 19963 1 48 . CYS . 19963 1 49 . ASP . 19963 1 50 . GLN . 19963 1 51 . CYS . 19963 1 52 . ARG . 19963 1 53 . PHE . 19963 1 54 . LYS . 19963 1 55 . LYS . 19963 1 56 . ALA . 19963 1 57 . GLY . 19963 1 58 . THR . 19963 1 59 . VAL . 19963 1 60 . CYS . 19963 1 61 . ARG . 19963 1 62 . ILE . 19963 1 63 . ALA . 19963 1 64 . ARG . 19963 1 65 . GLY . 19963 1 66 . ASP . 19963 1 67 . TRP . 19963 1 68 . ASN . 19963 1 69 . ASP . 19963 1 70 . ASP . 19963 1 71 . TYR . 19963 1 72 . CYS . 19963 1 73 . THR . 19963 1 74 . GLY . 19963 1 75 . LYS . 19963 1 76 . SER . 19963 1 77 . SER . 19963 1 78 . ASP . 19963 1 79 . CYS . 19963 1 80 . PRO . 19963 1 81 . TRP . 19963 1 82 . ASN . 19963 1 83 . HIS . 19963 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 . SER 1 1 19963 1 . PRO 2 2 19963 1 . PRO 3 3 19963 1 . VAL 4 4 19963 1 . CYS 5 5 19963 1 . GLY 6 6 19963 1 . ASN 7 7 19963 1 . LYS 8 8 19963 1 . ILE 9 9 19963 1 . LEU 10 10 19963 1 . GLU 11 11 19963 1 . GLN 12 12 19963 1 . GLY 13 13 19963 1 . GLU 14 14 19963 1 . ASP 15 15 19963 1 . CYS 16 16 19963 1 . ASP 17 17 19963 1 . CYS 18 18 19963 1 . GLY 19 19 19963 1 . SER 20 20 19963 1 . PRO 21 21 19963 1 . ALA 22 22 19963 1 . ASN 23 23 19963 1 . CYS 24 24 19963 1 . GLN 25 25 19963 1 . ASP 26 26 19963 1 . ARG 27 27 19963 1 . CYS 28 28 19963 1 . CYS 29 29 19963 1 . ASN 30 30 19963 1 . ALA 31 31 19963 1 . ALA 32 32 19963 1 . THR 33 33 19963 1 . CYS 34 34 19963 1 . LYS 35 35 19963 1 . LEU 36 36 19963 1 . THR 37 37 19963 1 . PRO 38 38 19963 1 . GLY 39 39 19963 1 . SER 40 40 19963 1 . GLN 41 41 19963 1 . CYS 42 42 19963 1 . ASN 43 43 19963 1 . TYR 44 44 19963 1 . GLY 45 45 19963 1 . GLU 46 46 19963 1 . CYS 47 47 19963 1 . CYS 48 48 19963 1 . ASP 49 49 19963 1 . GLN 50 50 19963 1 . CYS 51 51 19963 1 . ARG 52 52 19963 1 . PHE 53 53 19963 1 . LYS 54 54 19963 1 . LYS 55 55 19963 1 . ALA 56 56 19963 1 . GLY 57 57 19963 1 . THR 58 58 19963 1 . VAL 59 59 19963 1 . CYS 60 60 19963 1 . ARG 61 61 19963 1 . ILE 62 62 19963 1 . ALA 63 63 19963 1 . ARG 64 64 19963 1 . GLY 65 65 19963 1 . ASP 66 66 19963 1 . TRP 67 67 19963 1 . ASN 68 68 19963 1 . ASP 69 69 19963 1 . ASP 70 70 19963 1 . TYR 71 71 19963 1 . CYS 72 72 19963 1 . THR 73 73 19963 1 . GLY 74 74 19963 1 . LYS 75 75 19963 1 . SER 76 76 19963 1 . SER 77 77 19963 1 . ASP 78 78 19963 1 . CYS 79 79 19963 1 . PRO 80 80 19963 1 . TRP 81 81 19963 1 . ASN 82 82 19963 1 . HIS 83 83 19963 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 19963 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 8692 organism . 'Bitis arietans' 'puff adder' . . Eukaryota Metazoa Bitis arietans . . . . . . . . . . . . . . . . . . . . . 19963 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 19963 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19963 1 2 1 $entity . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19963 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19963 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Bitistatin B' '[U-99% 2H]' . . 1 $entity . . 1 . . mM . . . . 19963 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19963 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19963 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19963 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19963 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Bitistatin_B '[U-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 19963 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19963 2 3 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 19963 2 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19963 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 19963 _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 temperature 300 . K 19963 1 pH 5 . pH 19963 1 pressure 1 . atm 19963 1 'ionic strength' 50 . mM 19963 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19963 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19963 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19963 1 processing 19963 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19963 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19963 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19963 2 'data analysis' 19963 2 'peak picking' 19963 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19963 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19963 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19963 3 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 19963 _Software.ID 4 _Software.Name CNSSOLVE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19963 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19963 4 refinement 19963 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19963 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19963 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 19963 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 19963 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19963 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19963 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19963 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19963 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19963 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19963 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19963 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 19963 1 C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . . . . . 19963 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 19963 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19963 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 19963 1 2 '2D 1H-1H TOCSY' . . . 19963 1 3 '2D 1H-13C HSQC' . . . 19963 1 4 '2D 1H-15N HSQC' . . . 19963 1 5 '3D 1H-15N NOESY' . . . 19963 1 6 '3D 1H-15N TOCSY' . . . 19963 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 SER HA H 1 4.49 0.01 . 1 . . . 1 1 SER HA . 19963 1 2 . 1 1 1 1 SER HB2 H 1 3.95 0.01 . 2 . . . 1 1 SER HB2 . 19963 1 3 . 1 1 1 1 SER HB3 H 1 4.09 0.01 . 2 . . . 1 1 SER HB3 . 19963 1 4 . 1 1 1 1 SER CA C 13 56.7 0.1 . 1 . . . 1 1 SER CA . 19963 1 5 . 1 1 1 1 SER CB C 13 61.4 0.1 . 1 . . . 1 1 SER CB . 19963 1 6 . 1 1 2 2 PRO HA H 1 4.82 0.01 . 1 . . . 1 2 PRO HA . 19963 1 7 . 1 1 2 2 PRO HD2 H 1 3.69 0.01 . 2 . . . 1 2 PRO HD2 . 19963 1 8 . 1 1 2 2 PRO HD3 H 1 3.94 0.01 . 2 . . . 1 2 PRO HD3 . 19963 1 9 . 1 1 2 2 PRO CA C 13 61.9 0.1 . 1 . . . 1 2 PRO CA . 19963 1 10 . 1 1 3 3 PRO HA H 1 4.11 0.01 . 1 . . . 1 3 PRO HA . 19963 1 11 . 1 1 3 3 PRO HB2 H 1 2.03 0.01 . 2 . . . 1 3 PRO HB2 . 19963 1 12 . 1 1 3 3 PRO HB3 H 1 2.09 0.01 . 2 . . . 1 3 PRO HB3 . 19963 1 13 . 1 1 3 3 PRO HG2 H 1 2.21 0.01 . 2 . . . 1 3 PRO HG2 . 19963 1 14 . 1 1 3 3 PRO HG3 H 1 2.45 0.01 . 2 . . . 1 3 PRO HG3 . 19963 1 15 . 1 1 3 3 PRO HD2 H 1 3.69 0.01 . 2 . . . 1 3 PRO HD2 . 19963 1 16 . 1 1 3 3 PRO HD3 H 1 3.89 0.01 . 2 . . . 1 3 PRO HD3 . 19963 1 17 . 1 1 3 3 PRO CA C 13 63.2 0.1 . 1 . . . 1 3 PRO CA . 19963 1 18 . 1 1 3 3 PRO CB C 13 30.8 0.1 . 1 . . . 1 3 PRO CB . 19963 1 19 . 1 1 3 3 PRO CG C 13 27.5 0.1 . 1 . . . 1 3 PRO CG . 19963 1 20 . 1 1 3 3 PRO CD C 13 50.5 0.1 . 1 . . . 1 3 PRO CD . 19963 1 21 . 1 1 4 4 VAL H H 1 8.20 0.01 . 1 . . . 1 4 VAL H . 19963 1 22 . 1 1 4 4 VAL HA H 1 4.18 0.01 . 1 . . . 1 4 VAL HA . 19963 1 23 . 1 1 4 4 VAL HB H 1 2.03 0.01 . 1 . . . 1 4 VAL HB . 19963 1 24 . 1 1 4 4 VAL HG11 H 1 0.81 0.01 . 2 . . . 1 4 VAL HG11 . 19963 1 25 . 