data_17009 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17009 _Entry.Title ; Sequence specific backbone assignment of the C-terminal domain of MqsA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-06-19 _Entry.Accession_date 2010-06-19 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Breann Brown . L. . 17009 2 Simina Grigoriu . . . 17009 3 Jennifer Arruda . . . 17009 4 Rebecca Page . . . 17009 5 Wolfgang Peti . . . 17009 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Brown University' . 17009 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17009 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 288 17009 '15N chemical shifts' 65 17009 '1H chemical shifts' 65 17009 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 . . 2011-01-18 2010-06-21 update BMRB 'update entry citation' 17009 1 . . 2010-12-03 2010-06-21 original author 'original release' 17009 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 3FMY . 17009 PDB 3GN5 . 17009 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17009 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure of the Escherichia coli Antitoxin MqsA (YgiT/b3021) Bound to Its Gene Promoter Reveals Extensive Domain Rearrangements and the Specificity of Transcriptional Regulation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 3 _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 2285 _Citation.Page_last 2296 _Citation.Year 2011 _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 Breann Brown . L. . 17009 1 2 Thomas Wood . K. . 17009 1 3 Wolfgang Peti . . . 17009 1 4 Rebecca Page . . . 17009 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17009 _Assembly.ID 1 _Assembly.Name mqsa_cterm _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'mqsa cterm' 1 $mqsa_c A . yes native no no . . . 17009 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 3FMY . . X-ray . . . 17009 1 yes PDB 3GN5 . . X-ray . . . 17009 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mqsa_c _Entity.Sf_category entity _Entity.Sf_framecode mqsa_c _Entity.Entry_ID 17009 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name mqsa_c _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 ; GHMASVNAETVAPEFIVKVR KKLSLTQKEASEIFGGGVNA FSRYEKGNAQPHPSTIKLLR VLDKHPELLNEIR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'GHM cloning artifacts; Alanine is residue 62 of MqsA' _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 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'MqsA C-terminal HTH domain' _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 BMRB 15446 . 2cxxc_-_Ygit . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 2 no PDB 2KZ8 . "Solution Nmr Structure Of Mqsa, A Protein From E. Coli, Containing A Zinc Finger, N-Terminal And A Helix Turn-Helix C-Terminal " . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 3 no PDB 3FMY . "Structure Of The C-Terminal Domain Of The E. Coli Protein Mqsa (YgitB3021)" . . . . . 100.00 73 98.63 98.63 1.37e-43 . . . . 17009 1 4 no PDB 3GN5 . "Structure Of The E. Coli Protein Mqsa (YgitB3021)" . . . . . 95.89 133 100.00 100.00 4.06e-41 . . . . 17009 1 5 no PDB 3O9X . "Structure Of The E. Coli Antitoxin Mqsa (YgitB3021) IN COMPLEX WITH Its Gene Promoter" . . . . . 95.89 133 100.00 100.00 4.06e-41 . . . . 17009 1 6 no DBJ BAE77077 . "predicted DNA-binding transcriptional regulator [Escherichia coli str. K12 substr. W3110]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 7 no DBJ BAJ44773 . "HTH-type transcriptional regulator ygiT [Escherichia coli DH1]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 8 no DBJ BAL39680 . "predicted DNA-binding transcriptional regulator [Escherichia coli str. K-12 substr. MDS42]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 9 no EMBL CAQ33360 . "MqsA antitoxin of the MqsRA toxin-antitoxin system and DNA transcriptional repressor, subunit of MqsR-MqsA complex DNA binding " . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 10 no EMBL CAR14662 . "putative DNA-binding transcriptional regulator [Escherichia coli UMN026]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 11 no EMBL CAR19632 . "putative DNA-binding transcriptional regulator [Escherichia coli IAI39]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 12 no EMBL CBJ02792 . "putative DNA-binding HTH regulator [Escherichia coli ETEC H10407]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 13 no EMBL CCJ45634 . "hypothetical protein BN17_29491 [Escherichia coli]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 14 no GB AAA69189 . "ORF_f131 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 15 no GB AAC76057 . "antitoxin for MqsR toxin; transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 16 no GB ABV07432 . "transcriptional regulator, Cro/CI family [Escherichia coli HS]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 17 no GB ACA76352 . "transcriptional regulator, XRE family [Escherichia coli ATCC 8739]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 18 no GB ACB04106 . "predicted DNA-binding transcriptional regulator [Escherichia coli str. K-12 substr. DH10B]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 19 no REF NP_417493 . "antitoxin for MqsR toxin; transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 20 no REF WP_000650107 . "MULTISPECIES: antitoxin [Proteobacteria]" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 1 21 no REF WP_001487520 . "antitoxin [Escherichia coli]" . . . . . 