data_18608 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18608 _Entry.Title ; Backbone resonance assignment of ASC pyrin domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-07-23 _Entry.Accession_date 2012-07-23 _Entry.Last_release_date . _Entry.Original_release_date . _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 . _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 Parimala Vajjhala . R. . 18608 2 Ruth Mirams . E. . 18608 3 Justine Hill . M. . 18608 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18608 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 18608 '15N chemical shifts' 89 18608 '1H chemical shifts' 88 18608 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-18 2012-07-23 update BMRB 'update entry citation' 18608 1 . . 2012-10-18 2012-07-23 original author 'original release' 18608 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18608 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23066025 _Citation.Full_citation . _Citation.Title 'Multiple binding sites on the pyrin domain of ASC protein allow self-association and interaction with NLRP3 protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 50 _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 41732 _Citation.Page_last 41743 _Citation.Year 2012 _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 Parimala Vajjhala . R. . 18608 1 2 Ruth Mirams . E. . 18608 1 3 Justine Hill . M. . 18608 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'death domain' 18608 1 Inflammasome 18608 1 'NOD-like receptor' 18608 1 'protein-protein interaction' 18608 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18608 _Assembly.ID 1 _Assembly.Name 'ASC PYD' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'ASC PYD' 1 $ASC_PYD A . yes native no no . . . 18608 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ASC_PYD _Entity.Sf_category entity _Entity.Sf_framecode ASC_PYD _Entity.Entry_ID 18608 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ASC_PYD _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MRGSHHHHHHGSMGRARDAI LDALENLTAEELKKFKLKLL SVPLREGYGRIPRGALLSMD SLDLTDKLVSFYLETYGAEL TANVLRDMGLQEMAGQLQAA THQGSGAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 PDB 1UCP . "Nmr Structure Of The Pyrin Domain Of Human Asc" . . . . . 84.26 91 98.90 100.00 5.18e-56 . . . . 18608 1 2 no PDB 3J63 . "Unified Assembly Mechanism Of Asc-dependent Inflammasomes" . . . . . 84.26 91 98.90 100.00 5.18e-56 . . . . 18608 1 3 no DBJ BAA87339 . "apoptosis-associated speck-like protein containing a CARD [Homo sapiens]" . . . . . 88.89 195 98.96 100.00 1.01e-58 . . . . 18608 1 4 no DBJ BAG37041 . "unnamed protein product [Homo sapiens]" . . . . . 88.89 195 97.92 100.00 4.38e-58 . . . . 18608 1 5 no DBJ BAG73625 . "PYD and CARD domain containing [synthetic construct]" . . . . . 88.89 195 98.96 100.00 1.01e-58 . . . . 18608 1 6 no GB AAF99665 . "target of methylation-induced silencing-1 [Homo sapiens]" . . . . . 85.19 176 98.91 100.00 2.83e-56 . . . . 18608 1 7 no GB AAG01187 . "target of methylation-induced silencing 1 [Homo sapiens]" . . . . . 88.89 195 98.96 100.00 1.01e-58 . . . . 18608 1 8 no GB AAG01188 . "target of methylation-induced silencing 1 [Homo sapiens]" . . . . . 88.89 195 98.96 100.00 1.01e-58 . . . . 18608 1 9 no GB AAG30286 . "PYCARD [Homo sapiens]" . . . . . 88.89 195 98.96 100.00 1.01e-58 . . . . 18608 1 10 no GB AAH13569 . "PYCARD protein, partial [Homo sapiens]" . . . . . 86.11 192 98.92 100.00 2.70e-56 . . . . 18608 1 11 no REF NP_037390 . "apoptosis-associated speck-like protein containing a CARD isoform a [Homo sapiens]" . . . . . 88.89 195 98.96 100.00 1.01e-58 . . . . 18608 1 12 no REF NP_660183 . "apoptosis-associated speck-like protein containing a CARD isoform b [Homo sapiens]" . . . . . 85.19 176 98.91 100.00 2.83e-56 . . . . 18608 1 13 no REF XP_001158625 . "PREDICTED: apoptosis-associated speck-like protein containing a CARD isoform X2 [Pan troglodytes]" . . . . . 85.19 176 98.91 100.00 2.33e-56 . . . . 18608 1 14 no REF XP_001158687 . "PREDICTED: apoptosis-associated speck-like protein containing a CARD isoform X1 [Pan troglodytes]" . . . . . 87.96 195 98.95 100.00 3.68e-58 . . . . 18608 1 15 no REF XP_003280507 . "PREDICTED: LOW QUALITY PROTEIN: apoptosis-associated speck-like protein containing a CARD [Nomascus leucogenys]" . . . . . 88.89 195 97.92 98.96 5.44e-58 . . . . 18608 1 16 no SP Q9ULZ3 . "RecName: Full=Apoptosis-associated speck-like protein containing a CARD; Short=hASC; AltName: Full=Caspase recruitment domain-c" . . . . . 88.89 195 98.96 100.00 1.01e-58 . . . . 18608 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 . MET . 18608 1 2 . ARG . 18608 1 3 . GLY . 18608 1 4 . SER . 18608 1 5 . HIS . 18608 1 6 . HIS . 18608 1 7 . HIS . 18608 1 8 . HIS . 18608 1 9 . HIS . 18608 1 10 . HIS . 18608 1 11 . GLY . 18608 1 12 . SER . 18608 1 13 . MET . 18608 1 14 . GLY . 18608 1 15 . ARG . 18608 1 16 . ALA . 18608 1 17 . ARG . 18608 1 18 . ASP . 18608 1 19 . ALA . 18608 1 20 . ILE . 18608 1 21 . LEU . 18608 1 22 . ASP . 18608 1 23 . ALA . 18608 1 24 . LEU . 18608 1 25 . GLU . 18608 1 26 . ASN . 18608 1 27 . LEU . 18608 1 28 . THR . 18608 1 29 . ALA . 18608 1 30 . GLU . 18608 1 31 . GLU . 18608 1 32 . LEU . 18608 1 33 . LYS . 18608 1 34 . LYS . 18608 1 35 . PHE . 18608 1 36 . LYS . 18608 1 37 . LEU . 18608 1 38 . LYS . 18608 1 39 . LEU . 18608 1 40 . LEU . 18608 1 41 . SER . 18608 1 42 . VAL . 18608 1 43 . PRO . 18608 1 44 . LEU . 18608 1 45 . ARG . 18608 1 46 . GLU . 18608 1 47 . GLY . 18608 1 48 . TYR . 