1 1 4 4 VAL HG12 H 1 0.81 0.01 . 2 . . . 1 4 VAL HG12 . 19963 1 26 . 1 1 4 4 VAL HG13 H 1 0.81 0.01 . 2 . . . 1 4 VAL HG13 . 19963 1 27 . 1 1 4 4 VAL HG21 H 1 0.97 0.01 . 2 . . . 1 4 VAL HG21 . 19963 1 28 . 1 1 4 4 VAL HG22 H 1 0.97 0.01 . 2 . . . 1 4 VAL HG22 . 19963 1 29 . 1 1 4 4 VAL HG23 H 1 0.97 0.01 . 2 . . . 1 4 VAL HG23 . 19963 1 30 . 1 1 4 4 VAL CA C 13 62.7 0.1 . 1 . . . 1 4 VAL CA . 19963 1 31 . 1 1 4 4 VAL CB C 13 31.8 0.1 . 1 . . . 1 4 VAL CB . 19963 1 32 . 1 1 4 4 VAL CG1 C 13 20.7 0.1 . 2 . . . 1 4 VAL CG1 . 19963 1 33 . 1 1 4 4 VAL CG2 C 13 21.0 0.1 . 2 . . . 1 4 VAL CG2 . 19963 1 34 . 1 1 4 4 VAL N N 15 121.9 0.1 . 1 . . . 1 4 VAL N . 19963 1 35 . 1 1 5 5 CYS H H 1 9.47 0.01 . 1 . . . 1 5 CYS H . 19963 1 36 . 1 1 5 5 CYS HA H 1 5.00 0.01 . 1 . . . 1 5 CYS HA . 19963 1 37 . 1 1 5 5 CYS HB2 H 1 2.72 0.01 . 2 . . . 1 5 CYS HB2 . 19963 1 38 . 1 1 5 5 CYS HB3 H 1 3.25 0.01 . 2 . . . 1 5 CYS HB3 . 19963 1 39 . 1 1 5 5 CYS CA C 13 53.1 0.1 . 1 . . . 1 5 CYS CA . 19963 1 40 . 1 1 5 5 CYS N N 15 133.0 0.1 . 1 . . . 1 5 CYS N . 19963 1 41 . 1 1 6 6 GLY H H 1 9.58 0.01 . 1 . . . 1 6 GLY H . 19963 1 42 . 1 1 6 6 GLY HA2 H 1 3.72 0.01 . 2 . . . 1 6 GLY HA2 . 19963 1 43 . 1 1 6 6 GLY HA3 H 1 4.55 0.01 . 2 . . . 1 6 GLY HA3 . 19963 1 44 . 1 1 6 6 GLY N N 15 121.2 0.1 . 1 . . . 1 6 GLY N . 19963 1 45 . 1 1 7 7 ASN H H 1 8.27 0.01 . 1 . . . 1 7 ASN H . 19963 1 46 . 1 1 7 7 ASN HA H 1 4.73 0.01 . 1 . . . 1 7 ASN HA . 19963 1 47 . 1 1 7 7 ASN HB2 H 1 2.67 0.01 . 2 . . . 1 7 ASN HB2 . 19963 1 48 . 1 1 7 7 ASN HB3 H 1 3.39 0.01 . 2 . . . 1 7 ASN HB3 . 19963 1 49 . 1 1 7 7 ASN HD21 H 1 6.95 0.01 . 2 . . . 1 7 ASN HD21 . 19963 1 50 . 1 1 7 7 ASN HD22 H 1 7.67 0.01 . 2 . . . 1 7 ASN HD22 . 19963 1 51 . 1 1 7 7 ASN N N 15 120.5 0.1 . 1 . . . 1 7 ASN N . 19963 1 52 . 1 1 7 7 ASN ND2 N 15 112.6 0.1 . 1 . . . 1 7 ASN ND2 . 19963 1 53 . 1 1 8 8 LYS H H 1 8.80 0.01 . 1 . . . 1 8 LYS H . 19963 1 54 . 1 1 8 8 LYS HA H 1 3.38 0.01 . 1 . . . 1 8 LYS HA . 19963 1 55 . 1 1 8 8 LYS HB2 H 1 2.03 0.01 . 2 . . . 1 8 LYS HB2 . 19963 1 56 . 1 1 8 8 LYS HB3 H 1 2.09 0.01 . 2 . . . 1 8 LYS HB3 . 19963 1 57 . 1 1 8 8 LYS HG2 H 1 1.13 0.01 . 2 . . . 1 8 LYS HG2 . 19963 1 58 . 1 1 8 8 LYS HG3 H 1 1.27 0.01 . 2 . . . 1 8 LYS HG3 . 19963 1 59 . 1 1 8 8 LYS HD2 H 1 1.48 0.01 . 2 . . . 1 8 LYS HD2 . 19963 1 60 . 1 1 8 8 LYS HD3 H 1 1.70 0.01 . 2 . . . 1 8 LYS HD3 . 19963 1 61 . 1 1 8 8 LYS HE2 H 1 3.03 0.01 . 1 . . . 1 8 LYS HE2 . 19963 1 62 . 1 1 8 8 LYS HE3 H 1 3.03 0.01 . 1 . . . 1 8 LYS HE3 . 19963 1 63 . 1 1 8 8 LYS CA C 13 56.8 0.1 . 1 . . . 1 8 LYS CA . 19963 1 64 . 1 1 8 8 LYS CB C 13 33.0 0.1 . 1 . . . 1 8 LYS CB . 19963 1 65 . 1 1 8 8 LYS CG C 13 26.4 0.1 . 1 . . . 1 8 LYS CG . 19963 1 66 . 1 1 8 8 LYS CD C 13 28.9 0.1 . 1 . . . 1 8 LYS CD . 19963 1 67 . 1 1 8 8 LYS CE C 13 41.9 0.1 . 1 . . . 1 8 LYS CE . 19963 1 68 . 1 1 8 8 LYS N N 15 113.6 0.1 . 1 . . . 1 8 LYS N . 19963 1 69 . 1 1 9 9 ILE H H 1 7.50 0.01 . 1 . . . 1 9 ILE H . 19963 1 70 . 1 1 9 9 ILE HA H 1 4.24 0.01 . 1 . . . 1 9 ILE HA . 19963 1 71 . 1 1 9 9 ILE HB H 1 1.50 0.01 . 1 . . . 1 9 ILE HB . 19963 1 72 . 1 1 9 9 ILE HG12 H 1 1.08 0.01 . 2 . . . 1 9 ILE HG12 . 19963 1 73 . 1 1 9 9 ILE HG13 H 1 1.41 0.01 . 2 . . . 1 9 ILE HG13 . 19963 1 74 . 1 1 9 9 ILE HG21 H 1 0.82 0.01 . 1 . . . 1 9 ILE HG21 . 19963 1 75 . 1 1 9 9 ILE HG22 H 1 0.82 0.01 . 1 . . . 1 9 ILE HG22 . 19963 1 76 . 1 1 9 9 ILE HG23 H 1 0.82 0.01 . 1 . . . 1 9 ILE HG23 . 19963 1 77 . 1 1 9 9 ILE HD11 H 1 0.80 0.01 . 1 . . . 1 9 ILE HD11 . 19963 1 78 . 1 1 9 9 ILE HD12 H 1 0.80 0.01 . 1 . . . 1 9 ILE HD12 . 19963 1 79 . 1 1 9 9 ILE HD13 H 1 0.80 0.01 . 1 . . . 1 9 ILE HD13 . 19963 1 80 . 1 1 9 9 ILE CA C 13 59.7 0.1 . 1 . . . 1 9 ILE CA . 19963 1 81 . 1 1 9 9 ILE CG2 C 13 17.3 0.1 . 1 . . . 1 9 ILE CG2 . 19963 1 82 . 1 1 9 9 ILE CD1 C 13 12.4 0.1 . 1 . . . 1 9 ILE CD1 . 19963 1 83 . 1 1 9 9 ILE N N 15 119.2 0.1 . 1 . . . 1 9 ILE N . 19963 1 84 . 1 1 10 10 LEU H H 1 9.27 0.01 . 1 . . . 1 10 LEU H . 19963 1 85 . 1 1 10 10 LEU HA H 1 4.51 0.01 . 1 . . . 1 10 LEU HA . 19963 1 86 . 1 1 10 10 LEU HB2 H 1 1.44 0.01 . 2 . . . 1 10 LEU HB2 . 19963 1 87 . 1 1 10 10 LEU HB3 H 1 1.94 0.01 . 2 . . . 1 10 LEU HB3 . 19963 1 88 . 1 1 10 10 LEU HG H 1 1.47 0.01 . 1 . . . 1 10 LEU HG . 19963 1 89 . 1 1 10 10 LEU HD11 H 1 0.75 0.01 . 2 . . . 1 10 LEU HD11 . 19963 1 90 . 1 1 10 10 LEU HD12 H 1 0.75 0.01 . 2 . . . 1 10 LEU HD12 . 19963 1 91 . 1 1 10 10 LEU HD13 H 1 0.75 0.01 . 2 . . . 1 10 LEU HD13 . 19963 1 92 . 1 1 10 10 LEU HD21 H 1 0.90 0.01 . 2 . . . 1 10 LEU HD21 . 19963 1 93 . 1 1 10 10 LEU HD22 H 1 0.90 0.01 . 2 . . . 1 10 LEU HD22 . 19963 1 94 . 1 1 10 10 LEU HD23 H 1 0.90 0.01 . 2 . . . 1 10 LEU HD23 . 19963 1 95 . 1 1 10 10 LEU CA C 13 55.7 0.1 . 1 . . . 1 10 LEU CA . 19963 1 96 . 1 1 10 10 LEU CD1 C 13 24.0 0.1 . 2 . . . 1 10 LEU CD1 . 19963 1 97 . 1 1 10 10 LEU CD2 C 13 25.5 0.1 . 2 . . . 1 10 LEU CD2 . 19963 1 98 . 1 1 10 10 LEU N N 15 135.3 0.1 . 1 . . . 1 10 LEU N . 19963 1 99 . 1 1 11 11 GLU H H 1 9.07 0.01 . 1 . . . 1 11 GLU H . 19963 1 100 . 1 1 11 11 GLU HA H 1 4.61 0.01 . 1 . . . 1 11 GLU HA . 19963 1 101 . 1 1 11 11 GLU HB2 H 1 1.81 0.01 . 2 . . . 1 11 GLU HB2 . 19963 1 102 . 1 1 11 11 GLU HB3 H 1 2.07 0.01 . 2 . . . 1 11 GLU HB3 . 19963 1 103 . 1 1 11 11 GLU HG2 H 1 2.27 0.01 . 1 . . . 1 11 GLU HG2 . 19963 1 104 . 1 1 11 11 GLU HG3 H 1 2.27 0.01 . 1 . . . 1 11 GLU HG3 . 19963 1 105 . 1 1 11 11 GLU CB C 13 29.1 0.1 . 1 . . . 1 11 GLU CB . 19963 1 106 . 1 1 11 11 GLU N N 15 131.7 0.1 . 1 . . . 1 11 GLU N . 19963 1 107 . 1 1 12 12 GLN H H 1 8.42 0.01 . 1 . . . 1 12 GLN H . 19963 1 108 . 1 1 12 12 GLN HA H 1 4.06 0.01 . 1 . . . 1 12 GLN HA . 19963 1 109 . 1 1 12 12 GLN HB2 H 1 2.03 0.01 . 2 . . . 1 12 GLN HB2 . 19963 1 110 . 1 1 12 12 GLN HB3 H 1 2.10 0.01 . 2 . . . 1 12 GLN HB3 . 19963 1 111 . 1 1 12 12 GLN HG2 H 1 2.46 0.01 . 1 . . . 1 12 GLN HG2 . 19963 1 112 . 1 1 12 12 GLN HG3 H 1 2.46 0.01 . 1 . . . 1 12 GLN HG3 . 19963 1 113 . 1 1 12 12 GLN CA C 13 57.8 0.1 . 1 . . . 1 12 GLN CA . 19963 1 114 . 1 1 12 12 GLN CB C 13 29.7 0.1 . 1 . . . 1 12 GLN CB . 19963 1 115 . 1 1 12 12 GLN CG C 13 33.4 0.1 . 1 . . . 1 12 GLN CG . 19963 1 116 . 1 1 12 12 GLN N N 15 120.5 0.1 . 1 . . . 1 12 GLN N . 19963 1 117 . 1 1 13 13 GLY H H 1 8.84 0.01 . 1 . . . 1 13 GLY H . 19963 1 118 . 1 1 13 13 GLY HA2 H 1 3.68 0.01 . 2 . . . 1 13 GLY HA2 . 19963 1 119 . 1 1 13 13 GLY HA3 H 1 4.30 0.01 . 2 . . . 1 13 GLY HA3 . 19963 1 120 . 1 1 13 13 GLY N N 15 113.4 0.1 . 1 . . . 1 13 GLY N . 19963 1 121 . 1 1 14 14 GLU H H 1 8.18 0.01 . 1 . . . 1 14 GLU H . 19963 1 122 . 1 1 14 14 GLU HA H 1 4.64 0.01 . 1 . . . 1 14 GLU HA . 19963 1 123 . 1 1 14 14 GLU HB2 H 1 1.93 0.01 . 2 . . . 1 14 GLU HB2 . 19963 1 124 . 1 1 14 14 GLU HB3 H 1 2.22 0.01 . 2 . . . 1 14 GLU HB3 . 19963 1 125 . 1 1 14 14 GLU HG2 H 1 2.27 0.01 . 2 . . . 1 14 GLU HG2 . 19963 1 126 . 1 1 14 14 GLU HG3 H 1 2.63 0.01 . 2 . . . 1 14 GLU HG3 . 19963 1 127 . 1 1 14 14 GLU CB C 13 29.8 0.1 . 1 . . . 1 14 GLU CB . 19963 1 128 . 1 1 14 14 GLU N N 15 119.9 0.1 . 1 . . . 1 14 GLU N . 19963 1 129 . 1 1 15 15 ASP H H 1 8.79 0.01 . 1 . . . 1 15 ASP H . 19963 1 130 . 1 1 15 15 ASP HA H 1 4.79 0.01 . 1 . . . 1 15 ASP HA . 19963 1 131 . 1 1 15 15 ASP HB2 H 1 2.59 0.01 . 2 . . . 1 15 ASP HB2 . 19963 1 132 . 1 1 15 15 ASP HB3 H 1 2.72 0.01 . 2 . . . 1 15 ASP HB3 . 19963 1 133 . 1 1 15 15 ASP N N 15 119.3 0.1 . 1 . . . 