95.89 131 100.00 100.00 2.86e-41 . . . . 17009 1 22 no REF WP_021572968 . "antitoxin [Escherichia coli]" . . . . . 95.89 131 100.00 100.00 2.92e-41 . . . . 17009 1 23 no REF WP_044814339 . "hypothetical protein [Escherichia coli]" . . . . . 69.86 106 100.00 100.00 3.62e-27 . . . . 17009 1 24 no SP Q46864 . "RecName: Full=Antitoxin MqsA" . . . . . 95.89 131 100.00 100.00 3.05e-41 . . . . 17009 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 59 GLY . 17009 1 2 60 HIS . 17009 1 3 61 MET . 17009 1 4 62 ALA . 17009 1 5 63 SER . 17009 1 6 64 VAL . 17009 1 7 65 ASN . 17009 1 8 66 ALA . 17009 1 9 67 GLU . 17009 1 10 68 THR . 17009 1 11 69 VAL . 17009 1 12 70 ALA . 17009 1 13 71 PRO . 17009 1 14 72 GLU . 17009 1 15 73 PHE . 17009 1 16 74 ILE . 17009 1 17 75 VAL . 17009 1 18 76 LYS . 17009 1 19 77 VAL . 17009 1 20 78 ARG . 17009 1 21 79 LYS . 17009 1 22 80 LYS . 17009 1 23 81 LEU . 17009 1 24 82 SER . 17009 1 25 83 LEU . 17009 1 26 84 THR . 17009 1 27 85 GLN . 17009 1 28 86 LYS . 17009 1 29 87 GLU . 17009 1 30 88 ALA . 17009 1 31 89 SER . 17009 1 32 90 GLU . 17009 1 33 91 ILE . 17009 1 34 92 PHE . 17009 1 35 93 GLY . 17009 1 36 94 GLY . 17009 1 37 95 GLY . 17009 1 38 96 VAL . 17009 1 39 97 ASN . 17009 1 40 98 ALA . 17009 1 41 99 PHE . 17009 1 42 100 SER . 17009 1 43 101 ARG . 17009 1 44 102 TYR . 17009 1 45 103 GLU . 17009 1 46 104 LYS . 17009 1 47 105 GLY . 17009 1 48 106 ASN . 17009 1 49 107 ALA . 17009 1 50 108 GLN . 17009 1 51 109 PRO . 17009 1 52 110 HIS . 17009 1 53 111 PRO . 17009 1 54 112 SER . 17009 1 55 113 THR . 17009 1 56 114 ILE . 17009 1 57 115 LYS . 17009 1 58 116 LEU . 17009 1 59 117 LEU . 17009 1 60 118 ARG . 17009 1 61 119 VAL . 17009 1 62 120 LEU . 17009 1 63 121 ASP . 17009 1 64 122 LYS . 17009 1 65 123 HIS . 17009 1 66 124 PRO . 17009 1 67 125 GLU . 17009 1 68 126 LEU . 17009 1 69 127 LEU . 17009 1 70 128 ASN . 17009 1 71 129 GLU . 17009 1 72 130 ILE . 17009 1 73 131 ARG . 17009 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 17009 1 . HIS 2 2 17009 1 . MET 3 3 17009 1 . ALA 4 4 17009 1 . SER 5 5 17009 1 . VAL 6 6 17009 1 . ASN 7 7 17009 1 . ALA 8 8 17009 1 . GLU 9 9 17009 1 . THR 10 10 17009 1 . VAL 11 11 17009 1 . ALA 12 12 17009 1 . PRO 13 13 17009 1 . GLU 14 14 17009 1 . PHE 15 15 17009 1 . ILE 16 16 17009 1 . VAL 17 17 17009 1 . LYS 18 18 17009 1 . VAL 19 19 17009 1 . ARG 20 20 17009 1 . LYS 21 21 17009 1 . LYS 22 22 17009 1 . LEU 23 23 17009 1 . SER 24 24 17009 1 . LEU 25 25 17009 1 . THR 26 26 17009 1 . GLN 27 27 17009 1 . LYS 28 28 17009 1 . GLU 29 29 17009 1 . ALA 30 30 17009 1 . SER 31 31 17009 1 . GLU 32 32 17009 1 . ILE 33 33 17009 1 . PHE 34 34 17009 1 . GLY 35 35 17009 1 . GLY 36 36 17009 1 . GLY 37 37 17009 1 . VAL 38 38 17009 1 . ASN 39 39 17009 1 . ALA 40 40 17009 1 . PHE 41 41 17009 1 . SER 42 42 17009 1 . ARG 43 43 17009 1 . TYR 44 44 17009 1 . GLU 45 45 17009 1 . LYS 46 46 17009 1 . GLY 47 47 17009 1 . ASN 48 48 17009 1 . ALA 49 49 17009 1 . GLN 50 50 17009 1 . PRO 51 51 17009 1 . HIS 52 52 17009 1 . PRO 53 53 17009 1 . SER 54 54 17009 1 . THR 55 55 17009 1 . ILE 56 56 17009 1 . LYS 57 57 17009 1 . LEU 58 58 17009 1 . LEU 59 59 17009 1 . ARG 60 60 17009 1 . VAL 61 61 17009 1 . LEU 62 62 17009 1 . ASP 63 63 17009 1 . LYS 64 64 17009 1 . HIS 65 65 17009 1 . PRO 66 66 17009 1 . GLU 67 67 17009 1 . LEU 68 68 17009 1 . LEU 69 69 17009 1 . ASN 70 70 17009 1 . GLU 71 71 17009 1 . ILE 72 72 17009 1 . ARG 73 73 17009 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 17009 _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 $mqsa_c . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 17009 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 17009 _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 $mqsa_c . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . RP1B . . . . . . 17009 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17009 _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 mqsa_c '[U-99% 15N]' . . 1 $mqsa_c . . 0.5 . . mM . . . . 17009 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17009 1 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 17009 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17009 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17009 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17009 _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 mqsa_c '[U-99% 13C; U-99% 15N]' . . 1 $mqsa_c . . 0.5 . . mM . . . . 