18608 1 49 . GLY . 18608 1 50 . ARG . 18608 1 51 . ILE . 18608 1 52 . PRO . 18608 1 53 . ARG . 18608 1 54 . GLY . 18608 1 55 . ALA . 18608 1 56 . LEU . 18608 1 57 . LEU . 18608 1 58 . SER . 18608 1 59 . MET . 18608 1 60 . ASP . 18608 1 61 . SER . 18608 1 62 . LEU . 18608 1 63 . ASP . 18608 1 64 . LEU . 18608 1 65 . THR . 18608 1 66 . ASP . 18608 1 67 . LYS . 18608 1 68 . LEU . 18608 1 69 . VAL . 18608 1 70 . SER . 18608 1 71 . PHE . 18608 1 72 . TYR . 18608 1 73 . LEU . 18608 1 74 . GLU . 18608 1 75 . THR . 18608 1 76 . TYR . 18608 1 77 . GLY . 18608 1 78 . ALA . 18608 1 79 . GLU . 18608 1 80 . LEU . 18608 1 81 . THR . 18608 1 82 . ALA . 18608 1 83 . ASN . 18608 1 84 . VAL . 18608 1 85 . LEU . 18608 1 86 . ARG . 18608 1 87 . ASP . 18608 1 88 . MET . 18608 1 89 . GLY . 18608 1 90 . LEU . 18608 1 91 . GLN . 18608 1 92 . GLU . 18608 1 93 . MET . 18608 1 94 . ALA . 18608 1 95 . GLY . 18608 1 96 . GLN . 18608 1 97 . LEU . 18608 1 98 . GLN . 18608 1 99 . ALA . 18608 1 100 . ALA . 18608 1 101 . THR . 18608 1 102 . HIS . 18608 1 103 . GLN . 18608 1 104 . GLY . 18608 1 105 . SER . 18608 1 106 . GLY . 18608 1 107 . ALA . 18608 1 108 . ALA . 18608 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 18608 1 . ARG 2 2 18608 1 . GLY 3 3 18608 1 . SER 4 4 18608 1 . HIS 5 5 18608 1 . HIS 6 6 18608 1 . HIS 7 7 18608 1 . HIS 8 8 18608 1 . HIS 9 9 18608 1 . HIS 10 10 18608 1 . GLY 11 11 18608 1 . SER 12 12 18608 1 . MET 13 13 18608 1 . GLY 14 14 18608 1 . ARG 15 15 18608 1 . ALA 16 16 18608 1 . ARG 17 17 18608 1 . ASP 18 18 18608 1 . ALA 19 19 18608 1 . ILE 20 20 18608 1 . LEU 21 21 18608 1 . ASP 22 22 18608 1 . ALA 23 23 18608 1 . LEU 24 24 18608 1 . GLU 25 25 18608 1 . ASN 26 26 18608 1 . LEU 27 27 18608 1 . THR 28 28 18608 1 . ALA 29 29 18608 1 . GLU 30 30 18608 1 . GLU 31 31 18608 1 . LEU 32 32 18608 1 . LYS 33 33 18608 1 . LYS 34 34 18608 1 . PHE 35 35 18608 1 . LYS 36 36 18608 1 . LEU 37 37 18608 1 . LYS 38 38 18608 1 . LEU 39 39 18608 1 . LEU 40 40 18608 1 . SER 41 41 18608 1 . VAL 42 42 18608 1 . PRO 43 43 18608 1 . LEU 44 44 18608 1 . ARG 45 45 18608 1 . GLU 46 46 18608 1 . GLY 47 47 18608 1 . TYR 48 48 18608 1 . GLY 49 49 18608 1 . ARG 50 50 18608 1 . ILE 51 51 18608 1 . PRO 52 52 18608 1 . ARG 53 53 18608 1 . GLY 54 54 18608 1 . ALA 55 55 18608 1 . LEU 56 56 18608 1 . LEU 57 57 18608 1 . SER 58 58 18608 1 . MET 59 59 18608 1 . ASP 60 60 18608 1 . SER 61 61 18608 1 . LEU 62 62 18608 1 . ASP 63 63 18608 1 . LEU 64 64 18608 1 . THR 65 65 18608 1 . ASP 66 66 18608 1 . LYS 67 67 18608 1 . LEU 68 68 18608 1 . VAL 69 69 18608 1 . SER 70 70 18608 1 . PHE 71 71 18608 1 . TYR 72 72 18608 1 . LEU 73 73 18608 1 . GLU 74 74 18608 1 . THR 75 75 18608 1 . TYR 76 76 18608 1 . GLY 77 77 18608 1 . ALA 78 78 18608 1 . GLU 79 79 18608 1 . LEU 80 80 18608 1 . THR 81 81 18608 1 . ALA 82 82 18608 1 . ASN 83 83 18608 1 . VAL 84 84 18608 1 . LEU 85 85 18608 1 . ARG 86 86 18608 1 . ASP 87 87 18608 1 . MET 88 88 18608 1 . GLY 89 89 18608 1 . LEU 90 90 18608 1 . GLN 91 91 18608 1 . GLU 92 92 18608 1 . MET 93 93 18608 1 . ALA 94 94 18608 1 . GLY 95 95 18608 1 . GLN 96 96 18608 1 . LEU 97 97 18608 1 . GLN 98 98 18608 1 . ALA 99 99 18608 1 . ALA 100 100 18608 1 . THR 101 101 18608 1 . HIS 102 102 18608 1 . GLN 103 103 18608 1 . GLY 104 104 18608 1 . SER 105 105 18608 1 . GLY 106 106 18608 1 . ALA 107 107 18608 1 . ALA 108 108 18608 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 18608 _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 $ASC_PYD . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18608 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 18608 _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 $ASC_PYD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pQE-30 . . . . . . 18608 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18608 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 4.0' _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 'ASC PYD' '[U-99% 15N]' . . 1 $ASC_PYD . . 0.3 . . mM . . . . 18608 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18608 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18608 1 4 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 18608 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18608 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18608 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 4.0' _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 'ASC PYD' '[U-99% 13C; U-99% 15N]' . . 1 $ASC_PYD . . 0.9 . . mM . . . . 18608 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18608 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18608 2 4 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 18608 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18608 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 18608 _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' 150 . mM 18608 1 pH 4 . pH 18608 1 pressure 1 . atm 18608 1 temperature 298 . K 18608 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18608 _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' . . 18608 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18608 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18608 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18608 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18608 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 18608 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18608 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18608 3 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 18608 _Software.ID 4 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18608 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18608 4 stop_ save_ save_HADDOCK _Software.Sf_category software _Software.Sf_framecode HADDOCK _Software.Entry_ID 18608 _Software.ID 5 _Software.Name HADDOCK _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Alexandre Bonvin' . . 