1 15 ASP N . 19963 1 134 . 1 1 16 16 CYS H H 1 7.78 0.01 . 1 . . . 1 16 CYS H . 19963 1 135 . 1 1 16 16 CYS HA H 1 4.40 0.01 . 1 . . . 1 16 CYS HA . 19963 1 136 . 1 1 16 16 CYS HB2 H 1 2.61 0.01 . 2 . . . 1 16 CYS HB2 . 19963 1 137 . 1 1 16 16 CYS HB3 H 1 3.31 0.01 . 2 . . . 1 16 CYS HB3 . 19963 1 138 . 1 1 16 16 CYS CA C 13 53.9 0.1 . 1 . . . 1 16 CYS CA . 19963 1 139 . 1 1 16 16 CYS N N 15 114.2 0.1 . 1 . . . 1 16 CYS N . 19963 1 140 . 1 1 17 17 ASP H H 1 8.24 0.01 . 1 . . . 1 17 ASP H . 19963 1 141 . 1 1 17 17 ASP HA H 1 4.61 0.01 . 1 . . . 1 17 ASP HA . 19963 1 142 . 1 1 17 17 ASP HB2 H 1 2.37 0.01 . 2 . . . 1 17 ASP HB2 . 19963 1 143 . 1 1 17 17 ASP HB3 H 1 2.76 0.01 . 2 . . . 1 17 ASP HB3 . 19963 1 144 . 1 1 17 17 ASP CA C 13 55.3 0.1 . 1 . . . 1 17 ASP CA . 19963 1 145 . 1 1 17 17 ASP N N 15 116.5 0.1 . 1 . . . 1 17 ASP N . 19963 1 146 . 1 1 18 18 CYS H H 1 9.11 0.01 . 1 . . . 1 18 CYS H . 19963 1 147 . 1 1 18 18 CYS HA H 1 5.18 0.01 . 1 . . . 1 18 CYS HA . 19963 1 148 . 1 1 18 18 CYS HB2 H 1 3.60 0.01 . 2 . . . 1 18 CYS HB2 . 19963 1 149 . 1 1 18 18 CYS HB3 H 1 3.80 0.01 . 2 . . . 1 18 CYS HB3 . 19963 1 150 . 1 1 18 18 CYS CA C 13 54.5 0.1 . 1 . . . 1 18 CYS CA . 19963 1 151 . 1 1 18 18 CYS CB C 13 47.9 0.1 . 1 . . . 1 18 CYS CB . 19963 1 152 . 1 1 18 18 CYS N N 15 121.4 0.1 . 1 . . . 1 18 CYS N . 19963 1 153 . 1 1 19 19 GLY H H 1 8.35 0.01 . 1 . . . 1 19 GLY H . 19963 1 154 . 1 1 19 19 GLY HA2 H 1 3.76 0.01 . 2 . . . 1 19 GLY HA2 . 19963 1 155 . 1 1 19 19 GLY HA3 H 1 4.44 0.01 . 2 . . . 1 19 GLY HA3 . 19963 1 156 . 1 1 19 19 GLY N N 15 109.2 0.1 . 1 . . . 1 19 GLY N . 19963 1 157 . 1 1 20 20 SER H H 1 8.63 0.01 . 1 . . . 1 20 SER H . 19963 1 158 . 1 1 20 20 SER HA H 1 4.79 0.01 . 1 . . . 1 20 SER HA . 19963 1 159 . 1 1 20 20 SER HB2 H 1 4.07 0.01 . 2 . . . 1 20 SER HB2 . 19963 1 160 . 1 1 20 20 SER HB3 H 1 4.29 0.01 . 2 . . . 1 20 SER HB3 . 19963 1 161 . 1 1 20 20 SER CB C 13 62.8 0.1 . 1 . . . 1 20 SER CB . 19963 1 162 . 1 1 20 20 SER N N 15 117.0 0.1 . 1 . . . 1 20 SER N . 19963 1 163 . 1 1 21 21 PRO HA H 1 4.12 0.01 . 1 . . . 1 21 PRO HA . 19963 1 164 . 1 1 21 21 PRO HB2 H 1 2.04 0.01 . 2 . . . 1 21 PRO HB2 . 19963 1 165 . 1 1 21 21 PRO HB3 H 1 2.50 0.01 . 2 . . . 1 21 PRO HB3 . 19963 1 166 . 1 1 21 21 PRO HG2 H 1 1.88 0.01 . 2 . . . 1 21 PRO HG2 . 19963 1 167 . 1 1 21 21 PRO HG3 H 1 2.34 0.01 . 2 . . . 1 21 PRO HG3 . 19963 1 168 . 1 1 21 21 PRO HD2 H 1 3.91 0.01 . 2 . . . 1 21 PRO HD2 . 19963 1 169 . 1 1 21 21 PRO HD3 H 1 3.95 0.01 . 2 . . . 1 21 PRO HD3 . 19963 1 170 . 1 1 21 21 PRO CA C 13 63.1 0.1 . 1 . . . 1 21 PRO CA . 19963 1 171 . 1 1 21 21 PRO CG C 13 27.5 0.1 . 1 . . . 1 21 PRO CG . 19963 1 172 . 1 1 21 21 PRO CD C 13 50.7 0.1 . 1 . . . 1 21 PRO CD . 19963 1 173 . 1 1 22 22 ALA H H 1 8.02 0.01 . 1 . . . 1 22 ALA H . 19963 1 174 . 1 1 22 22 ALA HA H 1 4.19 0.01 . 1 . . . 1 22 ALA HA . 19963 1 175 . 1 1 22 22 ALA HB1 H 1 1.38 0.01 . 1 . . . 1 22 ALA HB1 . 19963 1 176 . 1 1 22 22 ALA HB2 H 1 1.38 0.01 . 1 . . . 1 22 ALA HB2 . 19963 1 177 . 1 1 22 22 ALA HB3 H 1 1.38 0.01 . 1 . . . 1 22 ALA HB3 . 19963 1 178 . 1 1 22 22 ALA CA C 13 54.1 0.1 . 1 . . . 1 22 ALA CA . 19963 1 179 . 1 1 22 22 ALA CB C 13 18.7 0.1 . 1 . . . 1 22 ALA CB . 19963 1 180 . 1 1 22 22 ALA N N 15 116.4 0.1 . 1 . . . 1 22 ALA N . 19963 1 181 . 1 1 23 23 ASN H H 1 7.62 0.01 . 1 . . . 1 23 ASN H . 19963 1 182 . 1 1 23 23 ASN HA H 1 4.88 0.01 . 1 . . . 1 23 ASN HA . 19963 1 183 . 1 1 23 23 ASN HB2 H 1 2.78 0.01 . 2 . . . 1 23 ASN HB2 . 19963 1 184 . 1 1 23 23 ASN HB3 H 1 2.99 0.01 . 2 . . . 1 23 ASN HB3 . 19963 1 185 . 1 1 23 23 ASN HD21 H 1 7.04 0.01 . 2 . . . 1 23 ASN HD21 . 19963 1 186 . 1 1 23 23 ASN HD22 H 1 7.58 0.01 . 2 . . . 1 23 ASN HD22 . 19963 1 187 . 1 1 23 23 ASN CA C 13 53.0 0.1 . 1 . . . 1 23 ASN CA . 19963 1 188 . 1 1 23 23 ASN CB C 13 40.5 0.1 . 1 . . . 1 23 ASN CB . 19963 1 189 . 1 1 23 23 ASN N N 15 113.6 0.1 . 1 . . . 1 23 ASN N . 19963 1 190 . 1 1 23 23 ASN ND2 N 15 112.5 0.1 . 1 . . . 1 23 ASN ND2 . 19963 1 191 . 1 1 24 24 CYS H H 1 7.79 0.01 . 1 . . . 1 24 CYS H . 19963 1 192 . 1 1 24 24 CYS HA H 1 4.77 0.01 . 1 . . . 1 24 CYS HA . 19963 1 193 . 1 1 24 24 CYS HB2 H 1 2.88 0.01 . 2 . . . 1 24 CYS HB2 . 19963 1 194 . 1 1 24 24 CYS HB3 H 1 3.49 0.01 . 2 . . . 1 24 CYS HB3 . 19963 1 195 . 1 1 24 24 CYS CB C 13 42.6 0.1 . 1 . . . 1 24 CYS CB . 19963 1 196 . 1 1 24 24 CYS N N 15 121.0 0.1 . 1 . . . 1 24 CYS N . 19963 1 197 . 1 1 25 25 GLN H H 1 9.27 0.01 . 1 . . . 1 25 GLN H . 19963 1 198 . 1 1 25 25 GLN HA H 1 4.61 0.01 . 1 . . . 1 25 GLN HA . 19963 1 199 . 1 1 25 25 GLN HB2 H 1 1.94 0.01 . 1 . . . 1 25 GLN HB2 . 19963 1 200 . 1 1 25 25 GLN HB3 H 1 1.94 0.01 . 1 . . . 1 25 GLN HB3 . 19963 1 201 . 1 1 25 25 GLN HG2 H 1 2.44 0.01 . 2 . . . 1 25 GLN HG2 . 19963 1 202 . 1 1 25 25 GLN HG3 H 1 2.47 0.01 . 2 . . . 1 25 GLN HG3 . 19963 1 203 . 1 1 25 25 GLN HE21 H 1 6.88 0.01 . 2 . . . 1 25 GLN HE21 . 19963 1 204 . 1 1 25 25 GLN HE22 H 1 7.46 0.01 . 2 . . . 1 25 GLN HE22 . 19963 1 205 . 1 1 25 25 GLN CA C 13 55.4 0.1 . 1 . . . 1 25 GLN CA . 19963 1 206 . 1 1 25 25 GLN CB C 13 29.7 0.1 . 1 . . . 1 25 GLN CB . 19963 1 207 . 1 1 25 25 GLN N N 15 129.5 0.1 . 1 . . . 1 25 GLN N . 19963 1 208 . 1 1 25 25 GLN NE2 N 15 112.8 0.1 . 1 . . . 1 25 GLN NE2 . 19963 1 209 . 1 1 26 26 ASP H H 1 7.67 0.01 . 1 . . . 1 26 ASP H . 19963 1 210 . 1 1 26 26 ASP HA H 1 4.89 0.01 . 1 . . . 1 26 ASP HA . 19963 1 211 . 1 1 26 26 ASP HB2 H 1 3.01 0.01 . 2 . . . 1 26 ASP HB2 . 19963 1 212 . 1 1 26 26 ASP HB3 H 1 3.07 0.01 . 2 . . . 1 26 ASP HB3 . 19963 1 213 . 1 1 26 26 ASP CB C 13 42.7 0.1 . 1 . . . 1 26 ASP CB . 19963 1 214 . 1 1 26 26 ASP N N 15 119.6 0.1 . 1 . . . 1 26 ASP N . 19963 1 215 . 1 1 27 27 ARG H H 1 9.05 0.01 . 1 . . . 1 27 ARG H . 19963 1 216 . 1 1 27 27 ARG HA H 1 4.23 0.01 . 1 . . . 1 27 ARG HA . 19963 1 217 . 1 1 27 27 ARG HB2 H 1 1.92 0.01 . 2 . . . 1 27 ARG HB2 . 19963 1 218 . 1 1 27 27 ARG HB3 H 1 1.96 0.01 . 2 . . . 1 27 ARG HB3 . 19963 1 219 . 1 1 27 27 ARG HG2 H 1 1.77 0.01 . 2 . . . 1 27 ARG HG2 . 19963 1 220 . 1 1 27 27 ARG HG3 H 1 1.80 0.01 . 2 . . . 1 27 ARG HG3 . 19963 1 221 . 1 1 27 27 ARG HD2 H 1 3.27 0.01 . 1 . . . 1 27 ARG HD2 . 19963 1 222 . 1 1 27 27 ARG HD3 H 1 3.27 0.01 . 1 . . . 1 27 ARG HD3 . 19963 1 223 . 1 1 27 27 ARG HE H 1 7.26 0.01 . 1 . . . 1 27 ARG HE . 19963 1 224 . 1 1 27 27 ARG CA C 13 57.6 0.1 . 1 . . . 1 27 ARG CA . 19963 1 225 . 1 1 27 27 ARG CB C 13 29.7 0.1 . 1 . . . 1 27 ARG CB . 19963 1 226 . 1 1 27 27 ARG CG C 13 27.1 0.1 . 1 . . . 1 27 ARG CG . 19963 1 227 . 1 1 27 27 ARG CD C 13 43.2 0.1 . 1 . . . 1 27 ARG CD . 19963 1 228 . 1 1 27 27 ARG N N 15 125.1 0.1 . 1 . . . 1 27 ARG N . 19963 1 229 . 1 1 28 28 CYS H H 1 7.88 0.01 . 1 . . . 1 28 CYS H . 19963 1 230 . 1 1 28 28 CYS HA H 1 4.74 0.01 . 1 . . . 1 28 CYS HA . 19963 1 231 . 1 1 28 28 CYS HB2 H 1 2.99 0.01 . 2 . . . 1 28 CYS HB2 . 19963 1 232 . 1 1 28 28 CYS HB3 H 1 3.57 0.01 . 2 . . . 1 28 CYS HB3 . 19963 1 233 . 1 1 28 28 CYS CA C 13 52.6 0.1 . 1 . . . 1 28 CYS CA . 19963 1 234 . 1 1 28 28 CYS N N 15 115.3 0.1 . 1 . . . 1 28 CYS N . 19963 1 235 . 1 1 29 29 CYS H H 1 7.65 0.01 . 1 . . . 1 29 CYS H . 19963 1 236 . 1 1 29 29 CYS HA H 1 4.79 0.01 . 1 . . . 1 29 CYS HA . 19963 1 237 . 1 1 29 29 CYS HB2 H 1 2.41 0.01 . 2 . . . 1 29 CYS HB2 . 19963 1 238 . 1 1 29 29 CYS HB3 H 1 3.22 0.01 . 2 . . . 1 29 CYS HB3 . 19963 1 239 . 1 1 29 29 CYS N N 15 118.4 0.1 . 