17009 2 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17009 2 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 17009 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17009 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17009 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 17009 _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' 60 . mM 17009 1 pH 7.0 . pH 17009 1 pressure 1 . atm 17009 1 temperature 293 . K 17009 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17009 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17009 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17009 1 processing 17009 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17009 _Software.ID 2 _Software.Name XEASY _Software.Version 1.8.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17009 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17009 2 'peak picking' 17009 2 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 17009 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17009 _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 . 500 . . . 17009 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 17009 _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 . . . . . . . . . . . . . . . . 17009 1 2 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17009 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17009 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17009 1 5 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17009 1 6 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17009 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 17009 _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 . . . . . . . . . 17009 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17009 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17009 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 17009 _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' . . . 17009 1 2 '3D HNCA' . . . 17009 1 3 '3D HNCACB' . . . 17009 1 4 '3D CBCA(CO)NH' . . . 17009 1 5 '3D C(CO)NH' . . . 17009 1 6 '3D HNCO' . . . 17009 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 2 2 HIS C C 13 175.007 0.3 . 1 . . . . 60 H C . 17009 1 2 . 1 1 2 2 HIS CA C 13 56.249 0.3 . 1 . . . . 60 H CA . 17009 1 3 . 1 1 2 2 HIS CB C 13 30.507 0.3 . 1 . . . . 60 H CB . 17009 1 4 . 1 1 3 3 MET H H 1 8.345 0.02 . 1 . . . . 61 M H . 17009 1 5 . 1 1 3 3 MET C C 13 175.510 0.3 . 1 . . . . 61 M C . 17009 1 6 . 1 1 3 3 MET CA C 13 55.238 0.3 . 1 . . . . 61 M CA . 17009 1 7 . 1 1 3 3 MET CB C 13 32.784 0.3 . 1 . . . . 61 M CB . 17009 1 8 . 1 1 3 3 MET N N 15 122.738 0.06 . 1 . . . . 61 M N . 17009 1 9 . 1 1 4 4 ALA H H 1 8.305 0.02 . 1 . . . . 62 A H . 17009 1 10 . 1 1 4 4 ALA C C 13 177.616 0.3 . 1 . . . . 62 A C . 17009 1 11 . 1 1 4 4 ALA CA C 13 52.455 0.3 . 1 . . . . 62 A CA . 17009 1 12 . 1 1 4 4 ALA CB C 13 19.059 0.3 . 1 . . . . 62 A CB . 17009 1 13 . 1 1 4 4 ALA N N 15 125.826 0.06 . 1 . . . . 62 A N . 17009 1 14 . 1 1 5 5 SER H H 1 8.186 0.02 . 1 . . . . 63 S H . 17009 1 15 . 1 1 5 5 SER CA C 13 58.147 0.3 . 1 . . . . 63 S CA . 17009 1 16 . 1 1 5 5 SER CB C 13 63.713 0.3 . 1 . . . . 63 S CB . 17009 1 17 . 1 1 5 5 SER N N 15 115.388 0.06 . 1 . . . . 63 S N . 17009 1 18 . 1 1 6 6 VAL H H 1 8.044 0.02 . 1 . . . . 64 V H . 17009 1 19 . 1 1 6 6 VAL C C 13 175.839 0.3 . 1 . . . . 64 V C . 17009 1 20 . 1 1 6 6 VAL CA C 13 62.316 0.3 . 1 . . . . 64 V CA . 17009 1 21 . 1 1 6 6 VAL CB C 13 32.505 0.3 . 1 . . . . 64 V CB . 17009 1 22 . 1 1 6 6 VAL CG1 C 13 20.628 0.3 . 2 . . . . 64 V CG1 . 17009 1 23 . 1 1 6 6 VAL CG2 C 13 20.309 0.3 . 2 . . . . 64 V CG2 . 17009 1 24 . 1 1 6 6 VAL N N 15 121.473 0.06 . 1 . . . . 64 V N . 17009 1 25 . 1 1 7 7 ASN H H 1 8.318 0.02 . 1 . . . . 65 N H . 17009 1 26 . 1 1 7 7 ASN C C 13 174.781 0.3 . 1 . . . . 65 N C . 17009 1 27 . 1 1 7 7 ASN CA C 13 53.087 0.3 . 1 . . . . 65 N CA . 17009 1 28 . 1 1 7 7 ASN CB C 13 38.793 0.3 . 1 . . . . 65 N CB . 17009 1 29 . 1 1 7 7 ASN N N 15 122.009 0.06 . 1 . . . . 65 N N . 17009 1 30 . 1 1 8 8 ALA H H 1 8.127 0.02 . 1 . . . . 66 A H . 17009 1 31 . 1 1 8 8 ALA C C 13 177.437 0.3 . 1 . . . . 66 A C . 17009 1 32 . 1 1 8 8 ALA CA C 13 52.644 0.3 . 1 . . . . 66 A CA . 17009 1 33 . 1 1 8 8 ALA CB C 13 19.122 0.3 . 1 . . . . 66 A CB . 17009 1 34 . 1 1 8 8 ALA N N 15 124.421 0.06 . 1 . . . . 66 A N . 17009 1 35 . 1 1 9 9 GLU H H 1 8.209 0.02 . 1 . . . . 67 E H . 17009 1 36 . 1 1 9 9 GLU C C 13 176.075 0.3 . 1 . . . . 67 E C . 17009 1 37 . 1 1 9 9 GLU CA C 13 56.577 0.3 . 1 . . . . 67 E CA . 17009 1 38 . 1 1 9 9 GLU CB C 13 30.074 0.3 . 1 . . . . 67 E CB . 17009 1 39 . 1 1 9 9 GLU CG C 13 36.131 0.3 . 1 . . . . 67 E CG . 17009 1 40 . 1 1 9 9 GLU N N 15 119.667 0.06 . 1 . . . . 67 E N . 17009 1 41 . 1 1 10 10 THR H H 1 7.785 0.02 . 1 . . . . 68 T H . 17009 1 42 . 1 1 10 10 THR C C 13 173.747 0.3 . 1 . . . . 68 T C . 17009 1 43 . 1 1 10 10 THR CA C 13 60.867 0.3 . 1 . . . . 68 T CA . 17009 1 44 . 1 1 10 10 THR CB C 13 70.670 0.3 . 1 . . . . 68 T CB . 17009 1 45 . 1 1 10 10 THR CG2 C 13 21.226 0.3 . 1 . . . . 68 T CG2 . 17009 1 46 . 1 1 10 10 THR N N 15 114.692 0.06 . 1 . . . . 68 T N . 17009 1 47 . 1 1 11 11 VAL H H 1 8.343 0.02 . 1 . . . . 69 V H . 17009 1 48 . 1 1 11 11 VAL C C 13 173.846 0.3 . 1 . . . . 69 V C . 17009 1 49 . 1 1 11 11 VAL CA C 13 59.766 0.3 . 1 . . . . 69 V CA . 17009 1 50 . 1 1 11 11 VAL CB C 13 33.979 0.3 . 1 . . . . 