data_11019 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11019 _Entry.Title ; Cox17 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-12-10 _Entry.Accession_date 2007-12-10 _Entry.Last_release_date 2008-06-27 _Entry.Original_release_date 2008-06-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Lucia Banci . . . 11019 2 Ivano Bertini . . . 11019 3 Simone Ciofi-Baffoni . . . 11019 4 Anna Janicka . . . 11019 5 Manuele Martinelli . . . 11019 6 Henryk Kozlowski . . . 11019 7 Peep Palumaa . . . 11019 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'alpha-hairpin fold' . 11019 'coiled coil-helix-coiled coil-helix domain' . 11019 'copper binding protein' . 11019 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11019 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 251 11019 '15N chemical shifts' 62 11019 '1H chemical shifts' 413 11019 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 . . 2008-06-27 2007-12-10 original author . 11019 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11020 'Chemical shifts of of the Cu(I) form of human Cox17' 11019 PDB 2RN9 'BMRB Entry Tracking System' 11019 PDB 2rnb 'Solution structure of the Cu(I) form of human Cox17' 11019 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11019 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18093982 _Citation.Full_citation . _Citation.Title 'A structural-dynamical characterization of human Cox17' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'Journal of Biological Chemistry' _Citation.Journal_volume 283 _Citation.Journal_issue 12 _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 7912 _Citation.Page_last 7920 _Citation.Year 2008 _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 Lucia Banci . . . 11019 1 2 Ivano Bertini . . . 11019 1 3 Simone 'Ciofi Baffoni' . . . 11019 1 4 Anna Janicka . . . 11019 1 5 Manuele Martinelli . . . 11019 1 6 Henryk Kozlowski . . . 11019 1 7 Peep Palumaa . . . 11019 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11019 _Assembly.ID 1 _Assembly.Name 'Cox17 monomer' _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 7307.5 _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 'Cox17 monomer' 1 $Cox17 A . yes native no no . . . 11019 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 'Cox17 monomer' 1 CYS 30 30 SG . 1 'Cox17 monomer' 1 CYS 59 59 SG 1 'Cox17 monomer' 30 CYS SG 1 'Cox17 monomer' 59 CYS SG 11019 1 2 disulfide single . 1 'Cox17 monomer' 1 CYS 40 40 SG . 1 'Cox17 monomer' 1 CYS 49 49 SG 1 'Cox17 monomer' 40 CYS SG 1 'Cox17 monomer' 49 CYS SG 11019 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 CYS 49 49 HG . 49 CYS HG 11019 1 . . 1 1 CYS 59 59 HG . 59 CYS HG 11019 1 . . 1 1 CYS 30 30 HG . 30 CYS HG 11019 1 . . 1 1 CYS 40 40 HG . 40 CYS HG 11019 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2rn9 . . 'solution NMR' . 'Structure of the human apoCox17' . 11019 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'copper chaperone' 11019 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cox17 _Entity.Sf_category entity _Entity.Sf_framecode Cox17 _Entity.Entry_ID 11019 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Cox17 _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 ; GSFTMPGLVDSNPAPPESQE KKPLKPCCACPETKKARDAC IIEKGEEHCGHLIEAHKECM RALGFKI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Cox17 sequence numbering starts with non-native Gly 1.' _Entity.Polymer_author_seq_details ; Cox17 protein contains four additional amino acids (GSFT) at the N-terminus, corresponding to the TEV protease recognition site. ; _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7307.5 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 11020 . Cox17 . . . . . 100.00 67 100.00 100.00 1.79e-39 . . . . 11019 1 2 no BMRB 17821 . "Human C30S/C59S-Cox17 mutant" . . . . . 100.00 67 97.01 97.01 7.71e-38 . . . . 11019 1 3 no PDB 2LGQ . "Human C30sC59S-Cox17 Mutant" . . . . . 100.00 67 97.01 97.01 7.71e-38 . . . . 11019 1 4 no PDB 2RN9 . "Solution Structure Of Human Apocox17" . . . . . 100.00 67 100.00 100.00 1.79e-39 . . . . 11019 1 5 no PDB 2RNB . "Solution Structure Of Human Cu(I)cox17" . . . . . 100.00 67 100.00 100.00 1.79e-39 . . . . 11019 1 6 no DBJ BAG35079 . "unnamed protein product [Homo sapiens]" . . . . . 94.03 63 100.00 100.00 5.10e-36 . . . . 11019 1 7 no GB AAA98114 . "COX17 [Homo sapiens]" . . . . . 94.03 63 100.00 100.00 5.10e-36 . . . . 11019 1 8 no GB AAF82569 . "COX17 [Homo sapiens]" . . . . . 94.03 63 100.00 100.00 5.10e-36 . . . . 11019 1 9 no GB AAH10933 . "COX17 cytochrome c oxidase assembly homolog (S. cerevisiae) [Homo sapiens]" . . . . . 94.03 63 100.00 100.00 5.10e-36 . . . . 11019 1 10 no GB AAI05281 . "COX17 cytochrome c oxidase assembly homolog (S. cerevisiae) [Homo sapiens]" . . . . . 94.03 63 100.00 100.00 5.10e-36 . . . . 11019 1 11 no GB AAI08318 . "COX17 cytochrome c oxidase assembly homolog (S. cerevisiae) [Homo sapiens]" . . . . . 94.03 63 100.00 100.00 5.10e-36 . . . . 11019 1 12 no REF NP_001239469 . "cytochrome c oxidase copper chaperone [Pan troglodytes]" . . . . . 94.03 63 100.00 100.00 5.10e-36 . . . . 11019 1 13 no REF NP_001254468 . "COX17 cytochrome c oxidase assembly homolog [Macaca mulatta]" . . . . . 94.03 63 98.41 98.41 4.68e-35 . . . . 11019 1 14 no REF NP_005685 . "cytochrome c oxidase copper chaperone [Homo sapiens]" . . . . . 94.03 63 100.00 100.00 5.10e-36 . . . . 11019 1 15 no REF XP_002758821 . "PREDICTED: cytochrome c oxidase copper chaperone [Callithrix jacchus]" . . . . . 94.03 63 100.00 100.00 5.10e-36 . . . . 11019 1 16 no REF XP_003261908 . "PREDICTED: cytochrome c oxidase copper chaperone [Nomascus leucogenys]" . . . . . 94.03 63 100.00 100.00 5.10e-36 . . . . 11019 1 17 no SP Q14061 . "RecName: Full=Cytochrome c oxidase copper chaperone" . . . . . 94.03 63 100.00 100.00 5.10e-36 . . . . 11019 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'copper chaperone' 11019 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 . 11019 1 2 . SER . 11019 1 3 . PHE . 11019 1 4 . THR . 11019 1 5 . MET . 11019 1 6 . PRO . 11019 1 7 . GLY . 11019 1 8 . LEU . 11019 1 9 . VAL . 11019 1 10 . ASP . 11019 1 11 . SER . 11019 1 12 . ASN . 11019 1 13 . PRO . 11019 1 14 . ALA . 11019 1 15 . PRO . 11019 1 16 . PRO . 11019 1 17 . GLU . 11019 1 18 . SER . 11019 1 19 . GLN . 11019 1 20 . GLU . 11019 1 21 . LYS . 11019 1 22 . LYS . 11019 1 23 . PRO . 11019 1 24 . LEU . 11019 1 25 . LYS . 11019 1 26 . PRO . 11019 1 27 . CYS . 11019 1 28 . CYS . 11019 1 29 . ALA . 11019 1 30 . CYS . 11019 1 31 . PRO . 11019 1 32 . GLU . 11019 1 33 . THR . 11019 1 34 . LYS . 11019 1 35 . LYS . 11019 1 36 . ALA . 11019 1 37 . ARG . 11019 1 38 . ASP . 11019 1 39 . ALA . 11019 1 40 . CYS . 11019 1 41 . ILE . 11019 1 42 . ILE . 11019 1 43 . GLU . 11019 1 44 . LYS . 11019 1 45 . GLY . 11019 1 46 . GLU . 11019 1 47 . GLU . 11019 1 48 . HIS . 11019 1 49 . CYS . 11019 1 50 . GLY . 11019 1 51 . HIS . 11019 1 52 . LEU . 11019 1 53 . ILE . 11019 1 54 . GLU . 11019 1 55 . ALA . 11019 1 56 . HIS . 11019 1 57 . LYS . 11019 1 58 . GLU . 11019 1 59 . CYS . 11019 1 60 . MET . 11019 1 61 . ARG . 11019 1 62 . ALA . 11019 1 63 . LEU . 11019 1 64 . GLY . 11019 1 65 . PHE . 11019 1 66 . LYS . 11019 1 67 . ILE . 11019 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 11019 1 . SER 2 2 11019 1 . PHE 3 3 11019 1 . THR 4 4 11019 1 . MET 5 5 11019 1 . PRO 6 6 11019 1 . GLY 7 7 11019 1 . LEU 8 8 11019 1 . VAL 9 9 11019 1 . ASP 10 10 11019 1 . SER 11 11 11019 1 . ASN 12 12 11019 1 . PRO 13 13 11019 1 . ALA 14 14 11019 1 . PRO 15 15 11019 1 . PRO 16 16 11019 1 . GLU 17 17 11019 1 . SER 18 18 11019 1 . GLN 19 19 11019 1 . GLU 20 20 11019 1 . LYS 21 21 11019 1 . LYS 22 22 11019 1 . PRO 23 23 11019 1 . LEU 24 24 11019 1 . LYS 25 25 11019 1 . PRO 26 26 11019 1 . CYS 27 27 11019 1 . CYS 28 28 11019 1 . ALA 29 29 11019 1 . CYS 30 30 11019 1 . PRO 31 31 11019 1 . GLU 32 32 11019 1 . THR 33 33 11019 1 . LYS 34 34 11019 1 . LYS 35 35 11019 1 . ALA 36 36 11019 1 . ARG 37 37 11019 1 . ASP 38 38 11019 1 . ALA 39 39 11019 1 . CYS 40 40 11019 1 . ILE 41 41 11019 1 . ILE 42 42 11019 1 . GLU 43 43 11019 1 . LYS 44 44 11019 1 . GLY 45 45 11019 1 . GLU 46 46 11019 1 . GLU 47 47 11019 1 . HIS 48 48 11019 1 . CYS 49 49 11019 1 . GLY 50 50 11019 1 . HIS 51 51 11019 1 . LEU 52 52 11019 1 . ILE 53 53 11019 1 . GLU 54 54 11019 1 . ALA 55 55 11019 1 . HIS 56 56 11019 1 . LYS 57 57 11019 1 . GLU 58 58 11019 1 . CYS 59 59 11019 1 . MET 60 60 11019 1 . ARG 61 61 11019 1 . ALA 62 62 11019 1 . LEU 63 63 11019 1 . GLY 64 64 11019 1 . PHE 65 65 11019 1 . LYS 66 66 11019 1 . ILE 67 67 11019 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 11019 _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 $Cox17 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . COX17 . . . . 