1 . . . 1 29 CYS N . 19963 1 240 . 1 1 30 30 ASN H H 1 9.04 0.01 . 1 . . . 1 30 ASN H . 19963 1 241 . 1 1 30 30 ASN HA H 1 4.69 0.01 . 1 . . . 1 30 ASN HA . 19963 1 242 . 1 1 30 30 ASN HB2 H 1 2.24 0.01 . 2 . . . 1 30 ASN HB2 . 19963 1 243 . 1 1 30 30 ASN HB3 H 1 3.43 0.01 . 2 . . . 1 30 ASN HB3 . 19963 1 244 . 1 1 30 30 ASN HD21 H 1 7.05 0.01 . 2 . . . 1 30 ASN HD21 . 19963 1 245 . 1 1 30 30 ASN HD22 H 1 7.61 0.01 . 2 . . . 1 30 ASN HD22 . 19963 1 246 . 1 1 30 30 ASN CB C 13 37.6 0.1 . 1 . . . 1 30 ASN CB . 19963 1 247 . 1 1 30 30 ASN N N 15 127.3 0.1 . 1 . . . 1 30 ASN N . 19963 1 248 . 1 1 30 30 ASN ND2 N 15 112.2 0.1 . 1 . . . 1 30 ASN ND2 . 19963 1 249 . 1 1 31 31 ALA H H 1 8.51 0.01 . 1 . . . 1 31 ALA H . 19963 1 250 . 1 1 31 31 ALA HA H 1 4.31 0.01 . 1 . . . 1 31 ALA HA . 19963 1 251 . 1 1 31 31 ALA HB1 H 1 1.46 0.01 . 1 . . . 1 31 ALA HB1 . 19963 1 252 . 1 1 31 31 ALA HB2 H 1 1.46 0.01 . 1 . . . 1 31 ALA HB2 . 19963 1 253 . 1 1 31 31 ALA HB3 H 1 1.46 0.01 . 1 . . . 1 31 ALA HB3 . 19963 1 254 . 1 1 31 31 ALA CA C 13 54.2 0.1 . 1 . . . 1 31 ALA CA . 19963 1 255 . 1 1 31 31 ALA CB C 13 19.7 0.1 . 1 . . . 1 31 ALA CB . 19963 1 256 . 1 1 31 31 ALA N N 15 128.8 0.1 . 1 . . . 1 31 ALA N . 19963 1 257 . 1 1 32 32 ALA H H 1 8.15 0.01 . 1 . . . 1 32 ALA H . 19963 1 258 . 1 1 32 32 ALA HA H 1 4.22 0.01 . 1 . . . 1 32 ALA HA . 19963 1 259 . 1 1 32 32 ALA HB1 H 1 1.54 0.01 . 1 . . . 1 32 ALA HB1 . 19963 1 260 . 1 1 32 32 ALA HB2 H 1 1.54 0.01 . 1 . . . 1 32 ALA HB2 . 19963 1 261 . 1 1 32 32 ALA HB3 H 1 1.54 0.01 . 1 . . . 1 32 ALA HB3 . 19963 1 262 . 1 1 32 32 ALA CA C 13 53.7 0.1 . 1 . . . 1 32 ALA CA . 19963 1 263 . 1 1 32 32 ALA CB C 13 19.3 0.1 . 1 . . . 1 32 ALA CB . 19963 1 264 . 1 1 32 32 ALA N N 15 113.3 0.1 . 1 . . . 1 32 ALA N . 19963 1 265 . 1 1 33 33 THR H H 1 7.42 0.01 . 1 . . . 1 33 THR H . 19963 1 266 . 1 1 33 33 THR HA H 1 4.54 0.01 . 1 . . . 1 33 THR HA . 19963 1 267 . 1 1 33 33 THR HB H 1 4.43 0.01 . 1 . . . 1 33 THR HB . 19963 1 268 . 1 1 33 33 THR HG21 H 1 1.12 0.01 . 1 . . . 1 33 THR HG21 . 19963 1 269 . 1 1 33 33 THR HG22 H 1 1.12 0.01 . 1 . . . 1 33 THR HG22 . 19963 1 270 . 1 1 33 33 THR HG23 H 1 1.12 0.01 . 1 . . . 1 33 THR HG23 . 19963 1 271 . 1 1 33 33 THR CA C 13 60.5 0.1 . 1 . . . 1 33 THR CA . 19963 1 272 . 1 1 33 33 THR CB C 13 70.9 0.1 . 1 . . . 1 33 THR CB . 19963 1 273 . 1 1 33 33 THR CG2 C 13 21.4 0.1 . 1 . . . 1 33 THR CG2 . 19963 1 274 . 1 1 33 33 THR N N 15 104.1 0.1 . 1 . . . 1 33 THR N . 19963 1 275 . 1 1 34 34 CYS H H 1 8.99 0.01 . 1 . . . 1 34 CYS H . 19963 1 276 . 1 1 34 34 CYS HA H 1 3.96 0.01 . 1 . . . 1 34 CYS HA . 19963 1 277 . 1 1 34 34 CYS HB2 H 1 3.59 0.01 . 2 . . . 1 34 CYS HB2 . 19963 1 278 . 1 1 34 34 CYS HB3 H 1 4.05 0.01 . 2 . . . 1 34 CYS HB3 . 19963 1 279 . 1 1 34 34 CYS N N 15 115.6 0.1 . 1 . . . 1 34 CYS N . 19963 1 280 . 1 1 35 35 LYS H H 1 7.31 0.01 . 1 . . . 1 35 LYS H . 19963 1 281 . 1 1 35 35 LYS HA H 1 4.85 0.01 . 1 . . . 1 35 LYS HA . 19963 1 282 . 1 1 35 35 LYS HB2 H 1 1.69 0.01 . 2 . . . 1 35 LYS HB2 . 19963 1 283 . 1 1 35 35 LYS HB3 H 1 1.95 0.01 . 2 . . . 1 35 LYS HB3 . 19963 1 284 . 1 1 35 35 LYS HG2 H 1 1.55 0.01 . 1 . . . 1 35 LYS HG2 . 19963 1 285 . 1 1 35 35 LYS HG3 H 1 1.55 0.01 . 1 . . . 1 35 LYS HG3 . 19963 1 286 . 1 1 35 35 LYS HE2 H 1 3.10 0.01 . 2 . . . 1 35 LYS HE2 . 19963 1 287 . 1 1 35 35 LYS HE3 H 1 3.13 0.01 . 2 . . . 1 35 LYS HE3 . 19963 1 288 . 1 1 35 35 LYS HZ1 H 1 7.44 0.01 . 1 . . . 1 35 LYS HZ1 . 19963 1 289 . 1 1 35 35 LYS HZ2 H 1 7.44 0.01 . 1 . . . 1 35 LYS HZ2 . 19963 1 290 . 1 1 35 35 LYS HZ3 H 1 7.44 0.01 . 1 . . . 1 35 LYS HZ3 . 19963 1 291 . 1 1 35 35 LYS CA C 13 55.1 0.1 . 1 . . . 1 35 LYS CA . 19963 1 292 . 1 1 35 35 LYS CG C 13 24.3 0.1 . 1 . . . 1 35 LYS CG . 19963 1 293 . 1 1 35 35 LYS CE C 13 42.3 0.1 . 1 . . . 1 35 LYS CE . 19963 1 294 . 1 1 35 35 LYS N N 15 115.0 0.1 . 1 . . . 1 35 LYS N . 19963 1 295 . 1 1 36 36 LEU H H 1 8.63 0.01 . 1 . . . 1 36 LEU H . 19963 1 296 . 1 1 36 36 LEU HB2 H 1 1.48 0.01 . 2 . . . 1 36 LEU HB2 . 19963 1 297 . 1 1 36 36 LEU HB3 H 1 1.68 0.01 . 2 . . . 1 36 LEU HB3 . 19963 1 298 . 1 1 36 36 LEU HG H 1 1.63 0.01 . 1 . . . 1 36 LEU HG . 19963 1 299 . 1 1 36 36 LEU HD11 H 1 0.53 0.01 . 2 . . . 1 36 LEU HD11 . 19963 1 300 . 1 1 36 36 LEU HD12 H 1 0.53 0.01 . 2 . . . 1 36 LEU HD12 . 19963 1 301 . 1 1 36 36 LEU HD13 H 1 0.53 0.01 . 2 . . . 1 36 LEU HD13 . 19963 1 302 . 1 1 36 36 LEU HD21 H 1 0.59 0.01 . 2 . . . 1 36 LEU HD21 . 19963 1 303 . 1 1 36 36 LEU HD22 H 1 0.59 0.01 . 2 . . . 1 36 LEU HD22 . 19963 1 304 . 1 1 36 36 LEU HD23 H 1 0.59 0.01 . 2 . . . 1 36 LEU HD23 . 19963 1 305 . 1 1 36 36 LEU CD1 C 13 25.2 0.1 . 2 . . . 1 36 LEU CD1 . 19963 1 306 . 1 1 36 36 LEU CD2 C 13 21.8 0.1 . 2 . . . 1 36 LEU CD2 . 19963 1 307 . 1 1 36 36 LEU N N 15 119.0 0.1 . 1 . . . 1 36 LEU N . 19963 1 308 . 1 1 37 37 THR H H 1 8.12 0.01 . 1 . . . 1 37 THR H . 19963 1 309 . 1 1 37 37 THR HA H 1 4.25 0.01 . 1 . . . 1 37 THR HA . 19963 1 310 . 1 1 37 37 THR HB H 1 4.48 0.01 . 1 . . . 1 37 THR HB . 19963 1 311 . 1 1 37 37 THR HG21 H 1 1.16 0.01 . 1 . . . 1 37 THR HG21 . 19963 1 312 . 1 1 37 37 THR HG22 H 1 1.16 0.01 . 1 . . . 1 37 THR HG22 . 19963 1 313 . 1 1 37 37 THR HG23 H 1 1.16 0.01 . 1 . . . 1 37 THR HG23 . 19963 1 314 . 1 1 37 37 THR CA C 13 59.7 0.1 . 1 . . . 1 37 THR CA . 19963 1 315 . 1 1 37 37 THR CG2 C 13 23.2 0.1 . 1 . . . 1 37 THR CG2 . 19963 1 316 . 1 1 37 37 THR N N 15 113.1 0.1 . 1 . . . 1 37 THR N . 19963 1 317 . 1 1 38 38 PRO HA H 1 4.38 0.01 . 1 . . . 1 38 PRO HA . 19963 1 318 . 1 1 38 38 PRO HB2 H 1 1.93 0.01 . 2 . . . 1 38 PRO HB2 . 19963 1 319 . 1 1 38 38 PRO HB3 H 1 2.37 0.01 . 2 . . . 1 38 PRO HB3 . 19963 1 320 . 1 1 38 38 PRO HG2 H 1 2.07 0.01 . 2 . . . 1 38 PRO HG2 . 19963 1 321 . 1 1 38 38 PRO HG3 H 1 2.20 0.01 . 2 . . . 1 38 PRO HG3 . 19963 1 322 . 1 1 38 38 PRO HD2 H 1 3.66 0.01 . 2 . . . 1 38 PRO HD2 . 19963 1 323 . 1 1 38 38 PRO HD3 H 1 3.91 0.01 . 2 . . . 1 38 PRO HD3 . 19963 1 324 . 1 1 38 38 PRO CA C 13 64.7 0.1 . 1 . . . 1 38 PRO CA . 19963 1 325 . 1 1 38 38 PRO CG C 13 27.8 0.1 . 1 . . . 1 38 PRO CG . 19963 1 326 . 1 1 38 38 PRO CD C 13 50.6 0.1 . 1 . . . 1 38 PRO CD . 19963 1 327 . 1 1 39 39 GLY H H 1 8.82 0.01 . 1 . . . 1 39 GLY H . 19963 1 328 . 1 1 39 39 GLY HA2 H 1 3.67 0.01 . 2 . . . 1 39 GLY HA2 . 19963 1 329 . 1 1 39 39 GLY HA3 H 1 4.28 0.01 . 2 . . . 1 39 GLY HA3 . 19963 1 330 . 1 1 39 39 GLY CA C 13 45.1 0.1 . 1 . . . 1 39 GLY CA . 19963 1 331 . 1 1 39 39 GLY N N 15 113.1 0.1 . 1 . . . 1 39 GLY N . 19963 1 332 . 1 1 40 40 SER H H 1 8.20 0.01 . 1 . . . 1 40 SER H . 19963 1 333 . 1 1 40 40 SER HA H 1 4.52 0.01 . 1 . . . 1 40 SER HA . 19963 1 334 . 1 1 40 40 SER HB2 H 1 3.89 0.01 . 2 . . . 1 40 SER HB2 . 19963 1 335 . 1 1 40 40 SER HB3 H 1 4.36 0.01 . 2 . . . 1 40 SER HB3 . 19963 1 336 . 1 1 40 40 SER CA C 13 59.0 0.1 . 1 . . . 1 40 SER CA . 19963 1 337 . 1 1 40 40 SER CB C 13 63.7 0.1 . 1 . . . 1 40 SER CB . 19963 1 338 . 1 1 40 40 SER N N 15 117.6 0.1 . 1 . . . 1 40 SER N . 19963 1 339 . 1 1 41 41 GLN H H 1 9.15 0.01 . 1 . . . 1 41 GLN H . 19963 1 340 . 1 1 41 41 GLN HA H 1 4.07 0.01 . 1 . . . 1 41 GLN HA . 19963 1 341 . 1 1 41 41 GLN HB2 H 1 0.57 0.01 . 2 . . . 1 41 GLN HB2 . 19963 1 342 . 1 1 41 41 GLN HB3 H 1 0.99 0.01 . 2 . . . 1 41 GLN HB3 . 19963 1 343 . 1 1 41 41 GLN HG2 H 1 2.09 0.01 . 1 . . . 1 41 GLN HG2 . 19963 1 344 . 1 1 41 41 GLN HG3 H 1 2.09 0.01 . 