69 V CB . 17009 1 51 . 1 1 11 11 VAL CG1 C 13 21.026 0.3 . 2 . . . . 69 V CG1 . 17009 1 52 . 1 1 11 11 VAL CG2 C 13 20.787 0.3 . 2 . . . . 69 V CG2 . 17009 1 53 . 1 1 11 11 VAL N N 15 119.432 0.06 . 1 . . . . 69 V N . 17009 1 54 . 1 1 12 12 ALA H H 1 8.410 0.02 . 1 . . . . 70 A H . 17009 1 55 . 1 1 12 12 ALA CA C 13 50.178 0.3 . 1 . . . . 70 A CA . 17009 1 56 . 1 1 12 12 ALA CB C 13 18.110 0.3 . 1 . . . . 70 A CB . 17009 1 57 . 1 1 12 12 ALA N N 15 129.100 0.06 . 1 . . . . 70 A N . 17009 1 58 . 1 1 13 13 PRO C C 13 177.924 0.3 . 1 . . . . 71 P C . 17009 1 59 . 1 1 13 13 PRO CA C 13 66.116 0.3 . 1 . . . . 71 P CA . 17009 1 60 . 1 1 13 13 PRO CB C 13 31.962 0.3 . 1 . . . . 71 P CB . 17009 1 61 . 1 1 13 13 PRO CD C 13 50.440 0.3 . 1 . . . . 71 P CD . 17009 1 62 . 1 1 13 13 PRO CG C 13 28.041 0.3 . 1 . . . . 71 P CG . 17009 1 63 . 1 1 14 14 GLU H H 1 8.839 0.02 . 1 . . . . 72 E H . 17009 1 64 . 1 1 14 14 GLU C C 13 178.810 0.3 . 1 . . . . 72 E C . 17009 1 65 . 1 1 14 14 GLU CA C 13 59.665 0.3 . 1 . . . . 72 E CA . 17009 1 66 . 1 1 14 14 GLU CB C 13 28.609 0.3 . 1 . . . . 72 E CB . 17009 1 67 . 1 1 14 14 GLU CG C 13 36.331 0.3 . 1 . . . . 72 E CG . 17009 1 68 . 1 1 14 14 GLU N N 15 113.402 0.06 . 1 . . . . 72 E N . 17009 1 69 . 1 1 15 15 PHE H H 1 7.617 0.02 . 1 . . . . 73 F H . 17009 1 70 . 1 1 15 15 PHE C C 13 175.674 0.3 . 1 . . . . 73 F C . 17009 1 71 . 1 1 15 15 PHE CA C 13 60.882 0.3 . 1 . . . . 73 F CA . 17009 1 72 . 1 1 15 15 PHE CB C 13 39.160 0.3 . 1 . . . . 73 F CB . 17009 1 73 . 1 1 15 15 PHE N N 15 121.066 0.06 . 1 . . . . 73 F N . 17009 1 74 . 1 1 16 16 ILE H H 1 7.071 0.02 . 1 . . . . 74 I H . 17009 1 75 . 1 1 16 16 ILE C C 13 177.000 0.3 . 1 . . . . 74 I C . 17009 1 76 . 1 1 16 16 ILE CA C 13 65.421 0.3 . 1 . . . . 74 I CA . 17009 1 77 . 1 1 16 16 ILE CB C 13 37.401 0.3 . 1 . . . . 74 I CB . 17009 1 78 . 1 1 16 16 ILE CD1 C 13 13.454 0.3 . 1 . . . . 74 I CD1 . 17009 1 79 . 1 1 16 16 ILE CG1 C 13 28.280 0.3 . 1 . . . . 74 I CG1 . 17009 1 80 . 1 1 16 16 ILE CG2 C 13 18.794 0.3 . 1 . . . . 74 I CG2 . 17009 1 81 . 1 1 16 16 ILE N N 15 118.125 0.06 . 1 . . . . 74 I N . 17009 1 82 . 1 1 17 17 VAL H H 1 7.590 0.02 . 1 . . . . 75 V H . 17009 1 83 . 1 1 17 17 VAL C C 13 177.226 0.3 . 1 . . . . 75 V C . 17009 1 84 . 1 1 17 17 VAL CA C 13 66.369 0.3 . 1 . . . . 75 V CA . 17009 1 85 . 1 1 17 17 VAL CB C 13 31.962 0.3 . 1 . . . . 75 V CB . 17009 1 86 . 1 1 17 17 VAL CG1 C 13 22.063 0.3 . 2 . . . . 75 V CG1 . 17009 1 87 . 1 1 17 17 VAL CG2 C 13 21.186 0.3 . 2 . . . . 75 V CG2 . 17009 1 88 . 1 1 17 17 VAL N N 15 116.240 0.06 . 1 . . . . 75 V N . 17009 1 89 . 1 1 18 18 LYS H H 1 7.427 0.02 . 1 . . . . 76 K H . 17009 1 90 . 1 1 18 18 LYS C C 13 180.195 0.3 . 1 . . . . 76 K C . 17009 1 91 . 1 1 18 18 LYS CA C 13 59.855 0.3 . 1 . . . . 76 K CA . 17009 1 92 . 1 1 18 18 LYS CB C 13 31.582 0.3 . 1 . . . . 76 K CB . 17009 1 93 . 1 1 18 18 LYS CD C 13 29.516 0.3 . 1 . . . . 76 K CD . 17009 1 94 . 1 1 18 18 LYS CE C 13 41.950 0.3 . 1 . . . . 76 K CE . 17009 1 95 . 1 1 18 18 LYS CG C 13 25.012 0.3 . 1 . . . . 76 K CG . 17009 1 96 . 1 1 18 18 LYS N N 15 118.015 0.06 . 1 . . . . 76 K N . 17009 1 97 . 1 1 19 19 VAL H H 1 7.861 0.02 . 1 . . . . 77 V H . 17009 1 98 . 1 1 19 19 VAL C C 13 177.030 0.3 . 1 . . . . 77 V C . 17009 1 99 . 1 1 19 19 VAL CA C 13 66.820 0.3 . 1 . . . . 77 V CA . 17009 1 100 . 1 1 19 19 VAL CB C 13 31.508 0.3 . 1 . . . . 77 V CB . 17009 1 101 . 1 1 19 19 VAL CG1 C 13 22.939 0.3 . 2 . . . . 77 V CG1 . 17009 1 102 . 1 1 19 19 VAL CG2 C 13 22.421 0.3 . 2 . . . . 77 V CG2 . 17009 1 103 . 1 1 19 19 VAL N N 15 119.671 0.06 . 1 . . . . 77 V N . 17009 1 104 . 1 1 20 20 ARG H H 1 8.368 0.02 . 1 . . . . 78 R H . 17009 1 105 . 1 1 20 20 ARG C C 13 178.952 0.3 . 1 . . . . 78 R C . 17009 1 106 . 1 1 20 20 ARG CA C 13 62.064 0.3 . 1 . . . . 78 R CA . 17009 1 107 . 1 1 20 20 ARG CB C 13 29.179 0.3 . 1 . . . . 78 R CB . 17009 1 108 . 1 1 20 20 ARG CD C 13 41.592 0.3 . 1 . . . . 78 R CD . 17009 1 109 . 1 1 20 20 ARG CG C 13 28.798 0.3 . 1 . . . . 78 R CG . 17009 1 110 . 1 1 20 20 ARG N N 15 120.025 0.06 . 1 . . . . 78 R N . 17009 1 111 . 1 1 21 21 LYS H H 1 8.375 0.02 . 1 . . . . 79 K H . 17009 1 112 . 1 1 21 21 LYS C C 13 181.129 0.3 . 1 . . . . 79 K C . 17009 1 113 . 1 1 21 21 LYS CA C 13 59.791 0.3 . 1 . . . . 79 K CA . 17009 1 114 . 1 1 21 21 LYS CB C 13 31.962 0.3 . 1 . . . . 79 K CB . 17009 1 115 . 1 1 21 21 LYS CD C 13 29.356 0.3 . 1 . . . . 79 K CD . 17009 1 116 . 1 1 21 21 LYS CE C 13 41.871 0.3 . 1 . . . . 79 K CE . 17009 1 117 . 1 1 21 21 LYS CG C 13 25.929 0.3 . 1 . . . . 79 K CG . 17009 1 118 . 1 1 21 21 LYS N N 15 115.379 0.06 . 1 . . . . 79 K N . 17009 1 119 . 1 1 22 22 LYS H H 1 7.947 0.02 . 1 . . . . 80 K H . 17009 1 120 . 1 1 22 22 LYS C C 13 178.078 0.3 . 1 . . . . 80 K C . 17009 1 121 . 1 1 22 22 LYS CA C 13 59.349 0.3 . 1 . . . . 80 K CA . 17009 1 122 . 1 1 22 22 LYS CB C 13 31.582 0.3 . 1 . . . . 80 K CB . 17009 1 123 . 1 1 22 22 LYS CD C 13 30.233 0.3 . 1 . . . . 80 K CD . 17009 1 124 . 1 1 22 22 LYS CE C 13 41.791 0.3 . 1 . . . . 80 K CE . 17009 1 125 . 1 1 22 22 LYS CG C 13 24.773 0.3 . 