11019 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 11019 _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 $Cox17 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-Origami(DE3) . . . . . . . . . . . . . . . pETG-30A . . . . . . 11019 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11019 _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 Cox17 'natural abundance' . . 1 $Cox17 . . . 0.5 1 mM . . . . 11019 1 2 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 11019 1 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 11019 1 4 H2O . . . . . . solvent 90 . . % . . . . 11019 1 5 D2O . . . . . . solvent 10 . . % . . . . 11019 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11019 _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 Cox17 '[U-100% 15N]' . . 1 $Cox17 . . . 0.5 1 mM . . . . 11019 2 2 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 11019 2 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 11019 2 4 H2O . . . . . . solvent 90 . . % . . . . 11019 2 5 D2O . . . . . . solvent 10 . . % . . . . 11019 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 11019 _Sample.ID 3 _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 Cox17 '[U-100% 13C; U-100% 15N]' . . 1 $Cox17 . . . 0.5 1 mM . . . . 11019 3 2 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 11019 3 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 11019 3 4 H2O . . . . . . solvent 90 . . % . . . . 11019 3 5 D2O . . . . . . solvent 10 . . % . . . . 11019 3 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 11019 _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 1 mM 11019 1 pH 7.2 0.1 pH 11019 1 pressure 1 . atm 11019 1 temperature 298 0.2 K 11019 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 11019 _Software.ID 1 _Software.Name AMBER _Software.Version 8.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll' . . 11019 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11019 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 11019 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11019 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11019 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11019 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 11019 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11019 3 stop_ save_ save_ATNOS _Software.Sf_category software _Software.Sf_framecode ATNOS _Software.Entry_ID 11019 _Software.ID 4 _Software.Name ATNOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert, Wuthrich' . . 11019 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 11019 4 stop_ save_ save_CANDID _Software.Sf_category software _Software.Sf_framecode CANDID _Software.Entry_ID 11019 _Software.ID 5 _Software.Name CANDID _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert, Wuthrich' . . 11019 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NOEs assignment' 11019 5 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 11019 _Software.ID 6 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Keller . . 11019 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11019 6 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 11019 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11019 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 11019 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11019 _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 . 900 . . . 11019 1 2 spectrometer_2 Bruker Avance . 500 . . . 11019 1 3 spectrometer_3 Bruker Avance . 700 . . . 11019 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 11019 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11019 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11019 1 3 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11019 1 4 '3D HNCA' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11019 1 5 '3D HNCO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11019 1 6 '3D HN(CO)CA' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11019 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11019 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 11019 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11019 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11019 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11019 1 12 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 11019 1 13 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 11019 1 14 '3D HN(CA)CO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11019 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 11019 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 11019 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11019 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 11019 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 11019 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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 9 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11019 1 10 '3D 1H-15N NOESY' 2 $sample_2 isotropic 11019 1 11 '3D 1H-13C NOESY' 3 $sample_3 isotropic 11019 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 6 $CARA . . 11019 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 4 4 THR N N 15 117.292 0.4 . 1 . . . . 4 THR N . 11019 1 2 . 1 1 4 4 THR H H 1 8.028 0.02 . 1 . . . . 4 THR H . 11019 1 3 . 1 1 4 4 THR CA C 13 58.817 0.4 . 1 . . . . 4 THR CA . 11019 1 4 . 1 1 4 4 THR HA H 1 4.131 0.02 . 1 . . . . 4 THR HA . 11019 1 5 . 1 1 4 4 THR CB C 13 67.576 0.4 . 1 . . . . 4 THR CB . 11019 1 6 . 1 1 4 4 THR HB H 1 3.929 0.02 . 1 . . . . 4 THR HB . 11019 1 7 . 1 1 4 4 THR HG21 H 1 1.053 0.02 . 1 . . . . 4 THR HG2 . 11019 1 8 . 1 1 4 4 THR HG22 H 1 1.053 0.02 . 1 . . . . 4 THR HG2 . 11019 1 9 . 1 1 4 4 THR HG23 H 1 1.053 0.02 . 1 . . . . 4 THR HG2 . 11019 1 10 . 1 1 4 4 THR CG2 C 13 18.807 0.4 . 1 . . . . 4 THR CG2 . 11019 1 11 . 1 1 4 4 THR C C 13 170.874 0.4 . 1 . . . . 4 THR C . 11019 1 12 . 1 1 5 5 MET N N 15 124.349 0.4 . 1 . . . . 5 MET N . 11019 1 13 . 1 1 5 5 MET H H 1 8.233 0.02 . 1 . . . . 5 MET H . 11019 1 14 . 1 1 5 5 MET CA C 13 50.500 0.4 . 1 . . . . 5 MET CA . 11019 1 15 . 1 1 5 5 MET HA H 1 4.670 0.02 . 1 . . . . 5 MET HA . 11019 1 16 . 1 1 5 5 MET CB C 13 29.700 0.4 . 1 . . . . 5 MET CB . 11019 1 17 . 1 1 5 5 MET HB3 H 1 1.870 0.02 . 2 . . . . 5 MET HB3 . 11019 1 18 . 1 1 5 5 MET HG3 H 1 2.510 0.02 . 2 . . . . 5 MET HG3 . 11019 1 19 . 1 1 5 5 MET C C 13 171.256 0.4 . 1 . . . . 5 MET C . 11019 1 20 . 1 1 5 5 MET HB2 H 1 2.010 0.02 . 2 . . . . 5 MET HB2 . 11019 1 21 . 1 1 5 5 MET HG2 H 1 2.560 0.02 . 2 . . . . 5 MET HG2 . 11019 1 22 . 1 1 6 6 PRO CD C 13 47.744 0.4 . 1 . . . . 6 PRO CD . 11019 1 23 . 1 1 6 6 PRO CA C 13 60.478 0.4 . 1 . . . . 6 PRO CA . 11019 1 24 . 1 1 6 6 PRO HA H 1 4.284 0.02 . 1 . . . . 6 PRO HA . 11019 1 25 . 1 1 6 6 PRO CB C 13 29.215 0.4 . 1 . . . . 6 PRO CB . 11019 1 26 . 1 1 6 6 PRO HB3 H 1 2.200 0.02 . 2 . . . . 6 PRO HB3 . 11019 1 27 . 1 1 6 6 PRO CG C 13 24.502 0.4 . 1 . . . . 6 PRO CG . 11019 1 28 . 1 1 6 6 PRO HG3 H 1 1.965 0.02 . 2 . . . . 6 PRO HG3 . 11019 1 29 . 1 1 6 6 PRO HD3 H 1 3.668 0.02 . 2 . . . . 6 PRO HD3 . 11019 1 30 . 1 1 6 6 PRO C C 13 174.600 0.4 . 1 . . . . 6 PRO C . 11019 1 31 . 1 1 6 6 PRO HB2 H 1 1.836 0.02 . 2 . . . . 6 PRO HB2 . 11019 1 32 . 1 1 6 6 PRO HD2 H 1 3.668 0.02 . 2 . . . . 6 PRO HD2 . 11019 1 33 . 1 1 6 6 PRO HG2 H 1 1.965 0.02 . 2 . . . . 6 PRO HG2 . 11019 1 34 . 1 1 7 7 GLY N N 15 108.874 0.4 . 1 . . . . 7 GLY N . 11019 1 35 . 1 1 7 7 GLY H H 1 8.360 0.02 . 1 . . . . 7 GLY H . 11019 1 36 . 1 1 7 7 GLY CA C 13 42.385 0.4 . 1 . . . . 