1 . . . 1 41 GLN HG3 . 19963 1 345 . 1 1 41 41 GLN HE21 H 1 7.08 0.01 . 2 . . . 1 41 GLN HE21 . 19963 1 346 . 1 1 41 41 GLN HE22 H 1 7.79 0.01 . 2 . . . 1 41 GLN HE22 . 19963 1 347 . 1 1 41 41 GLN CA C 13 55.1 0.1 . 1 . . . 1 41 GLN CA . 19963 1 348 . 1 1 41 41 GLN CB C 13 30.1 0.1 . 1 . . . 1 41 GLN CB . 19963 1 349 . 1 1 41 41 GLN CG C 13 34.1 0.1 . 1 . . . 1 41 GLN CG . 19963 1 350 . 1 1 41 41 GLN N N 15 120.7 0.1 . 1 . . . 1 41 GLN N . 19963 1 351 . 1 1 42 42 CYS H H 1 7.63 0.01 . 1 . . . 1 42 CYS H . 19963 1 352 . 1 1 42 42 CYS HA H 1 4.53 0.01 . 1 . . . 1 42 CYS HA . 19963 1 353 . 1 1 42 42 CYS HB2 H 1 3.17 0.01 . 2 . . . 1 42 CYS HB2 . 19963 1 354 . 1 1 42 42 CYS HB3 H 1 3.89 0.01 . 2 . . . 1 42 CYS HB3 . 19963 1 355 . 1 1 42 42 CYS CA C 13 53.6 0.1 . 1 . . . 1 42 CYS CA . 19963 1 356 . 1 1 42 42 CYS N N 15 113.3 0.1 . 1 . . . 1 42 CYS N . 19963 1 357 . 1 1 43 43 ASN H H 1 8.84 0.01 . 1 . . . 1 43 ASN H . 19963 1 358 . 1 1 43 43 ASN HA H 1 4.88 0.01 . 1 . . . 1 43 ASN HA . 19963 1 359 . 1 1 43 43 ASN HB2 H 1 2.48 0.01 . 2 . . . 1 43 ASN HB2 . 19963 1 360 . 1 1 43 43 ASN HB3 H 1 2.61 0.01 . 2 . . . 1 43 ASN HB3 . 19963 1 361 . 1 1 43 43 ASN HD21 H 1 7.28 0.01 . 2 . . . 1 43 ASN HD21 . 19963 1 362 . 1 1 43 43 ASN HD22 H 1 8.06 0.01 . 2 . . . 1 43 ASN HD22 . 19963 1 363 . 1 1 43 43 ASN CA C 13 53.0 0.1 . 1 . . . 1 43 ASN CA . 19963 1 364 . 1 1 43 43 ASN N N 15 115.0 0.1 . 1 . . . 1 43 ASN N . 19963 1 365 . 1 1 44 44 TYR H H 1 7.78 0.01 . 1 . . . 1 44 TYR H . 19963 1 366 . 1 1 44 44 TYR HA H 1 4.92 0.01 . 1 . . . 1 44 TYR HA . 19963 1 367 . 1 1 44 44 TYR HB2 H 1 3.00 0.01 . 2 . . . 1 44 TYR HB2 . 19963 1 368 . 1 1 44 44 TYR HB3 H 1 3.11 0.01 . 2 . . . 1 44 TYR HB3 . 19963 1 369 . 1 1 44 44 TYR HD1 H 1 7.11 0.01 . 1 . . . 1 44 TYR HD1 . 19963 1 370 . 1 1 44 44 TYR HD2 H 1 7.11 0.01 . 1 . . . 1 44 TYR HD2 . 19963 1 371 . 1 1 44 44 TYR HE1 H 1 6.90 0.01 . 1 . . . 1 44 TYR HE1 . 19963 1 372 . 1 1 44 44 TYR HE2 H 1 6.90 0.01 . 1 . . . 1 44 TYR HE2 . 19963 1 373 . 1 1 44 44 TYR CA C 13 56.1 0.1 . 1 . . . 1 44 TYR CA . 19963 1 374 . 1 1 44 44 TYR CB C 13 41.0 0.1 . 1 . . . 1 44 TYR CB . 19963 1 375 . 1 1 44 44 TYR N N 15 117.4 0.1 . 1 . . . 1 44 TYR N . 19963 1 376 . 1 1 45 45 GLY H H 1 8.13 0.01 . 1 . . . 1 45 GLY H . 19963 1 377 . 1 1 45 45 GLY HA2 H 1 3.85 0.01 . 2 . . . 1 45 GLY HA2 . 19963 1 378 . 1 1 45 45 GLY HA3 H 1 4.77 0.01 . 2 . . . 1 45 GLY HA3 . 19963 1 379 . 1 1 45 45 GLY CA C 13 44.3 0.1 . 1 . . . 1 45 GLY CA . 19963 1 380 . 1 1 45 45 GLY N N 15 109.7 0.1 . 1 . . . 1 45 GLY N . 19963 1 381 . 1 1 46 46 GLU H H 1 9.24 0.01 . 1 . . . 1 46 GLU H . 19963 1 382 . 1 1 46 46 GLU HA H 1 4.30 0.01 . 1 . . . 1 46 GLU HA . 19963 1 383 . 1 1 46 46 GLU HB2 H 1 2.08 0.01 . 2 . . . 1 46 GLU HB2 . 19963 1 384 . 1 1 46 46 GLU HB3 H 1 2.25 0.01 . 2 . . . 1 46 GLU HB3 . 19963 1 385 . 1 1 46 46 GLU HG2 H 1 2.73 0.01 . 1 . . . 1 46 GLU HG2 . 19963 1 386 . 1 1 46 46 GLU HG3 H 1 2.73 0.01 . 1 . . . 1 46 GLU HG3 . 19963 1 387 . 1 1 46 46 GLU CA C 13 58.5 0.1 . 1 . . . 1 46 GLU CA . 19963 1 388 . 1 1 46 46 GLU CB C 13 29.3 0.1 . 1 . . . 1 46 GLU CB . 19963 1 389 . 1 1 46 46 GLU CG C 13 34.7 0.1 . 1 . . . 1 46 GLU CG . 19963 1 390 . 1 1 46 46 GLU N N 15 120.8 0.1 . 1 . . . 1 46 GLU N . 19963 1 391 . 1 1 47 47 CYS H H 1 8.54 0.01 . 1 . . . 1 47 CYS H . 19963 1 392 . 1 1 47 47 CYS HA H 1 4.86 0.01 . 1 . . . 1 47 CYS HA . 19963 1 393 . 1 1 47 47 CYS HB2 H 1 2.43 0.01 . 2 . . . 1 47 CYS HB2 . 19963 1 394 . 1 1 47 47 CYS HB3 H 1 3.88 0.01 . 2 . . . 1 47 CYS HB3 . 19963 1 395 . 1 1 47 47 CYS CA C 13 57.1 0.1 . 1 . . . 1 47 CYS CA . 19963 1 396 . 1 1 47 47 CYS CB C 13 41.2 0.1 . 1 . . . 1 47 CYS CB . 19963 1 397 . 1 1 47 47 CYS N N 15 112.4 0.1 . 1 . . . 1 47 CYS N . 19963 1 398 . 1 1 48 48 CYS H H 1 7.85 0.01 . 1 . . . 1 48 CYS H . 19963 1 399 . 1 1 48 48 CYS HA H 1 5.17 0.01 . 1 . . . 1 48 CYS HA . 19963 1 400 . 1 1 48 48 CYS HB2 H 1 2.47 0.01 . 2 . . . 1 48 CYS HB2 . 19963 1 401 . 1 1 48 48 CYS HB3 H 1 3.07 0.01 . 2 . . . 1 48 CYS HB3 . 19963 1 402 . 1 1 48 48 CYS CA C 13 54.7 0.1 . 1 . . . 1 48 CYS CA . 19963 1 403 . 1 1 48 48 CYS CB C 13 45.7 0.1 . 1 . . . 1 48 CYS CB . 19963 1 404 . 1 1 48 48 CYS N N 15 123.2 0.1 . 1 . . . 1 48 CYS N . 19963 1 405 . 1 1 49 49 ASP H H 1 9.70 0.01 . 1 . . . 1 49 ASP H . 19963 1 406 . 1 1 49 49 ASP HA H 1 4.93 0.01 . 1 . . . 1 49 ASP HA . 19963 1 407 . 1 1 49 49 ASP HB2 H 1 2.52 0.01 . 2 . . . 1 49 ASP HB2 . 19963 1 408 . 1 1 49 49 ASP HB3 H 1 2.75 0.01 . 2 . . . 1 49 ASP HB3 . 19963 1 409 . 1 1 49 49 ASP CA C 13 53.5 0.1 . 1 . . . 1 49 ASP CA . 19963 1 410 . 1 1 49 49 ASP CB C 13 42.4 0.1 . 1 . . . 1 49 ASP CB . 19963 1 411 . 1 1 49 49 ASP N N 15 127.7 0.1 . 1 . . . 1 49 ASP N . 19963 1 412 . 1 1 50 50 GLN H H 1 9.50 0.01 . 1 . . . 1 50 GLN H . 19963 1 413 . 1 1 50 50 GLN HA H 1 3.95 0.01 . 1 . . . 1 50 GLN HA . 19963 1 414 . 1 1 50 50 GLN HB2 H 1 2.05 0.01 . 2 . . . 1 50 GLN HB2 . 19963 1 415 . 1 1 50 50 GLN HB3 H 1 2.18 0.01 . 2 . . . 1 50 GLN HB3 . 19963 1 416 . 1 1 50 50 GLN HG2 H 1 2.31 0.01 . 2 . . . 1 50 GLN HG2 . 19963 1 417 . 1 1 50 50 GLN HG3 H 1 2.45 0.01 . 2 . . . 1 50 GLN HG3 . 19963 1 418 . 1 1 50 50 GLN HE21 H 1 6.87 0.01 . 2 . . . 1 50 GLN HE21 . 19963 1 419 . 1 1 50 50 GLN HE22 H 1 7.58 0.01 . 2 . . . 1 50 GLN HE22 . 19963 1 420 . 1 1 50 50 GLN CA C 13 56.8 0.1 . 1 . . . 1 50 GLN CA . 19963 1 421 . 1 1 50 50 GLN CB C 13 26.5 0.1 . 1 . . . 1 50 GLN CB . 19963 1 422 . 1 1 50 50 GLN CG C 13 33.9 0.1 . 1 . . . 1 50 GLN CG . 19963 1 423 . 1 1 50 50 GLN N N 15 126.8 0.1 . 1 . . . 1 50 GLN N . 19963 1 424 . 1 1 50 50 GLN NE2 N 15 112.5 0.1 . 1 . . . 1 50 GLN NE2 . 19963 1 425 . 1 1 51 51 CYS H H 1 8.66 0.01 . 1 . . . 1 51 CYS H . 19963 1 426 . 1 1 51 51 CYS HA H 1 4.64 0.01 . 1 . . . 1 51 CYS HA . 19963 1 427 . 1 1 51 51 CYS HB2 H 1 3.31 0.01 . 2 . . . 1 51 CYS HB2 . 19963 1 428 . 1 1 51 51 CYS HB3 H 1 3.78 0.01 . 2 . . . 1 51 CYS HB3 . 19963 1 429 . 1 1 51 51 CYS CB C 13 43.2 0.1 . 1 . . . 1 51 CYS CB . 19963 1 430 . 1 1 51 51 CYS N N 15 105.8 0.1 . 1 . . . 1 51 CYS N . 19963 1 431 . 1 1 52 52 ARG H H 1 7.98 0.01 . 1 . . . 1 52 ARG H . 19963 1 432 . 1 1 52 52 ARG HA H 1 4.68 0.01 . 1 . . . 1 52 ARG HA . 19963 1 433 . 1 1 52 52 ARG HB2 H 1 1.74 0.01 . 2 . . . 1 52 ARG HB2 . 19963 1 434 . 1 1 52 52 ARG HB3 H 1 1.94 0.01 . 2 . . . 1 52 ARG HB3 . 19963 1 435 . 1 1 52 52 ARG HG2 H 1 1.68 0.01 . 2 . . . 1 52 ARG HG2 . 19963 1 436 . 1 1 52 52 ARG HG3 H 1 1.74 0.01 . 2 . . . 1 52 ARG HG3 . 19963 1 437 . 1 1 52 52 ARG HD2 H 1 3.19 0.01 . 2 . . . 1 52 ARG HD2 . 19963 1 438 . 1 1 52 52 ARG HD3 H 1 3.23 0.01 . 2 . . . 1 52 ARG HD3 . 19963 1 439 . 1 1 52 52 ARG HE H 1 7.14 0.01 . 1 . . . 1 52 ARG HE . 19963 1 440 . 1 1 52 52 ARG HH11 H 1 6.60 0.01 . 1 . . . 1 52 ARG HH11 . 19963 1 441 . 1 1 52 52 ARG HH12 H 1 6.60 0.01 . 1 . . . 1 52 ARG HH12 . 19963 1 442 . 1 1 52 52 ARG HH21 H 1 6.60 0.01 . 1 . . . 1 52 ARG HH21 . 19963 1 443 . 1 1 52 52 ARG HH22 H 1 6.60 0.01 . 1 . . . 1 52 ARG HH22 . 19963 1 444 . 1 1 52 52 ARG CA C 13 55.3 0.1 . 1 . . . 1 52 ARG CA . 19963 1 445 . 1 1 52 52 ARG CB C 13 33.1 0.1 . 1 . . . 1 52 ARG CB . 19963 1 446 . 1 1 52 52 ARG CG C 13 26.8 0.1 . 1 . . . 1 52 ARG CG . 19963 1 447 . 1 1 52 52 ARG CD C 13 42.5 0.1 . 1 . . . 1 52 ARG CD . 19963 1 448 . 1 1 52 52 ARG N N 15 121.0 0.1 . 1 . . . 1 52 ARG N . 19963 1 449 . 1 1 53 53 PHE H H 1 8.40 0.01 . 1 . . . 1 53 PHE H . 19963 1 450 . 