1 . . . . 80 K CG . 17009 1 126 . 1 1 22 22 LYS N N 15 123.352 0.06 . 1 . . . . 80 K N . 17009 1 127 . 1 1 23 23 LEU H H 1 7.533 0.02 . 1 . . . . 81 L H . 17009 1 128 . 1 1 23 23 LEU C C 13 175.120 0.3 . 1 . . . . 81 L C . 17009 1 129 . 1 1 23 23 LEU CA C 13 54.226 0.3 . 1 . . . . 81 L CA . 17009 1 130 . 1 1 23 23 LEU CB C 13 41.702 0.3 . 1 . . . . 81 L CB . 17009 1 131 . 1 1 23 23 LEU CD1 C 13 25.889 0.3 . 2 . . . . 81 L CD1 . 17009 1 132 . 1 1 23 23 LEU CD2 C 13 21.823 0.3 . 2 . . . . 81 L CD2 . 17009 1 133 . 1 1 23 23 LEU CG C 13 26.845 0.3 . 1 . . . . 81 L CG . 17009 1 134 . 1 1 23 23 LEU N N 15 117.389 0.06 . 1 . . . . 81 L N . 17009 1 135 . 1 1 24 24 SER H H 1 7.832 0.02 . 1 . . . . 82 S H . 17009 1 136 . 1 1 24 24 SER C C 13 173.527 0.3 . 1 . . . . 82 S C . 17009 1 137 . 1 1 24 24 SER CA C 13 58.463 0.3 . 1 . . . . 82 S CA . 17009 1 138 . 1 1 24 24 SER CB C 13 61.373 0.3 . 1 . . . . 82 S CB . 17009 1 139 . 1 1 24 24 SER N N 15 112.640 0.06 . 1 . . . . 82 S N . 17009 1 140 . 1 1 25 25 LEU H H 1 7.105 0.02 . 1 . . . . 83 L H . 17009 1 141 . 1 1 25 25 LEU C C 13 178.674 0.3 . 1 . . . . 83 L C . 17009 1 142 . 1 1 25 25 LEU CA C 13 52.295 0.3 . 1 . . . . 83 L CA . 17009 1 143 . 1 1 25 25 LEU CB C 13 45.307 0.3 . 1 . . . . 83 L CB . 17009 1 144 . 1 1 25 25 LEU CD1 C 13 25.331 0.3 . 2 . . . . 83 L CD1 . 17009 1 145 . 1 1 25 25 LEU CD2 C 13 22.939 0.3 . 2 . . . . 83 L CD2 . 17009 1 146 . 1 1 25 25 LEU CG C 13 26.686 0.3 . 1 . . . . 83 L CG . 17009 1 147 . 1 1 25 25 LEU N N 15 116.226 0.06 . 1 . . . . 83 L N . 17009 1 148 . 1 1 26 26 THR H H 1 9.101 0.02 . 1 . . . . 84 T H . 17009 1 149 . 1 1 26 26 THR C C 13 176.044 0.3 . 1 . . . . 84 T C . 17009 1 150 . 1 1 26 26 THR CA C 13 61.056 0.3 . 1 . . . . 84 T CA . 17009 1 151 . 1 1 26 26 THR CB C 13 70.923 0.3 . 1 . . . . 84 T CB . 17009 1 152 . 1 1 26 26 THR CG2 C 13 21.664 0.3 . 1 . . . . 84 T CG2 . 17009 1 153 . 1 1 26 26 THR N N 15 114.720 0.06 . 1 . . . . 84 T N . 17009 1 154 . 1 1 27 27 GLN H H 1 9.189 0.02 . 1 . . . . 85 Q H . 17009 1 155 . 1 1 27 27 GLN C C 13 179.106 0.3 . 1 . . . . 85 Q C . 17009 1 156 . 1 1 27 27 GLN CA C 13 61.014 0.3 . 1 . . . . 85 Q CA . 17009 1 157 . 1 1 27 27 GLN CB C 13 27.598 0.3 . 1 . . . . 85 Q CB . 17009 1 158 . 1 1 27 27 GLN CG C 13 34.179 0.3 . 1 . . . . 85 Q CG . 17009 1 159 . 1 1 27 27 GLN N N 15 120.605 0.06 . 1 . . . . 85 Q N . 17009 1 160 . 1 1 28 28 LYS H H 1 8.511 0.02 . 1 . . . . 86 K H . 17009 1 161 . 1 1 28 28 LYS C C 13 178.829 0.3 . 1 . . . . 86 K C . 17009 1 162 . 1 1 28 28 LYS CA C 13 59.981 0.3 . 1 . . . . 86 K CA . 17009 1 163 . 1 1 28 28 LYS CB C 13 32.847 0.3 . 1 . . . . 86 K CB . 17009 1 164 . 1 1 28 28 LYS CD C 13 29.635 0.3 . 1 . . . . 86 K CD . 17009 1 165 . 1 1 28 28 LYS CE C 13 42.030 0.3 . 1 . . . . 86 K CE . 17009 1 166 . 1 1 28 28 LYS CG C 13 24.852 0.3 . 1 . . . . 86 K CG . 17009 1 167 . 1 1 28 28 LYS N N 15 122.013 0.06 . 1 . . . . 86 K N . 17009 1 168 . 1 1 29 29 GLU H H 1 7.761 0.02 . 1 . . . . 87 E H . 17009 1 169 . 1 1 29 29 GLU C C 13 179.444 0.3 . 1 . . . . 87 E C . 17009 1 170 . 1 1 29 29 GLU CA C 13 58.690 0.3 . 1 . . . . 87 E CA . 17009 1 171 . 1 1 29 29 GLU CB C 13 31.070 0.3 . 1 . . . . 87 E CB . 17009 1 172 . 1 1 29 29 GLU CG C 13 37.048 0.3 . 1 . . . . 87 E CG . 17009 1 173 . 1 1 29 29 GLU N N 15 119.325 0.06 . 1 . . . . 87 E N . 17009 1 174 . 1 1 30 30 ALA H H 1 8.309 0.02 . 1 . . . . 88 A H . 17009 1 175 . 1 1 30 30 ALA C C 13 178.356 0.3 . 1 . . . . 88 A C . 17009 1 176 . 1 1 30 30 ALA CA C 13 55.103 0.3 . 1 . . . . 88 A CA . 17009 1 177 . 1 1 30 30 ALA CB C 13 15.207 0.3 . 1 . . . . 88 A CB . 17009 1 178 . 1 1 30 30 ALA N N 15 119.276 0.06 . 1 . . . . 88 A N . 17009 1 179 . 1 1 31 31 SER H H 1 7.945 0.02 . 1 . . . . 89 S H . 17009 1 180 . 1 1 31 31 SER C C 13 176.531 0.3 . 1 . . . . 89 S C . 17009 1 181 . 1 1 31 31 SER CA C 13 62.827 0.3 . 1 . . . . 89 S CA . 17009 1 182 . 1 1 31 31 SER CB C 13 63.015 0.3 . 1 . . . . 89 S CB . 17009 1 183 . 1 1 31 31 SER N N 15 114.927 0.06 . 1 . . . . 89 S N . 17009 1 184 . 1 1 32 32 GLU H H 1 7.655 0.02 . 1 . . . . 90 E H . 17009 1 185 . 1 1 32 32 GLU C C 13 178.389 0.3 . 1 . . . . 90 E C . 17009 1 186 . 1 1 32 32 GLU CA C 13 59.145 0.3 . 1 . . . . 90 E CA . 17009 1 187 . 1 1 32 32 GLU CB C 13 29.396 0.3 . 1 . . . . 90 E CB . 17009 1 188 . 1 1 32 32 GLU CG C 13 36.291 0.3 . 1 . . . . 90 E CG . 17009 1 189 . 1 1 32 32 GLU N N 15 122.247 0.06 . 1 . . . . 90 E N . 17009 1 190 . 1 1 33 33 ILE H H 1 7.919 0.02 . 1 . . . . 91 I H . 17009 1 191 . 1 1 33 33 ILE C C 13 177.030 0.3 . 1 . . . . 91 I C . 17009 1 192 . 1 1 33 33 ILE CA C 13 64.588 0.3 . 1 . . . . 91 I CA . 17009 1 193 . 1 1 33 33 ILE CB C 13 39.519 0.3 . 1 . . . . 91 I CB . 17009 1 194 . 1 1 33 33 ILE CD1 C 13 15.048 0.3 . 1 . . . . 91 I CD1 . 17009 1 195 . 1 1 33 33 ILE CG1 C 13 28.838 0.3 . 1 . . . . 91 I CG1 . 17009 1 196 . 1 1 33 33 ILE CG2 C 13 15.885 0.3 . 1 . . . . 91 I CG2 . 17009 1 197 . 1 1 33 33 ILE N N 15 118.848 0.06 . 1 . . . . 91 I N . 17009 1 198 . 1 1 34 34 PHE H H 1 8.455 0.02 . 1 . . . . 92 F H . 17009 1 199 . 1 1 34 34 PHE C C 13 177.318 0.3 . 