18608 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18608 5 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 18608 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 18608 _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 . 750 . . . 18608 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 18608 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18608 1 2 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18608 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18608 1 4 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18608 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18608 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 18608 _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 na indirect 0.251449530 . . . . . . . . . 18608 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18608 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18608 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 18608 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18608 1 2 '3D HNCO' . . . 18608 1 3 '3D HNCACB' . . . 18608 1 4 '3D HN(CA)CO' . . . 18608 1 5 '3D CBCA(CO)NH' . . . 18608 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 176.750 0.014 . 1 . . . . 1 Met C . 18608 1 2 . 1 1 1 1 MET CA C 13 56.064 0.103 . 1 . . . . 1 Met CA . 18608 1 3 . 1 1 1 1 MET CB C 13 32.840 0.113 . 1 . . . . 1 Met CB . 18608 1 4 . 1 1 1 1 MET N N 15 122.744 0.012 . 1 . . . . 1 Met N . 18608 1 5 . 1 1 2 2 ARG H H 1 8.267 0.004 . 1 . . . . 3 Arg H . 18608 1 6 . 1 1 2 2 ARG C C 13 178.531 0.011 . 1 . . . . 3 Arg C . 18608 1 7 . 1 1 2 2 ARG CA C 13 57.967 0.033 . 1 . . . . 3 Arg CA . 18608 1 8 . 1 1 2 2 ARG CB C 13 30.527 0.060 . 1 . . . . 3 Arg CB . 18608 1 9 . 1 1 2 2 ARG N N 15 120.405 0.012 . 1 . . . . 3 Arg N . 18608 1 10 . 1 1 3 3 GLY H H 1 8.569 0.002 . 1 . . . . 2 Gly H . 18608 1 11 . 1 1 3 3 GLY C C 13 174.400 0.021 . 1 . . . . 2 Gly C . 18608 1 12 . 1 1 3 3 GLY CA C 13 45.809 0.060 . 1 . . . . 2 Gly CA . 18608 1 13 . 1 1 3 3 GLY N N 15 110.500 0.009 . 1 . . . . 2 Gly N . 18608 1 14 . 1 1 16 16 ALA H H 1 8.561 0.002 . 1 . . . . 4 Ala H . 18608 1 15 . 1 1 16 16 ALA C C 13 178.864 0.015 . 1 . . . . 4 Ala C . 18608 1 16 . 1 1 16 16 ALA CA C 13 55.583 0.055 . 1 . . . . 4 Ala CA . 18608 1 17 . 1 1 16 16 ALA CB C 13 18.275 0.068 . 1 . . . . 4 Ala CB . 18608 1 18 . 1 1 16 16 ALA N N 15 123.312 0.010 . 1 . . . . 4 Ala N . 18608 1 19 . 1 1 17 17 ARG H H 1 8.479 0.002 . 1 . . . . 5 Arg H . 18608 1 20 . 1 1 17 17 ARG C C 13 177.589 0.015 . 1 . . . . 5 Arg C . 18608 1 21 . 1 1 17 17 ARG CA C 13 60.285 0.087 . 1 . . . . 5 Arg CA . 18608 1 22 . 1 1 17 17 ARG CB C 13 29.683 0.049 . 1 . . . . 5 Arg CB . 18608 1 23 . 1 1 17 17 ARG N N 15 117.242 0.008 . 1 . . . . 5 Arg N . 18608 1 24 . 1 1 18 18 ASP H H 1 7.912 0.003 . 1 . . . . 6 Asp H . 18608 1 25 . 1 1 18 18 ASP C C 13 177.294 0.011 . 1 . . . . 6 Asp C . 18608 1 26 . 1 1 18 18 ASP CA C 13 56.738 0.022 . 1 . . . . 6 Asp CA . 18608 1 27 . 1 1 18 18 ASP CB C 13 39.385 0.093 . 1 . . . . 6 Asp CB . 18608 1 28 . 1 1 18 18 ASP N N 15 117.208 0.013 . 1 . . . . 6 Asp N . 18608 1 29 . 1 1 19 19 ALA H H 1 7.787 0.005 . 1 . . . . 7 Ala H . 18608 1 30 . 1 1 19 19 ALA C C 13 180.531 0.021 . 1 . . . . 7 Ala C . 18608 1 31 . 1 1 19 19 ALA CA C 13 55.043 0.014 . 1 . . . . 7 Ala CA . 18608 1 32 . 1 1 19 19 ALA CB C 13 18.645 0.043 . 1 . . . . 7 Ala CB . 18608 1 33 . 1 1 19 19 ALA N N 15 122.527 0.002 . 1 . . . . 7 Ala N . 18608 1 34 . 1 1 20 20 ILE H H 1 8.234 0.006 . 1 . . . . 8 Ile H . 18608 1 35 . 1 1 20 20 ILE C C 13 176.620 0.017 . 1 . . . . 8 Ile C . 18608 1 36 . 1 1 20 20 ILE CA C 13 66.350 0.090 . 1 . . . . 8 Ile CA . 18608 1 37 . 1 1 20 20 ILE CB C 13 38.799 0.082 . 1 . . . . 8 Ile CB . 18608 1 38 . 1 1 20 20 ILE N N 15 120.765 0.013 . 1 . . . . 8 Ile N . 18608 1 39 . 1 1 21 21 LEU H H 1 8.065 0.004 . 1 . . . . 9 Leu H . 18608 1 40 . 1 1 21 21 LEU C C 13 178.367 0.013 . 1 . . . . 9 Leu C . 18608 1 41 . 1 1 21 21 LEU CA C 13 57.916 0.030 . 1 . . . . 9 Leu CA . 18608 1 42 . 1 1 21 21 LEU CB C 13 41.693 0.059 . 1 . . . . 9 Leu CB . 18608 1 43 . 1 1 21 21 LEU N N 15 119.915 0.006 . 1 . . . . 9 Leu N . 18608 1 44 . 1 1 22 22 ASP H H 1 8.101 0.003 . 1 . . . . 10 Asp H . 18608 1 45 . 1 1 22 22 ASP C C 13 177.679 0.012 . 1 . . . . 10 Asp C . 18608 1 46 . 1 1 22 22 ASP CA C 13 56.372 0.003 . 1 . . . . 10 Asp CA . 18608 1 47 . 1 1 22 22 ASP CB C 13 38.870 0.132 . 1 . . . . 10 Asp CB . 18608 1 48 . 1 1 22 22 ASP N N 15 115.770 0.052 . 1 . . . . 10 Asp N . 18608 1 49 . 1 1 23 23 ALA H H 1 7.468 0.009 . 1 . . . . 11 Ala H . 18608 1 50 . 1 1 23 23 ALA C C 13 179.252 0.013 . 1 . . . . 11 Ala C . 18608 1 51 . 1 1 23 23 ALA CA C 13 54.915 0.010 . 1 . . . . 11 Ala CA . 18608 1 52 . 1 1 23 23 ALA CB C 13 17.998 0.078 . 1 . . . . 11 Ala CB . 18608 1 53 . 1 1 23 23 ALA N N 15 120.275 0.012 . 1 . . . . 11 Ala N . 18608 1 54 . 1 1 24 24 LEU H H 1 8.352 0.006 . 1 . . . . 12 Leu H . 18608 1 55 . 1 1 24 24 LEU C C 13 180.709 0.016 . 1 . . . . 12 Leu C . 18608 1 56 . 1 1 24 24 LEU CA C 13 57.853 0.048 . 1 . . . . 12 Leu CA . 18608 1 57 . 1 1 24 24 LEU CB C 13 41.331 0.083 . 1 . . . . 12 Leu CB . 18608 1 58 . 1 1 24 24 LEU N N 15 114.850 0.004 . 1 . . . . 