7 GLY CA . 11019 1 37 . 1 1 7 7 GLY HA3 H 1 3.801 0.02 . 2 . . . . 7 GLY HA3 . 11019 1 38 . 1 1 7 7 GLY C C 13 171.217 0.4 . 1 . . . . 7 GLY C . 11019 1 39 . 1 1 7 7 GLY HA2 H 1 3.801 0.02 . 2 . . . . 7 GLY HA2 . 11019 1 40 . 1 1 8 8 LEU N N 15 121.580 0.4 . 1 . . . . 8 LEU N . 11019 1 41 . 1 1 8 8 LEU H H 1 7.925 0.02 . 1 . . . . 8 LEU H . 11019 1 42 . 1 1 8 8 LEU CA C 13 52.441 0.4 . 1 . . . . 8 LEU CA . 11019 1 43 . 1 1 8 8 LEU HA H 1 4.177 0.02 . 1 . . . . 8 LEU HA . 11019 1 44 . 1 1 8 8 LEU CB C 13 39.504 0.4 . 1 . . . . 8 LEU CB . 11019 1 45 . 1 1 8 8 LEU HB3 H 1 1.388 0.02 . 2 . . . . 8 LEU HB3 . 11019 1 46 . 1 1 8 8 LEU CG C 13 24.101 0.4 . 1 . . . . 8 LEU CG . 11019 1 47 . 1 1 8 8 LEU HG H 1 1.519 0.02 . 1 . . . . 8 LEU HG . 11019 1 48 . 1 1 8 8 LEU HD11 H 1 0.835 0.02 . 2 . . . . 8 LEU HD1 . 11019 1 49 . 1 1 8 8 LEU HD12 H 1 0.835 0.02 . 2 . . . . 8 LEU HD1 . 11019 1 50 . 1 1 8 8 LEU HD13 H 1 0.835 0.02 . 2 . . . . 8 LEU HD1 . 11019 1 51 . 1 1 8 8 LEU HD21 H 1 0.783 0.02 . 2 . . . . 8 LEU HD2 . 11019 1 52 . 1 1 8 8 LEU HD22 H 1 0.783 0.02 . 2 . . . . 8 LEU HD2 . 11019 1 53 . 1 1 8 8 LEU HD23 H 1 0.783 0.02 . 2 . . . . 8 LEU HD2 . 11019 1 54 . 1 1 8 8 LEU CD1 C 13 21.891 0.4 . 1 . . . . 8 LEU CD1 . 11019 1 55 . 1 1 8 8 LEU CD2 C 13 20.612 0.4 . 1 . . . . 8 LEU CD2 . 11019 1 56 . 1 1 8 8 LEU C C 13 174.635 0.4 . 1 . . . . 8 LEU C . 11019 1 57 . 1 1 8 8 LEU HB2 H 1 1.527 0.02 . 2 . . . . 8 LEU HB2 . 11019 1 58 . 1 1 9 9 VAL N N 15 120.750 0.4 . 1 . . . . 9 VAL N . 11019 1 59 . 1 1 9 9 VAL H H 1 8.047 0.02 . 1 . . . . 9 VAL H . 11019 1 60 . 1 1 9 9 VAL CA C 13 58.177 0.4 . 1 . . . . 9 VAL CA . 11019 1 61 . 1 1 9 9 VAL HA H 1 3.982 0.02 . 1 . . . . 9 VAL HA . 11019 1 62 . 1 1 9 9 VAL CB C 13 29.969 0.4 . 1 . . . . 9 VAL CB . 11019 1 63 . 1 1 9 9 VAL HB H 1 1.924 0.02 . 1 . . . . 9 VAL HB . 11019 1 64 . 1 1 9 9 VAL HG11 H 1 0.820 0.02 . 2 . . . . 9 VAL HG1 . 11019 1 65 . 1 1 9 9 VAL HG12 H 1 0.820 0.02 . 2 . . . . 9 VAL HG1 . 11019 1 66 . 1 1 9 9 VAL HG13 H 1 0.820 0.02 . 2 . . . . 9 VAL HG1 . 11019 1 67 . 1 1 9 9 VAL HG21 H 1 0.795 0.02 . 2 . . . . 9 VAL HG2 . 11019 1 68 . 1 1 9 9 VAL HG22 H 1 0.795 0.02 . 2 . . . . 9 VAL HG2 . 11019 1 69 . 1 1 9 9 VAL HG23 H 1 0.795 0.02 . 2 . . . . 9 VAL HG2 . 11019 1 70 . 1 1 9 9 VAL CG1 C 13 18.204 0.4 . 1 . . . . 9 VAL CG1 . 11019 1 71 . 1 1 9 9 VAL CG2 C 13 17.626 0.4 . 1 . . . . 9 VAL CG2 . 11019 1 72 . 1 1 9 9 VAL C C 13 173.021 0.4 . 1 . . . . 9 VAL C . 11019 1 73 . 1 1 10 10 ASP N N 15 124.197 0.4 . 1 . . . . 10 ASP N . 11019 1 74 . 1 1 10 10 ASP H H 1 8.292 0.02 . 1 . . . . 10 ASP H . 11019 1 75 . 1 1 10 10 ASP CA C 13 51.549 0.4 . 1 . . . . 10 ASP CA . 11019 1 76 . 1 1 10 10 ASP HA H 1 4.459 0.02 . 1 . . . . 10 ASP HA . 11019 1 77 . 1 1 10 10 ASP CB C 13 38.338 0.4 . 1 . . . . 10 ASP CB . 11019 1 78 . 1 1 10 10 ASP HB3 H 1 2.591 0.02 . 2 . . . . 10 ASP HB3 . 11019 1 79 . 1 1 10 10 ASP C C 13 173.282 0.4 . 1 . . . . 10 ASP C . 11019 1 80 . 1 1 10 10 ASP HB2 H 1 2.470 0.02 . 2 . . . . 10 ASP HB2 . 11019 1 81 . 1 1 11 11 SER N N 15 116.282 0.4 . 1 . . . . 11 SER N . 11019 1 82 . 1 1 11 11 SER H H 1 8.134 0.02 . 1 . . . . 11 SER H . 11019 1 83 . 1 1 11 11 SER CA C 13 55.478 0.4 . 1 . . . . 11 SER CA . 11019 1 84 . 1 1 11 11 SER HA H 1 4.298 0.02 . 1 . . . . 11 SER HA . 11019 1 85 . 1 1 11 11 SER CB C 13 60.924 0.4 . 1 . . . . 11 SER CB . 11019 1 86 . 1 1 11 11 SER HB3 H 1 3.733 0.02 . 2 . . . . 11 SER HB3 . 11019 1 87 . 1 1 11 11 SER C C 13 171.217 0.4 . 1 . . . . 11 SER C . 11019 1 88 . 1 1 11 11 SER HB2 H 1 3.733 0.02 . 2 . . . . 11 SER HB2 . 11019 1 89 . 1 1 12 12 ASN N N 15 121.361 0.4 . 1 . . . . 12 ASN N . 11019 1 90 . 1 1 12 12 ASN H H 1 8.272 0.02 . 1 . . . . 12 ASN H . 11019 1 91 . 1 1 12 12 ASN CA C 13 48.643 0.4 . 1 . . . . 12 ASN CA . 11019 1 92 . 1 1 12 12 ASN HA H 1 4.840 0.02 . 1 . . . . 12 ASN HA . 11019 1 93 . 1 1 12 12 ASN CB C 13 35.774 0.4 . 1 . . . . 12 ASN CB . 11019 1 94 . 1 1 12 12 ASN HB3 H 1 2.574 0.02 . 2 . . . . 12 ASN HB3 . 11019 1 95 . 1 1 12 12 ASN ND2 N 15 113.400 0.4 . 1 . . . . 12 ASN ND2 . 11019 1 96 . 1 1 12 12 ASN HD21 H 1 6.810 0.02 . 2 . . . . 12 ASN HD21 . 11019 1 97 . 1 1 12 12 ASN HD22 H 1 7.570 0.02 . 2 . . . . 12 ASN HD22 . 11019 1 98 . 1 1 12 12 ASN C C 13 170.035 0.4 . 1 . . . . 12 ASN C . 11019 1 99 . 1 1 12 12 ASN HB2 H 1 2.694 0.02 . 2 . . . . 12 ASN HB2 . 11019 1 100 . 1 1 13 13 PRO CD C 13 47.752 0.4 . 1 . . . . 13 PRO CD . 11019 1 101 . 1 1 13 13 PRO CA C 13 60.109 0.4 . 1 . . . . 13 PRO CA . 11019 1 102 . 1 1 13 13 PRO HA H 1 4.283 0.02 . 1 . . . . 13 PRO HA . 11019 1 103 . 1 1 13 13 PRO CB C 13 29.215 0.4 . 1 . . . . 13 PRO CB . 11019 1 104 . 1 1 13 13 PRO HB3 H 1 2.181 0.02 . 2 . . . . 13 PRO HB3 . 11019 1 105 . 1 1 13 13 PRO CG C 13 24.452 0.4 . 1 . . . . 13 PRO CG . 11019 1 106 . 1 1 13 13 PRO HG3 H 1 1.942 0.02 . 2 . . . . 13 PRO HG3 . 11019 1 107 . 1 1 13 13 PRO HD3 H 1 3.510 0.02 . 2 . . . . 13 PRO HD3 . 11019 1 108 . 1 1 13 13 PRO C C 13 173.500 0.4 . 1 . . . . 13 PRO C . 11019 1 109 . 1 1 13 13 PRO HB2 H 1 1.839 0.02 . 2 . . . . 13 PRO HB2 . 11019 1 110 . 1 1 13 13 PRO HD2 H 1 3.695 0.02 . 2 . . . . 13 PRO HD2 . 11019 1 111 . 1 1 13 13 PRO HG2 H 1 1.942 0.02 . 2 . . . . 13 PRO HG2 . 11019 1 112 . 1 1 14 14 ALA N N 15 125.727 0.4 . 1 . . . . 14 ALA N . 11019 1 113 . 1 1 14 14 ALA H H 1 8.264 0.02 . 1 . . . . 14 ALA H . 11019 1 114 . 1 1 14 14 ALA CA C 13 47.554 0.4 . 1 . . . . 14 ALA CA . 11019 1 115 . 1 1 14 14 ALA HA H 1 4.461 0.02 . 1 . . . . 14 ALA HA . 11019 1 116 . 1 1 14 14 ALA HB1 H 1 1.211 0.02 . 1 . . . . 14 ALA HB . 11019 1 117 . 1 1 14 14 ALA HB2 H 1 1.211 0.02 . 1 . . . . 14 ALA HB . 11019 1 118 . 1 1 14 14 ALA HB3 H 1 1.211 0.02 . 1 . . . . 14 ALA HB . 11019 1 119 . 1 1 14 14 ALA CB C 13 15.060 0.4 . 1 . . . . 14 ALA CB . 11019 1 120 . 1 1 14 14 ALA C C 13 172.207 0.4 . 1 . . . . 14 ALA C . 11019 1 121 . 1 1 15 15 PRO CD C 13 47.624 0.4 . 1 . . . . 15 PRO CD . 11019 1 122 . 1 1 15 15 PRO CA C 13 58.640 0.4 . 1 . . . . 15 PRO CA . 11019 1 123 . 1 1 15 15 PRO HA H 1 4.609 0.02 . 1 . . . . 15 PRO HA . 11019 1 124 . 1 1 15 15 PRO CB C 13 28.249 0.4 . 1 . . . . 15 PRO CB . 11019 1 125 . 1 1 15 15 PRO HB3 H 1 2.260 0.02 . 2 . . . . 15 PRO HB3 . 11019 1 126 . 1 1 15 15 PRO CG C 13 24.626 0.4 . 1 . . . . 15 PRO CG . 11019 1 127 . 1 1 15 15 PRO HG3 H 1 1.950 0.02 . 2 . . . . 15 PRO HG3 . 11019 1 128 . 1 1 15 15 PRO HD3 H 1 3.723 0.02 . 2 . . . . 15 PRO HD3 . 11019 1 129 . 1 1 15 15 PRO HB2 H 1 1.832 0.02 . 2 . . . . 15 PRO HB2 . 11019 1 130 . 1 1 15 15 PRO HD2 H 1 3.534 0.02 . 2 . . . . 15 PRO HD2 . 11019 1 131 . 1 1 15 15 PRO HG2 H 1 1.950 0.02 . 2 . . . . 15 PRO HG2 . 11019 1 132 . 1 1 16 16 PRO CD C 13 47.740 0.4 . 1 . . . . 16 PRO CD . 11019 1 133 . 1 1 16 16 PRO CA C 13 60.463 0.4 . 1 . . . . 16 PRO CA . 11019 1 134 . 1 1 16 16 PRO HA H 1 4.285 0.02 . 1 . . . . 16 PRO HA . 11019 1 135 . 1 1 16 16 PRO CB C 13 29.169 0.4 . 1 . . . . 16 PRO CB . 11019 1 136 . 1 1 16 16 PRO HB3 H 1 2.217 0.02 . 2 . . . . 16 PRO HB3 . 11019 1 137 . 1 1 16 16 PRO CG C 13 24.420 0.4 . 1 . . . . 16 PRO CG . 11019 1 138 . 1 1 16 16 PRO HG3 H 1 1.905 0.02 . 2 . . . . 16 PRO HG3 . 11019 1 139 . 1 1 16 16 PRO HD3 H 1 3.526 0.02 . 2 . . . . 16 PRO HD3 . 11019 1 140 . 1 1 16 16 PRO HB2 H 1 1.836 0.02 . 2 . . . . 16 PRO HB2 . 11019 1 141 . 1 1 16 16 PRO HD2 H 1 3.690 0.02 . 2 . . . . 16 PRO HD2 . 11019 1 142 . 1 1 16 16 PRO HG2 H 1 1.905 0.02 . 2 . . . . 16 PRO HG2 . 11019 1 143 . 1 1 17 17 GLU N N 15 120.490 0.4 . 1 . . . . 17 GLU N . 11019 1 144 . 1 1 17 17 GLU H H 1 8.544 0.02 . 1 . . . . 17 GLU H . 11019 1 145 . 1 1 17 17 GLU CA C 13 54.139 0.4 . 1 . . . . 17 GLU CA . 11019 1 146 . 1 1 17 17 GLU HA H 1 4.131 0.02 . 1 . . . . 17 GLU HA . 11019 1 147 . 1 1 17 17 GLU CB C 13 27.107 0.4 . 1 . . . . 17 GLU CB . 11019 1 148 . 1 1 17 17 GLU HB3 H 1 1.925 0.02 . 2 . . . . 17 GLU HB3 . 11019 1 149 . 1 1 17 17 GLU CG C 13 33.450 0.4 . 1 . . . . 17 GLU CG . 11019 1 150 . 1 1 17 17 GLU HG3 H 1 2.193 0.02 . 2 . . . . 17 GLU HG3 . 11019 1 151 . 1 1 17 17 GLU C C 13 173.973 0.4 . 1 . . . . 17 GLU C . 11019 1 152 . 1 1 17 17 GLU HB2 H 1 1.842 0.02 . 2 . . . . 17 GLU HB2 . 11019 1 153 . 1 1 17 17 GLU HG2 H 1 2.151 0.02 . 2 . . . . 