1 1 53 53 PHE HA H 1 5.04 0.01 . 1 . . . 1 53 PHE HA . 19963 1 451 . 1 1 53 53 PHE HB2 H 1 2.66 0.01 . 2 . . . 1 53 PHE HB2 . 19963 1 452 . 1 1 53 53 PHE HB3 H 1 3.05 0.01 . 2 . . . 1 53 PHE HB3 . 19963 1 453 . 1 1 53 53 PHE HD1 H 1 6.96 0.01 . 1 . . . 1 53 PHE HD1 . 19963 1 454 . 1 1 53 53 PHE HD2 H 1 6.96 0.01 . 1 . . . 1 53 PHE HD2 . 19963 1 455 . 1 1 53 53 PHE HE1 H 1 7.21 0.01 . 1 . . . 1 53 PHE HE1 . 19963 1 456 . 1 1 53 53 PHE HE2 H 1 7.21 0.01 . 1 . . . 1 53 PHE HE2 . 19963 1 457 . 1 1 53 53 PHE CA C 13 56.1 0.1 . 1 . . . 1 53 PHE CA . 19963 1 458 . 1 1 53 53 PHE CB C 13 38.2 0.1 . 1 . . . 1 53 PHE CB . 19963 1 459 . 1 1 53 53 PHE N N 15 120.3 0.1 . 1 . . . 1 53 PHE N . 19963 1 460 . 1 1 54 54 LYS H H 1 8.53 0.01 . 1 . . . 1 54 LYS H . 19963 1 461 . 1 1 54 54 LYS HA H 1 4.26 0.01 . 1 . . . 1 54 LYS HA . 19963 1 462 . 1 1 54 54 LYS HB2 H 1 1.87 0.01 . 1 . . . 1 54 LYS HB2 . 19963 1 463 . 1 1 54 54 LYS HB3 H 1 1.87 0.01 . 1 . . . 1 54 LYS HB3 . 19963 1 464 . 1 1 54 54 LYS HG2 H 1 1.15 0.01 . 2 . . . 1 54 LYS HG2 . 19963 1 465 . 1 1 54 54 LYS HG3 H 1 1.63 0.01 . 2 . . . 1 54 LYS HG3 . 19963 1 466 . 1 1 54 54 LYS HD2 H 1 2.00 0.01 . 1 . . . 1 54 LYS HD2 . 19963 1 467 . 1 1 54 54 LYS HD3 H 1 2.00 0.01 . 1 . . . 1 54 LYS HD3 . 19963 1 468 . 1 1 54 54 LYS HE2 H 1 2.90 0.01 . 1 . . . 1 54 LYS HE2 . 19963 1 469 . 1 1 54 54 LYS HE3 H 1 2.90 0.01 . 1 . . . 1 54 LYS HE3 . 19963 1 470 . 1 1 54 54 LYS HZ1 H 1 7.69 0.01 . 1 . . . 1 54 LYS HZ1 . 19963 1 471 . 1 1 54 54 LYS HZ2 H 1 7.69 0.01 . 1 . . . 1 54 LYS HZ2 . 19963 1 472 . 1 1 54 54 LYS HZ3 H 1 7.69 0.01 . 1 . . . 1 54 LYS HZ3 . 19963 1 473 . 1 1 54 54 LYS CA C 13 57.5 0.1 . 1 . . . 1 54 LYS CA . 19963 1 474 . 1 1 54 54 LYS CB C 13 34.2 0.1 . 1 . . . 1 54 LYS CB . 19963 1 475 . 1 1 54 54 LYS CG C 13 27.9 0.1 . 1 . . . 1 54 LYS CG . 19963 1 476 . 1 1 54 54 LYS CD C 13 30.7 0.1 . 1 . . . 1 54 LYS CD . 19963 1 477 . 1 1 54 54 LYS CE C 13 42.2 0.1 . 1 . . . 1 54 LYS CE . 19963 1 478 . 1 1 54 54 LYS N N 15 123.3 0.1 . 1 . . . 1 54 LYS N . 19963 1 479 . 1 1 55 55 LYS H H 1 8.44 0.01 . 1 . . . 1 55 LYS H . 19963 1 480 . 1 1 55 55 LYS HA H 1 4.11 0.01 . 1 . . . 1 55 LYS HA . 19963 1 481 . 1 1 55 55 LYS HB2 H 1 1.76 0.01 . 2 . . . 1 55 LYS HB2 . 19963 1 482 . 1 1 55 55 LYS HB3 H 1 1.79 0.01 . 2 . . . 1 55 LYS HB3 . 19963 1 483 . 1 1 55 55 LYS HG2 H 1 1.56 0.01 . 2 . . . 1 55 LYS HG2 . 19963 1 484 . 1 1 55 55 LYS HG3 H 1 1.63 0.01 . 2 . . . 1 55 LYS HG3 . 19963 1 485 . 1 1 55 55 LYS HD2 H 1 1.75 0.01 . 1 . . . 1 55 LYS HD2 . 19963 1 486 . 1 1 55 55 LYS HD3 H 1 1.75 0.01 . 1 . . . 1 55 LYS HD3 . 19963 1 487 . 1 1 55 55 LYS HE2 H 1 3.07 0.01 . 1 . . . 1 55 LYS HE2 . 19963 1 488 . 1 1 55 55 LYS HE3 H 1 3.07 0.01 . 1 . . . 1 55 LYS HE3 . 19963 1 489 . 1 1 55 55 LYS CA C 13 56.5 0.1 . 1 . . . 1 55 LYS CA . 19963 1 490 . 1 1 55 55 LYS CB C 13 33.3 0.1 . 1 . . . 1 55 LYS CB . 19963 1 491 . 1 1 55 55 LYS CG C 13 24.6 0.1 . 1 . . . 1 55 LYS CG . 19963 1 492 . 1 1 55 55 LYS CD C 13 29.1 0.1 . 1 . . . 1 55 LYS CD . 19963 1 493 . 1 1 55 55 LYS CE C 13 41.8 0.1 . 1 . . . 1 55 LYS CE . 19963 1 494 . 1 1 55 55 LYS N N 15 119.4 0.1 . 1 . . . 1 55 LYS N . 19963 1 495 . 1 1 56 56 ALA H H 1 8.93 0.01 . 1 . . . 1 56 ALA H . 19963 1 496 . 1 1 56 56 ALA HA H 1 3.93 0.01 . 1 . . . 1 56 ALA HA . 19963 1 497 . 1 1 56 56 ALA HB1 H 1 1.31 0.01 . 1 . . . 1 56 ALA HB1 . 19963 1 498 . 1 1 56 56 ALA HB2 H 1 1.31 0.01 . 1 . . . 1 56 ALA HB2 . 19963 1 499 . 1 1 56 56 ALA HB3 H 1 1.31 0.01 . 1 . . . 1 56 ALA HB3 . 19963 1 500 . 1 1 56 56 ALA CA C 13 52.9 0.1 . 1 . . . 1 56 ALA CA . 19963 1 501 . 1 1 56 56 ALA CB C 13 18.1 0.1 . 1 . . . 1 56 ALA CB . 19963 1 502 . 1 1 56 56 ALA N N 15 126.7 0.1 . 1 . . . 1 56 ALA N . 19963 1 503 . 1 1 57 57 GLY H H 1 8.46 0.01 . 1 . . . 1 57 GLY H . 19963 1 504 . 1 1 57 57 GLY HA2 H 1 3.48 0.01 . 2 . . . 1 57 GLY HA2 . 19963 1 505 . 1 1 57 57 GLY HA3 H 1 4.32 0.01 . 2 . . . 1 57 GLY HA3 . 19963 1 506 . 1 1 57 57 GLY CA C 13 45.1 0.1 . 1 . . . 1 57 GLY CA . 19963 1 507 . 1 1 57 57 GLY N N 15 109.3 0.1 . 1 . . . 1 57 GLY N . 19963 1 508 . 1 1 58 58 THR H H 1 7.66 0.01 . 1 . . . 1 58 THR H . 19963 1 509 . 1 1 58 58 THR HA H 1 4.26 0.01 . 1 . . . 1 58 THR HA . 19963 1 510 . 1 1 58 58 THR HB H 1 3.78 0.01 . 1 . . . 1 58 THR HB . 19963 1 511 . 1 1 58 58 THR HG21 H 1 1.37 0.01 . 1 . . . 1 58 THR HG21 . 19963 1 512 . 1 1 58 58 THR HG22 H 1 1.37 0.01 . 1 . . . 1 58 THR HG22 . 19963 1 513 . 1 1 58 58 THR HG23 H 1 1.37 0.01 . 1 . . . 1 58 THR HG23 . 19963 1 514 . 1 1 58 58 THR CA C 13 63.3 0.1 . 1 . . . 1 58 THR CA . 19963 1 515 . 1 1 58 58 THR CB C 13 69.6 0.1 . 1 . . . 1 58 THR CB . 19963 1 516 . 1 1 58 58 THR CG2 C 13 21.7 0.1 . 1 . . . 1 58 THR CG2 . 19963 1 517 . 1 1 58 58 THR N N 15 117.2 0.1 . 1 . . . 1 58 THR N . 19963 1 518 . 1 1 59 59 VAL H H 1 9.19 0.01 . 1 . . . 1 59 VAL H . 19963 1 519 . 1 1 59 59 VAL HA H 1 3.90 0.01 . 1 . . . 1 59 VAL HA . 19963 1 520 . 1 1 59 59 VAL HB H 1 2.06 0.01 . 1 . . . 1 59 VAL HB . 19963 1 521 . 1 1 59 59 VAL HG11 H 1 0.86 0.01 . 2 . . . 1 59 VAL HG11 . 19963 1 522 . 1 1 59 59 VAL HG12 H 1 0.86 0.01 . 2 . . . 1 59 VAL HG12 . 19963 1 523 . 1 1 59 59 VAL HG13 H 1 0.86 0.01 . 2 . . . 1 59 VAL HG13 . 19963 1 524 . 1 1 59 59 VAL HG21 H 1 1.05 0.01 . 2 . . . 1 59 VAL HG21 . 19963 1 525 . 1 1 59 59 VAL HG22 H 1 1.05 0.01 . 2 . . . 1 59 VAL HG22 . 19963 1 526 . 1 1 59 59 VAL HG23 H 1 1.05 0.01 . 2 . . . 1 59 VAL HG23 . 19963 1 527 . 1 1 59 59 VAL CA C 13 64.4 0.1 . 1 . . . 1 59 VAL CA . 19963 1 528 . 1 1 59 59 VAL CB C 13 31.9 0.1 . 1 . . . 1 59 VAL CB . 19963 1 529 . 1 1 59 59 VAL CG1 C 13 20.8 0.1 . 2 . . . 1 59 VAL CG1 . 19963 1 530 . 1 1 59 59 VAL CG2 C 13 22.6 0.1 . 2 . . . 1 59 VAL CG2 . 19963 1 531 . 1 1 59 59 VAL N N 15 130.4 0.1 . 1 . . . 1 59 VAL N . 19963 1 532 . 1 1 60 60 CYS H H 1 9.13 0.01 . 1 . . . 1 60 CYS H . 19963 1 533 . 1 1 60 60 CYS HA H 1 5.05 0.01 . 1 . . . 1 60 CYS HA . 19963 1 534 . 1 1 60 60 CYS HB2 H 1 3.01 0.01 . 2 . . . 1 60 CYS HB2 . 19963 1 535 . 1 1 60 60 CYS HB3 H 1 3.13 0.01 . 2 . . . 1 60 CYS HB3 . 19963 1 536 . 1 1 60 60 CYS CA C 13 54.4 0.1 . 1 . . . 1 60 CYS CA . 19963 1 537 . 1 1 60 60 CYS CB C 13 43.0 0.1 . 1 . . . 1 60 CYS CB . 19963 1 538 . 1 1 60 60 CYS N N 15 121.8 0.1 . 1 . . . 1 60 CYS N . 19963 1 539 . 1 1 61 61 ARG H H 1 7.58 0.01 . 1 . . . 1 61 ARG H . 19963 1 540 . 1 1 61 61 ARG HA H 1 4.36 0.01 . 1 . . . 1 61 ARG HA . 19963 1 541 . 1 1 61 61 ARG HB2 H 1 1.65 0.01 . 2 . . . 1 61 ARG HB2 . 19963 1 542 . 1 1 61 61 ARG HB3 H 1 1.80 0.01 . 2 . . . 1 61 ARG HB3 . 19963 1 543 . 1 1 61 61 ARG HG2 H 1 1.38 0.01 . 2 . . . 1 61 ARG HG2 . 19963 1 544 . 1 1 61 61 ARG HG3 H 1 1.52 0.01 . 2 . . . 1 61 ARG HG3 . 19963 1 545 . 1 1 61 61 ARG HD2 H 1 2.75 0.01 . 2 . . . 1 61 ARG HD2 . 19963 1 546 . 1 1 61 61 ARG HD3 H 1 3.05 0.01 . 2 . . . 1 61 ARG HD3 . 19963 1 547 . 1 1 61 61 ARG HE H 1 6.75 0.01 . 1 . . . 1 61 ARG HE . 19963 1 548 . 1 1 61 61 ARG HH11 H 1 5.98 0.01 . 1 . . . 1 61 ARG HH11 . 19963 1 549 . 1 1 61 61 ARG HH12 H 1 5.98 0.01 . 1 . . . 1 61 ARG HH12 . 19963 1 550 . 1 1 61 61 ARG HH21 H 1 5.98 0.01 . 1 . . . 1 61 ARG HH21 . 19963 1 551 . 1 1 61 61 ARG HH22 H 1 5.98 0.01 . 1 . . . 1 61 ARG HH22 . 19963 1 552 . 1 1 61 61 ARG N N 15 124.1 0.1 . 1 . . . 1 61 ARG N . 19963 1 553 . 1 1 62 62 ILE H H 1 8.49 0.01 . 1 . . . 1 62 ILE H . 19963 1 554 . 1 1 62 62 ILE HA H 1 4.09 0.01 . 1 . . . 1 62 ILE HA . 19963 1 555 . 