1 . . . . 92 F C . 17009 1 200 . 1 1 34 34 PHE CA C 13 59.538 0.3 . 1 . . . . 92 F CA . 17009 1 201 . 1 1 34 34 PHE CB C 13 39.201 0.3 . 1 . . . . 92 F CB . 17009 1 202 . 1 1 34 34 PHE N N 15 112.724 0.06 . 1 . . . . 92 F N . 17009 1 203 . 1 1 35 35 GLY H H 1 7.496 0.02 . 1 . . . . 93 G H . 17009 1 204 . 1 1 35 35 GLY C C 13 171.956 0.3 . 1 . . . . 93 G C . 17009 1 205 . 1 1 35 35 GLY CA C 13 44.422 0.3 . 1 . . . . 93 G CA . 17009 1 206 . 1 1 35 35 GLY N N 15 107.707 0.06 . 1 . . . . 93 G N . 17009 1 207 . 1 1 36 36 GLY H H 1 8.248 0.02 . 1 . . . . 94 G H . 17009 1 208 . 1 1 36 36 GLY C C 13 175.715 0.3 . 1 . . . . 94 G C . 17009 1 209 . 1 1 36 36 GLY CA C 13 44.512 0.3 . 1 . . . . 94 G CA . 17009 1 210 . 1 1 36 36 GLY N N 15 102.334 0.06 . 1 . . . . 94 G N . 17009 1 211 . 1 1 37 37 GLY H H 1 8.304 0.02 . 1 . . . . 95 G H . 17009 1 212 . 1 1 37 37 GLY C C 13 174.246 0.3 . 1 . . . . 95 G C . 17009 1 213 . 1 1 37 37 GLY CA C 13 43.726 0.3 . 1 . . . . 95 G CA . 17009 1 214 . 1 1 37 37 GLY N N 15 111.519 0.06 . 1 . . . . 95 G N . 17009 1 215 . 1 1 38 38 VAL H H 1 8.108 0.02 . 1 . . . . 96 V H . 17009 1 216 . 1 1 38 38 VAL CA C 13 64.725 0.3 . 1 . . . . 96 V CA . 17009 1 217 . 1 1 38 38 VAL CB C 13 31.582 0.3 . 1 . . . . 96 V CB . 17009 1 218 . 1 1 38 38 VAL N N 15 117.516 0.06 . 1 . . . . 96 V N . 17009 1 219 . 1 1 39 39 ASN C C 13 176.078 0.3 . 1 . . . . 97 N C . 17009 1 220 . 1 1 39 39 ASN CA C 13 53.269 0.3 . 1 . . . . 97 N CA . 17009 1 221 . 1 1 39 39 ASN CB C 13 38.005 0.3 . 1 . . . . 97 N CB . 17009 1 222 . 1 1 40 40 ALA H H 1 7.585 0.02 . 1 . . . . 98 A H . 17009 1 223 . 1 1 40 40 ALA CA C 13 56.099 0.3 . 1 . . . . 98 A CA . 17009 1 224 . 1 1 40 40 ALA CB C 13 18.396 0.3 . 1 . . . . 98 A CB . 17009 1 225 . 1 1 40 40 ALA N N 15 122.193 0.06 . 1 . . . . 98 A N . 17009 1 226 . 1 1 41 41 PHE H H 1 8.091 0.02 . 1 . . . . 99 F H . 17009 1 227 . 1 1 41 41 PHE C C 13 177.924 0.3 . 1 . . . . 99 F C . 17009 1 228 . 1 1 41 41 PHE CA C 13 62.385 0.3 . 1 . . . . 99 F CA . 17009 1 229 . 1 1 41 41 PHE CB C 13 37.022 0.3 . 1 . . . . 99 F CB . 17009 1 230 . 1 1 41 41 PHE N N 15 113.468 0.06 . 1 . . . . 99 F N . 17009 1 231 . 1 1 42 42 SER H H 1 7.649 0.02 . 1 . . . . 100 S H . 17009 1 232 . 1 1 42 42 SER C C 13 177.174 0.3 . 1 . . . . 100 S C . 17009 1 233 . 1 1 42 42 SER CA C 13 61.120 0.3 . 1 . . . . 100 S CA . 17009 1 234 . 1 1 42 42 SER CB C 13 61.942 0.3 . 1 . . . . 100 S CB . 17009 1 235 . 1 1 42 42 SER N N 15 114.100 0.06 . 1 . . . . 100 S N . 17009 1 236 . 1 1 43 43 ARG H H 1 7.160 0.02 . 1 . . . . 101 R H . 17009 1 237 . 1 1 43 43 ARG C C 13 180.279 0.3 . 1 . . . . 101 R C . 17009 1 238 . 1 1 43 43 ARG CA C 13 59.311 0.3 . 1 . . . . 101 R CA . 17009 1 239 . 1 1 43 43 ARG CB C 13 30.317 0.3 . 1 . . . . 101 R CB . 17009 1 240 . 1 1 43 43 ARG CD C 13 43.545 0.3 . 1 . . . . 101 R CD . 17009 1 241 . 1 1 43 43 ARG CG C 13 27.762 0.3 . 1 . . . . 101 R CG . 17009 1 242 . 1 1 43 43 ARG N N 15 118.645 0.06 . 1 . . . . 101 R N . 17009 1 243 . 1 1 44 44 TYR H H 1 8.606 0.02 . 1 . . . . 102 Y H . 17009 1 244 . 1 1 44 44 TYR C C 13 181.037 0.3 . 1 . . . . 102 Y C . 17009 1 245 . 1 1 44 44 TYR CA C 13 56.936 0.3 . 1 . . . . 102 Y CA . 17009 1 246 . 1 1 44 44 TYR CB C 13 37.447 0.3 . 1 . . . . 102 Y CB . 17009 1 247 . 1 1 44 44 TYR N N 15 119.042 0.06 . 1 . . . . 102 Y N . 17009 1 248 . 1 1 45 45 GLU H H 1 8.415 0.02 . 1 . . . . 103 E H . 17009 1 249 . 1 1 45 45 GLU C C 13 176.907 0.3 . 1 . . . . 103 E C . 17009 1 250 . 1 1 45 45 GLU CA C 13 59.349 0.3 . 1 . . . . 103 E CA . 17009 1 251 . 1 1 45 45 GLU CB C 13 28.609 0.3 . 1 . . . . 103 E CB . 17009 1 252 . 1 1 45 45 GLU CG C 13 38.682 0.3 . 1 . . . . 103 E CG . 17009 1 253 . 1 1 45 45 GLU N N 15 117.026 0.06 . 1 . . . . 103 E N . 17009 1 254 . 1 1 46 46 LYS H H 1 7.153 0.02 . 1 . . . . 104 K H . 17009 1 255 . 1 1 46 46 LYS C C 13 176.989 0.3 . 1 . . . . 104 K C . 17009 1 256 . 1 1 46 46 LYS CA C 13 56.123 0.3 . 1 . . . . 104 K CA . 17009 1 257 . 1 1 46 46 LYS CB C 13 33.669 0.3 . 1 . . . . 104 K CB . 17009 1 258 . 1 1 46 46 LYS CD C 13 28.997 0.3 . 1 . . . . 104 K CD . 17009 1 259 . 1 1 46 46 LYS CE C 13 41.990 0.3 . 1 . . . . 104 K CE . 17009 1 260 . 1 1 46 46 LYS CG C 13 25.331 0.3 . 1 . . . . 104 K CG . 17009 1 261 . 1 1 46 46 LYS N N 15 116.805 0.06 . 1 . . . . 104 K N . 17009 1 262 . 1 1 47 47 GLY H H 1 7.566 0.02 . 1 . . . . 105 G H . 17009 1 263 . 1 1 47 47 GLY C C 13 174.329 0.3 . 1 . . . . 105 G C . 17009 1 264 . 1 1 47 47 GLY CA C 13 45.491 0.3 . 1 . . . . 105 G CA . 17009 1 265 . 1 1 47 47 GLY N N 15 105.423 0.06 . 1 . . . . 105 G N . 17009 1 266 . 1 1 48 48 ASN H H 1 7.996 0.02 . 1 . . . . 106 N H . 17009 1 267 . 1 1 48 48 ASN C C 13 173.866 0.3 . 1 . . . . 106 N C . 17009 1 268 . 1 1 48 48 ASN CA C 13 53.720 0.3 . 1 . . . . 106 N CA . 17009 1 269 . 1 1 48 48 ASN CB C 13 39.615 0.3 . 1 . . . . 106 N CB . 17009 1 270 . 1 1 48 48 ASN N N 15 115.784 0.06 . 1 . . . . 106 N N . 17009 1 271 . 1 1 49 49 ALA H H 1 7.233 0.02 . 1 . . . . 107 A H . 17009 1 272 . 1 1 49 49 ALA C C 13 175.459 0.3 . 1 . . . . 107 A C . 17009 1 273 . 1 1 49 49 ALA CA C 13 51.316 0.3 . 