data_27656 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27656 _Entry.Title ; Backbone assignments and relaxation rates for apo L57M AdcR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-18 _Entry.Accession_date 2018-10-18 _Entry.Last_release_date 2018-10-18 _Entry.Original_release_date 2018-10-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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.ORCID _Entry_author.Entry_ID 1 Daiana Capdevila . A. . . 27656 2 Katherine Edmonds . A. . . 27656 3 Hongwei Wu . . . . 27656 4 David Giedroc . P. . . 27656 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27656 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27656 heteronucl_NOEs 1 27656 heteronucl_T1_relaxation 1 27656 heteronucl_T2_relaxation 1 27656 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 137 27656 '1H chemical shifts' 137 27656 'T1 relaxation values' 137 27656 'T2 relaxation values' 137 27656 'heteronuclear NOE values' 137 27656 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 . . 2019-01-17 2018-10-18 update BMRB 'update entry citation' 27656 1 . . 2018-11-01 2018-10-18 original author 'original release' 27656 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18413 'Backbone and methyl side chain assignments of apo AdcR at pH 6.0' 27656 BMRB 18414 'Backbone and methyl side chain assignments of Zn(II) AdcR at pH 6.0' 27656 BMRB 27447 'Backbone and side-chain methyl relaxation rates, methyl order parameters, stereospecific resonance assignments for Zn(II) AdcR' 27656 BMRB 27448 'Backbone and side-chain methyl relaxation rates, methyl order parameters, and stereospecific resonance assignments WT apo AdcR' 27656 BMRB 27655 'Backbone assignments and relaxation rates for Zn L57M AdcR' 27656 PDB 3TGN 'Crystal Structure of the zinc-dependent MarR Family Transcriptional Regulator AdcR in the Zn(II)-bound State' 27656 PDB 5JLS 'Crystal Structure of Adhesin competence repressor (AdcR) from Streptococcus pyogenes (C-terminally His tagged)' 27656 PDB 5JLU 'Crystal Structure of Adhesin competence repressor (AdcR) from Streptococcus pyogenes' 27656 PDB 5YHX 'Structure of Lactococcus lactis ZitR, wild type' 27656 PDB 5YHY 'Structure of Lactococcus lactis ZitR, C30S mutant' 27656 PDB 5YHZ 'Structure of Lactococcus lactis ZitR, E41A mutant' 27656 PDB 5YI0 'Structure of Lactococcus lactis ZitR, C30AH42A mutant' 27656 PDB 5YI1 'Structure of Lactococcus lactis ZitR, C30AH42A mutant in apo form' 27656 PDB 5YI2 'Structure of Lactococcus lactis ZitR, wild type in complex with DNA' 27656 PDB 5YI3 'Structure of Lactococcus lactis ZitR, C30S mutant in complex with DNA' 27656 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27656 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30328810 _Citation.Full_citation . _Citation.Title ; Tuning site-specific dynamics to drive allosteric activation in a pneumococcal zinc uptake regulator ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev eLife _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e37268 _Citation.Page_last e37268 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Daiana Capdevila . A. . . 