12 Leu N . 18608 1 59 . 1 1 25 25 GLU H H 1 8.879 0.004 . 1 . . . . 13 Glu H . 18608 1 60 . 1 1 25 25 GLU C C 13 176.331 0.009 . 1 . . . . 13 Glu C . 18608 1 61 . 1 1 25 25 GLU CA C 13 57.866 0.050 . 1 . . . . 13 Glu CA . 18608 1 62 . 1 1 25 25 GLU CB C 13 27.930 0.043 . 1 . . . . 13 Glu CB . 18608 1 63 . 1 1 25 25 GLU N N 15 116.432 0.006 . 1 . . . . 13 Glu N . 18608 1 64 . 1 1 26 26 ASN H H 1 7.386 0.004 . 1 . . . . 14 Asn H . 18608 1 65 . 1 1 26 26 ASN C C 13 175.212 0.001 . 1 . . . . 14 Asn C . 18608 1 66 . 1 1 26 26 ASN CA C 13 53.536 0.014 . 1 . . . . 14 Asn CA . 18608 1 67 . 1 1 26 26 ASN CB C 13 39.843 0.052 . 1 . . . . 14 Asn CB . 18608 1 68 . 1 1 26 26 ASN N N 15 116.242 0.006 . 1 . . . . 14 Asn N . 18608 1 69 . 1 1 27 27 LEU H H 1 7.004 0.009 . 1 . . . . 15 Leu H . 18608 1 70 . 1 1 27 27 LEU C C 13 178.521 0.012 . 1 . . . . 15 Leu C . 18608 1 71 . 1 1 27 27 LEU CA C 13 54.663 0.007 . 1 . . . . 15 Leu CA . 18608 1 72 . 1 1 27 27 LEU CB C 13 41.377 0.078 . 1 . . . . 15 Leu CB . 18608 1 73 . 1 1 27 27 LEU N N 15 119.530 0.014 . 1 . . . . 15 Leu N . 18608 1 74 . 1 1 28 28 THR H H 1 8.227 0.004 . 1 . . . . 16 Thr H . 18608 1 75 . 1 1 28 28 THR C C 13 174.659 0.032 . 1 . . . . 16 Thr C . 18608 1 76 . 1 1 28 28 THR CA C 13 61.094 0.021 . 1 . . . . 16 Thr CA . 18608 1 77 . 1 1 28 28 THR CB C 13 70.847 0.015 . 1 . . . . 16 Thr CB . 18608 1 78 . 1 1 28 28 THR N N 15 112.969 0.025 . 1 . . . . 16 Thr N . 18608 1 79 . 1 1 29 29 ALA H H 1 9.005 0.002 . 1 . . . . 17 Ala H . 18608 1 80 . 1 1 29 29 ALA C C 13 181.494 0.015 . 1 . . . . 17 Ala C . 18608 1 81 . 1 1 29 29 ALA CA C 13 56.027 0.068 . 1 . . . . 17 Ala CA . 18608 1 82 . 1 1 29 29 ALA CB C 13 17.775 0.057 . 1 . . . . 17 Ala CB . 18608 1 83 . 1 1 29 29 ALA N N 15 123.633 0.011 . 1 . . . . 17 Ala N . 18608 1 84 . 1 1 30 30 GLU H H 1 8.665 0.003 . 1 . . . . 18 Glu H . 18608 1 85 . 1 1 30 30 GLU C C 13 179.364 0.009 . 1 . . . . 18 Glu C . 18608 1 86 . 1 1 30 30 GLU CA C 13 59.283 0.041 . 1 . . . . 18 Glu CA . 18608 1 87 . 1 1 30 30 GLU CB C 13 28.685 0.065 . 1 . . . . 18 Glu CB . 18608 1 88 . 1 1 30 30 GLU N N 15 117.655 0.015 . 1 . . . . 18 Glu N . 18608 1 89 . 1 1 31 31 GLU H H 1 7.750 0.002 . 1 . . . . 19 Glu H . 18608 1 90 . 1 1 31 31 GLU C C 13 178.117 0.037 . 1 . . . . 19 Glu C . 18608 1 91 . 1 1 31 31 GLU CA C 13 58.454 0.089 . 1 . . . . 19 Glu CA . 18608 1 92 . 1 1 31 31 GLU CB C 13 29.719 0.047 . 1 . . . . 19 Glu CB . 18608 1 93 . 1 1 31 31 GLU N N 15 119.351 0.056 . 1 . . . . 19 Glu N . 18608 1 94 . 1 1 32 32 LEU H H 1 9.123 0.004 . 1 . . . . 20 Leu H . 18608 1 95 . 1 1 32 32 LEU C C 13 178.500 0.019 . 1 . . . . 20 Leu C . 18608 1 96 . 1 1 32 32 LEU CA C 13 58.114 0.021 . 1 . . . . 20 Leu CA . 18608 1 97 . 1 1 32 32 LEU CB C 13 40.596 0.073 . 1 . . . . 20 Leu CB . 18608 1 98 . 1 1 32 32 LEU N N 15 122.035 0.015 . 1 . . . . 20 Leu N . 18608 1 99 . 1 1 33 33 LYS H H 1 7.632 0.009 . 1 . . . . 21 Lys H . 18608 1 100 . 1 1 33 33 LYS C C 13 178.535 0.013 . 1 . . . . 21 Lys C . 18608 1 101 . 1 1 33 33 LYS CA C 13 60.446 0.089 . 1 . . . . 21 Lys CA . 18608 1 102 . 1 1 33 33 LYS CB C 13 32.100 0.063 . 1 . . . . 21 Lys CB . 18608 1 103 . 1 1 33 33 LYS N N 15 118.817 0.007 . 1 . . . . 21 Lys N . 18608 1 104 . 1 1 34 34 LYS H H 1 7.705 0.008 . 1 . . . . 22 Lys H . 18608 1 105 . 1 1 34 34 LYS C C 13 178.125 0.016 . 1 . . . . 22 Lys C . 18608 1 106 . 1 1 34 34 LYS CA C 13 59.924 0.110 . 1 . . . . 22 Lys CA . 18608 1 107 . 1 1 34 34 LYS CB C 13 32.491 0.043 . 1 . . . . 22 Lys CB . 18608 1 108 . 1 1 34 34 LYS N N 15 118.806 0.061 . 1 . . . . 22 Lys N . 18608 1 109 . 1 1 35 35 PHE H H 1 8.896 0.007 . 1 . . . . 23 Phe H . 18608 1 110 . 1 1 35 35 PHE C C 13 176.720 0.015 . 1 . . . . 23 Phe C . 18608 1 111 . 1 1 35 35 PHE CA C 13 61.643 0.086 . 1 . . . . 23 Phe CA . 18608 1 112 . 1 1 35 35 PHE CB C 13 39.554 0.058 . 1 . . . . 23 Phe CB . 18608 1 113 . 1 1 35 35 PHE N N 15 122.317 0.011 . 1 . . . . 23 Phe N . 18608 1 114 . 1 1 36 36 LYS H H 1 8.152 0.007 . 1 . . . . 24 Lys H . 18608 1 115 . 1 1 36 36 LYS C C 13 177.674 0.013 . 1 . . . . 24 Lys C . 18608 1 116 . 1 1 36 36 LYS CA C 13 60.669 0.016 . 1 . . . . 24 Lys CA . 18608 1 117 . 1 1 36 36 LYS CB C 13 33.346 0.063 . 1 . . . . 24 Lys CB . 18608 1 118 . 1 1 36 36 LYS N N 15 117.291 0.009 . 1 . . . . 24 Lys N . 18608 1 119 . 1 1 37 37 LEU H H 1 7.772 0.010 . 1 . . . . 25 Leu H . 18608 1 120 . 1 1 37 37 LEU C C 13 181.593 0.018 . 1 . . . . 25 Leu C . 18608 1 121 . 1 1 37 37 LEU CA C 13 57.954 0.002 . 1 . . . . 25 Leu CA . 18608 1 122 . 1 1 37 37 LEU CB C 13 41.329 0.031 . 1 . . . . 25 Leu CB . 18608 1 123 . 1 1 37 37 LEU N N 15 115.906 0.015 . 1 . . . . 25 Leu N . 18608 1 124 . 1 1 38 38 LYS H H 1 8.245 0.009 . 1 . . . . 26 Lys H . 18608 1 125 . 1 1 38 38 LYS C C 13 179.399 0.024 . 1 . . . . 26 Lys C . 18608 1 126 . 1 1 38 38 LYS CA C 13 57.945 0.010 . 1 . . . . 26 Lys CA . 18608 1 127 . 1 1 38 38 LYS CB C 13 31.844 0.062 . 1 . . . . 26 Lys CB . 18608 1 128 . 1 1 38 38 LYS N N 15 120.805 0.008 . 1 . . . . 26 Lys N . 18608 1 129 . 1 1 39 39 LEU H H 1 7.989 0.008 . 1 . . . . 27 Leu H . 18608 1 130 . 1 1 39 39 LEU C C 13 178.514 0.030 . 1 . . . . 27 Leu C . 18608 1 131 . 1 1 39 39 LEU CA C 13 57.269 0.111 . 1 . . . . 27 Leu CA . 18608 1 132 . 1 1 39 39 LEU CB C 13 41.320 0.087 . 1 . . . . 27 Leu CB . 18608 1 133 . 1 1 39 39 LEU N N 15 120.816 0.006 . 1 . . . . 27 Leu N . 18608 1 134 . 1 1 40 40 LEU H H 1 7.389 0.010 . 1 . . . . 28 Leu H . 18608 1 135 . 1 1 40 40 LEU C C 13 176.972 0.013 . 1 . . . . 28 Leu C . 18608 1 136 . 1 1 40 40 LEU CA C 13 56.216 0.055 . 