1 1 62 62 ILE HB H 1 1.74 0.01 . 1 . . . 1 62 ILE HB . 19963 1 556 . 1 1 62 62 ILE HG12 H 1 1.08 0.01 . 2 . . . 1 62 ILE HG12 . 19963 1 557 . 1 1 62 62 ILE HG13 H 1 1.38 0.01 . 2 . . . 1 62 ILE HG13 . 19963 1 558 . 1 1 62 62 ILE HG21 H 1 0.89 0.01 . 1 . . . 1 62 ILE HG21 . 19963 1 559 . 1 1 62 62 ILE HG22 H 1 0.89 0.01 . 1 . . . 1 62 ILE HG22 . 19963 1 560 . 1 1 62 62 ILE HG23 H 1 0.89 0.01 . 1 . . . 1 62 ILE HG23 . 19963 1 561 . 1 1 62 62 ILE HD11 H 1 0.81 0.01 . 1 . . . 1 62 ILE HD11 . 19963 1 562 . 1 1 62 62 ILE HD12 H 1 0.81 0.01 . 1 . . . 1 62 ILE HD12 . 19963 1 563 . 1 1 62 62 ILE HD13 H 1 0.81 0.01 . 1 . . . 1 62 ILE HD13 . 19963 1 564 . 1 1 62 62 ILE CA C 13 60.3 0.1 . 1 . . . 1 62 ILE CA . 19963 1 565 . 1 1 62 62 ILE CB C 13 38.7 0.1 . 1 . . . 1 62 ILE CB . 19963 1 566 . 1 1 62 62 ILE CG1 C 13 27.4 0.1 . 1 . . . 1 62 ILE CG1 . 19963 1 567 . 1 1 62 62 ILE CG2 C 13 17.4 0.1 . 1 . . . 1 62 ILE CG2 . 19963 1 568 . 1 1 62 62 ILE CD1 C 13 12.8 0.1 . 1 . . . 1 62 ILE CD1 . 19963 1 569 . 1 1 62 62 ILE N N 15 126.2 0.1 . 1 . . . 1 62 ILE N . 19963 1 570 . 1 1 63 63 ALA H H 1 8.10 0.01 . 1 . . . 1 63 ALA H . 19963 1 571 . 1 1 63 63 ALA HA H 1 4.31 0.01 . 1 . . . 1 63 ALA HA . 19963 1 572 . 1 1 63 63 ALA HB1 H 1 1.29 0.01 . 1 . . . 1 63 ALA HB1 . 19963 1 573 . 1 1 63 63 ALA HB2 H 1 1.29 0.01 . 1 . . . 1 63 ALA HB2 . 19963 1 574 . 1 1 63 63 ALA HB3 H 1 1.29 0.01 . 1 . . . 1 63 ALA HB3 . 19963 1 575 . 1 1 63 63 ALA CA C 13 51.9 0.1 . 1 . . . 1 63 ALA CA . 19963 1 576 . 1 1 63 63 ALA CB C 13 20.6 0.1 . 1 . . . 1 63 ALA CB . 19963 1 577 . 1 1 63 63 ALA N N 15 129.4 0.1 . 1 . . . 1 63 ALA N . 19963 1 578 . 1 1 64 64 ARG H H 1 8.14 0.01 . 1 . . . 1 64 ARG H . 19963 1 579 . 1 1 64 64 ARG HA H 1 4.29 0.01 . 1 . . . 1 64 ARG HA . 19963 1 580 . 1 1 64 64 ARG HB2 H 1 1.80 0.01 . 2 . . . 1 64 ARG HB2 . 19963 1 581 . 1 1 64 64 ARG HB3 H 1 1.89 0.01 . 2 . . . 1 64 ARG HB3 . 19963 1 582 . 1 1 64 64 ARG HG2 H 1 1.65 0.01 . 2 . . . 1 64 ARG HG2 . 19963 1 583 . 1 1 64 64 ARG HG3 H 1 1.70 0.01 . 2 . . . 1 64 ARG HG3 . 19963 1 584 . 1 1 64 64 ARG HD2 H 1 3.24 0.01 . 1 . . . 1 64 ARG HD2 . 19963 1 585 . 1 1 64 64 ARG HD3 H 1 3.24 0.01 . 1 . . . 1 64 ARG HD3 . 19963 1 586 . 1 1 64 64 ARG HE H 1 7.23 0.01 . 1 . . . 1 64 ARG HE . 19963 1 587 . 1 1 64 64 ARG CA C 13 56.2 0.1 . 1 . . . 1 64 ARG CA . 19963 1 588 . 1 1 64 64 ARG CB C 13 30.5 0.1 . 1 . . . 1 64 ARG CB . 19963 1 589 . 1 1 64 64 ARG CG C 13 27.0 0.1 . 1 . . . 1 64 ARG CG . 19963 1 590 . 1 1 64 64 ARG CD C 13 43.2 0.1 . 1 . . . 1 64 ARG CD . 19963 1 591 . 1 1 64 64 ARG N N 15 120.5 0.1 . 1 . . . 1 64 ARG N . 19963 1 592 . 1 1 65 65 GLY H H 1 8.04 0.01 . 1 . . . 1 65 GLY H . 19963 1 593 . 1 1 65 65 GLY HA2 H 1 3.56 0.01 . 2 . . . 1 65 GLY HA2 . 19963 1 594 . 1 1 65 65 GLY HA3 H 1 3.71 0.01 . 2 . . . 1 65 GLY HA3 . 19963 1 595 . 1 1 65 65 GLY CA C 13 45.1 0.1 . 1 . . . 1 65 GLY CA . 19963 1 596 . 1 1 65 65 GLY N N 15 110.5 0.1 . 1 . . . 1 65 GLY N . 19963 1 597 . 1 1 66 66 ASP H H 1 8.38 0.01 . 1 . . . 1 66 ASP H . 19963 1 598 . 1 1 66 66 ASP HA H 1 4.61 0.01 . 1 . . . 1 66 ASP HA . 19963 1 599 . 1 1 66 66 ASP HB2 H 1 2.76 0.01 . 2 . . . 1 66 ASP HB2 . 19963 1 600 . 1 1 66 66 ASP HB3 H 1 2.84 0.01 . 2 . . . 1 66 ASP HB3 . 19963 1 601 . 1 1 66 66 ASP CA C 13 53.3 0.1 . 1 . . . 1 66 ASP CA . 19963 1 602 . 1 1 66 66 ASP CB C 13 37.6 0.1 . 1 . . . 1 66 ASP CB . 19963 1 603 . 1 1 66 66 ASP N N 15 120.7 0.1 . 1 . . . 1 66 ASP N . 19963 1 604 . 1 1 67 67 TRP H H 1 7.95 0.01 . 1 . . . 1 67 TRP H . 19963 1 605 . 1 1 67 67 TRP HA H 1 4.76 0.01 . 1 . . . 1 67 TRP HA . 19963 1 606 . 1 1 67 67 TRP HB2 H 1 3.35 0.01 . 2 . . . 1 67 TRP HB2 . 19963 1 607 . 1 1 67 67 TRP HB3 H 1 3.44 0.01 . 2 . . . 1 67 TRP HB3 . 19963 1 608 . 1 1 67 67 TRP HD1 H 1 7.31 0.01 . 1 . . . 1 67 TRP HD1 . 19963 1 609 . 1 1 67 67 TRP HE1 H 1 10.18 0.01 . 1 . . . 1 67 TRP HE1 . 19963 1 610 . 1 1 67 67 TRP HE3 H 1 7.70 0.01 . 1 . . . 1 67 TRP HE3 . 19963 1 611 . 1 1 67 67 TRP HZ2 H 1 7.51 0.01 . 1 . . . 1 67 TRP HZ2 . 19963 1 612 . 1 1 67 67 TRP HZ3 H 1 7.21 0.01 . 1 . . . 1 67 TRP HZ3 . 19963 1 613 . 1 1 67 67 TRP HH2 H 1 7.28 0.01 . 1 . . . 1 67 TRP HH2 . 19963 1 614 . 1 1 67 67 TRP CA C 13 57.2 0.1 . 1 . . . 1 67 TRP CA . 19963 1 615 . 1 1 67 67 TRP CB C 13 29.1 0.1 . 1 . . . 1 67 TRP CB . 19963 1 616 . 1 1 67 67 TRP N N 15 120.1 0.1 . 1 . . . 1 67 TRP N . 19963 1 617 . 1 1 67 67 TRP NE1 N 15 129.6 0.1 . 1 . . . 1 67 TRP NE1 . 19963 1 618 . 1 1 68 68 ASN H H 1 8.18 0.01 . 1 . . . 1 68 ASN H . 19963 1 619 . 1 1 68 68 ASN HA H 1 4.79 0.01 . 1 . . . 1 68 ASN HA . 19963 1 620 . 1 1 68 68 ASN HB2 H 1 2.63 0.01 . 2 . . . 1 68 ASN HB2 . 19963 1 621 . 1 1 68 68 ASN HB3 H 1 2.88 0.01 . 2 . . . 1 68 ASN HB3 . 19963 1 622 . 1 1 68 68 ASN HD21 H 1 6.95 0.01 . 2 . . . 1 68 ASN HD21 . 19963 1 623 . 1 1 68 68 ASN HD22 H 1 7.59 0.01 . 2 . . . 1 68 ASN HD22 . 19963 1 624 . 1 1 68 68 ASN CA C 13 52.8 0.1 . 1 . . . 1 68 ASN CA . 19963 1 625 . 1 1 68 68 ASN CB C 13 39.3 0.1 . 1 . . . 1 68 ASN CB . 19963 1 626 . 1 1 68 68 ASN N N 15 118.4 0.1 . 1 . . . 1 68 ASN N . 19963 1 627 . 1 1 68 68 ASN ND2 N 15 112.8 0.1 . 1 . . . 1 68 ASN ND2 . 19963 1 628 . 1 1 69 69 ASP H H 1 8.13 0.01 . 1 . . . 1 69 ASP H . 19963 1 629 . 1 1 69 69 ASP HA H 1 4.62 0.01 . 1 . . . 1 69 ASP HA . 19963 1 630 . 1 1 69 69 ASP HB2 H 1 2.56 0.01 . 2 . . . 1 69 ASP HB2 . 19963 1 631 . 1 1 69 69 ASP HB3 H 1 2.68 0.01 . 2 . . . 1 69 ASP HB3 . 19963 1 632 . 1 1 69 69 ASP CA C 13 53.2 0.1 . 1 . . . 1 69 ASP CA . 19963 1 633 . 1 1 69 69 ASP CB C 13 38.0 0.1 . 1 . . . 1 69 ASP CB . 19963 1 634 . 1 1 69 69 ASP N N 15 118.5 0.1 . 1 . . . 1 69 ASP N . 19963 1 635 . 1 1 70 70 ASP H H 1 8.14 0.01 . 1 . . . 1 70 ASP H . 19963 1 636 . 1 1 70 70 ASP HA H 1 5.10 0.01 . 1 . . . 1 70 ASP HA . 19963 1 637 . 1 1 70 70 ASP HB2 H 1 2.36 0.01 . 2 . . . 1 70 ASP HB2 . 19963 1 638 . 1 1 70 70 ASP HB3 H 1 2.90 0.01 . 2 . . . 1 70 ASP HB3 . 19963 1 639 . 1 1 70 70 ASP CA C 13 52.5 0.1 . 1 . . . 1 70 ASP CA . 19963 1 640 . 1 1 70 70 ASP CB C 13 42.6 0.1 . 1 . . . 1 70 ASP CB . 19963 1 641 . 1 1 70 70 ASP N N 15 120.5 0.1 . 1 . . . 1 70 ASP N . 19963 1 642 . 1 1 71 71 TYR H H 1 8.45 0.01 . 1 . . . 1 71 TYR H . 19963 1 643 . 1 1 71 71 TYR HA H 1 5.21 0.01 . 1 . . . 1 71 TYR HA . 19963 1 644 . 1 1 71 71 TYR HB2 H 1 2.66 0.01 . 1 . . . 1 71 TYR HB2 . 19963 1 645 . 1 1 71 71 TYR HB3 H 1 2.66 0.01 . 1 . . . 1 71 TYR HB3 . 19963 1 646 . 1 1 71 71 TYR HD1 H 1 6.96 0.01 . 1 . . . 1 71 TYR HD1 . 19963 1 647 . 1 1 71 71 TYR HD2 H 1 6.96 0.01 . 1 . . . 1 71 TYR HD2 . 19963 1 648 . 1 1 71 71 TYR HE1 H 1 6.79 0.01 . 1 . . . 1 71 TYR HE1 . 19963 1 649 . 1 1 71 71 TYR HE2 H 1 6.79 0.01 . 1 . . . 1 71 TYR HE2 . 19963 1 650 . 1 1 71 71 TYR CA C 13 56.3 0.1 . 1 . . . 1 71 TYR CA . 19963 1 651 . 1 1 71 71 TYR CB C 13 42.2 0.1 . 1 . . . 1 71 TYR CB . 19963 1 652 . 1 1 71 71 TYR N N 15 118.9 0.1 . 1 . . . 1 71 TYR N . 19963 1 653 . 1 1 72 72 CYS H H 1 9.33 0.01 . 1 . . . 1 72 CYS H . 19963 1 654 . 1 1 72 72 CYS HA H 1 4.90 0.01 . 1 . . . 1 72 CYS HA . 19963 1 655 . 1 1 72 72 CYS HB2 H 1 2.54 0.01 . 2 . . . 1 72 CYS HB2 . 19963 1 656 . 1 1 72 72 CYS HB3 H 1 3.98 0.01 . 2 . . . 1 72 CYS HB3 . 19963 1 657 . 1 1 72 72 CYS CA C 13 53.4 0.1 . 1 . . . 1 72 CYS CA . 19963 1 658 . 1 1 72 72 CYS CB C 13 37.2 0.1 . 1 . . . 1 72 CYS CB . 19963 1 659 . 1 1 72 72 CYS N N 15 119.8 0.1 . 1 . . . 1 72 CYS N . 19963 1 660 . 1 1 73 73 THR H H 1 9.98 0.01 . 1 . . . 