27656 1 2 Fidel Huerta . . . . 27656 1 3 Katherine Edmonds . A. . . 27656 1 4 My Le . T. . . 27656 1 5 Hongwei Wu . . . . 27656 1 6 David Giedroc . P. . . 27656 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27656 _Assembly.ID 1 _Assembly.Name 'apo AdcR homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 AdcR_chain1 1 $AdcR_chain A . yes native no no . . . 27656 1 2 AdcR_chain2 1 $AdcR_chain B . no native no no . . . 27656 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 3TGN . . X-ray . 'structure of the Zn-bound repressor that is examined in this study' . 27656 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AdcR_chain _Entity.Sf_category entity _Entity.Sf_framecode AdcR_chain _Entity.Entry_ID 27656 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AdcR_chain _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 ; MRQLAKDINAFLNEVILQAE NQHEILIGHCTSEVALTNTQ EHILMLLSEESLTNSEMARR LNVSQAAVTKAIKSLVKEGM LETSKDSKDARVIFYQLTDL ARPIAEEHHHHHEHTLLTYE QVATQFTPNEQKVIQRFLTA LVGEIK ; _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 146 _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 . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'zinc sensing transcriptional regulator' 27656 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 . 27656 1 2 . ARG . 27656 1 3 . GLN . 27656 1 4 . LEU . 27656 1 5 . ALA . 27656 1 6 . LYS . 27656 1 7 . ASP . 27656 1 8 . ILE . 27656 1 9 . ASN . 27656 1 10 . ALA . 27656 1 11 . PHE . 27656 1 12 . LEU . 27656 1 13 . ASN . 27656 1 14 . GLU . 27656 1 15 . VAL . 27656 1 16 . ILE . 27656 1 17 . LEU . 27656 1 18 . GLN . 27656 1 19 . ALA . 27656 1 20 . GLU . 27656 1 21 . ASN . 27656 1 22 . GLN . 27656 1 23 . HIS . 27656 1 24 . GLU . 27656 1 25 . ILE . 27656 1 26 . LEU . 27656 1 27 . ILE . 27656 1 28 . GLY . 27656 1 29 . HIS . 27656 1 30 . CYS . 27656 1 31 . THR . 27656 1 32 . SER . 27656 1 33 . GLU . 27656 1 34 . VAL . 27656 1 35 . ALA . 27656 1 36 . LEU . 27656 1 37 . THR . 27656 1 38 . ASN . 27656 1 39 . THR . 27656 1 40 . GLN . 27656 1 41 . GLU . 27656 1 42 . HIS . 27656 1 43 . ILE . 27656 1 44 . LEU . 27656 1 45 . MET . 27656 1 46 . LEU . 27656 1 47 . LEU . 27656 1 48 . SER . 27656 1 49 . GLU . 27656 1 50 . GLU . 27656 1 51 . SER . 27656 1 52 . LEU . 27656 1 53 . THR . 27656 1 54 . ASN . 27656 1 55 . SER . 27656 1 56 . GLU . 27656 1 57 . MET . 27656 1 58 . ALA . 27656 1 59 . ARG . 27656 1 60 . ARG . 27656 1 61 . LEU . 27656 1 62 . ASN . 27656 1 63 . VAL . 27656 1 64 . SER . 27656 1 65 . GLN . 27656 1 66 . ALA . 27656 1 67 . ALA . 27656 1 68 . VAL . 27656 1 69 . THR . 27656 1 70 . LYS . 27656 1 71 . ALA . 27656 1 72 . ILE . 27656 1 73 . LYS . 27656 1 74 . SER . 27656 1 75 . LEU . 27656 1 76 . VAL . 27656 1 77 . LYS . 27656 1 78 . GLU . 27656 1 79 . GLY . 27656 1 80 . MET . 27656 1 81 . LEU . 27656 1 82 . GLU . 27656 1 83 . THR . 27656 1 84 . SER . 27656 1 85 . LYS . 27656 1 86 . ASP . 27656 1 87 . SER . 27656 1 88 . LYS . 27656 1 89 . ASP . 27656 1 90 . ALA . 27656 1 91 . ARG . 27656 1 92 . VAL . 27656 1 93 . ILE . 27656 1 94 . PHE . 27656 1 95 . TYR . 