17 GLU HG2 . 11019 1 154 . 1 1 18 18 SER N N 15 116.415 0.4 . 1 . . . . 18 SER N . 11019 1 155 . 1 1 18 18 SER H H 1 8.238 0.02 . 1 . . . . 18 SER H . 11019 1 156 . 1 1 18 18 SER CA C 13 55.493 0.4 . 1 . . . . 18 SER CA . 11019 1 157 . 1 1 18 18 SER HA H 1 4.294 0.02 . 1 . . . . 18 SER HA . 11019 1 158 . 1 1 18 18 SER CB C 13 60.955 0.4 . 1 . . . . 18 SER CB . 11019 1 159 . 1 1 18 18 SER HB3 H 1 3.796 0.02 . 2 . . . . 18 SER HB3 . 11019 1 160 . 1 1 18 18 SER C C 13 171.987 0.4 . 1 . . . . 18 SER C . 11019 1 161 . 1 1 18 18 SER HB2 H 1 3.720 0.02 . 2 . . . . 18 SER HB2 . 11019 1 162 . 1 1 19 19 GLN N N 15 122.129 0.4 . 1 . . . . 19 GLN N . 11019 1 163 . 1 1 19 19 GLN H H 1 8.257 0.02 . 1 . . . . 19 GLN H . 11019 1 164 . 1 1 19 19 GLN CA C 13 52.984 0.4 . 1 . . . . 19 GLN CA . 11019 1 165 . 1 1 19 19 GLN HA H 1 4.218 0.02 . 1 . . . . 19 GLN HA . 11019 1 166 . 1 1 19 19 GLN CB C 13 26.447 0.4 . 1 . . . . 19 GLN CB . 11019 1 167 . 1 1 19 19 GLN HB3 H 1 1.841 0.02 . 2 . . . . 19 GLN HB3 . 11019 1 168 . 1 1 19 19 GLN CG C 13 31.081 0.4 . 1 . . . . 19 GLN CG . 11019 1 169 . 1 1 19 19 GLN HG3 H 1 2.256 0.02 . 2 . . . . 19 GLN HG3 . 11019 1 170 . 1 1 19 19 GLN NE2 N 15 112.600 0.4 . 1 . . . . 19 GLN NE2 . 11019 1 171 . 1 1 19 19 GLN HE21 H 1 6.780 0.02 . 2 . . . . 19 GLN HE21 . 11019 1 172 . 1 1 19 19 GLN HE22 H 1 7.440 0.02 . 2 . . . . 19 GLN HE22 . 11019 1 173 . 1 1 19 19 GLN C C 13 173.175 0.4 . 1 . . . . 19 GLN C . 11019 1 174 . 1 1 19 19 GLN HB2 H 1 2.031 0.02 . 2 . . . . 19 GLN HB2 . 11019 1 175 . 1 1 19 19 GLN HG2 H 1 2.256 0.02 . 2 . . . . 19 GLN HG2 . 11019 1 176 . 1 1 20 20 GLU N N 15 121.680 0.4 . 1 . . . . 20 GLU N . 11019 1 177 . 1 1 20 20 GLU H H 1 8.253 0.02 . 1 . . . . 20 GLU H . 11019 1 178 . 1 1 20 20 GLU CA C 13 53.801 0.4 . 1 . . . . 20 GLU CA . 11019 1 179 . 1 1 20 20 GLU HA H 1 4.124 0.02 . 1 . . . . 20 GLU HA . 11019 1 180 . 1 1 20 20 GLU CB C 13 27.191 0.4 . 1 . . . . 20 GLU CB . 11019 1 181 . 1 1 20 20 GLU HB3 H 1 1.868 0.02 . 2 . . . . 20 GLU HB3 . 11019 1 182 . 1 1 20 20 GLU CG C 13 33.397 0.4 . 1 . . . . 20 GLU CG . 11019 1 183 . 1 1 20 20 GLU HG3 H 1 2.178 0.02 . 2 . . . . 20 GLU HG3 . 11019 1 184 . 1 1 20 20 GLU C C 13 173.540 0.4 . 1 . . . . 20 GLU C . 11019 1 185 . 1 1 20 20 GLU HB2 H 1 1.868 0.02 . 2 . . . . 20 GLU HB2 . 11019 1 186 . 1 1 20 20 GLU HG2 H 1 2.178 0.02 . 2 . . . . 20 GLU HG2 . 11019 1 187 . 1 1 21 21 LYS N N 15 122.767 0.4 . 1 . . . . 21 LYS N . 11019 1 188 . 1 1 21 21 LYS H H 1 8.260 0.02 . 1 . . . . 21 LYS H . 11019 1 189 . 1 1 21 21 LYS CA C 13 53.277 0.4 . 1 . . . . 21 LYS CA . 11019 1 190 . 1 1 21 21 LYS HA H 1 4.180 0.02 . 1 . . . . 21 LYS HA . 11019 1 191 . 1 1 21 21 LYS CB C 13 29.599 0.4 . 1 . . . . 21 LYS CB . 11019 1 192 . 1 1 21 21 LYS HB3 H 1 1.724 0.02 . 2 . . . . 21 LYS HB3 . 11019 1 193 . 1 1 21 21 LYS CG C 13 21.902 0.4 . 1 . . . . 21 LYS CG . 11019 1 194 . 1 1 21 21 LYS HG3 H 1 1.605 0.02 . 2 . . . . 21 LYS HG3 . 11019 1 195 . 1 1 21 21 LYS C C 13 173.483 0.4 . 1 . . . . 21 LYS C . 11019 1 196 . 1 1 21 21 LYS HB2 H 1 1.724 0.02 . 2 . . . . 21 LYS HB2 . 11019 1 197 . 1 1 21 21 LYS HG2 H 1 1.605 0.02 . 2 . . . . 21 LYS HG2 . 11019 1 198 . 1 1 22 22 LYS N N 15 123.811 0.4 . 1 . . . . 22 LYS N . 11019 1 199 . 1 1 22 22 LYS H H 1 8.220 0.02 . 1 . . . . 22 LYS H . 11019 1 200 . 1 1 22 22 LYS CA C 13 51.146 0.4 . 1 . . . . 22 LYS CA . 11019 1 201 . 1 1 22 22 LYS HA H 1 4.550 0.02 . 1 . . . . 22 LYS HA . 11019 1 202 . 1 1 22 22 LYS CB C 13 29.500 0.4 . 1 . . . . 22 LYS CB . 11019 1 203 . 1 1 22 22 LYS HB3 H 1 1.650 0.02 . 2 . . . . 22 LYS HB3 . 11019 1 204 . 1 1 22 22 LYS CG C 13 21.600 0.4 . 1 . . . . 22 LYS CG . 11019 1 205 . 1 1 22 22 LYS HG3 H 1 1.380 0.02 . 2 . . . . 22 LYS HG3 . 11019 1 206 . 1 1 22 22 LYS CD C 13 26.200 0.4 . 1 . . . . 22 LYS CD . 11019 1 207 . 1 1 22 22 LYS HD3 H 1 1.620 0.02 . 2 . . . . 22 LYS HD3 . 11019 1 208 . 1 1 22 22 LYS CE C 13 39.100 0.4 . 1 . . . . 22 LYS CE . 11019 1 209 . 1 1 22 22 LYS HE3 H 1 2.920 0.02 . 2 . . . . 22 LYS HE3 . 11019 1 210 . 1 1 22 22 LYS C C 13 171.569 0.4 . 1 . . . . 22 LYS C . 11019 1 211 . 1 1 22 22 LYS HB2 H 1 1.750 0.02 . 2 . . . . 22 LYS HB2 . 11019 1 212 . 1 1 22 22 LYS HD2 H 1 1.620 0.02 . 2 . . . . 22 LYS HD2 . 11019 1 213 . 1 1 22 22 LYS HE2 H 1 2.920 0.02 . 2 . . . . 22 LYS HE2 . 11019 1 214 . 1 1 22 22 LYS HG2 H 1 1.380 0.02 . 2 . . . . 22 LYS HG2 . 11019 1 215 . 1 1 23 23 PRO CD C 13 47.800 0.4 . 1 . . . . 23 PRO CD . 11019 1 216 . 1 1 23 23 PRO CA C 13 60.300 0.4 . 1 . . . . 23 PRO CA . 11019 1 217 . 1 1 23 23 PRO HA H 1 4.330 0.02 . 1 . . . . 23 PRO HA . 11019 1 218 . 1 1 23 23 PRO CB C 13 29.300 0.4 . 1 . . . . 23 PRO CB . 11019 1 219 . 1 1 23 23 PRO CG C 13 24.500 0.4 . 1 . . . . 23 PRO CG . 11019 1 220 . 1 1 23 23 PRO HG3 H 1 1.950 0.02 . 2 . . . . 23 PRO HG3 . 11019 1 221 . 1 1 23 23 PRO HD3 H 1 3.570 0.02 . 2 . . . . 23 PRO HD3 . 11019 1 222 . 1 1 23 23 PRO C C 13 174.000 0.4 . 1 . . . . 23 PRO C . 11019 1 223 . 1 1 23 23 PRO HD2 H 1 3.670 0.02 . 2 . . . . 23 PRO HD2 . 11019 1 224 . 1 1 23 23 PRO HG2 H 1 1.950 0.02 . 2 . . . . 23 PRO HG2 . 11019 1 225 . 1 1 24 24 LEU N N 15 123.026 0.4 . 1 . . . . 24 LEU N . 11019 1 226 . 1 1 24 24 LEU H H 1 8.271 0.02 . 1 . . . . 24 LEU H . 11019 1 227 . 1 1 24 24 LEU CA C 13 52.327 0.4 . 1 . . . . 24 LEU CA . 11019 1 228 . 1 1 24 24 LEU HA H 1 4.263 0.02 . 1 . . . . 24 LEU HA . 11019 1 229 . 1 1 24 24 LEU CB C 13 39.500 0.4 . 1 . . . . 24 LEU CB . 11019 1 230 . 1 1 24 24 LEU HB3 H 1 1.540 0.02 . 2 . . . . 24 LEU HB3 . 11019 1 231 . 1 1 24 24 LEU CG C 13 24.159 0.4 . 1 . . . . 24 LEU CG . 11019 1 232 . 1 1 24 24 LEU HG H 1 1.512 0.02 . 1 . . . . 24 LEU HG . 11019 1 233 . 1 1 24 24 LEU HD11 H 1 0.750 0.02 . 2 . . . . 24 LEU HD1 . 11019 1 234 . 1 1 24 24 LEU HD12 H 1 0.750 0.02 . 2 . . . . 24 LEU HD1 . 11019 1 235 . 1 1 24 24 LEU HD13 H 1 0.750 0.02 . 2 . . . . 24 LEU HD1 . 11019 1 236 . 1 1 24 24 LEU HD21 H 1 0.740 0.02 . 2 . . . . 24 LEU HD2 . 11019 1 237 . 1 1 24 24 LEU HD22 H 1 0.740 0.02 . 2 . . . . 24 LEU HD2 . 11019 1 238 . 1 1 24 24 LEU HD23 H 1 0.740 0.02 . 2 . . . . 24 LEU HD2 . 11019 1 239 . 1 1 24 24 LEU CD1 C 13 21.952 0.4 . 1 . . . . 24 LEU CD1 . 11019 1 240 . 1 1 24 24 LEU CD2 C 13 20.735 0.4 . 1 . . . . 24 LEU CD2 . 11019 1 241 . 1 1 24 24 LEU C C 13 174.539 0.4 . 1 . . . . 24 LEU C . 11019 1 242 . 1 1 24 24 LEU HB2 H 1 1.432 0.02 . 2 . . . . 24 LEU HB2 . 11019 1 243 . 1 1 25 25 LYS N N 15 123.527 0.4 . 1 . . . . 25 LYS N . 11019 1 244 . 1 1 25 25 LYS H H 1 8.170 0.02 . 1 . . . . 25 LYS H . 11019 1 245 . 1 1 25 25 LYS CA C 13 53.300 0.4 . 1 . . . . 25 LYS CA . 11019 1 246 . 1 1 25 25 LYS HA H 1 4.260 0.02 . 1 . . . . 25 LYS HA . 11019 1 247 . 1 1 25 25 LYS CB C 13 29.900 0.4 . 1 . . . . 25 LYS CB . 11019 1 248 . 1 1 25 25 LYS HB3 H 1 1.700 0.02 . 2 . . . . 25 LYS HB3 . 11019 1 249 . 1 1 25 25 LYS C C 13 172.201 0.4 . 1 . . . . 25 LYS C . 11019 1 250 . 1 1 25 25 LYS HB2 H 1 1.700 0.02 . 2 . . . . 25 LYS HB2 . 11019 1 251 . 1 1 28 28 CYS CA C 13 55.186 0.4 . 1 . . . . 28 CYS CA . 11019 1 252 . 1 1 28 28 CYS HA H 1 4.368 0.02 . 1 . . . . 28 CYS HA . 11019 1 253 . 1 1 28 28 CYS CB C 13 25.730 0.4 . 1 . . . . 28 CYS CB . 11019 1 254 . 1 1 28 28 CYS HB3 H 1 2.844 0.02 . 2 . . . . 28 CYS HB3 . 11019 1 255 . 1 1 28 28 CYS HB2 H 1 2.844 0.02 . 2 . . . . 28 CYS HB2 . 11019 1 256 . 1 1 29 29 ALA N N 15 125.015 0.4 . 1 . . . . 29 ALA N . 11019 1 257 . 1 1 29 29 ALA H H 1 7.672 0.02 . 1 . . . . 29 ALA H . 11019 1 258 . 1 1 29 29 ALA CA C 13 49.278 0.4 . 1 . . . . 29 ALA CA . 11019 1 259 . 1 1 29 29 ALA HA H 1 4.206 0.02 . 1 . . . . 29 ALA HA . 11019 1 260 . 1 1 29 29 ALA HB1 H 1 1.210 0.02 . 1 . . . . 29 ALA HB . 11019 1 261 . 1 1 29 29 ALA HB2 H 1 1.210 0.02 . 1 . . . . 29 ALA HB . 11019 1 262 . 1 1 29 29 ALA HB3 H 1 1.210 0.02 . 1 . . . . 29 ALA HB . 11019 1 263 . 1 1 29 29 ALA CB C 13 17.399 0.4 . 1 . . . . 29 ALA CB . 11019 1 264 . 1 1 29 29 ALA C C 13 173.420 0.4 . 1 . . . . 29 ALA C . 11019 1 265 . 1 1 30 30 CYS N N 15 115.942 0.4 . 1 . . . . 30 CYSS N . 11019 1 266 . 1 1 30 30 CYS H H 1 9.088 0.02 . 1 . . . . 30 CYSS H . 11019 1 267 . 1 1 30 30 CYS CA C 13 55.841 0.4 . 1 . . . . 30 CYSS CA . 11019 1 268 . 1 1 30 30 CYS HA H 1 4.331 0.02 . 1 . . . . 