1 73 THR H . 19963 1 661 . 1 1 73 73 THR HA H 1 4.44 0.01 . 1 . . . 1 73 THR HA . 19963 1 662 . 1 1 73 73 THR HB H 1 4.47 0.01 . 1 . . . 1 73 THR HB . 19963 1 663 . 1 1 73 73 THR HG21 H 1 1.42 0.01 . 1 . . . 1 73 THR HG21 . 19963 1 664 . 1 1 73 73 THR HG22 H 1 1.42 0.01 . 1 . . . 1 73 THR HG22 . 19963 1 665 . 1 1 73 73 THR HG23 H 1 1.42 0.01 . 1 . . . 1 73 THR HG23 . 19963 1 666 . 1 1 73 73 THR CA C 13 62.3 0.1 . 1 . . . 1 73 THR CA . 19963 1 667 . 1 1 73 73 THR CB C 13 71.3 0.1 . 1 . . . 1 73 THR CB . 19963 1 668 . 1 1 73 73 THR CG2 C 13 21.2 0.1 . 1 . . . 1 73 THR CG2 . 19963 1 669 . 1 1 73 73 THR N N 15 112.7 0.1 . 1 . . . 1 73 THR N . 19963 1 670 . 1 1 74 74 GLY H H 1 8.53 0.01 . 1 . . . 1 74 GLY H . 19963 1 671 . 1 1 74 74 GLY HA2 H 1 4.31 0.01 . 2 . . . 1 74 GLY HA2 . 19963 1 672 . 1 1 74 74 GLY HA3 H 1 4.44 0.01 . 2 . . . 1 74 GLY HA3 . 19963 1 673 . 1 1 74 74 GLY CA C 13 45.3 0.1 . 1 . . . 1 74 GLY CA . 19963 1 674 . 1 1 74 74 GLY N N 15 111.5 0.1 . 1 . . . 1 74 GLY N . 19963 1 675 . 1 1 75 75 LYS H H 1 7.88 0.01 . 1 . . . 1 75 LYS H . 19963 1 676 . 1 1 75 75 LYS HA H 1 4.09 0.01 . 1 . . . 1 75 LYS HA . 19963 1 677 . 1 1 75 75 LYS HB2 H 1 1.44 0.01 . 2 . . . 1 75 LYS HB2 . 19963 1 678 . 1 1 75 75 LYS HB3 H 1 1.89 0.01 . 2 . . . 1 75 LYS HB3 . 19963 1 679 . 1 1 75 75 LYS HG2 H 1 1.24 0.01 . 1 . . . 1 75 LYS HG2 . 19963 1 680 . 1 1 75 75 LYS HG3 H 1 1.24 0.01 . 1 . . . 1 75 LYS HG3 . 19963 1 681 . 1 1 75 75 LYS HD2 H 1 1.64 0.01 . 2 . . . 1 75 LYS HD2 . 19963 1 682 . 1 1 75 75 LYS HD3 H 1 1.71 0.01 . 2 . . . 1 75 LYS HD3 . 19963 1 683 . 1 1 75 75 LYS HE2 H 1 3.01 0.01 . 1 . . . 1 75 LYS HE2 . 19963 1 684 . 1 1 75 75 LYS HE3 H 1 3.01 0.01 . 1 . . . 1 75 LYS HE3 . 19963 1 685 . 1 1 75 75 LYS HZ1 H 1 7.59 0.01 . 1 . . . 1 75 LYS HZ1 . 19963 1 686 . 1 1 75 75 LYS HZ2 H 1 7.59 0.01 . 1 . . . 1 75 LYS HZ2 . 19963 1 687 . 1 1 75 75 LYS HZ3 H 1 7.59 0.01 . 1 . . . 1 75 LYS HZ3 . 19963 1 688 . 1 1 75 75 LYS CA C 13 55.1 0.1 . 1 . . . 1 75 LYS CA . 19963 1 689 . 1 1 75 75 LYS CB C 13 34.2 0.1 . 1 . . . 1 75 LYS CB . 19963 1 690 . 1 1 75 75 LYS CG C 13 24.3 0.1 . 1 . . . 1 75 LYS CG . 19963 1 691 . 1 1 75 75 LYS CD C 13 29.1 0.1 . 1 . . . 1 75 LYS CD . 19963 1 692 . 1 1 75 75 LYS CE C 13 41.9 0.1 . 1 . . . 1 75 LYS CE . 19963 1 693 . 1 1 75 75 LYS N N 15 115.8 0.1 . 1 . . . 1 75 LYS N . 19963 1 694 . 1 1 76 76 SER H H 1 6.51 0.01 . 1 . . . 1 76 SER H . 19963 1 695 . 1 1 76 76 SER HA H 1 4.20 0.01 . 1 . . . 1 76 SER HA . 19963 1 696 . 1 1 76 76 SER HB2 H 1 3.65 0.01 . 2 . . . 1 76 SER HB2 . 19963 1 697 . 1 1 76 76 SER HB3 H 1 3.96 0.01 . 2 . . . 1 76 SER HB3 . 19963 1 698 . 1 1 76 76 SER CA C 13 61.3 0.1 . 1 . . . 1 76 SER CA . 19963 1 699 . 1 1 76 76 SER CB C 13 64.3 0.1 . 1 . . . 1 76 SER CB . 19963 1 700 . 1 1 76 76 SER N N 15 111.0 0.1 . 1 . . . 1 76 SER N . 19963 1 701 . 1 1 77 77 SER H H 1 9.07 0.01 . 1 . . . 1 77 SER H . 19963 1 702 . 1 1 77 77 SER HA H 1 4.21 0.01 . 1 . . . 1 77 SER HA . 19963 1 703 . 1 1 77 77 SER HB2 H 1 3.90 0.01 . 2 . . . 1 77 SER HB2 . 19963 1 704 . 1 1 77 77 SER HB3 H 1 4.43 0.01 . 2 . . . 1 77 SER HB3 . 19963 1 705 . 1 1 77 77 SER CA C 13 59.8 0.1 . 1 . . . 1 77 SER CA . 19963 1 706 . 1 1 77 77 SER CB C 13 64.4 0.1 . 1 . . . 1 77 SER CB . 19963 1 707 . 1 1 77 77 SER N N 15 117.3 0.1 . 1 . . . 1 77 SER N . 19963 1 708 . 1 1 78 78 ASP H H 1 8.34 0.01 . 1 . . . 1 78 ASP H . 19963 1 709 . 1 1 78 78 ASP HA H 1 4.95 0.01 . 1 . . . 1 78 ASP HA . 19963 1 710 . 1 1 78 78 ASP HB2 H 1 2.64 0.01 . 2 . . . 1 78 ASP HB2 . 19963 1 711 . 1 1 78 78 ASP HB3 H 1 2.77 0.01 . 2 . . . 1 78 ASP HB3 . 19963 1 712 . 1 1 78 78 ASP CA C 13 52.4 0.1 . 1 . . . 1 78 ASP CA . 19963 1 713 . 1 1 78 78 ASP CB C 13 40.8 0.1 . 1 . . . 1 78 ASP CB . 19963 1 714 . 1 1 78 78 ASP N N 15 122.1 0.1 . 1 . . . 1 78 ASP N . 19963 1 715 . 1 1 79 79 CYS H H 1 9.01 0.01 . 1 . . . 1 79 CYS H . 19963 1 716 . 1 1 79 79 CYS HA H 1 5.32 0.01 . 1 . . . 1 79 CYS HA . 19963 1 717 . 1 1 79 79 CYS HB2 H 1 2.63 0.01 . 2 . . . 1 79 CYS HB2 . 19963 1 718 . 1 1 79 79 CYS HB3 H 1 2.94 0.01 . 2 . . . 1 79 CYS HB3 . 19963 1 719 . 1 1 79 79 CYS CA C 13 52.0 0.1 . 1 . . . 1 79 CYS CA . 19963 1 720 . 1 1 79 79 CYS CB C 13 39.3 0.1 . 1 . . . 1 79 CYS CB . 19963 1 721 . 1 1 79 79 CYS N N 15 122.3 0.1 . 1 . . . 1 79 CYS N . 19963 1 722 . 1 1 80 80 PRO HA H 1 4.42 0.01 . 1 . . . 1 80 PRO HA . 19963 1 723 . 1 1 80 80 PRO HB2 H 1 2.02 0.01 . 2 . . . 1 80 PRO HB2 . 19963 1 724 . 1 1 80 80 PRO HB3 H 1 2.28 0.01 . 2 . . . 1 80 PRO HB3 . 19963 1 725 . 1 1 80 80 PRO HG2 H 1 2.04 0.01 . 2 . . . 1 80 PRO HG2 . 19963 1 726 . 1 1 80 80 PRO HG3 H 1 2.17 0.01 . 2 . . . 1 80 PRO HG3 . 19963 1 727 . 1 1 80 80 PRO HD2 H 1 3.59 0.01 . 2 . . . 1 80 PRO HD2 . 19963 1 728 . 1 1 80 80 PRO HD3 H 1 4.00 0.01 . 2 . . . 1 80 PRO HD3 . 19963 1 729 . 1 1 80 80 PRO CA C 13 63.5 0.1 . 1 . . . 1 80 PRO CA . 19963 1 730 . 1 1 80 80 PRO CB C 13 32.4 0.1 . 1 . . . 1 80 PRO CB . 19963 1 731 . 1 1 80 80 PRO CG C 13 27.6 0.1 . 1 . . . 1 80 PRO CG . 19963 1 732 . 1 1 80 80 PRO CD C 13 51.9 0.1 . 1 . . . 1 80 PRO CD . 19963 1 733 . 1 1 81 81 TRP H H 1 8.40 0.01 . 1 . . . 1 81 TRP H . 19963 1 734 . 1 1 81 81 TRP HA H 1 4.55 0.01 . 1 . . . 1 81 TRP HA . 19963 1 735 . 1 1 81 81 TRP HB2 H 1 3.04 0.01 . 2 . . . 1 81 TRP HB2 . 19963 1 736 . 1 1 81 81 TRP HB3 H 1 3.27 0.01 . 2 . . . 1 81 TRP HB3 . 19963 1 737 . 1 1 81 81 TRP HD1 H 1 7.24 0.01 . 1 . . . 1 81 TRP HD1 . 19963 1 738 . 1 1 81 81 TRP HE1 H 1 10.00 0.01 . 1 . . . 1 81 TRP HE1 . 19963 1 739 . 1 1 81 81 TRP HE3 H 1 7.60 0.01 . 1 . . . 1 81 TRP HE3 . 19963 1 740 . 1 1 81 81 TRP HZ2 H 1 7.43 0.01 . 1 . . . 1 81 TRP HZ2 . 19963 1 741 . 1 1 81 81 TRP HZ3 H 1 7.08 0.01 . 1 . . . 1 81 TRP HZ3 . 19963 1 742 . 1 1 81 81 TRP HH2 H 1 7.18 0.01 . 1 . . . 1 81 TRP HH2 . 19963 1 743 . 1 1 81 81 TRP CA C 13 56.4 0.1 . 1 . . . 1 81 TRP CA . 19963 1 744 . 1 1 81 81 TRP CB C 13 29.5 0.1 . 1 . . . 1 81 TRP CB . 19963 1 745 . 1 1 81 81 TRP N N 15 120.5 0.1 . 1 . . . 1 81 TRP N . 19963 1 746 . 1 1 81 81 TRP NE1 N 15 129.1 0.1 . 1 . . . 1 81 TRP NE1 . 19963 1 747 . 1 1 82 82 ASN H H 1 8.04 0.01 . 1 . . . 1 82 ASN H . 19963 1 748 . 1 1 82 82 ASN HA H 1 4.75 0.01 . 1 . . . 1 82 ASN HA . 19963 1 749 . 1 1 82 82 ASN HB2 H 1 2.74 0.01 . 1 . . . 1 82 ASN HB2 . 19963 1 750 . 1 1 82 82 ASN HB3 H 1 2.74 0.01 . 1 . . . 1 82 ASN HB3 . 19963 1 751 . 1 1 82 82 ASN HD21 H 1 6.97 0.01 . 2 . . . 1 82 ASN HD21 . 19963 1 752 . 1 1 82 82 ASN HD22 H 1 7.66 0.01 . 2 . . . 1 82 ASN HD22 . 19963 1 753 . 1 1 82 82 ASN CA C 13 53.1 0.1 . 1 . . . 1 82 ASN CA . 19963 1 754 . 1 1 82 82 ASN CB C 13 39.0 0.1 . 1 . . . 1 82 ASN CB . 19963 1 755 . 1 1 82 82 ASN N N 15 120.4 0.1 . 1 . . . 1 82 ASN N . 19963 1 756 . 1 1 82 82 ASN ND2 N 15 113.4 0.1 . 1 . . . 1 82 ASN ND2 . 19963 1 757 . 1 1 83 83 HIS H H 1 8.10 0.01 . 1 . . . 1 83 HIS H . 19963 1 758 . 1 1 83 83 HIS HA H 1 4.52 0.01 . 1 . . . 1 83 HIS HA . 19963 1 759 . 1 1 83 83 HIS HB2 H 1 3.02 0.01 . 2 . . . 1 83 HIS HB2 . 19963 1 760 . 1 1 83 83 HIS HB3 H 1 3.18 0.01 . 2 . . . 1 83 HIS HB3 . 19963 1 761 . 1 1 83 83 HIS HD2 H 1 7.07 0.01 . 1 . . . 1 83 HIS HD2 . 19963 1 762 . 1 1 83 83 HIS HE1 H 1 8.39 0.01 . 1 . . . 1 83 HIS HE1 . 19963 1 763 . 1 1 83 83 HIS CA C 13 56.0 0.1 . 1 . . . 1 83 HIS CA . 19963 1 764 . 1 1 83 83 HIS CB C 13 29.2 0.1 . 1 . . . 1 83 HIS CB . 19963 1 765 . 1 1 83 83 HIS N N 15 122.2 0.1 . 1 . . . 1 83 HIS N . 19963 1 stop_ save_