27656 1 96 . GLN . 27656 1 97 . LEU . 27656 1 98 . THR . 27656 1 99 . ASP . 27656 1 100 . LEU . 27656 1 101 . ALA . 27656 1 102 . ARG . 27656 1 103 . PRO . 27656 1 104 . ILE . 27656 1 105 . ALA . 27656 1 106 . GLU . 27656 1 107 . GLU . 27656 1 108 . HIS . 27656 1 109 . HIS . 27656 1 110 . HIS . 27656 1 111 . HIS . 27656 1 112 . HIS . 27656 1 113 . GLU . 27656 1 114 . HIS . 27656 1 115 . THR . 27656 1 116 . LEU . 27656 1 117 . LEU . 27656 1 118 . THR . 27656 1 119 . TYR . 27656 1 120 . GLU . 27656 1 121 . GLN . 27656 1 122 . VAL . 27656 1 123 . ALA . 27656 1 124 . THR . 27656 1 125 . GLN . 27656 1 126 . PHE . 27656 1 127 . THR . 27656 1 128 . PRO . 27656 1 129 . ASN . 27656 1 130 . GLU . 27656 1 131 . GLN . 27656 1 132 . LYS . 27656 1 133 . VAL . 27656 1 134 . ILE . 27656 1 135 . GLN . 27656 1 136 . ARG . 27656 1 137 . PHE . 27656 1 138 . LEU . 27656 1 139 . THR . 27656 1 140 . ALA . 27656 1 141 . LEU . 27656 1 142 . VAL . 27656 1 143 . GLY . 27656 1 144 . GLU . 27656 1 145 . ILE . 27656 1 146 . LYS . 27656 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 27656 1 . ARG 2 2 27656 1 . GLN 3 3 27656 1 . LEU 4 4 27656 1 . ALA 5 5 27656 1 . LYS 6 6 27656 1 . ASP 7 7 27656 1 . ILE 8 8 27656 1 . ASN 9 9 27656 1 . ALA 10 10 27656 1 . PHE 11 11 27656 1 . LEU 12 12 27656 1 . ASN 13 13 27656 1 . GLU 14 14 27656 1 . VAL 15 15 27656 1 . ILE 16 16 27656 1 . LEU 17 17 27656 1 . GLN 18 18 27656 1 . ALA 19 19 27656 1 . GLU 20 20 27656 1 . ASN 21 21 27656 1 . GLN 22 22 27656 1 . HIS 23 23 27656 1 . GLU 24 24 27656 1 . ILE 25 25 27656 1 . LEU 26 26 27656 1 . ILE 27 27 27656 1 . GLY 28 28 27656 1 . HIS 29 29 27656 1 . CYS 30 30 27656 1 . THR 31 31 27656 1 . SER 32 32 27656 1 . GLU 33 33 27656 1 . VAL 34 34 27656 1 . ALA 35 35 27656 1 . LEU 36 36 27656 1 . THR 37 37 27656 1 . ASN 38 38 27656 1 . THR 39 39 27656 1 . GLN 40 40 27656 1 . GLU 41 41 27656 1 . HIS 42 42 27656 1 . ILE 43 43 27656 1 . LEU 44 44 27656 1 . MET 45 45 27656 1 . LEU 46 46 27656 1 . LEU 47 47 27656 1 . SER 48 48 27656 1 . GLU 49 49 27656 1 . GLU 50 50 27656 1 . SER 51 51 27656 1 . LEU 52 52 27656 1 . THR 53 53 27656 1 . ASN 54 54 27656 1 . SER 55 55 27656 1 . GLU 56 56 27656 1 . MET 57 57 27656 1 . ALA 58 58 27656 1 . ARG 59 59 27656 1 . ARG 60 60 27656 1 . LEU 61 61 27656 1 . ASN 62 62 27656 1 . VAL 63 63 27656 1 . SER 64 64 27656 1 . GLN 65 65 27656 1 . ALA 66 66 27656 1 . ALA 67 67 27656 1 . VAL 68 68 27656 1 . THR 69 69 27656 1 . LYS 70 70 27656 1 . ALA 71 71 27656 1 . ILE 72 72 27656 1 . LYS 73 73 27656 1 . SER 74 74 27656 1 . LEU 75 75 27656 1 . VAL 76 76 27656 1 . LYS 77 77 27656 1 . GLU 78 78 27656 1 . GLY 79 79 27656 1 . MET 80 80 27656 1 . LEU 81 81 27656 1 . GLU 82 82 27656 1 . THR 83 83 27656 1 . SER 84 84 27656 1 . LYS 85 85 27656 1 . ASP 86 86 27656 1 . SER 87 87 27656 1 . LYS 88 88 27656 1 . ASP 89 89 27656 1 . ALA 90 90 27656 1 . ARG 91 91 27656 1 . VAL 92 92 27656 1 . ILE 93 93 27656 1 . PHE 94 94 27656 1 . TYR 95 95 27656 1 . GLN 96 96 27656 1 . LEU 97 97 27656 1 . THR 98 98 27656 1 . ASP 99 99 27656 1 . LEU 100 100 27656 1 . ALA 101 101 27656 1 . ARG 102 102 27656 1 . PRO 