1 . . . . 28 Leu CA . 18608 1 137 . 1 1 40 40 LEU CB C 13 41.768 0.056 . 1 . . . . 28 Leu CB . 18608 1 138 . 1 1 40 40 LEU N N 15 116.248 0.002 . 1 . . . . 28 Leu N . 18608 1 139 . 1 1 41 41 SER H H 1 7.565 0.008 . 1 . . . . 29 Ser H . 18608 1 140 . 1 1 41 41 SER C C 13 174.985 0.001 . 1 . . . . 29 Ser C . 18608 1 141 . 1 1 41 41 SER CA C 13 58.119 0.048 . 1 . . . . 29 Ser CA . 18608 1 142 . 1 1 41 41 SER CB C 13 65.544 0.057 . 1 . . . . 29 Ser CB . 18608 1 143 . 1 1 41 41 SER N N 15 110.955 0.005 . 1 . . . . 29 Ser N . 18608 1 144 . 1 1 42 42 VAL H H 1 7.921 0.002 . 1 . . . . 30 Val H . 18608 1 145 . 1 1 42 42 VAL C C 13 173.221 0.000 . 1 . . . . 30 Val C . 18608 1 146 . 1 1 42 42 VAL CA C 13 60.348 0.000 . 1 . . . . 30 Val CA . 18608 1 147 . 1 1 42 42 VAL CB C 13 31.794 0.000 . 1 . . . . 30 Val CB . 18608 1 148 . 1 1 42 42 VAL N N 15 123.936 0.031 . 1 . . . . 30 Val N . 18608 1 149 . 1 1 43 43 PRO C C 13 176.015 0.000 . 1 . . . . 31 Pro C . 18608 1 150 . 1 1 43 43 PRO CA C 13 63.779 0.000 . 1 . . . . 31 Pro CA . 18608 1 151 . 1 1 43 43 PRO CB C 13 31.818 0.000 . 1 . . . . 31 Pro CB . 18608 1 152 . 1 1 44 44 LEU H H 1 8.301 0.001 . 1 . . . . 32 Leu H . 18608 1 153 . 1 1 44 44 LEU C C 13 178.028 0.011 . 1 . . . . 32 Leu C . 18608 1 154 . 1 1 44 44 LEU CA C 13 52.816 0.116 . 1 . . . . 32 Leu CA . 18608 1 155 . 1 1 44 44 LEU CB C 13 46.120 0.015 . 1 . . . . 32 Leu CB . 18608 1 156 . 1 1 44 44 LEU N N 15 122.718 0.130 . 1 . . . . 32 Leu N . 18608 1 157 . 1 1 45 45 ARG H H 1 7.673 0.003 . 1 . . . . 33 Arg H . 18608 1 158 . 1 1 45 45 ARG C C 13 175.999 0.013 . 1 . . . . 33 Arg C . 18608 1 159 . 1 1 45 45 ARG CA C 13 56.528 0.027 . 1 . . . . 33 Arg CA . 18608 1 160 . 1 1 45 45 ARG CB C 13 31.676 0.070 . 1 . . . . 33 Arg CB . 18608 1 161 . 1 1 45 45 ARG N N 15 121.812 0.012 . 1 . . . . 33 Arg N . 18608 1 162 . 1 1 46 46 GLU H H 1 8.537 0.001 . 1 . . . . 34 Glu H . 18608 1 163 . 1 1 46 46 GLU C C 13 176.854 0.013 . 1 . . . . 34 Glu C . 18608 1 164 . 1 1 46 46 GLU CA C 13 57.900 0.034 . 1 . . . . 34 Glu CA . 18608 1 165 . 1 1 46 46 GLU CB C 13 28.528 0.058 . 1 . . . . 34 Glu CB . 18608 1 166 . 1 1 46 46 GLU N N 15 122.354 0.010 . 1 . . . . 34 Glu N . 18608 1 167 . 1 1 47 47 GLY H H 1 8.774 0.003 . 1 . . . . 35 Gly H . 18608 1 168 . 1 1 47 47 GLY C C 13 174.154 0.016 . 1 . . . . 35 Gly C . 18608 1 169 . 1 1 47 47 GLY CA C 13 44.834 0.059 . 1 . . . . 35 Gly CA . 18608 1 170 . 1 1 47 47 GLY N N 15 111.611 0.011 . 1 . . . . 35 Gly N . 18608 1 171 . 1 1 48 48 TYR H H 1 7.533 0.007 . 1 . . . . 36 Tyr H . 18608 1 172 . 1 1 48 48 TYR C C 13 175.745 0.015 . 1 . . . . 36 Tyr C . 18608 1 173 . 1 1 48 48 TYR CA C 13 58.167 0.049 . 1 . . . . 36 Tyr CA . 18608 1 174 . 1 1 48 48 TYR CB C 13 40.739 0.079 . 1 . . . . 36 Tyr CB . 18608 1 175 . 1 1 48 48 TYR N N 15 118.280 0.011 . 1 . . . . 36 Tyr N . 18608 1 176 . 1 1 49 49 GLY H H 1 9.011 0.003 . 1 . . . . 37 Gly H . 18608 1 177 . 1 1 49 49 GLY C C 13 172.468 0.014 . 1 . . . . 37 Gly C . 18608 1 178 . 1 1 49 49 GLY CA C 13 43.671 0.069 . 1 . . . . 37 Gly CA . 18608 1 179 . 1 1 49 49 GLY N N 15 109.000 0.009 . 1 . . . . 37 Gly N . 18608 1 180 . 1 1 50 50 ARG H H 1 8.537 0.001 . 1 . . . . 38 Arg H . 18608 1 181 . 1 1 50 50 ARG C C 13 176.076 0.012 . 1 . . . . 38 Arg C . 18608 1 182 . 1 1 50 50 ARG CA C 13 53.987 0.070 . 1 . . . . 38 Arg CA . 18608 1 183 . 1 1 50 50 ARG CB C 13 31.374 0.067 . 1 . . . . 38 Arg CB . 18608 1 184 . 1 1 50 50 ARG N N 15 118.620 0.003 . 1 . . . . 38 Arg N . 18608 1 185 . 1 1 51 51 ILE H H 1 8.249 0.003 . 1 . . . . 39 Ile H . 18608 1 186 . 1 1 51 51 ILE C C 13 173.778 0.000 . 1 . . . . 39 Ile C . 18608 1 187 . 1 1 51 51 ILE CA C 13 60.030 0.000 . 1 . . . . 39 Ile CA . 18608 1 188 . 1 1 51 51 ILE CB C 13 38.862 0.000 . 1 . . . . 39 Ile CB . 18608 1 189 . 1 1 51 51 ILE N N 15 128.302 0.031 . 1 . . . . 39 Ile N . 18608 1 190 . 1 1 52 52 PRO C C 13 177.505 0.000 . 1 . . . . 40 Pro C . 18608 1 191 . 1 1 52 52 PRO CA C 13 63.339 0.000 . 1 . . . . 40 Pro CA . 18608 1 192 . 1 1 52 52 PRO CB C 13 32.491 0.000 . 1 . . . . 40 Pro CB . 18608 1 193 . 1 1 53 53 ARG H H 1 8.390 0.003 . 1 . . . . 41 Arg H . 18608 1 194 . 1 1 53 53 ARG C C 13 177.594 0.018 . 1 . . . . 41 Arg C . 18608 1 195 . 1 1 53 53 ARG CA C 13 60.271 0.094 . 1 . . . . 41 Arg CA . 18608 1 196 . 1 1 53 53 ARG CB C 13 30.681 0.064 . 1 . . . . 41 Arg CB . 18608 1 197 . 1 1 53 53 ARG N N 15 124.447 0.014 . 1 . . . . 41 Arg N . 18608 1 198 . 1 1 54 54 GLY H H 1 8.842 0.007 . 1 . . . . 42 Gly H . 18608 1 199 . 1 1 54 54 GLY C C 13 176.236 0.014 . 1 . . . . 42 Gly C . 18608 1 200 . 1 1 54 54 GLY CA C 13 46.956 0.037 . 1 . . . . 42 Gly CA . 18608 1 201 . 1 1 54 54 GLY N N 15 105.185 0.008 . 1 . . . . 42 Gly N . 18608 1 202 . 1 1 55 55 ALA H H 1 7.288 0.003 . 1 . . . . 43 Ala H . 18608 1 203 . 1 1 55 55 ALA C C 13 179.268 0.015 . 1 . . . . 43 Ala C . 18608 1 204 . 1 1 55 55 ALA CA C 13 53.720 0.001 . 1 . . . . 43 Ala CA . 18608 1 205 . 1 1 55 55 ALA CB C 13 18.362 0.068 . 1 . . . . 43 Ala CB . 18608 1 206 . 1 1 55 55 ALA N N 15 122.304 0.003 . 1 . . . . 43 Ala N . 18608 1 207 . 1 1 56 56 LEU H H 1 7.959 0.006 . 1 . . . . 44 Leu H . 18608 1 208 . 1 1 56 56 LEU C C 13 179.701 0.016 . 1 . . . . 44 Leu C . 18608 1 209 . 1 1 56 56 LEU CA C 13 57.516 0.125 . 1 . . . . 44 Leu CA . 18608 1 210 . 1 1 56 56 LEU CB C 13 43.161 0.078 . 1 . . . . 44 Leu CB . 18608 1 211 . 1 1 56 56 LEU N N 15 117.500 0.004 . 1 . . . . 44 Leu N . 18608 1 212 . 1 1 57 57 LEU H H 1 7.960 0.008 . 1 . . . . 45 Leu H . 18608 1 213 . 1 1 57 57 LEU C C 13 179.264 0.009 . 