1 . . . . 107 A CA . 17009 1 274 . 1 1 49 49 ALA CB C 13 22.221 0.3 . 1 . . . . 107 A CB . 17009 1 275 . 1 1 49 49 ALA N N 15 118.116 0.06 . 1 . . . . 107 A N . 17009 1 276 . 1 1 50 50 GLN H H 1 8.806 0.02 . 1 . . . . 108 Q H . 17009 1 277 . 1 1 50 50 GLN CA C 13 52.012 0.3 . 1 . . . . 108 Q CA . 17009 1 278 . 1 1 50 50 GLN CB C 13 29.811 0.3 . 1 . . . . 108 Q CB . 17009 1 279 . 1 1 50 50 GLN N N 15 120.781 0.06 . 1 . . . . 108 Q N . 17009 1 280 . 1 1 51 51 PRO C C 13 179.784 0.3 . 1 . . . . 109 P C . 17009 1 281 . 1 1 51 51 PRO CA C 13 66.243 0.3 . 1 . . . . 109 P CA . 17009 1 282 . 1 1 51 51 PRO CB C 13 32.088 0.3 . 1 . . . . 109 P CB . 17009 1 283 . 1 1 51 51 PRO CD C 13 50.200 0.3 . 1 . . . . 109 P CD . 17009 1 284 . 1 1 51 51 PRO CG C 13 27.802 0.3 . 1 . . . . 109 P CG . 17009 1 285 . 1 1 52 52 HIS H H 1 11.815 0.02 . 1 . . . . 110 H H . 17009 1 286 . 1 1 52 52 HIS CA C 13 63.523 0.3 . 1 . . . . 110 H CA . 17009 1 287 . 1 1 52 52 HIS CB C 13 31.936 0.3 . 1 . . . . 110 H CB . 17009 1 288 . 1 1 52 52 HIS N N 15 116.325 0.06 . 1 . . . . 110 H N . 17009 1 289 . 1 1 54 54 SER C C 13 176.622 0.3 . 1 . . . . 112 S C . 17009 1 290 . 1 1 54 54 SER CA C 13 63.733 0.3 . 1 . . . . 112 S CA . 17009 1 291 . 1 1 54 54 SER CB C 13 63.273 0.3 . 1 . . . . 112 S CB . 17009 1 292 . 1 1 55 55 THR H H 1 7.885 0.02 . 1 . . . . 113 T H . 17009 1 293 . 1 1 55 55 THR C C 13 175.463 0.3 . 1 . . . . 113 T C . 17009 1 294 . 1 1 55 55 THR CA C 13 67.003 0.3 . 1 . . . . 113 T CA . 17009 1 295 . 1 1 55 55 THR CB C 13 67.617 0.3 . 1 . . . . 113 T CB . 17009 1 296 . 1 1 55 55 THR CG2 C 13 22.381 0.3 . 1 . . . . 113 T CG2 . 17009 1 297 . 1 1 55 55 THR N N 15 120.424 0.06 . 1 . . . . 113 T N . 17009 1 298 . 1 1 56 56 ILE H H 1 7.472 0.02 . 1 . . . . 114 I H . 17009 1 299 . 1 1 56 56 ILE C C 13 177.380 0.3 . 1 . . . . 114 I C . 17009 1 300 . 1 1 56 56 ILE CA C 13 65.835 0.3 . 1 . . . . 114 I CA . 17009 1 301 . 1 1 56 56 ILE CB C 13 37.208 0.3 . 1 . . . . 114 I CB . 17009 1 302 . 1 1 56 56 ILE CD1 C 13 12.896 0.3 . 1 . . . . 114 I CD1 . 17009 1 303 . 1 1 56 56 ILE CG1 C 13 28.679 0.3 . 1 . . . . 114 I CG1 . 17009 1 304 . 1 1 56 56 ILE CG2 C 13 17.121 0.3 . 1 . . . . 114 I CG2 . 17009 1 305 . 1 1 56 56 ILE N N 15 119.618 0.06 . 1 . . . . 114 I N . 17009 1 306 . 1 1 57 57 LYS H H 1 7.957 0.02 . 1 . . . . 115 K H . 17009 1 307 . 1 1 57 57 LYS C C 13 178.000 0.3 . 1 . . . . 115 K C . 17009 1 308 . 1 1 57 57 LYS CA C 13 60.297 0.3 . 1 . . . . 115 K CA . 17009 1 309 . 1 1 57 57 LYS CB C 13 32.847 0.3 . 1 . . . . 115 K CB . 17009 1 310 . 1 1 57 57 LYS CD C 13 28.798 0.3 . 1 . . . . 115 K CD . 17009 1 311 . 1 1 57 57 LYS CE C 13 42.468 0.3 . 1 . . . . 115 K CE . 17009 1 312 . 1 1 57 57 LYS CG C 13 27.045 0.3 . 1 . . . . 115 K CG . 17009 1 313 . 1 1 57 57 LYS N N 15 116.556 0.06 . 1 . . . . 115 K N . 17009 1 314 . 1 1 58 58 LEU H H 1 8.156 0.02 . 1 . . . . 116 L H . 17009 1 315 . 1 1 58 58 LEU C C 13 178.479 0.3 . 1 . . . . 116 L C . 17009 1 316 . 1 1 58 58 LEU CA C 13 57.932 0.3 . 1 . . . . 116 L CA . 17009 1 317 . 1 1 58 58 LEU CB C 13 42.309 0.3 . 1 . . . . 116 L CB . 17009 1 318 . 1 1 58 58 LEU CD1 C 13 23.258 0.3 . 2 . . . . 116 L CD1 . 17009 1 319 . 1 1 58 58 LEU CD2 C 13 26.606 0.3 . 2 . . . . 116 L CD2 . 17009 1 320 . 1 1 58 58 LEU CG C 13 26.845 0.3 . 1 . . . . 116 L CG . 17009 1 321 . 1 1 58 58 LEU N N 15 119.140 0.06 . 1 . . . . 116 L N . 17009 1 322 . 1 1 59 59 LEU H H 1 8.441 0.02 . 1 . . . . 117 L H . 17009 1 323 . 1 1 59 59 LEU C C 13 178.613 0.3 . 1 . . . . 117 L C . 17009 1 324 . 1 1 59 59 LEU CA C 13 58.490 0.3 . 1 . . . . 117 L CA . 17009 1 325 . 1 1 59 59 LEU CB C 13 41.632 0.3 . 1 . . . . 117 L CB . 17009 1 326 . 1 1 59 59 LEU CD1 C 13 26.247 0.3 . 2 . . . . 117 L CD1 . 17009 1 327 . 1 1 59 59 LEU CD2 C 13 21.903 0.3 . 2 . . . . 117 L CD2 . 17009 1 328 . 1 1 59 59 LEU CG C 13 26.487 0.3 . 1 . . . . 117 L CG . 17009 1 329 . 1 1 59 59 LEU N N 15 118.939 0.06 . 1 . . . . 117 L N . 17009 1 330 . 1 1 60 60 ARG H H 1 8.147 0.02 . 1 . . . . 118 R H . 17009 1 331 . 1 1 60 60 ARG C C 13 180.363 0.3 . 1 . . . . 118 R C . 17009 1 332 . 1 1 60 60 ARG CA C 13 60.550 0.3 . 1 . . . . 118 R CA . 17009 1 333 . 1 1 60 60 ARG CB C 13 30.001 0.3 . 1 . . . . 118 R CB . 17009 1 334 . 1 1 60 60 ARG CD C 13 43.943 0.3 . 1 . . . . 118 R CD . 17009 1 335 . 1 1 60 60 ARG CG C 13 28.400 0.3 . 1 . . . . 118 R CG . 17009 1 336 . 1 1 60 60 ARG N N 15 117.478 0.06 . 1 . . . . 118 R N . 17009 1 337 . 1 1 61 61 VAL H H 1 7.986 0.02 . 1 . . . . 119 V H . 17009 1 338 . 1 1 61 61 VAL C C 13 177.893 0.3 . 1 . . . . 119 V C . 17009 1 339 . 1 1 61 61 VAL CA C 13 66.541 0.3 . 1 . . . . 119 V CA . 17009 1 340 . 1 1 61 61 VAL CB C 13 31.987 0.3 . 1 . . . . 119 V CB . 17009 1 341 . 1 1 61 61 VAL CG1 C 13 23.139 0.3 . 2 . . . . 119 V CG1 . 17009 1 342 . 1 1 61 61 VAL CG2 C 13 22.342 0.3 . 2 . . . . 119 V CG2 . 17009 1 343 . 1 1 61 61 VAL N N 15 120.420 0.06 . 1 . . . . 119 V N . 17009 1 344 . 1 1 62 62 LEU H H 1 8.399 0.02 . 1 . . . . 120 L H . 17009 1 345 . 1 1 62 62 LEU C C 13 176.661 0.3 . 1 . . . . 120 L C . 17009 1 346 . 