103 103 27656 1 . ILE 104 104 27656 1 . ALA 105 105 27656 1 . GLU 106 106 27656 1 . GLU 107 107 27656 1 . HIS 108 108 27656 1 . HIS 109 109 27656 1 . HIS 110 110 27656 1 . HIS 111 111 27656 1 . HIS 112 112 27656 1 . GLU 113 113 27656 1 . HIS 114 114 27656 1 . THR 115 115 27656 1 . LEU 116 116 27656 1 . LEU 117 117 27656 1 . THR 118 118 27656 1 . TYR 119 119 27656 1 . GLU 120 120 27656 1 . GLN 121 121 27656 1 . VAL 122 122 27656 1 . ALA 123 123 27656 1 . THR 124 124 27656 1 . GLN 125 125 27656 1 . PHE 126 126 27656 1 . THR 127 127 27656 1 . PRO 128 128 27656 1 . ASN 129 129 27656 1 . GLU 130 130 27656 1 . GLN 131 131 27656 1 . LYS 132 132 27656 1 . VAL 133 133 27656 1 . ILE 134 134 27656 1 . GLN 135 135 27656 1 . ARG 136 136 27656 1 . PHE 137 137 27656 1 . LEU 138 138 27656 1 . THR 139 139 27656 1 . ALA 140 140 27656 1 . LEU 141 141 27656 1 . VAL 142 142 27656 1 . GLY 143 143 27656 1 . GLU 144 144 27656 1 . ILE 145 145 27656 1 . LYS 146 146 27656 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 27656 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AdcR_chain . 1313 organism . 'Streptococcus pneumoniae' 'Streptococcus pneumoniae' . . Bacteria . Streptococcus pneumoniae D39 . . . . . . . . . . . . 27656 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 27656 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AdcR_chain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET3a . . . 27656 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DCN _Sample.Sf_category sample _Sample.Sf_framecode DCN _Sample.Entry_ID 27656 _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 AdcR_chain '[U-13C; U-15N; U-2H]' . . 1 $AdcR_chain . . 0.45 0.3 0.6 mM . . . . 27656 1 2 MES 'natural abundance' . . . . . . 25 . . mM . . . . 27656 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27656 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 27656 1 5 DSS 'natural abundance' . . . . . . 0.4 . . mM . . . . 27656 1 6 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 27656 1 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 27656 _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 pH 5.5 . pH 27656 1 pressure 1 . atm 27656 1 temperature 273 . K 27656 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27656 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27656 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27656 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27656 _Software.ID 2 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27656 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27656 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27656 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27656 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27656 3 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27656 _Software.ID 4 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller, Wuethrich' . . 27656 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27656 4 stop_ save_ save_Origin _Software.Sf_category software _Software.Sf_framecode Origin _Software.Entry_ID 27656 _Software.ID 5 _Software.Type . _Software.Name Origin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID OriginLab . . 