30 CYSS HA . 11019 1 269 . 1 1 30 30 CYS CB C 13 40.666 0.4 . 1 . . . . 30 CYSS CB . 11019 1 270 . 1 1 30 30 CYS HB2 H 1 3.774 0.02 . 2 . . . . 30 CYSS HB2 . 11019 1 271 . 1 1 30 30 CYS HB3 H 1 3.156 0.02 . 2 . . . . 30 CYSS HB3 . 11019 1 272 . 1 1 30 30 CYS C C 13 169.427 0.4 . 1 . . . . 30 CYSS C . 11019 1 273 . 1 1 31 31 PRO CD C 13 47.645 0.4 . 1 . . . . 31 PRO CD . 11019 1 274 . 1 1 31 31 PRO CA C 13 62.135 0.4 . 1 . . . . 31 PRO CA . 11019 1 275 . 1 1 31 31 PRO HA H 1 4.126 0.02 . 1 . . . . 31 PRO HA . 11019 1 276 . 1 1 31 31 PRO CB C 13 28.204 0.4 . 1 . . . . 31 PRO CB . 11019 1 277 . 1 1 31 31 PRO HB3 H 1 2.072 0.02 . 2 . . . . 31 PRO HB3 . 11019 1 278 . 1 1 31 31 PRO CG C 13 24.798 0.4 . 1 . . . . 31 PRO CG . 11019 1 279 . 1 1 31 31 PRO HG3 H 1 2.021 0.02 . 2 . . . . 31 PRO HG3 . 11019 1 280 . 1 1 31 31 PRO HD3 H 1 3.724 0.02 . 2 . . . . 31 PRO HD3 . 11019 1 281 . 1 1 31 31 PRO C C 13 177.200 0.4 . 1 . . . . 31 PRO C . 11019 1 282 . 1 1 31 31 PRO HB2 H 1 1.906 0.02 . 2 . . . . 31 PRO HB2 . 11019 1 283 . 1 1 31 31 PRO HD2 H 1 3.573 0.02 . 2 . . . . 31 PRO HD2 . 11019 1 284 . 1 1 31 31 PRO HG2 H 1 2.021 0.02 . 2 . . . . 31 PRO HG2 . 11019 1 285 . 1 1 32 32 GLU N N 15 119.052 0.4 . 1 . . . . 32 GLU N . 11019 1 286 . 1 1 32 32 GLU H H 1 8.076 0.02 . 1 . . . . 32 GLU H . 11019 1 287 . 1 1 32 32 GLU CA C 13 57.453 0.4 . 1 . . . . 32 GLU CA . 11019 1 288 . 1 1 32 32 GLU HA H 1 4.035 0.02 . 1 . . . . 32 GLU HA . 11019 1 289 . 1 1 32 32 GLU CB C 13 25.876 0.4 . 1 . . . . 32 GLU CB . 11019 1 290 . 1 1 32 32 GLU HB3 H 1 2.085 0.02 . 2 . . . . 32 GLU HB3 . 11019 1 291 . 1 1 32 32 GLU CG C 13 33.801 0.4 . 1 . . . . 32 GLU CG . 11019 1 292 . 1 1 32 32 GLU HG3 H 1 2.287 0.02 . 2 . . . . 32 GLU HG3 . 11019 1 293 . 1 1 32 32 GLU C C 13 177.687 0.4 . 1 . . . . 32 GLU C . 11019 1 294 . 1 1 32 32 GLU HB2 H 1 1.985 0.02 . 2 . . . . 32 GLU HB2 . 11019 1 295 . 1 1 32 32 GLU HG2 H 1 2.221 0.02 . 2 . . . . 32 GLU HG2 . 11019 1 296 . 1 1 33 33 THR N N 15 112.749 0.4 . 1 . . . . 33 THR N . 11019 1 297 . 1 1 33 33 THR H H 1 8.610 0.02 . 1 . . . . 33 THR H . 11019 1 298 . 1 1 33 33 THR CA C 13 61.708 0.4 . 1 . . . . 33 THR CA . 11019 1 299 . 1 1 33 33 THR HA H 1 3.969 0.02 . 1 . . . . 33 THR HA . 11019 1 300 . 1 1 33 33 THR CB C 13 63.933 0.4 . 1 . . . . 33 THR CB . 11019 1 301 . 1 1 33 33 THR HB H 1 4.128 0.02 . 1 . . . . 33 THR HB . 11019 1 302 . 1 1 33 33 THR HG21 H 1 1.172 0.02 . 1 . . . . 33 THR HG2 . 11019 1 303 . 1 1 33 33 THR HG22 H 1 1.172 0.02 . 1 . . . . 33 THR HG2 . 11019 1 304 . 1 1 33 33 THR HG23 H 1 1.172 0.02 . 1 . . . . 33 THR HG2 . 11019 1 305 . 1 1 33 33 THR CG2 C 13 19.502 0.4 . 1 . . . . 33 THR CG2 . 11019 1 306 . 1 1 33 33 THR C C 13 177.038 0.4 . 1 . . . . 33 THR C . 11019 1 307 . 1 1 34 34 LYS N N 15 127.030 0.4 . 1 . . . . 34 LYS N . 11019 1 308 . 1 1 34 34 LYS H H 1 7.961 0.02 . 1 . . . . 34 LYS H . 11019 1 309 . 1 1 34 34 LYS CA C 13 57.824 0.4 . 1 . . . . 34 LYS CA . 11019 1 310 . 1 1 34 34 LYS HA H 1 2.749 0.02 . 1 . . . . 34 LYS HA . 11019 1 311 . 1 1 34 34 LYS CB C 13 30.199 0.4 . 1 . . . . 34 LYS CB . 11019 1 312 . 1 1 34 34 LYS HB3 H 1 1.613 0.02 . 2 . . . . 34 LYS HB3 . 11019 1 313 . 1 1 34 34 LYS CG C 13 22.272 0.4 . 1 . . . . 34 LYS CG . 11019 1 314 . 1 1 34 34 LYS HG3 H 1 1.170 0.02 . 2 . . . . 34 LYS HG3 . 11019 1 315 . 1 1 34 34 LYS CD C 13 26.319 0.4 . 1 . . . . 34 LYS CD . 11019 1 316 . 1 1 34 34 LYS HD3 H 1 1.428 0.02 . 2 . . . . 34 LYS HD3 . 11019 1 317 . 1 1 34 34 LYS CE C 13 39.455 0.4 . 1 . . . . 34 LYS CE . 11019 1 318 . 1 1 34 34 LYS HE3 H 1 2.826 0.02 . 2 . . . . 34 LYS HE3 . 11019 1 319 . 1 1 34 34 LYS C C 13 174.595 0.4 . 1 . . . . 34 LYS C . 11019 1 320 . 1 1 34 34 LYS HB2 H 1 1.538 0.02 . 2 . . . . 34 LYS HB2 . 11019 1 321 . 1 1 34 34 LYS HD2 H 1 1.559 0.02 . 2 . . . . 34 LYS HD2 . 11019 1 322 . 1 1 34 34 LYS HE2 H 1 2.826 0.02 . 2 . . . . 34 LYS HE2 . 11019 1 323 . 1 1 34 34 LYS HG2 H 1 0.712 0.02 . 2 . . . . 34 LYS HG2 . 11019 1 324 . 1 1 35 35 LYS N N 15 117.842 0.4 . 1 . . . . 35 LYS N . 11019 1 325 . 1 1 35 35 LYS H H 1 7.718 0.02 . 1 . . . . 35 LYS H . 11019 1 326 . 1 1 35 35 LYS CA C 13 56.493 0.4 . 1 . . . . 35 LYS CA . 11019 1 327 . 1 1 35 35 LYS HA H 1 3.861 0.02 . 1 . . . . 35 LYS HA . 11019 1 328 . 1 1 35 35 LYS CB C 13 29.507 0.4 . 1 . . . . 35 LYS CB . 11019 1 329 . 1 1 35 35 LYS HB3 H 1 1.801 0.02 . 2 . . . . 35 LYS HB3 . 11019 1 330 . 1 1 35 35 LYS CG C 13 21.958 0.4 . 1 . . . . 35 LYS CG . 11019 1 331 . 1 1 35 35 LYS HG3 H 1 1.341 0.02 . 2 . . . . 35 LYS HG3 . 11019 1 332 . 1 1 35 35 LYS CD C 13 26.330 0.4 . 1 . . . . 35 LYS CD . 11019 1 333 . 1 1 35 35 LYS HD3 H 1 1.584 0.02 . 2 . . . . 35 LYS HD3 . 11019 1 334 . 1 1 35 35 LYS CE C 13 39.144 0.4 . 1 . . . . 35 LYS CE . 11019 1 335 . 1 1 35 35 LYS HE3 H 1 2.850 0.02 . 2 . . . . 35 LYS HE3 . 11019 1 336 . 1 1 35 35 LYS C C 13 176.713 0.4 . 1 . . . . 35 LYS C . 11019 1 337 . 1 1 35 35 LYS HB2 H 1 1.740 0.02 . 2 . . . . 35 LYS HB2 . 11019 1 338 . 1 1 35 35 LYS HD2 H 1 1.584 0.02 . 2 . . . . 35 LYS HD2 . 11019 1 339 . 1 1 35 35 LYS HE2 H 1 2.850 0.02 . 2 . . . . 35 LYS HE2 . 11019 1 340 . 1 1 35 35 LYS HG2 H 1 1.461 0.02 . 2 . . . . 35 LYS HG2 . 11019 1 341 . 1 1 36 36 ALA N N 15 119.853 0.4 . 1 . . . . 36 ALA N . 11019 1 342 . 1 1 36 36 ALA H H 1 7.459 0.02 . 1 . . . . 36 ALA H . 11019 1 343 . 1 1 36 36 ALA CA C 13 51.984 0.4 . 1 . . . . 36 ALA CA . 11019 1 344 . 1 1 36 36 ALA HA H 1 4.025 0.02 . 1 . . . . 36 ALA HA . 11019 1 345 . 1 1 36 36 ALA HB1 H 1 1.348 0.02 . 1 . . . . 36 ALA HB . 11019 1 346 . 1 1 36 36 ALA HB2 H 1 1.348 0.02 . 1 . . . . 36 ALA HB . 11019 1 347 . 1 1 36 36 ALA HB3 H 1 1.348 0.02 . 1 . . . . 36 ALA HB . 11019 1 348 . 1 1 36 36 ALA CB C 13 15.429 0.4 . 1 . . . . 36 ALA CB . 11019 1 349 . 1 1 36 36 ALA C C 13 177.731 0.4 . 1 . . . . 36 ALA C . 11019 1 350 . 1 1 37 37 ARG N N 15 118.520 0.4 . 1 . . . . 37 ARG N . 11019 1 351 . 1 1 37 37 ARG H H 1 7.816 0.02 . 1 . . . . 37 ARG H . 11019 1 352 . 1 1 37 37 ARG CA C 13 56.801 0.4 . 1 . . . . 37 ARG CA . 11019 1 353 . 1 1 37 37 ARG HA H 1 3.619 0.02 . 1 . . . . 37 ARG HA . 11019 1 354 . 1 1 37 37 ARG CB C 13 27.215 0.4 . 1 . . . . 37 ARG CB . 11019 1 355 . 1 1 37 37 ARG HB3 H 1 1.608 0.02 . 2 . . . . 37 ARG HB3 . 11019 1 356 . 1 1 37 37 ARG CG C 13 22.577 0.4 . 1 . . . . 37 ARG CG . 11019 1 357 . 1 1 37 37 ARG HG3 H 1 1.454 0.02 . 2 . . . . 37 ARG HG3 . 11019 1 358 . 1 1 37 37 ARG CD C 13 40.792 0.4 . 1 . . . . 37 ARG CD . 11019 1 359 . 1 1 37 37 ARG HD3 H 1 3.289 0.02 . 2 . . . . 37 ARG HD3 . 11019 1 360 . 1 1 37 37 ARG HE H 1 6.170 0.02 . 1 . . . . 37 ARG HE . 11019 1 361 . 1 1 37 37 ARG C C 13 174.278 0.4 . 1 . . . . 37 ARG C . 11019 1 362 . 1 1 37 37 ARG HB2 H 1 1.953 0.02 . 2 . . . . 37 ARG HB2 . 11019 1 363 . 1 1 37 37 ARG HD2 H 1 2.744 0.02 . 2 . . . . 37 ARG HD2 . 11019 1 364 . 1 1 37 37 ARG HG2 H 1 1.230 0.02 . 2 . . . . 37 ARG HG2 . 11019 1 365 . 1 1 38 38 ASP N N 15 120.078 0.4 . 1 . . . . 38 ASP N . 11019 1 366 . 1 1 38 38 ASP H H 1 8.720 0.02 . 1 . . . . 38 ASP H . 11019 1 367 . 1 1 38 38 ASP CA C 13 54.757 0.4 . 1 . . . . 38 ASP CA . 11019 1 368 . 1 1 38 38 ASP HA H 1 4.124 0.02 . 1 . . . . 38 ASP HA . 11019 1 369 . 1 1 38 38 ASP CB C 13 36.154 0.4 . 1 . . . . 38 ASP CB . 11019 1 370 . 1 1 38 38 ASP HB3 H 1 2.496 0.02 . 2 . . . . 38 ASP HB3 . 11019 1 371 . 1 1 38 38 ASP C C 13 175.682 0.4 . 1 . . . . 38 ASP C . 11019 1 372 . 1 1 38 38 ASP HB2 H 1 2.496 0.02 . 2 . . . . 38 ASP HB2 . 11019 1 373 . 1 1 39 39 ALA N N 15 120.713 0.4 . 1 . . . . 39 ALA N . 11019 1 374 . 1 1 39 39 ALA H H 1 7.949 0.02 . 1 . . . . 39 ALA H . 11019 1 375 . 1 1 39 39 ALA CA C 13 52.036 0.4 . 1 . . . . 39 ALA CA . 11019 1 376 . 1 1 39 39 ALA HA H 1 4.013 0.02 . 1 . . . . 39 ALA HA . 11019 1 377 . 1 1 39 39 ALA HB1 H 1 1.360 0.02 . 1 . . . . 39 ALA HB . 11019 1 378 . 1 1 39 39 ALA HB2 H 1 1.360 0.02 . 1 . . . . 39 ALA HB . 11019 1 379 . 1 1 39 39 ALA HB3 H 1 1.360 0.02 . 1 . . . . 39 ALA HB . 11019 1 380 . 1 1 39 39 ALA CB C 13 15.229 0.4 . 1 . . . . 39 ALA CB . 11019 1 381 . 1 1 39 39 ALA C C 13 176.833 0.4 . 1 . . . . 39 ALA C . 11019 1 382 . 1 1 40 40 CYS N N 15 117.561 0.4 . 1 . . . . 40 CYSS N . 11019 1 383 . 1 1 40 40 CYS H H 1 7.314 0.02 . 1 . . . . 