1 . . . . 45 Leu C . 18608 1 214 . 1 1 57 57 LEU CA C 13 58.849 0.110 . 1 . . . . 45 Leu CA . 18608 1 215 . 1 1 57 57 LEU CB C 13 40.960 0.082 . 1 . . . . 45 Leu CB . 18608 1 216 . 1 1 57 57 LEU N N 15 115.806 0.007 . 1 . . . . 45 Leu N . 18608 1 217 . 1 1 58 58 SER H H 1 7.705 0.006 . 1 . . . . 46 Ser H . 18608 1 218 . 1 1 58 58 SER C C 13 175.071 0.011 . 1 . . . . 46 Ser C . 18608 1 219 . 1 1 58 58 SER CA C 13 58.943 0.088 . 1 . . . . 46 Ser CA . 18608 1 220 . 1 1 58 58 SER CB C 13 64.099 0.066 . 1 . . . . 46 Ser CB . 18608 1 221 . 1 1 58 58 SER N N 15 112.489 0.004 . 1 . . . . 46 Ser N . 18608 1 222 . 1 1 59 59 MET H H 1 7.313 0.007 . 1 . . . . 47 Met H . 18608 1 223 . 1 1 59 59 MET C C 13 176.744 0.012 . 1 . . . . 47 Met C . 18608 1 224 . 1 1 59 59 MET CA C 13 58.013 0.025 . 1 . . . . 47 Met CA . 18608 1 225 . 1 1 59 59 MET CB C 13 34.587 0.093 . 1 . . . . 47 Met CB . 18608 1 226 . 1 1 59 59 MET N N 15 120.347 0.005 . 1 . . . . 47 Met N . 18608 1 227 . 1 1 60 60 ASP H H 1 8.765 0.003 . 1 . . . . 48 Asp H . 18608 1 228 . 1 1 60 60 ASP C C 13 174.669 0.024 . 1 . . . . 48 Asp C . 18608 1 229 . 1 1 60 60 ASP CA C 13 51.140 0.089 . 1 . . . . 48 Asp CA . 18608 1 230 . 1 1 60 60 ASP CB C 13 38.832 0.070 . 1 . . . . 48 Asp CB . 18608 1 231 . 1 1 60 60 ASP N N 15 121.758 0.016 . 1 . . . . 48 Asp N . 18608 1 232 . 1 1 61 61 SER H H 1 8.658 0.004 . 1 . . . . 49 Ser H . 18608 1 233 . 1 1 61 61 SER C C 13 179.309 0.013 . 1 . . . . 49 Ser C . 18608 1 234 . 1 1 61 61 SER CA C 13 56.276 0.012 . 1 . . . . 49 Ser CA . 18608 1 235 . 1 1 61 61 SER CB C 13 18.190 0.038 . 1 . . . . 49 Ser CB . 18608 1 236 . 1 1 61 61 SER N N 15 118.807 0.004 . 1 . . . . 49 Ser N . 18608 1 237 . 1 1 62 62 LEU H H 1 7.986 0.003 . 1 . . . . 50 Leu H . 18608 1 238 . 1 1 62 62 LEU C C 13 177.826 0.012 . 1 . . . . 50 Leu C . 18608 1 239 . 1 1 62 62 LEU CA C 13 58.710 0.156 . 1 . . . . 50 Leu CA . 18608 1 240 . 1 1 62 62 LEU CB C 13 41.479 0.071 . 1 . . . . 50 Leu CB . 18608 1 241 . 1 1 62 62 LEU N N 15 121.651 0.022 . 1 . . . . 50 Leu N . 18608 1 242 . 1 1 63 63 ASP H H 1 8.275 0.006 . 1 . . . . 51 Asp H . 18608 1 243 . 1 1 63 63 ASP C C 13 179.025 0.002 . 1 . . . . 51 Asp C . 18608 1 244 . 1 1 63 63 ASP CA C 13 57.035 0.081 . 1 . . . . 51 Asp CA . 18608 1 245 . 1 1 63 63 ASP CB C 13 39.323 0.082 . 1 . . . . 51 Asp CB . 18608 1 246 . 1 1 63 63 ASP N N 15 118.718 0.025 . 1 . . . . 51 Asp N . 18608 1 247 . 1 1 64 64 LEU H H 1 8.795 0.002 . 1 . . . . 52 Leu H . 18608 1 248 . 1 1 64 64 LEU C C 13 177.745 0.018 . 1 . . . . 52 Leu C . 18608 1 249 . 1 1 64 64 LEU CA C 13 57.668 0.031 . 1 . . . . 52 Leu CA . 18608 1 250 . 1 1 64 64 LEU CB C 13 41.961 0.039 . 1 . . . . 52 Leu CB . 18608 1 251 . 1 1 64 64 LEU N N 15 120.891 0.042 . 1 . . . . 52 Leu N . 18608 1 252 . 1 1 65 65 THR H H 1 8.067 0.007 . 1 . . . . 53 Thr H . 18608 1 253 . 1 1 65 65 THR C C 13 175.660 0.000 . 1 . . . . 53 Thr C . 18608 1 254 . 1 1 65 65 THR CA C 13 69.125 0.000 . 1 . . . . 53 Thr CA . 18608 1 255 . 1 1 65 65 THR CB C 13 68.077 0.029 . 1 . . . . 53 Thr CB . 18608 1 256 . 1 1 65 65 THR N N 15 118.045 0.017 . 1 . . . . 53 Thr N . 18608 1 257 . 1 1 66 66 ASP H H 1 7.816 0.004 . 1 . . . . 54 Asp H . 18608 1 258 . 1 1 66 66 ASP C C 13 178.757 0.016 . 1 . . . . 54 Asp C . 18608 1 259 . 1 1 66 66 ASP CA C 13 56.794 0.053 . 1 . . . . 54 Asp CA . 18608 1 260 . 1 1 66 66 ASP CB C 13 38.817 0.082 . 1 . . . . 54 Asp CB . 18608 1 261 . 1 1 66 66 ASP N N 15 118.147 0.006 . 1 . . . . 54 Asp N . 18608 1 262 . 1 1 67 67 LYS H H 1 8.434 0.006 . 1 . . . . 55 Lys H . 18608 1 263 . 1 1 67 67 LYS C C 13 178.301 0.021 . 1 . . . . 55 Lys C . 18608 1 264 . 1 1 67 67 LYS CA C 13 57.686 0.001 . 1 . . . . 55 Lys CA . 18608 1 265 . 1 1 67 67 LYS CB C 13 31.425 0.069 . 1 . . . . 55 Lys CB . 18608 1 266 . 1 1 67 67 LYS N N 15 122.775 0.014 . 1 . . . . 55 Lys N . 18608 1 267 . 1 1 68 68 LEU H H 1 9.047 0.005 . 1 . . . . 56 Leu H . 18608 1 268 . 1 1 68 68 LEU C C 13 179.342 0.016 . 1 . . . . 56 Leu C . 18608 1 269 . 1 1 68 68 LEU CA C 13 59.002 0.093 . 1 . . . . 56 Leu CA . 18608 1 270 . 1 1 68 68 LEU CB C 13 42.637 0.086 . 1 . . . . 56 Leu CB . 18608 1 271 . 1 1 68 68 LEU N N 15 120.705 0.007 . 1 . . . . 56 Leu N . 18608 1 272 . 1 1 69 69 VAL H H 1 7.997 0.007 . 1 . . . . 57 Val H . 18608 1 273 . 1 1 69 69 VAL C C 13 178.642 0.021 . 1 . . . . 57 Val C . 18608 1 274 . 1 1 69 69 VAL CA C 13 65.906 0.058 . 1 . . . . 57 Val CA . 18608 1 275 . 1 1 69 69 VAL CB C 13 31.296 0.081 . 1 . . . . 57 Val CB . 18608 1 276 . 1 1 69 69 VAL N N 15 115.153 0.031 . 1 . . . . 57 Val N . 18608 1 277 . 1 1 70 70 SER H H 1 8.281 0.003 . 1 . . . . 58 Ser H . 18608 1 278 . 1 1 70 70 SER C C 13 175.713 0.000 . 1 . . . . 58 Ser C . 18608 1 279 . 1 1 70 70 SER CA C 13 61.563 0.074 . 1 . . . . 58 Ser CA . 18608 1 280 . 1 1 70 70 SER CB C 13 63.616 0.363 . 1 . . . . 58 Ser CB . 18608 1 281 . 1 1 70 70 SER N N 15 116.913 0.016 . 1 . . . . 58 Ser N . 18608 1 282 . 1 1 71 71 PHE H H 1 8.555 0.005 . 1 . . . . 59 Phe H . 18608 1 283 . 1 1 71 71 PHE C C 13 178.008 0.008 . 1 . . . . 59 Phe C . 18608 1 284 . 1 1 71 71 PHE CA C 13 60.843 0.078 . 1 . . . . 59 Phe CA . 18608 1 285 . 1 1 71 71 PHE CB C 13 39.022 0.038 . 1 . . . . 59 Phe CB . 18608 1 286 . 1 1 71 71 PHE N N 15 120.078 0.014 . 1 . . . . 59 Phe N . 18608 1 287 . 1 1 72 72 TYR H H 1 8.090 0.006 . 1 . . . . 60 Tyr H . 18608 1 288 . 1 1 72 72 TYR C C 13 175.605 0.027 . 1 . . . . 60 Tyr C . 18608 1 289 . 1 1 72 72 TYR CA C 13 58.000 0.018 . 1 . . . . 60 Tyr CA . 18608 1 290 . 1 1 72 72 TYR CB C 13 38.863 0.019 . 