27656 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27656 5 stop_ save_ save_hmsIST _Software.Sf_category software _Software.Sf_framecode hmsIST _Software.Entry_ID 27656 _Software.ID 6 _Software.Type . _Software.Name hmsIST _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Hyberts, Wagner' . . 27656 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27656 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_v800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode v800 _NMR_spectrometer.Entry_ID 27656 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_b600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode b600 _NMR_spectrometer.Entry_ID 27656 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance Neo' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27656 _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 v800 Varian INOVA . 800 . . . 27656 1 2 b600 Bruker 'Avance Neo' . 600 . . . 27656 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 27656 _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 $DCN isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27656 1 2 '3D HNCACB' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 2 $b600 . . . . . . . . . . . . . . . . 27656 1 3 '2D heteronuclear NOE' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27656 1 4 'pseudo 3D TROSY T1' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27656 1 5 'pseudo 3D Trosy Constant Relaxation Time CPMG experiment for NH' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27656 1 6 'pseudo 3D TROSY T2' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 1 $v800 . . . . . . . . . . . . . . . . 27656 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $DCN isotropic . . 1 $sample_conditions_1 . . . 2 $b600 . . . . . . . . . . . . . . . . 27656 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 27656 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27656 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27656 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27656 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 27656 _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 'Methyl sidechain assignment HMCMCGCBCA following Tugarinov & Kay (J Am Chem Soc Vol 125, p.13874, 2003).' _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' . . . 27656 1 2 '3D HNCACB' . . . 27656 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $CARA . . 27656 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 GLN H H 1 8.75 0.02 . 1 . . . . . 3 GLN H . 27656 1 2 . 1 1 3 3 GLN N N 15 124.17 0.02 . 1 . . . . . 3 GLN N . 27656 1 3 . 1 1 4 4 LEU H H 1 8.70 0.02 . 1 . . . . . 4 LEU H . 27656 1 4 . 1 1 4 4 LEU N N 15 119.61 0.02 . 1 . . . . . 4 LEU N . 27656 1 5 . 1 1 5 5 ALA H H 1 7.84 0.02 . 1 . . . . . 5 ALA H . 27656 1 6 . 1 1 5 5 ALA N N 15 119.29 0.02 . 1 . . . . . 5 ALA N . 27656 1 7 . 1 1 6 6 LYS H H 1 7.13 0.02 . 1 . . . . . 6 LYS H . 27656 1 8 . 1 1 6 6 LYS N N 15 116.56 0.02 . 1 . . . . . 6 LYS N . 27656 1 9 . 