40 CYSS H . 11019 1 384 . 1 1 40 40 CYS CA C 13 57.788 0.4 . 1 . . . . 40 CYSS CA . 11019 1 385 . 1 1 40 40 CYS HA H 1 4.154 0.02 . 1 . . . . 40 CYSS HA . 11019 1 386 . 1 1 40 40 CYS CB C 13 36.566 0.4 . 1 . . . . 40 CYSS CB . 11019 1 387 . 1 1 40 40 CYS HB2 H 1 3.303 0.02 . 2 . . . . 40 CYSS HB2 . 11019 1 388 . 1 1 40 40 CYS HB3 H 1 2.874 0.02 . 2 . . . . 40 CYSS HB3 . 11019 1 389 . 1 1 40 40 CYS C C 13 173.882 0.4 . 1 . . . . 40 CYSS C . 11019 1 390 . 1 1 41 41 ILE N N 15 121.518 0.4 . 1 . . . . 41 ILE N . 11019 1 391 . 1 1 41 41 ILE H H 1 8.296 0.02 . 1 . . . . 41 ILE H . 11019 1 392 . 1 1 41 41 ILE CA C 13 63.678 0.4 . 1 . . . . 41 ILE CA . 11019 1 393 . 1 1 41 41 ILE HA H 1 3.022 0.02 . 1 . . . . 41 ILE HA . 11019 1 394 . 1 1 41 41 ILE CB C 13 35.179 0.4 . 1 . . . . 41 ILE CB . 11019 1 395 . 1 1 41 41 ILE HB H 1 1.758 0.02 . 1 . . . . 41 ILE HB . 11019 1 396 . 1 1 41 41 ILE HG21 H 1 0.778 0.02 . 1 . . . . 41 ILE HG2 . 11019 1 397 . 1 1 41 41 ILE HG22 H 1 0.778 0.02 . 1 . . . . 41 ILE HG2 . 11019 1 398 . 1 1 41 41 ILE HG23 H 1 0.778 0.02 . 1 . . . . 41 ILE HG2 . 11019 1 399 . 1 1 41 41 ILE CG2 C 13 14.151 0.4 . 1 . . . . 41 ILE CG2 . 11019 1 400 . 1 1 41 41 ILE CG1 C 13 27.599 0.4 . 1 . . . . 41 ILE CG1 . 11019 1 401 . 1 1 41 41 ILE HG13 H 1 1.861 0.02 . 2 . . . . 41 ILE HG13 . 11019 1 402 . 1 1 41 41 ILE HD11 H 1 0.757 0.02 . 1 . . . . 41 ILE HD1 . 11019 1 403 . 1 1 41 41 ILE HD12 H 1 0.757 0.02 . 1 . . . . 41 ILE HD1 . 11019 1 404 . 1 1 41 41 ILE HD13 H 1 0.757 0.02 . 1 . . . . 41 ILE HD1 . 11019 1 405 . 1 1 41 41 ILE CD1 C 13 11.147 0.4 . 1 . . . . 41 ILE CD1 . 11019 1 406 . 1 1 41 41 ILE C C 13 176.190 0.4 . 1 . . . . 41 ILE C . 11019 1 407 . 1 1 41 41 ILE HG12 H 1 0.514 0.02 . 2 . . . . 41 ILE HG12 . 11019 1 408 . 1 1 42 42 ILE N N 15 118.860 0.4 . 1 . . . . 42 ILE N . 11019 1 409 . 1 1 42 42 ILE H H 1 7.719 0.02 . 1 . . . . 42 ILE H . 11019 1 410 . 1 1 42 42 ILE CA C 13 61.309 0.4 . 1 . . . . 42 ILE CA . 11019 1 411 . 1 1 42 42 ILE HA H 1 3.685 0.02 . 1 . . . . 42 ILE HA . 11019 1 412 . 1 1 42 42 ILE CB C 13 35.353 0.4 . 1 . . . . 42 ILE CB . 11019 1 413 . 1 1 42 42 ILE HB H 1 1.735 0.02 . 1 . . . . 42 ILE HB . 11019 1 414 . 1 1 42 42 ILE HG21 H 1 0.833 0.02 . 1 . . . . 42 ILE HG2 . 11019 1 415 . 1 1 42 42 ILE HG22 H 1 0.833 0.02 . 1 . . . . 42 ILE HG2 . 11019 1 416 . 1 1 42 42 ILE HG23 H 1 0.833 0.02 . 1 . . . . 42 ILE HG2 . 11019 1 417 . 1 1 42 42 ILE CG2 C 13 14.684 0.4 . 1 . . . . 42 ILE CG2 . 11019 1 418 . 1 1 42 42 ILE CG1 C 13 26.281 0.4 . 1 . . . . 42 ILE CG1 . 11019 1 419 . 1 1 42 42 ILE HG13 H 1 1.515 0.02 . 2 . . . . 42 ILE HG13 . 11019 1 420 . 1 1 42 42 ILE HD11 H 1 0.752 0.02 . 1 . . . . 42 ILE HD1 . 11019 1 421 . 1 1 42 42 ILE HD12 H 1 0.752 0.02 . 1 . . . . 42 ILE HD1 . 11019 1 422 . 1 1 42 42 ILE HD13 H 1 0.752 0.02 . 1 . . . . 42 ILE HD1 . 11019 1 423 . 1 1 42 42 ILE CD1 C 13 10.496 0.4 . 1 . . . . 42 ILE CD1 . 11019 1 424 . 1 1 42 42 ILE C C 13 174.314 0.4 . 1 . . . . 42 ILE C . 11019 1 425 . 1 1 42 42 ILE HG12 H 1 1.156 0.02 . 2 . . . . 42 ILE HG12 . 11019 1 426 . 1 1 43 43 GLU N N 15 118.544 0.4 . 1 . . . . 43 GLU N . 11019 1 427 . 1 1 43 43 GLU H H 1 7.573 0.02 . 1 . . . . 43 GLU H . 11019 1 428 . 1 1 43 43 GLU CA C 13 56.130 0.4 . 1 . . . . 43 GLU CA . 11019 1 429 . 1 1 43 43 GLU HA H 1 4.044 0.02 . 1 . . . . 43 GLU HA . 11019 1 430 . 1 1 43 43 GLU CB C 13 28.264 0.4 . 1 . . . . 43 GLU CB . 11019 1 431 . 1 1 43 43 GLU HB3 H 1 1.968 0.02 . 2 . . . . 43 GLU HB3 . 11019 1 432 . 1 1 43 43 GLU CG C 13 33.531 0.4 . 1 . . . . 43 GLU CG . 11019 1 433 . 1 1 43 43 GLU HG3 H 1 2.056 0.02 . 2 . . . . 43 GLU HG3 . 11019 1 434 . 1 1 43 43 GLU C C 13 175.430 0.4 . 1 . . . . 43 GLU C . 11019 1 435 . 1 1 43 43 GLU HB2 H 1 2.015 0.02 . 2 . . . . 43 GLU HB2 . 11019 1 436 . 1 1 43 43 GLU HG2 H 1 2.335 0.02 . 2 . . . . 43 GLU HG2 . 11019 1 437 . 1 1 44 44 LYS N N 15 114.482 0.4 . 1 . . . . 44 LYS N . 11019 1 438 . 1 1 44 44 LYS H H 1 8.856 0.02 . 1 . . . . 44 LYS H . 11019 1 439 . 1 1 44 44 LYS CA C 13 53.835 0.4 . 1 . . . . 44 LYS CA . 11019 1 440 . 1 1 44 44 LYS HA H 1 4.460 0.02 . 1 . . . . 44 LYS HA . 11019 1 441 . 1 1 44 44 LYS CB C 13 32.784 0.4 . 1 . . . . 44 LYS CB . 11019 1 442 . 1 1 44 44 LYS HB3 H 1 1.759 0.02 . 2 . . . . 44 LYS HB3 . 11019 1 443 . 1 1 44 44 LYS CG C 13 22.485 0.4 . 1 . . . . 44 LYS CG . 11019 1 444 . 1 1 44 44 LYS HG3 H 1 1.419 0.02 . 2 . . . . 44 LYS HG3 . 11019 1 445 . 1 1 44 44 LYS CD C 13 26.560 0.4 . 1 . . . . 44 LYS CD . 11019 1 446 . 1 1 44 44 LYS HD3 H 1 1.584 0.02 . 2 . . . . 44 LYS HD3 . 11019 1 447 . 1 1 44 44 LYS CE C 13 39.362 0.4 . 1 . . . . 44 LYS CE . 11019 1 448 . 1 1 44 44 LYS HE3 H 1 2.888 0.02 . 2 . . . . 44 LYS HE3 . 11019 1 449 . 1 1 44 44 LYS C C 13 174.506 0.4 . 1 . . . . 44 LYS C . 11019 1 450 . 1 1 44 44 LYS HB2 H 1 1.928 0.02 . 2 . . . . 44 LYS HB2 . 11019 1 451 . 1 1 44 44 LYS HD2 H 1 1.584 0.02 . 2 . . . . 44 LYS HD2 . 11019 1 452 . 1 1 44 44 LYS HE2 H 1 2.888 0.02 . 2 . . . . 44 LYS HE2 . 11019 1 453 . 1 1 44 44 LYS HG2 H 1 1.275 0.02 . 2 . . . . 44 LYS HG2 . 11019 1 454 . 1 1 45 45 GLY N N 15 108.682 0.4 . 1 . . . . 45 GLY N . 11019 1 455 . 1 1 45 45 GLY H H 1 7.656 0.02 . 1 . . . . 45 GLY H . 11019 1 456 . 1 1 45 45 GLY CA C 13 41.400 0.4 . 1 . . . . 45 GLY CA . 11019 1 457 . 1 1 45 45 GLY HA3 H 1 4.574 0.02 . 2 . . . . 45 GLY HA3 . 11019 1 458 . 1 1 45 45 GLY C C 13 171.025 0.4 . 1 . . . . 45 GLY C . 11019 1 459 . 1 1 45 45 GLY HA2 H 1 3.808 0.02 . 2 . . . . 45 GLY HA2 . 11019 1 460 . 1 1 46 46 GLU N N 15 120.586 0.4 . 1 . . . . 46 GLU N . 11019 1 461 . 1 1 46 46 GLU H H 1 8.898 0.02 . 1 . . . . 46 GLU H . 11019 1 462 . 1 1 46 46 GLU CA C 13 58.478 0.4 . 1 . . . . 46 GLU CA . 11019 1 463 . 1 1 46 46 GLU HA H 1 3.396 0.02 . 1 . . . . 46 GLU HA . 11019 1 464 . 1 1 46 46 GLU CB C 13 26.876 0.4 . 1 . . . . 46 GLU CB . 11019 1 465 . 1 1 46 46 GLU HB3 H 1 1.830 0.02 . 2 . . . . 46 GLU HB3 . 11019 1 466 . 1 1 46 46 GLU CG C 13 33.579 0.4 . 1 . . . . 46 GLU CG . 11019 1 467 . 1 1 46 46 GLU HG3 H 1 2.071 0.02 . 2 . . . . 46 GLU HG3 . 11019 1 468 . 1 1 46 46 GLU C C 13 175.871 0.4 . 1 . . . . 46 GLU C . 11019 1 469 . 1 1 46 46 GLU HB2 H 1 1.947 0.02 . 2 . . . . 46 GLU HB2 . 11019 1 470 . 1 1 46 46 GLU HG2 H 1 2.071 0.02 . 2 . . . . 46 GLU HG2 . 11019 1 471 . 1 1 47 47 GLU N N 15 118.676 0.4 . 1 . . . . 47 GLU N . 11019 1 472 . 1 1 47 47 GLU H H 1 9.565 0.02 . 1 . . . . 47 GLU H . 11019 1 473 . 1 1 47 47 GLU CA C 13 55.924 0.4 . 1 . . . . 47 GLU CA . 11019 1 474 . 1 1 47 47 GLU HA H 1 3.914 0.02 . 1 . . . . 47 GLU HA . 11019 1 475 . 1 1 47 47 GLU CB C 13 25.399 0.4 . 1 . . . . 47 GLU CB . 11019 1 476 . 1 1 47 47 GLU HB3 H 1 1.656 0.02 . 2 . . . . 47 GLU HB3 . 11019 1 477 . 1 1 47 47 GLU CG C 13 32.880 0.4 . 1 . . . . 47 GLU CG . 11019 1 478 . 1 1 47 47 GLU HG3 H 1 1.682 0.02 . 2 . . . . 47 GLU HG3 . 11019 1 479 . 1 1 47 47 GLU C C 13 174.378 0.4 . 1 . . . . 47 GLU C . 11019 1 480 . 1 1 47 47 GLU HB2 H 1 1.722 0.02 . 2 . . . . 47 GLU HB2 . 11019 1 481 . 1 1 47 47 GLU HG2 H 1 1.846 0.02 . 2 . . . . 47 GLU HG2 . 11019 1 482 . 1 1 48 48 HIS N N 15 117.538 0.4 . 1 . . . . 48 HIS N . 11019 1 483 . 1 1 48 48 HIS H H 1 7.463 0.02 . 1 . . . . 48 HIS H . 11019 1 484 . 1 1 48 48 HIS CA C 13 53.170 0.4 . 1 . . . . 48 HIS CA . 11019 1 485 . 1 1 48 48 HIS HA H 1 4.874 0.02 . 1 . . . . 48 HIS HA . 11019 1 486 . 1 1 48 48 HIS CB C 13 28.861 0.4 . 1 . . . . 48 HIS CB . 11019 1 487 . 1 1 48 48 HIS HB3 H 1 2.717 0.02 . 2 . . . . 48 HIS HB3 . 11019 1 488 . 1 1 48 48 HIS ND1 N 15 224.000 0.4 . 1 . . . . 48 HIS ND1 . 11019 1 489 . 1 1 48 48 HIS NE2 N 15 176.500 0.4 . 1 . . . . 48 HIS NE2 . 11019 1 490 . 1 1 48 48 HIS HD2 H 1 7.134 0.02 . 1 . . . . 48 HIS HD2 . 11019 1 491 . 1 1 48 48 HIS HE1 H 1 7.752 0.02 . 1 . . . . 48 HIS HE1 . 11019 1 492 . 1 1 48 48 HIS C C 13 173.542 0.4 . 1 . . . . 48 HIS C . 11019 1 493 . 1 1 48 48 HIS HB2 H 1 3.344 0.02 . 2 . . . . 48 HIS HB2 . 11019 1 494 . 1 1 49 49 CYS N N 15 115.970 0.4 . 1 . . . . 49 CYSS N . 11019 1 495 . 1 1 49 49 CYS H H 1 7.446 0.02 . 1 . . . . 49 CYSS H . 11019 1 496 . 1 1 49 49 CYS CA C 13 51.601 0.4 . 1 . . . . 49 CYSS CA . 11019 1 497 . 1 1 49 49 CYS HA H 1 5.041 0.02 . 1 . . . . 49 CYSS HA . 11019 1 498 . 