1 . . . . 60 Tyr CB . 18608 1 291 . 1 1 72 72 TYR N N 15 115.787 0.016 . 1 . . . . 60 Tyr N . 18608 1 292 . 1 1 73 73 LEU H H 1 7.463 0.006 . 1 . . . . 61 Leu H . 18608 1 293 . 1 1 73 73 LEU C C 13 176.838 0.014 . 1 . . . . 61 Leu C . 18608 1 294 . 1 1 73 73 LEU CA C 13 57.327 0.132 . 1 . . . . 61 Leu CA . 18608 1 295 . 1 1 73 73 LEU CB C 13 40.510 0.078 . 1 . . . . 61 Leu CB . 18608 1 296 . 1 1 73 73 LEU N N 15 112.119 0.005 . 1 . . . . 61 Leu N . 18608 1 297 . 1 1 74 74 GLU H H 1 8.608 0.003 . 1 . . . . 62 Glu H . 18608 1 298 . 1 1 74 74 GLU C C 13 177.607 0.034 . 1 . . . . 62 Glu C . 18608 1 299 . 1 1 74 74 GLU CA C 13 61.284 0.058 . 1 . . . . 62 Glu CA . 18608 1 300 . 1 1 74 74 GLU CB C 13 29.399 0.051 . 1 . . . . 62 Glu CB . 18608 1 301 . 1 1 74 74 GLU N N 15 116.196 0.004 . 1 . . . . 62 Glu N . 18608 1 302 . 1 1 75 75 THR H H 1 8.057 0.002 . 1 . . . . 63 Thr H . 18608 1 303 . 1 1 75 75 THR C C 13 176.678 0.012 . 1 . . . . 63 Thr C . 18608 1 304 . 1 1 75 75 THR CA C 13 65.924 0.004 . 1 . . . . 63 Thr CA . 18608 1 305 . 1 1 75 75 THR CB C 13 67.884 0.071 . 1 . . . . 63 Thr CB . 18608 1 306 . 1 1 75 75 THR N N 15 112.562 0.034 . 1 . . . . 63 Thr N . 18608 1 307 . 1 1 76 76 TYR H H 1 8.772 0.003 . 1 . . . . 64 Tyr H . 18608 1 308 . 1 1 76 76 TYR C C 13 177.183 0.028 . 1 . . . . 64 Tyr C . 18608 1 309 . 1 1 76 76 TYR CA C 13 58.538 0.097 . 1 . . . . 64 Tyr CA . 18608 1 310 . 1 1 76 76 TYR CB C 13 35.957 0.065 . 1 . . . . 64 Tyr CB . 18608 1 311 . 1 1 76 76 TYR N N 15 122.726 0.005 . 1 . . . . 64 Tyr N . 18608 1 312 . 1 1 77 77 GLY H H 1 8.024 0.007 . 1 . . . . 65 Gly H . 18608 1 313 . 1 1 77 77 GLY C C 13 176.241 0.004 . 1 . . . . 65 Gly C . 18608 1 314 . 1 1 77 77 GLY CA C 13 47.831 0.030 . 1 . . . . 65 Gly CA . 18608 1 315 . 1 1 77 77 GLY N N 15 106.851 0.021 . 1 . . . . 65 Gly N . 18608 1 316 . 1 1 78 78 ALA H H 1 7.774 0.005 . 1 . . . . 66 Ala H . 18608 1 317 . 1 1 78 78 ALA C C 13 178.815 0.011 . 1 . . . . 66 Ala C . 18608 1 318 . 1 1 78 78 ALA CA C 13 55.638 0.068 . 1 . . . . 66 Ala CA . 18608 1 319 . 1 1 78 78 ALA CB C 13 18.169 0.065 . 1 . . . . 66 Ala CB . 18608 1 320 . 1 1 78 78 ALA N N 15 124.234 0.015 . 1 . . . . 66 Ala N . 18608 1 321 . 1 1 79 79 GLU H H 1 7.815 0.007 . 1 . . . . 67 Glu H . 18608 1 322 . 1 1 79 79 GLU C C 13 178.440 0.015 . 1 . . . . 67 Glu C . 18608 1 323 . 1 1 79 79 GLU CA C 13 59.306 0.040 . 1 . . . . 67 Glu CA . 18608 1 324 . 1 1 79 79 GLU CB C 13 28.945 0.065 . 1 . . . . 67 Glu CB . 18608 1 325 . 1 1 79 79 GLU N N 15 120.827 0.027 . 1 . . . . 67 Glu N . 18608 1 326 . 1 1 80 80 LEU H H 1 9.023 0.005 . 1 . . . . 68 Leu H . 18608 1 327 . 1 1 80 80 LEU C C 13 178.651 0.010 . 1 . . . . 68 Leu C . 18608 1 328 . 1 1 80 80 LEU CA C 13 57.861 0.036 . 1 . . . . 68 Leu CA . 18608 1 329 . 1 1 80 80 LEU CB C 13 42.006 0.059 . 1 . . . . 68 Leu CB . 18608 1 330 . 1 1 80 80 LEU N N 15 121.196 0.006 . 1 . . . . 68 Leu N . 18608 1 331 . 1 1 81 81 THR H H 1 7.547 0.006 . 1 . . . . 69 Thr H . 18608 1 332 . 1 1 81 81 THR C C 13 175.966 0.000 . 1 . . . . 69 Thr C . 18608 1 333 . 1 1 81 81 THR CA C 13 68.788 0.000 . 1 . . . . 69 Thr CA . 18608 1 334 . 1 1 81 81 THR CB C 13 67.814 0.026 . 1 . . . . 69 Thr CB . 18608 1 335 . 1 1 81 81 THR N N 15 114.535 0.009 . 1 . . . . 69 Thr N . 18608 1 336 . 1 1 82 82 ALA H H 1 8.146 0.010 . 1 . . . . 70 Ala H . 18608 1 337 . 1 1 82 82 ALA C C 13 178.513 0.019 . 1 . . . . 70 Ala C . 18608 1 338 . 1 1 82 82 ALA CA C 13 56.039 0.078 . 1 . . . . 70 Ala CA . 18608 1 339 . 1 1 82 82 ALA CB C 13 17.822 0.071 . 1 . . . . 70 Ala CB . 18608 1 340 . 1 1 82 82 ALA N N 15 122.272 0.014 . 1 . . . . 70 Ala N . 18608 1 341 . 1 1 83 83 ASN H H 1 8.419 0.005 . 1 . . . . 71 Asn H . 18608 1 342 . 1 1 83 83 ASN C C 13 178.290 0.020 . 1 . . . . 71 Asn C . 18608 1 343 . 1 1 83 83 ASN CA C 13 56.188 0.000 . 1 . . . . 71 Asn CA . 18608 1 344 . 1 1 83 83 ASN CB C 13 37.805 0.076 . 1 . . . . 71 Asn CB . 18608 1 345 . 1 1 83 83 ASN N N 15 117.613 0.013 . 1 . . . . 71 Asn N . 18608 1 346 . 1 1 84 84 VAL H H 1 8.461 0.005 . 1 . . . . 72 Val H . 18608 1 347 . 1 1 84 84 VAL C C 13 178.218 0.026 . 1 . . . . 72 Val C . 18608 1 348 . 1 1 84 84 VAL CA C 13 67.400 0.073 . 1 . . . . 72 Val CA . 18608 1 349 . 1 1 84 84 VAL CB C 13 30.896 0.084 . 1 . . . . 72 Val CB . 18608 1 350 . 1 1 84 84 VAL N N 15 121.869 0.007 . 1 . . . . 72 Val N . 18608 1 351 . 1 1 85 85 LEU H H 1 8.411 0.007 . 1 . . . . 73 Leu H . 18608 1 352 . 1 1 85 85 LEU C C 13 179.847 0.029 . 1 . . . . 73 Leu C . 18608 1 353 . 1 1 85 85 LEU CA C 13 58.411 0.072 . 1 . . . . 73 Leu CA . 18608 1 354 . 1 1 85 85 LEU CB C 13 41.285 0.114 . 1 . . . . 73 Leu CB . 18608 1 355 . 1 1 85 85 LEU N N 15 118.655 0.007 . 1 . . . . 73 Leu N . 18608 1 356 . 1 1 86 86 ARG H H 1 8.538 0.004 . 1 . . . . 74 Arg H . 18608 1 357 . 1 1 86 86 ARG C C 13 180.316 0.011 . 1 . . . . 74 Arg C . 18608 1 358 . 1 1 86 86 ARG CA C 13 60.967 0.013 . 1 . . . . 74 Arg CA . 18608 1 359 . 1 1 86 86 ARG CB C 13 29.319 0.033 . 1 . . . . 74 Arg CB . 18608 1 360 . 1 1 86 86 ARG N N 15 119.418 0.006 . 1 . . . . 74 Arg N . 18608 1 361 . 1 1 87 87 ASP H H 1 8.213 0.006 . 1 . . . . 75 Asp H . 18608 1 362 . 1 1 87 87 ASP C C 13 177.436 0.028 . 1 . . . . 75 Asp C . 18608 1 363 . 1 1 87 87 ASP CA C 13 56.314 0.039 . 1 . . . . 75 Asp CA . 18608 1 364 . 1 1 87 87 ASP CB C 13 39.159 0.081 . 1 . . . . 75 Asp CB . 18608 1 365 . 1 1 87 87 ASP N N 15 121.889 0.013 . 1 . . . . 75 Asp N . 18608 1 366 . 1 1 88 88 MET H H 1 7.925 0.004 . 1 . . . . 76 Met H . 18608 1 367 . 1 1 88 88 MET C C 13 175.846 0.013 . 