1 1 7 7 ASP H H 1 8.25 0.02 . 1 . . . . . 7 ASP H . 27656 1 10 . 1 1 7 7 ASP N N 15 123.00 0.02 . 1 . . . . . 7 ASP N . 27656 1 11 . 1 1 8 8 ILE H H 1 8.64 0.02 . 1 . . . . . 8 ILE H . 27656 1 12 . 1 1 8 8 ILE N N 15 122.22 0.02 . 1 . . . . . 8 ILE N . 27656 1 13 . 1 1 9 9 ASN H H 1 7.49 0.02 . 1 . . . . . 9 ASN H . 27656 1 14 . 1 1 9 9 ASN N N 15 117.17 0.02 . 1 . . . . . 9 ASN N . 27656 1 15 . 1 1 10 10 ALA H H 1 8.17 0.02 . 1 . . . . . 10 ALA H . 27656 1 16 . 1 1 10 10 ALA N N 15 120.62 0.02 . 1 . . . . . 10 ALA N . 27656 1 17 . 1 1 11 11 PHE H H 1 8.15 0.02 . 1 . . . . . 11 PHE H . 27656 1 18 . 1 1 11 11 PHE N N 15 120.11 0.02 . 1 . . . . . 11 PHE N . 27656 1 19 . 1 1 12 12 LEU H H 1 8.44 0.02 . 1 . . . . . 12 LEU H . 27656 1 20 . 1 1 12 12 LEU N N 15 119.20 0.02 . 1 . . . . . 12 LEU N . 27656 1 21 . 1 1 13 13 ASN H H 1 7.94 0.02 . 1 . . . . . 13 ASN H . 27656 1 22 . 1 1 13 13 ASN N N 15 115.54 0.02 . 1 . . . . . 13 ASN N . 27656 1 23 . 1 1 14 14 GLU H H 1 7.68 0.02 . 1 . . . . . 14 GLU H . 27656 1 24 . 1 1 14 14 GLU N N 15 120.01 0.02 . 1 . . . . . 14 GLU N . 27656 1 25 . 1 1 15 15 VAL H H 1 7.89 0.02 . 1 . . . . . 15 VAL H . 27656 1 26 . 1 1 15 15 VAL N N 15 118.43 0.02 . 1 . . . . . 15 VAL N . 27656 1 27 . 1 1 16 16 ILE H H 1 7.80 0.02 . 1 . . . . . 16 ILE H . 27656 1 28 . 1 1 16 16 ILE N N 15 119.70 0.02 . 1 . . . . . 16 ILE N . 27656 1 29 . 1 1 17 17 LEU H H 1 8.23 0.02 . 1 . . . . . 17 LEU H . 27656 1 30 . 1 1 17 17 LEU N N 15 120.77 0.02 . 1 . . . . . 17 LEU N . 27656 1 31 . 1 1 18 18 GLN H H 1 8.32 0.02 . 1 . . . . . 18 GLN H . 27656 1 32 . 1 1 18 18 GLN N N 15 118.28 0.02 . 1 . . . . . 18 GLN N . 27656 1 33 . 1 1 19 19 ALA H H 1 7.74 0.02 . 1 . . . . . 19 ALA H . 27656 1 34 . 1 1 19 19 ALA N N 15 122.25 0.02 . 1 . . . . . 19 ALA N . 27656 1 35 . 1 1 20 20 GLU H H 1 7.91 0.02 . 1 . . . . . 20 GLU H . 27656 1 36 . 1 1 20 20 GLU N N 15 117.48 0.02 . 1 . . . . . 20 GLU N . 27656 1 37 . 1 1 22 22 GLN H H 1 7.87 0.02 . 1 . . . . . 22 GLN H . 27656 1 38 . 1 1 22 22 GLN N N 15 119.23 0.02 . 1 . . . . . 22 GLN N . 27656 1 39 . 1 1 23 23 HIS H H 1 8.04 0.02 . 1 . . . . . 23 HIS H . 27656 1 40 . 1 1 23 23 HIS N N 15 118.40 0.02 . 1 . . . . . 23 HIS N . 27656 1 41 . 1 1 24 24 GLU H H 1 8.15 0.02 . 1 . . . . . 24 GLU H . 27656 1 42 . 1 1 24 24 GLU N N 15 121.15 0.02 . 1 . . . . . 24 GLU N . 27656 1 43 . 1 1 25 25 ILE H H 1 8.07 0.02 . 1 . . . . . 25 ILE H . 27656 1 44 . 1 1 25 25 ILE N N 15 121.13 0.02 . 1 . . . . . 25 ILE N . 27656 1 45 . 1 1 26 26 LEU H H 1 8.07 0.02 . 1 . . . . . 26 LEU H . 27656 1 46 . 1 1 26 26 LEU N N 15 124.99 0.02 . 1 . . . . . 26 LEU N . 27656 1 47 . 1 1 27 27 ILE H H 1 7.99 0.02 . 1 . . . . . 27 ILE H . 27656 1 48 . 1 1 27 27 ILE N N 15 120.82 0.02 . 1 . . . . . 27 ILE N . 27656 1 49 . 1 1 28 28 GLY H H 1 8.23 0.02 . 1 . . . . . 28 GLY H . 27656 1 50 . 1 1 28 28 GLY N N 15 112.09 0.02 . 1 . . . . . 28 GLY N . 27656 1 51 . 1 1 29 29 HIS H H 1 8.27 0.02 . 1 . . . . . 29 HIS H . 27656 1 52 . 1 1 29 29 HIS N N 15 118.78 0.02 . 1 . . . . . 29 HIS N . 27656 1 53 . 1 1 30 30 CYS H H 1 8.27 0.02 . 1 . . . . . 30 CYS H . 27656 1 54 . 