1 1 49 49 CYS CB C 13 39.508 0.4 . 1 . . . . 49 CYSS CB . 11019 1 499 . 1 1 49 49 CYS HB2 H 1 3.181 0.02 . 2 . . . . 49 CYSS HB2 . 11019 1 500 . 1 1 49 49 CYS HB3 H 1 2.372 0.02 . 2 . . . . 49 CYSS HB3 . 11019 1 501 . 1 1 49 49 CYS C C 13 173.888 0.4 . 1 . . . . 49 CYSS C . 11019 1 502 . 1 1 50 50 GLY N N 15 113.108 0.4 . 1 . . . . 50 GLY N . 11019 1 503 . 1 1 50 50 GLY H H 1 9.227 0.02 . 1 . . . . 50 GLY H . 11019 1 504 . 1 1 50 50 GLY CA C 13 45.489 0.4 . 1 . . . . 50 GLY CA . 11019 1 505 . 1 1 50 50 GLY HA3 H 1 3.696 0.02 . 2 . . . . 50 GLY HA3 . 11019 1 506 . 1 1 50 50 GLY C C 13 172.592 0.4 . 1 . . . . 50 GLY C . 11019 1 507 . 1 1 50 50 GLY HA2 H 1 4.081 0.02 . 2 . . . . 50 GLY HA2 . 11019 1 508 . 1 1 51 51 HIS CA C 13 56.434 0.4 . 1 . . . . 51 HIS CA . 11019 1 509 . 1 1 51 51 HIS HA H 1 4.481 0.02 . 1 . . . . 51 HIS HA . 11019 1 510 . 1 1 51 51 HIS CB C 13 26.015 0.4 . 1 . . . . 51 HIS CB . 11019 1 511 . 1 1 51 51 HIS HB3 H 1 3.061 0.02 . 2 . . . . 51 HIS HB3 . 11019 1 512 . 1 1 51 51 HIS ND1 N 15 239.800 0.4 . 1 . . . . 51 HIS ND1 . 11019 1 513 . 1 1 51 51 HIS NE2 N 15 171.100 0.4 . 1 . . . . 51 HIS NE2 . 11019 1 514 . 1 1 51 51 HIS HD2 H 1 6.962 0.02 . 1 . . . . 51 HIS HD2 . 11019 1 515 . 1 1 51 51 HIS HE1 H 1 7.855 0.02 . 1 . . . . 51 HIS HE1 . 11019 1 516 . 1 1 51 51 HIS HB2 H 1 3.061 0.02 . 2 . . . . 51 HIS HB2 . 11019 1 517 . 1 1 52 52 LEU N N 15 122.096 0.4 . 1 . . . . 52 LEU N . 11019 1 518 . 1 1 52 52 LEU H H 1 6.738 0.02 . 1 . . . . 52 LEU H . 11019 1 519 . 1 1 52 52 LEU CA C 13 53.709 0.4 . 1 . . . . 52 LEU CA . 11019 1 520 . 1 1 52 52 LEU HA H 1 4.110 0.02 . 1 . . . . 52 LEU HA . 11019 1 521 . 1 1 52 52 LEU CB C 13 38.938 0.4 . 1 . . . . 52 LEU CB . 11019 1 522 . 1 1 52 52 LEU HB3 H 1 1.281 0.02 . 2 . . . . 52 LEU HB3 . 11019 1 523 . 1 1 52 52 LEU CG C 13 23.506 0.4 . 1 . . . . 52 LEU CG . 11019 1 524 . 1 1 52 52 LEU HG H 1 0.769 0.02 . 1 . . . . 52 LEU HG . 11019 1 525 . 1 1 52 52 LEU HD11 H 1 0.660 0.02 . 2 . . . . 52 LEU HD1 . 11019 1 526 . 1 1 52 52 LEU HD12 H 1 0.660 0.02 . 2 . . . . 52 LEU HD1 . 11019 1 527 . 1 1 52 52 LEU HD13 H 1 0.660 0.02 . 2 . . . . 52 LEU HD1 . 11019 1 528 . 1 1 52 52 LEU HD21 H 1 0.650 0.02 . 2 . . . . 52 LEU HD2 . 11019 1 529 . 1 1 52 52 LEU HD22 H 1 0.650 0.02 . 2 . . . . 52 LEU HD2 . 11019 1 530 . 1 1 52 52 LEU HD23 H 1 0.650 0.02 . 2 . . . . 52 LEU HD2 . 11019 1 531 . 1 1 52 52 LEU CD1 C 13 19.759 0.4 . 1 . . . . 52 LEU CD1 . 11019 1 532 . 1 1 52 52 LEU CD2 C 13 19.527 0.4 . 1 . . . . 52 LEU CD2 . 11019 1 533 . 1 1 52 52 LEU C C 13 178.064 0.4 . 1 . . . . 52 LEU C . 11019 1 534 . 1 1 52 52 LEU HB2 H 1 1.532 0.02 . 2 . . . . 52 LEU HB2 . 11019 1 535 . 1 1 53 53 ILE N N 15 124.473 0.4 . 1 . . . . 53 ILE N . 11019 1 536 . 1 1 53 53 ILE H H 1 8.232 0.02 . 1 . . . . 53 ILE H . 11019 1 537 . 1 1 53 53 ILE CA C 13 63.451 0.4 . 1 . . . . 53 ILE CA . 11019 1 538 . 1 1 53 53 ILE HA H 1 3.383 0.02 . 1 . . . . 53 ILE HA . 11019 1 539 . 1 1 53 53 ILE CB C 13 35.848 0.4 . 1 . . . . 53 ILE CB . 11019 1 540 . 1 1 53 53 ILE HB H 1 1.929 0.02 . 1 . . . . 53 ILE HB . 11019 1 541 . 1 1 53 53 ILE HG21 H 1 0.902 0.02 . 1 . . . . 53 ILE HG2 . 11019 1 542 . 1 1 53 53 ILE HG22 H 1 0.902 0.02 . 1 . . . . 53 ILE HG2 . 11019 1 543 . 1 1 53 53 ILE HG23 H 1 0.902 0.02 . 1 . . . . 53 ILE HG2 . 11019 1 544 . 1 1 53 53 ILE CG2 C 13 13.858 0.4 . 1 . . . . 53 ILE CG2 . 11019 1 545 . 1 1 53 53 ILE CG1 C 13 26.971 0.4 . 1 . . . . 53 ILE CG1 . 11019 1 546 . 1 1 53 53 ILE HG13 H 1 1.584 0.02 . 2 . . . . 53 ILE HG13 . 11019 1 547 . 1 1 53 53 ILE HD11 H 1 0.761 0.02 . 1 . . . . 53 ILE HD1 . 11019 1 548 . 1 1 53 53 ILE HD12 H 1 0.761 0.02 . 1 . . . . 53 ILE HD1 . 11019 1 549 . 1 1 53 53 ILE HD13 H 1 0.761 0.02 . 1 . . . . 53 ILE HD1 . 11019 1 550 . 1 1 53 53 ILE CD1 C 13 11.332 0.4 . 1 . . . . 53 ILE CD1 . 11019 1 551 . 1 1 53 53 ILE C C 13 176.370 0.4 . 1 . . . . 53 ILE C . 11019 1 552 . 1 1 53 53 ILE HG12 H 1 0.920 0.02 . 2 . . . . 53 ILE HG12 . 11019 1 553 . 1 1 54 54 GLU N N 15 120.130 0.4 . 1 . . . . 54 GLU N . 11019 1 554 . 1 1 54 54 GLU H H 1 8.350 0.02 . 1 . . . . 54 GLU H . 11019 1 555 . 1 1 54 54 GLU CA C 13 56.157 0.4 . 1 . . . . 54 GLU CA . 11019 1 556 . 1 1 54 54 GLU HA H 1 4.031 0.02 . 1 . . . . 54 GLU HA . 11019 1 557 . 1 1 54 54 GLU CB C 13 26.063 0.4 . 1 . . . . 54 GLU CB . 11019 1 558 . 1 1 54 54 GLU HB3 H 1 1.990 0.02 . 2 . . . . 54 GLU HB3 . 11019 1 559 . 1 1 54 54 GLU CG C 13 33.428 0.4 . 1 . . . . 54 GLU CG . 11019 1 560 . 1 1 54 54 GLU HG3 H 1 2.341 0.02 . 2 . . . . 54 GLU HG3 . 11019 1 561 . 1 1 54 54 GLU C C 13 175.613 0.4 . 1 . . . . 54 GLU C . 11019 1 562 . 1 1 54 54 GLU HB2 H 1 1.990 0.02 . 2 . . . . 54 GLU HB2 . 11019 1 563 . 1 1 54 54 GLU HG2 H 1 2.231 0.02 . 2 . . . . 54 GLU HG2 . 11019 1 564 . 1 1 55 55 ALA N N 15 120.653 0.4 . 1 . . . . 55 ALA N . 11019 1 565 . 1 1 55 55 ALA H H 1 7.799 0.02 . 1 . . . . 55 ALA H . 11019 1 566 . 1 1 55 55 ALA CA C 13 52.293 0.4 . 1 . . . . 55 ALA CA . 11019 1 567 . 1 1 55 55 ALA HA H 1 4.119 0.02 . 1 . . . . 55 ALA HA . 11019 1 568 . 1 1 55 55 ALA HB1 H 1 1.434 0.02 . 1 . . . . 55 ALA HB . 11019 1 569 . 1 1 55 55 ALA HB2 H 1 1.434 0.02 . 1 . . . . 55 ALA HB . 11019 1 570 . 1 1 55 55 ALA HB3 H 1 1.434 0.02 . 1 . . . . 55 ALA HB . 11019 1 571 . 1 1 55 55 ALA CB C 13 14.891 0.4 . 1 . . . . 55 ALA CB . 11019 1 572 . 1 1 55 55 ALA C C 13 178.372 0.4 . 1 . . . . 55 ALA C . 11019 1 573 . 1 1 56 56 HIS N N 15 118.026 0.4 . 1 . . . . 56 HIS N . 11019 1 574 . 1 1 56 56 HIS H H 1 7.600 0.02 . 1 . . . . 56 HIS H . 11019 1 575 . 1 1 56 56 HIS CA C 13 56.786 0.4 . 1 . . . . 56 HIS CA . 11019 1 576 . 1 1 56 56 HIS HA H 1 4.477 0.02 . 1 . . . . 56 HIS HA . 11019 1 577 . 1 1 56 56 HIS CB C 13 28.476 0.4 . 1 . . . . 56 HIS CB . 11019 1 578 . 1 1 56 56 HIS HB3 H 1 2.658 0.02 . 2 . . . . 56 HIS HB3 . 11019 1 579 . 1 1 56 56 HIS ND1 N 15 219.800 0.4 . 1 . . . . 56 HIS ND1 . 11019 1 580 . 1 1 56 56 HIS NE2 N 15 178.800 0.4 . 1 . . . . 56 HIS NE2 . 11019 1 581 . 1 1 56 56 HIS HD2 H 1 6.821 0.02 . 1 . . . . 56 HIS HD2 . 11019 1 582 . 1 1 56 56 HIS HE1 H 1 7.761 0.02 . 1 . . . . 56 HIS HE1 . 11019 1 583 . 1 1 56 56 HIS C C 13 173.803 0.4 . 1 . . . . 56 HIS C . 11019 1 584 . 1 1 56 56 HIS HB2 H 1 3.127 0.02 . 2 . . . . 56 HIS HB2 . 11019 1 585 . 1 1 57 57 LYS N N 15 118.549 0.4 . 1 . . . . 57 LYS N . 11019 1 586 . 1 1 57 57 LYS H H 1 7.675 0.02 . 1 . . . . 57 LYS H . 11019 1 587 . 1 1 57 57 LYS CA C 13 57.804 0.4 . 1 . . . . 57 LYS CA . 11019 1 588 . 1 1 57 57 LYS HA H 1 3.559 0.02 . 1 . . . . 57 LYS HA . 11019 1 589 . 1 1 57 57 LYS CB C 13 29.280 0.4 . 1 . . . . 57 LYS CB . 11019 1 590 . 1 1 57 57 LYS HB3 H 1 1.660 0.02 . 2 . . . . 57 LYS HB3 . 11019 1 591 . 1 1 57 57 LYS CG C 13 22.903 0.4 . 1 . . . . 57 LYS CG . 11019 1 592 . 1 1 57 57 LYS HG3 H 1 1.605 0.02 . 2 . . . . 57 LYS HG3 . 11019 1 593 . 1 1 57 57 LYS CD C 13 26.969 0.4 . 1 . . . . 57 LYS CD . 11019 1 594 . 1 1 57 57 LYS HD3 H 1 1.581 0.02 . 2 . . . . 57 LYS HD3 . 11019 1 595 . 1 1 57 57 LYS CE C 13 39.143 0.4 . 1 . . . . 57 LYS CE . 11019 1 596 . 1 1 57 57 LYS HE3 H 1 2.821 0.02 . 2 . . . . 57 LYS HE3 . 11019 1 597 . 1 1 57 57 LYS C C 13 176.358 0.4 . 1 . . . . 57 LYS C . 11019 1 598 . 1 1 57 57 LYS HB2 H 1 1.925 0.02 . 2 . . . . 57 LYS HB2 . 11019 1 599 . 1 1 57 57 LYS HD2 H 1 1.581 0.02 . 2 . . . . 57 LYS HD2 . 11019 1 600 . 1 1 57 57 LYS HE2 H 1 2.725 0.02 . 2 . . . . 57 LYS HE2 . 11019 1 601 . 1 1 57 57 LYS HG2 H 1 1.209 0.02 . 2 . . . . 57 LYS HG2 . 11019 1 602 . 1 1 58 58 GLU N N 15 117.855 0.4 . 1 . . . . 58 GLU N . 11019 1 603 . 1 1 58 58 GLU H H 1 8.449 0.02 . 1 . . . . 58 GLU H . 11019 1 604 . 1 1 58 58 GLU CA C 13 56.418 0.4 . 1 . . . . 58 GLU CA . 11019 1 605 . 1 1 58 58 GLU HA H 1 3.931 0.02 . 1 . . . . 58 GLU HA . 11019 1 606 . 1 1 58 58 GLU CB C 13 26.492 0.4 . 1 . . . . 58 GLU CB . 11019 1 607 . 1 1 58 58 GLU HB3 H 1 1.954 0.02 . 2 . . . . 58 GLU HB3 . 11019 1 608 . 1 1 58 58 GLU CG C 13 33.268 0.4 . 1 . . . . 58 GLU CG . 11019 1 609 . 1 1 58 58 GLU HG3 H 1 2.261 0.02 . 2 . . . . 58 GLU HG3 . 11019 1 610 . 1 1 58 58 GLU C C 13 175.892 0.4 . 1 . . . . 58 GLU C . 11019 1 611 . 1 1 58 58 GLU HB2 H 1 1.954 0.02 . 2 . . . . 58 GLU HB2 . 11019 1 612 . 1 1 58 58 GLU HG2 H 1 2.215 0.02 . 