1 . . . . 76 Met C . 18608 1 368 . 1 1 88 88 MET CA C 13 56.674 0.014 . 1 . . . . 76 Met CA . 18608 1 369 . 1 1 88 88 MET CB C 13 34.981 0.064 . 1 . . . . 76 Met CB . 18608 1 370 . 1 1 88 88 MET N N 15 116.850 0.006 . 1 . . . . 76 Met N . 18608 1 371 . 1 1 89 89 GLY H H 1 8.017 0.006 . 1 . . . . 77 Gly H . 18608 1 372 . 1 1 89 89 GLY C C 13 174.824 0.017 . 1 . . . . 77 Gly C . 18608 1 373 . 1 1 89 89 GLY CA C 13 45.411 0.067 . 1 . . . . 77 Gly CA . 18608 1 374 . 1 1 89 89 GLY N N 15 107.441 0.007 . 1 . . . . 77 Gly N . 18608 1 375 . 1 1 90 90 LEU H H 1 8.129 0.006 . 1 . . . . 78 Leu H . 18608 1 376 . 1 1 90 90 LEU C C 13 177.182 0.016 . 1 . . . . 78 Leu C . 18608 1 377 . 1 1 90 90 LEU CA C 13 52.932 0.081 . 1 . . . . 78 Leu CA . 18608 1 378 . 1 1 90 90 LEU CB C 13 38.839 0.077 . 1 . . . . 78 Leu CB . 18608 1 379 . 1 1 90 90 LEU N N 15 124.735 0.003 . 1 . . . . 78 Leu N . 18608 1 380 . 1 1 91 91 GLN H H 1 7.889 0.007 . 1 . . . . 79 Gln H . 18608 1 381 . 1 1 91 91 GLN C C 13 178.936 0.006 . 1 . . . . 79 Gln C . 18608 1 382 . 1 1 91 91 GLN CA C 13 59.864 0.057 . 1 . . . . 79 Gln CA . 18608 1 383 . 1 1 91 91 GLN CB C 13 28.027 0.017 . 1 . . . . 79 Gln CB . 18608 1 384 . 1 1 91 91 GLN N N 15 118.987 0.012 . 1 . . . . 79 Gln N . 18608 1 385 . 1 1 92 92 GLU H H 1 8.805 0.009 . 1 . . . . 80 Glu H . 18608 1 386 . 1 1 92 92 GLU C C 13 179.326 0.009 . 1 . . . . 80 Glu C . 18608 1 387 . 1 1 92 92 GLU CA C 13 59.487 0.065 . 1 . . . . 80 Glu CA . 18608 1 388 . 1 1 92 92 GLU CB C 13 27.538 0.096 . 1 . . . . 80 Glu CB . 18608 1 389 . 1 1 92 92 GLU N N 15 121.241 0.008 . 1 . . . . 80 Glu N . 18608 1 390 . 1 1 93 93 MET H H 1 8.108 0.003 . 1 . . . . 81 Met H . 18608 1 391 . 1 1 93 93 MET C C 13 179.069 0.005 . 1 . . . . 81 Met C . 18608 1 392 . 1 1 93 93 MET CA C 13 59.092 0.128 . 1 . . . . 81 Met CA . 18608 1 393 . 1 1 93 93 MET CB C 13 33.470 0.092 . 1 . . . . 81 Met CB . 18608 1 394 . 1 1 93 93 MET N N 15 119.918 0.013 . 1 . . . . 81 Met N . 18608 1 395 . 1 1 94 94 ALA H H 1 8.112 0.005 . 1 . . . . 82 Ala H . 18608 1 396 . 1 1 94 94 ALA C C 13 179.167 0.007 . 1 . . . . 82 Ala C . 18608 1 397 . 1 1 94 94 ALA CA C 13 55.490 0.063 . 1 . . . . 82 Ala CA . 18608 1 398 . 1 1 94 94 ALA CB C 13 19.150 0.051 . 1 . . . . 82 Ala CB . 18608 1 399 . 1 1 94 94 ALA N N 15 121.548 0.018 . 1 . . . . 82 Ala N . 18608 1 400 . 1 1 95 95 GLY H H 1 8.331 0.005 . 1 . . . . 83 Gly H . 18608 1 401 . 1 1 95 95 GLY C C 13 177.101 0.014 . 1 . . . . 83 Gly C . 18608 1 402 . 1 1 95 95 GLY CA C 13 47.087 0.055 . 1 . . . . 83 Gly CA . 18608 1 403 . 1 1 95 95 GLY N N 15 105.061 0.009 . 1 . . . . 83 Gly N . 18608 1 404 . 1 1 96 96 GLN H H 1 7.991 0.007 . 1 . . . . 84 Gln H . 18608 1 405 . 1 1 96 96 GLN C C 13 178.419 0.021 . 1 . . . . 84 Gln C . 18608 1 406 . 1 1 96 96 GLN CA C 13 58.558 0.084 . 1 . . . . 84 Gln CA . 18608 1 407 . 1 1 96 96 GLN CB C 13 28.186 0.041 . 1 . . . . 84 Gln CB . 18608 1 408 . 1 1 96 96 GLN N N 15 122.340 0.007 . 1 . . . . 84 Gln N . 18608 1 409 . 1 1 97 97 LEU H H 1 7.718 0.006 . 1 . . . . 85 Leu H . 18608 1 410 . 1 1 97 97 LEU C C 13 179.202 0.008 . 1 . . . . 85 Leu C . 18608 1 411 . 1 1 97 97 LEU CA C 13 58.107 0.076 . 1 . . . . 85 Leu CA . 18608 1 412 . 1 1 97 97 LEU CB C 13 41.767 0.074 . 1 . . . . 85 Leu CB . 18608 1 413 . 1 1 97 97 LEU N N 15 122.573 0.021 . 1 . . . . 85 Leu N . 18608 1 414 . 1 1 98 98 GLN H H 1 8.346 0.002 . 1 . . . . 86 Gln H . 18608 1 415 . 1 1 98 98 GLN C C 13 178.557 0.015 . 1 . . . . 86 Gln C . 18608 1 416 . 1 1 98 98 GLN CA C 13 59.202 0.078 . 1 . . . . 86 Gln CA . 18608 1 417 . 1 1 98 98 GLN CB C 13 28.590 0.059 . 1 . . . . 86 Gln CB . 18608 1 418 . 1 1 98 98 GLN N N 15 119.184 0.062 . 1 . . . . 86 Gln N . 18608 1 419 . 1 1 99 99 ALA H H 1 8.083 0.003 . 1 . . . . 87 Ala H . 18608 1 420 . 1 1 99 99 ALA C C 13 179.899 0.013 . 1 . . . . 87 Ala C . 18608 1 421 . 1 1 99 99 ALA CA C 13 54.805 0.038 . 1 . . . . 87 Ala CA . 18608 1 422 . 1 1 99 99 ALA CB C 13 17.919 0.043 . 1 . . . . 87 Ala CB . 18608 1 423 . 1 1 99 99 ALA N N 15 121.549 0.007 . 1 . . . . 87 Ala N . 18608 1 424 . 1 1 100 100 ALA H H 1 7.883 0.006 . 1 . . . . 88 Ala H . 18608 1 425 . 1 1 100 100 ALA C C 13 178.916 0.028 . 1 . . . . 88 Ala C . 18608 1 426 . 1 1 100 100 ALA CA C 13 54.020 0.079 . 1 . . . . 88 Ala CA . 18608 1 427 . 1 1 100 100 ALA CB C 13 19.055 0.041 . 1 . . . . 88 Ala CB . 18608 1 428 . 1 1 100 100 ALA N N 15 119.409 0.013 . 1 . . . . 88 Ala N . 18608 1 429 . 1 1 101 101 THR H H 1 7.542 0.008 . 1 . . . . 89 Thr H . 18608 1 430 . 1 1 101 101 THR C C 13 174.419 0.018 . 1 . . . . 89 Thr C . 18608 1 431 . 1 1 101 101 THR CA C 13 62.041 0.111 . 1 . . . . 89 Thr CA . 18608 1 432 . 1 1 101 101 THR CB C 13 69.712 0.085 . 1 . . . . 89 Thr CB . 18608 1 433 . 1 1 101 101 THR N N 15 105.387 0.027 . 1 . . . . 89 Thr N . 18608 1 434 . 1 1 102 102 HIS H H 1 7.772 0.009 . 1 . . . . 90 His H . 18608 1 435 . 1 1 102 102 HIS C C 13 174.177 0.035 . 1 . . . . 90 His C . 18608 1 436 . 1 1 102 102 HIS CA C 13 56.101 0.082 . 1 . . . . 90 His CA . 18608 1 437 . 1 1 102 102 HIS CB C 13 28.242 0.030 . 1 . . . . 90 His CB . 18608 1 438 . 1 1 102 102 HIS N N 15 119.242 0.007 . 1 . . . . 90 His N . 18608 1 439 . 1 1 103 103 GLN H H 1 8.302 0.002 . 1 . . . . 91 Gln H . 18608 1 440 . 1 1 103 103 GLN C C 13 176.341 0.012 . 1 . . . . 91 Gln C . 18608 1 441 . 1 1 103 103 GLN CA C 13 56.167 0.058 . 1 . . . . 91 Gln CA . 18608 1 442 . 1 1 103 103 GLN CB C 13 29.618 0.085 . 1 . . . . 91 Gln CB . 18608 1 443 . 1 1 103 103 GLN N N 15 120.953 0.006 . 1 . . . . 91 Gln N . 18608 1 stop_ save_