1 1 62 62 LEU CA C 13 56.566 0.3 . 1 . . . . 120 L CA . 17009 1 347 . 1 1 62 62 LEU CB C 13 41.576 0.3 . 1 . . . . 120 L CB . 17009 1 348 . 1 1 62 62 LEU CD1 C 13 23.418 0.3 . 2 . . . . 120 L CD1 . 17009 1 349 . 1 1 62 62 LEU CD2 C 13 15.247 0.3 . 2 . . . . 120 L CD2 . 17009 1 350 . 1 1 62 62 LEU CG C 13 27.363 0.3 . 1 . . . . 120 L CG . 17009 1 351 . 1 1 62 62 LEU N N 15 120.527 0.06 . 1 . . . . 120 L N . 17009 1 352 . 1 1 63 63 ASP H H 1 7.929 0.02 . 1 . . . . 121 D H . 17009 1 353 . 1 1 63 63 ASP C C 13 177.616 0.3 . 1 . . . . 121 D C . 17009 1 354 . 1 1 63 63 ASP CA C 13 56.882 0.3 . 1 . . . . 121 D CA . 17009 1 355 . 1 1 63 63 ASP CB C 13 42.524 0.3 . 1 . . . . 121 D CB . 17009 1 356 . 1 1 63 63 ASP N N 15 114.946 0.06 . 1 . . . . 121 D N . 17009 1 357 . 1 1 64 64 LYS H H 1 6.605 0.02 . 1 . . . . 122 K H . 17009 1 358 . 1 1 64 64 LYS C C 13 176.671 0.3 . 1 . . . . 122 K C . 17009 1 359 . 1 1 64 64 LYS CA C 13 56.685 0.3 . 1 . . . . 122 K CA . 17009 1 360 . 1 1 64 64 LYS CB C 13 33.922 0.3 . 1 . . . . 122 K CB . 17009 1 361 . 1 1 64 64 LYS CD C 13 28.360 0.3 . 1 . . . . 122 K CD . 17009 1 362 . 1 1 64 64 LYS CE C 13 42.070 0.3 . 1 . . . . 122 K CE . 17009 1 363 . 1 1 64 64 LYS CG C 13 25.410 0.3 . 1 . . . . 122 K CG . 17009 1 364 . 1 1 64 64 LYS N N 15 113.081 0.06 . 1 . . . . 122 K N . 17009 1 365 . 1 1 65 65 HIS H H 1 8.083 0.02 . 1 . . . . 123 H H . 17009 1 366 . 1 1 65 65 HIS CA C 13 52.075 0.3 . 1 . . . . 123 H CA . 17009 1 367 . 1 1 65 65 HIS CB C 13 27.850 0.3 . 1 . . . . 123 H CB . 17009 1 368 . 1 1 65 65 HIS N N 15 116.396 0.06 . 1 . . . . 123 H N . 17009 1 369 . 1 1 66 66 PRO C C 13 179.065 0.3 . 1 . . . . 124 P C . 17009 1 370 . 1 1 66 66 PRO CA C 13 65.610 0.3 . 1 . . . . 124 P CA . 17009 1 371 . 1 1 66 66 PRO CB C 13 31.392 0.3 . 1 . . . . 124 P CB . 17009 1 372 . 1 1 66 66 PRO CD C 13 49.682 0.3 . 1 . . . . 124 P CD . 17009 1 373 . 1 1 66 66 PRO CG C 13 27.403 0.3 . 1 . . . . 124 P CG . 17009 1 374 . 1 1 67 67 GLU H H 1 10.056 0.02 . 1 . . . . 125 E H . 17009 1 375 . 1 1 67 67 GLU C C 13 178.143 0.3 . 1 . . . . 125 E C . 17009 1 376 . 1 1 67 67 GLU CA C 13 58.147 0.3 . 1 . . . . 125 E CA . 17009 1 377 . 1 1 67 67 GLU CB C 13 26.902 0.3 . 1 . . . . 125 E CB . 17009 1 378 . 1 1 67 67 GLU CG C 13 34.976 0.3 . 1 . . . . 125 E CG . 17009 1 379 . 1 1 67 67 GLU N N 15 121.524 0.06 . 1 . . . . 125 E N . 17009 1 380 . 1 1 68 68 LEU H H 1 7.887 0.02 . 1 . . . . 126 L H . 17009 1 381 . 1 1 68 68 LEU C C 13 178.078 0.3 . 1 . . . . 126 L C . 17009 1 382 . 1 1 68 68 LEU CA C 13 55.940 0.3 . 1 . . . . 126 L CA . 17009 1 383 . 1 1 68 68 LEU CB C 13 40.795 0.3 . 1 . . . . 126 L CB . 17009 1 384 . 1 1 68 68 LEU CD1 C 13 26.487 0.3 . 2 . . . . 126 L CD1 . 17009 1 385 . 1 1 68 68 LEU CD2 C 13 21.823 0.3 . 2 . . . . 126 L CD2 . 17009 1 386 . 1 1 68 68 LEU CG C 13 28.240 0.3 . 1 . . . . 126 L CG . 17009 1 387 . 1 1 68 68 LEU N N 15 120.922 0.06 . 1 . . . . 126 L N . 17009 1 388 . 1 1 69 69 LEU H H 1 7.573 0.02 . 1 . . . . 127 L H . 17009 1 389 . 1 1 69 69 LEU C C 13 177.729 0.3 . 1 . . . . 127 L C . 17009 1 390 . 1 1 69 69 LEU CA C 13 57.853 0.3 . 1 . . . . 127 L CA . 17009 1 391 . 1 1 69 69 LEU CB C 13 41.552 0.3 . 1 . . . . 127 L CB . 17009 1 392 . 1 1 69 69 LEU CD1 C 13 22.860 0.3 . 2 . . . . 127 L CD1 . 17009 1 393 . 1 1 69 69 LEU CD2 C 13 26.726 0.3 . 2 . . . . 127 L CD2 . 17009 1 394 . 1 1 69 69 LEU CG C 13 26.965 0.3 . 1 . . . . 127 L CG . 17009 1 395 . 1 1 69 69 LEU N N 15 120.671 0.06 . 1 . . . . 127 L N . 17009 1 396 . 1 1 70 70 ASN H H 1 7.543 0.02 . 1 . . . . 128 N H . 17009 1 397 . 1 1 70 70 ASN C C 13 176.733 0.3 . 1 . . . . 128 N C . 17009 1 398 . 1 1 70 70 ASN CA C 13 55.491 0.3 . 1 . . . . 128 N CA . 17009 1 399 . 1 1 70 70 ASN CB C 13 37.970 0.3 . 1 . . . . 128 N CB . 17009 1 400 . 1 1 70 70 ASN N N 15 112.176 0.06 . 1 . . . . 128 N N . 17009 1 401 . 1 1 71 71 GLU H H 1 7.635 0.02 . 1 . . . . 129 E H . 17009 1 402 . 1 1 71 71 GLU C C 13 177.863 0.3 . 1 . . . . 129 E C . 17009 1 403 . 1 1 71 71 GLU CA C 13 57.767 0.3 . 1 . . . . 129 E CA . 17009 1 404 . 1 1 71 71 GLU CB C 13 30.191 0.3 . 1 . . . . 129 E CB . 17009 1 405 . 1 1 71 71 GLU CG C 13 36.490 0.3 . 1 . . . . 129 E CG . 17009 1 406 . 1 1 71 71 GLU N N 15 115.982 0.06 . 1 . . . . 129 E N . 17009 1 407 . 1 1 72 72 ILE H H 1 7.149 0.02 . 1 . . . . 130 I H . 17009 1 408 . 1 1 72 72 ILE C C 13 174.062 0.3 . 1 . . . . 130 I C . 17009 1 409 . 1 1 72 72 ILE CA C 13 60.740 0.3 . 1 . . . . 130 I CA . 17009 1 410 . 1 1 72 72 ILE CB C 13 39.488 0.3 . 1 . . . . 130 I CB . 17009 1 411 . 1 1 72 72 ILE CD1 C 13 15.486 0.3 . 1 . . . . 130 I CD1 . 17009 1 412 . 1 1 72 72 ILE CG1 C 13 26.128 0.3 . 1 . . . . 130 I CG1 . 17009 1 413 . 1 1 72 72 ILE CG2 C 13 18.595 0.3 . 1 . . . . 130 I CG2 . 17009 1 414 . 1 1 72 72 ILE N N 15 108.895 0.06 . 1 . . . . 130 I N . 17009 1 415 . 1 1 73 73 ARG H H 1 7.044 0.02 . 1 . . . . 131 R H . 17009 1 416 . 1 1 73 73 ARG CA C 13 58.400 0.3 . 1 . . . . 131 R CA . 17009 1 417 . 1 1 73 73 ARG CB C 13 31.013 0.3 . 1 . . . . 131 R CB . 17009 1 418 . 1 1 73 73 ARG N N 15 126.079 0.06 . 1 . . . . 131 R N . 17009 1 stop_ save_