2 . . . . 58 GLU HG2 . 11019 1 613 . 1 1 59 59 CYS N N 15 121.245 0.4 . 1 . . . . 59 CYSS N . 11019 1 614 . 1 1 59 59 CYS H H 1 7.595 0.02 . 1 . . . . 59 CYSS H . 11019 1 615 . 1 1 59 59 CYS CA C 13 57.849 0.4 . 1 . . . . 59 CYSS CA . 11019 1 616 . 1 1 59 59 CYS HA H 1 4.072 0.02 . 1 . . . . 59 CYSS HA . 11019 1 617 . 1 1 59 59 CYS CB C 13 38.821 0.4 . 1 . . . . 59 CYSS CB . 11019 1 618 . 1 1 59 59 CYS HB2 H 1 3.098 0.02 . 2 . . . . 59 CYSS HB2 . 11019 1 619 . 1 1 59 59 CYS HB3 H 1 3.313 0.02 . 2 . . . . 59 CYSS HB3 . 11019 1 620 . 1 1 59 59 CYS C C 13 174.116 0.4 . 1 . . . . 59 CYSS C . 11019 1 621 . 1 1 60 60 MET N N 15 119.335 0.4 . 1 . . . . 60 MET N . 11019 1 622 . 1 1 60 60 MET H H 1 7.845 0.02 . 1 . . . . 60 MET H . 11019 1 623 . 1 1 60 60 MET CA C 13 53.916 0.4 . 1 . . . . 60 MET CA . 11019 1 624 . 1 1 60 60 MET HA H 1 4.162 0.02 . 1 . . . . 60 MET HA . 11019 1 625 . 1 1 60 60 MET CB C 13 28.230 0.4 . 1 . . . . 60 MET CB . 11019 1 626 . 1 1 60 60 MET HB3 H 1 1.666 0.02 . 2 . . . . 60 MET HB3 . 11019 1 627 . 1 1 60 60 MET CG C 13 27.928 0.4 . 1 . . . . 60 MET CG . 11019 1 628 . 1 1 60 60 MET HG3 H 1 1.909 0.02 . 2 . . . . 60 MET HG3 . 11019 1 629 . 1 1 60 60 MET C C 13 176.993 0.4 . 1 . . . . 60 MET C . 11019 1 630 . 1 1 60 60 MET HB2 H 1 1.801 0.02 . 2 . . . . 60 MET HB2 . 11019 1 631 . 1 1 60 60 MET HG2 H 1 1.909 0.02 . 2 . . . . 60 MET HG2 . 11019 1 632 . 1 1 61 61 ARG N N 15 121.784 0.4 . 1 . . . . 61 ARG N . 11019 1 633 . 1 1 61 61 ARG H H 1 8.707 0.02 . 1 . . . . 61 ARG H . 11019 1 634 . 1 1 61 61 ARG CA C 13 56.478 0.4 . 1 . . . . 61 ARG CA . 11019 1 635 . 1 1 61 61 ARG HA H 1 4.156 0.02 . 1 . . . . 61 ARG HA . 11019 1 636 . 1 1 61 61 ARG CB C 13 27.353 0.4 . 1 . . . . 61 ARG CB . 11019 1 637 . 1 1 61 61 ARG HB3 H 1 1.801 0.02 . 2 . . . . 61 ARG HB3 . 11019 1 638 . 1 1 61 61 ARG CG C 13 24.926 0.4 . 1 . . . . 61 ARG CG . 11019 1 639 . 1 1 61 61 ARG HG3 H 1 1.571 0.02 . 2 . . . . 61 ARG HG3 . 11019 1 640 . 1 1 61 61 ARG CD C 13 40.459 0.4 . 1 . . . . 61 ARG CD . 11019 1 641 . 1 1 61 61 ARG HD3 H 1 3.030 0.02 . 2 . . . . 61 ARG HD3 . 11019 1 642 . 1 1 61 61 ARG C C 13 178.202 0.4 . 1 . . . . 61 ARG C . 11019 1 643 . 1 1 61 61 ARG HB2 H 1 1.801 0.02 . 2 . . . . 61 ARG HB2 . 11019 1 644 . 1 1 61 61 ARG HD2 H 1 3.064 0.02 . 2 . . . . 61 ARG HD2 . 11019 1 645 . 1 1 61 61 ARG HG2 H 1 1.677 0.02 . 2 . . . . 61 ARG HG2 . 11019 1 646 . 1 1 62 62 ALA N N 15 122.367 0.4 . 1 . . . . 62 ALA N . 11019 1 647 . 1 1 62 62 ALA H H 1 7.807 0.02 . 1 . . . . 62 ALA H . 11019 1 648 . 1 1 62 62 ALA CA C 13 51.778 0.4 . 1 . . . . 62 ALA CA . 11019 1 649 . 1 1 62 62 ALA HA H 1 4.032 0.02 . 1 . . . . 62 ALA HA . 11019 1 650 . 1 1 62 62 ALA HB1 H 1 1.331 0.02 . 1 . . . . 62 ALA HB . 11019 1 651 . 1 1 62 62 ALA HB2 H 1 1.331 0.02 . 1 . . . . 62 ALA HB . 11019 1 652 . 1 1 62 62 ALA HB3 H 1 1.331 0.02 . 1 . . . . 62 ALA HB . 11019 1 653 . 1 1 62 62 ALA CB C 13 14.868 0.4 . 1 . . . . 62 ALA CB . 11019 1 654 . 1 1 62 62 ALA C C 13 176.352 0.4 . 1 . . . . 62 ALA C . 11019 1 655 . 1 1 63 63 LEU N N 15 116.579 0.4 . 1 . . . . 63 LEU N . 11019 1 656 . 1 1 63 63 LEU H H 1 7.159 0.02 . 1 . . . . 63 LEU H . 11019 1 657 . 1 1 63 63 LEU CA C 13 52.044 0.4 . 1 . . . . 63 LEU CA . 11019 1 658 . 1 1 63 63 LEU HA H 1 4.205 0.02 . 1 . . . . 63 LEU HA . 11019 1 659 . 1 1 63 63 LEU CB C 13 40.209 0.4 . 1 . . . . 63 LEU CB . 11019 1 660 . 1 1 63 63 LEU HB3 H 1 1.528 0.02 . 2 . . . . 63 LEU HB3 . 11019 1 661 . 1 1 63 63 LEU CG C 13 24.531 0.4 . 1 . . . . 63 LEU CG . 11019 1 662 . 1 1 63 63 LEU HG H 1 1.853 0.02 . 1 . . . . 63 LEU HG . 11019 1 663 . 1 1 63 63 LEU HD11 H 1 0.818 0.02 . 2 . . . . 63 LEU HD1 . 11019 1 664 . 1 1 63 63 LEU HD12 H 1 0.818 0.02 . 2 . . . . 63 LEU HD1 . 11019 1 665 . 1 1 63 63 LEU HD13 H 1 0.818 0.02 . 2 . . . . 63 LEU HD1 . 11019 1 666 . 1 1 63 63 LEU HD21 H 1 1.071 0.02 . 2 . . . . 63 LEU HD2 . 11019 1 667 . 1 1 63 63 LEU HD22 H 1 1.071 0.02 . 2 . . . . 63 LEU HD2 . 11019 1 668 . 1 1 63 63 LEU HD23 H 1 1.071 0.02 . 2 . . . . 63 LEU HD2 . 11019 1 669 . 1 1 63 63 LEU CD1 C 13 19.843 0.4 . 1 . . . . 63 LEU CD1 . 11019 1 670 . 1 1 63 63 LEU CD2 C 13 23.780 0.4 . 1 . . . . 63 LEU CD2 . 11019 1 671 . 1 1 63 63 LEU C C 13 174.219 0.4 . 1 . . . . 63 LEU C . 11019 1 672 . 1 1 63 63 LEU HB2 H 1 1.924 0.02 . 2 . . . . 63 LEU HB2 . 11019 1 673 . 1 1 64 64 GLY N N 15 105.680 0.4 . 1 . . . . 64 GLY N . 11019 1 674 . 1 1 64 64 GLY H H 1 7.734 0.02 . 1 . . . . 64 GLY H . 11019 1 675 . 1 1 64 64 GLY CA C 13 42.110 0.4 . 1 . . . . 64 GLY CA . 11019 1 676 . 1 1 64 64 GLY HA3 H 1 3.923 0.02 . 2 . . . . 64 GLY HA3 . 11019 1 677 . 1 1 64 64 GLY C C 13 171.536 0.4 . 1 . . . . 64 GLY C . 11019 1 678 . 1 1 64 64 GLY HA2 H 1 3.500 0.02 . 2 . . . . 64 GLY HA2 . 11019 1 679 . 1 1 65 65 PHE N N 15 119.549 0.4 . 1 . . . . 65 PHE N . 11019 1 680 . 1 1 65 65 PHE H H 1 7.704 0.02 . 1 . . . . 65 PHE H . 11019 1 681 . 1 1 65 65 PHE CA C 13 54.498 0.4 . 1 . . . . 65 PHE CA . 11019 1 682 . 1 1 65 65 PHE HA H 1 4.535 0.02 . 1 . . . . 65 PHE HA . 11019 1 683 . 1 1 65 65 PHE CB C 13 36.947 0.4 . 1 . . . . 65 PHE CB . 11019 1 684 . 1 1 65 65 PHE HB3 H 1 2.594 0.02 . 2 . . . . 65 PHE HB3 . 11019 1 685 . 1 1 65 65 PHE HD1 H 1 7.240 0.02 . 1 . . . . 65 PHE HD1 . 11019 1 686 . 1 1 65 65 PHE HE1 H 1 7.160 0.02 . 1 . . . . 65 PHE HE1 . 11019 1 687 . 1 1 65 65 PHE HZ H 1 7.120 0.02 . 1 . . . . 65 PHE HZ . 11019 1 688 . 1 1 65 65 PHE HE2 H 1 7.160 0.02 . 1 . . . . 65 PHE HE2 . 11019 1 689 . 1 1 65 65 PHE HD2 H 1 7.240 0.02 . 1 . . . . 65 PHE HD2 . 11019 1 690 . 1 1 65 65 PHE C C 13 172.423 0.4 . 1 . . . . 65 PHE C . 11019 1 691 . 1 1 65 65 PHE HB2 H 1 2.938 0.02 . 2 . . . . 65 PHE HB2 . 11019 1 692 . 1 1 66 66 LYS N N 15 123.711 0.4 . 1 . . . . 66 LYS N . 11019 1 693 . 1 1 66 66 LYS H H 1 8.493 0.02 . 1 . . . . 66 LYS H . 11019 1 694 . 1 1 66 66 LYS CA C 13 53.129 0.4 . 1 . . . . 66 LYS CA . 11019 1 695 . 1 1 66 66 LYS HA H 1 4.262 0.02 . 1 . . . . 66 LYS HA . 11019 1 696 . 1 1 66 66 LYS CB C 13 29.191 0.4 . 1 . . . . 66 LYS CB . 11019 1 697 . 1 1 66 66 LYS HB3 H 1 1.700 0.02 . 2 . . . . 66 LYS HB3 . 11019 1 698 . 1 1 66 66 LYS CG C 13 21.803 0.4 . 1 . . . . 66 LYS CG . 11019 1 699 . 1 1 66 66 LYS HG3 H 1 1.265 0.02 . 2 . . . . 66 LYS HG3 . 11019 1 700 . 1 1 66 66 LYS CD C 13 26.061 0.4 . 1 . . . . 66 LYS CD . 11019 1 701 . 1 1 66 66 LYS HD3 H 1 1.661 0.02 . 2 . . . . 66 LYS HD3 . 11019 1 702 . 1 1 66 66 LYS CE C 13 39.171 0.4 . 1 . . . . 66 LYS CE . 11019 1 703 . 1 1 66 66 LYS HE3 H 1 2.920 0.02 . 2 . . . . 66 LYS HE3 . 11019 1 704 . 1 1 66 66 LYS C C 13 172.406 0.4 . 1 . . . . 66 LYS C . 11019 1 705 . 1 1 66 66 LYS HB2 H 1 1.700 0.02 . 2 . . . . 66 LYS HB2 . 11019 1 706 . 1 1 66 66 LYS HD2 H 1 1.661 0.02 . 2 . . . . 66 LYS HD2 . 11019 1 707 . 1 1 66 66 LYS HE2 H 1 2.920 0.02 . 2 . . . . 66 LYS HE2 . 11019 1 708 . 1 1 66 66 LYS HG2 H 1 1.374 0.02 . 2 . . . . 66 LYS HG2 . 11019 1 709 . 1 1 67 67 ILE N N 15 127.610 0.4 . 1 . . . . 67 ILE N . 11019 1 710 . 1 1 67 67 ILE H H 1 7.568 0.02 . 1 . . . . 67 ILE H . 11019 1 711 . 1 1 67 67 ILE CA C 13 58.527 0.4 . 1 . . . . 67 ILE CA . 11019 1 712 . 1 1 67 67 ILE HA H 1 4.020 0.02 . 1 . . . . 67 ILE HA . 11019 1 713 . 1 1 67 67 ILE CB C 13 36.969 0.4 . 1 . . . . 67 ILE CB . 11019 1 714 . 1 1 67 67 ILE HB H 1 1.721 0.02 . 1 . . . . 67 ILE HB . 11019 1 715 . 1 1 67 67 ILE HG21 H 1 0.743 0.02 . 1 . . . . 67 ILE HG2 . 11019 1 716 . 1 1 67 67 ILE HG22 H 1 0.743 0.02 . 1 . . . . 67 ILE HG2 . 11019 1 717 . 1 1 67 67 ILE HG23 H 1 0.743 0.02 . 1 . . . . 67 ILE HG2 . 11019 1 718 . 1 1 67 67 ILE CG2 C 13 15.161 0.4 . 1 . . . . 67 ILE CG2 . 11019 1 719 . 1 1 67 67 ILE CG1 C 13 24.677 0.4 . 1 . . . . 67 ILE CG1 . 11019 1 720 . 1 1 67 67 ILE HG13 H 1 1.021 0.02 . 2 . . . . 67 ILE HG13 . 11019 1 721 . 1 1 67 67 ILE HD11 H 1 0.764 0.02 . 1 . . . . 67 ILE HD1 . 11019 1 722 . 1 1 67 67 ILE HD12 H 1 0.764 0.02 . 1 . . . . 67 ILE HD1 . 11019 1 723 . 1 1 67 67 ILE HD13 H 1 0.764 0.02 . 1 . . . . 67 ILE HD1 . 11019 1 724 . 1 1 67 67 ILE CD1 C 13 11.513 0.4 . 1 . . . . 67 ILE CD1 . 11019 1 725 . 1 1 67 67 ILE C C 13 177.412 0.4 . 1 . . . . 67 ILE C . 11019 1 726 . 1 1 67 67 ILE HG12 H 1 1.252 0.02 . 2 . . . . 67 ILE HG12 . 11019 1 stop_ save_