1 1 30 30 CYS N N 15 119.80 0.02 . 1 . . . . . 30 CYS N . 27656 1 55 . 1 1 31 31 THR H H 1 8.27 0.02 . 1 . . . . . 31 THR H . 27656 1 56 . 1 1 31 31 THR N N 15 116.01 0.02 . 1 . . . . . 31 THR N . 27656 1 57 . 1 1 32 32 SER H H 1 8.03 0.02 . 1 . . . . . 32 SER H . 27656 1 58 . 1 1 32 32 SER N N 15 117.27 0.02 . 1 . . . . . 32 SER N . 27656 1 59 . 1 1 33 33 GLU H H 1 8.21 0.02 . 1 . . . . . 33 GLU H . 27656 1 60 . 1 1 33 33 GLU N N 15 122.74 0.02 . 1 . . . . . 33 GLU N . 27656 1 61 . 1 1 34 34 VAL H H 1 8.02 0.02 . 1 . . . . . 34 VAL H . 27656 1 62 . 1 1 34 34 VAL N N 15 121.73 0.02 . 1 . . . . . 34 VAL N . 27656 1 63 . 1 1 35 35 ALA H H 1 8.22 0.02 . 1 . . . . . 35 ALA H . 27656 1 64 . 1 1 35 35 ALA N N 15 129.25 0.02 . 1 . . . . . 35 ALA N . 27656 1 65 . 1 1 36 36 LEU H H 1 8.22 0.02 . 1 . . . . . 36 LEU H . 27656 1 66 . 1 1 36 36 LEU N N 15 123.26 0.02 . 1 . . . . . 36 LEU N . 27656 1 67 . 1 1 41 41 GLU H H 1 8.46 0.02 . 1 . . . . . 41 GLU H . 27656 1 68 . 1 1 41 41 GLU N N 15 119.50 0.02 . 1 . . . . . 41 GLU N . 27656 1 69 . 1 1 42 42 HIS H H 1 8.15 0.02 . 1 . . . . . 42 HIS H . 27656 1 70 . 1 1 42 42 HIS N N 15 116.63 0.02 . 1 . . . . . 42 HIS N . 27656 1 71 . 1 1 43 43 ILE H H 1 8.03 0.02 . 1 . . . . . 43 ILE H . 27656 1 72 . 1 1 43 43 ILE N N 15 122.54 0.02 . 1 . . . . . 43 ILE N . 27656 1 73 . 1 1 44 44 LEU H H 1 7.90 0.02 . 1 . . . . . 44 LEU H . 27656 1 74 . 1 1 44 44 LEU N N 15 118.45 0.02 . 1 . . . . . 44 LEU N . 27656 1 75 . 1 1 45 45 MET H H 1 7.68 0.02 . 1 . . . . . 45 MET H . 27656 1 76 . 1 1 45 45 MET N N 15 114.33 0.02 . 1 . . . . . 45 MET N . 27656 1 77 . 1 1 46 46 LEU H H 1 8.18 0.02 . 1 . . . . . 46 LEU H . 27656 1 78 . 1 1 46 46 LEU N N 15 122.24 0.02 . 1 . . . . . 46 LEU N . 27656 1 79 . 1 1 47 47 LEU H H 1 7.99 0.02 . 1 . . . . . 47 LEU H . 27656 1 80 . 1 1 47 47 LEU N N 15 117.17 0.02 . 1 . . . . . 47 LEU N . 27656 1 81 . 1 1 48 48 SER H H 1 7.65 0.02 . 1 . . . . . 48 SER H . 27656 1 82 . 1 1 48 48 SER N N 15 114.93 0.02 . 1 . . . . . 48 SER N . 27656 1 83 . 1 1 49 49 GLU H H 1 7.42 0.02 . 1 . . . . . 49 GLU H . 27656 1 84 . 1 1 49 49 GLU N N 15 118.89 0.02 . 1 . . . . . 49 GLU N . 27656 1 85 . 1 1 50 50 GLU H H 1 7.63 0.02 . 1 . . . . . 50 GLU H . 27656 1 86 . 1 1 50 50 GLU N N 15 117.68 0.02 . 1 . . . . . 50 GLU N . 27656 1 87 . 1 1 51 51 SER H H 1 8.11 0.02 . 1 . . . . . 51 SER H . 27656 1 88 . 1 1 51 51 SER N N 15 115.14 0.02 . 1 . . . . . 51 SER N . 27656 1 89 . 1 1 52 52 LEU H H 1 6.97 0.02 . 1 . . . . . 52 LEU H . 27656 1 90 . 1 1 52 52 LEU N N 15 122.35 0.02 . 1 . . . . . 52 LEU N . 27656 1 91 . 1 1 53 53 THR H H 1 8.08 0.02 . 1 . . . . . 53 THR H . 27656 1 92 . 1 1 53 53 THR N N 15 110.97 0.02 . 1 . . . . . 53 THR N . 27656 1 93 . 1 1 54 54 ASN H H 1 9.43 0.02 . 1 . . . . . 54 ASN H . 27656 1 94 . 1 1 54 54 ASN N N 15 120.32 0.02 . 1 . . . . . 54 ASN N . 27656 1 95 . 1 1 55 55 SER H H 1 8.29 0.02 . 1 . . . . . 55 SER H . 27656 1 96 . 1 1 55 55 SER N N 15 114.12 0.02 . 1 . . . . . 55 SER N . 27656 1 97 . 1 1 56 56 GLU H H 1 7.72 0.02 . 1 . . . . . 56 GLU H . 27656 1 98 . 1 1 56 56 GLU N N 15 123.65 0.02 . 1 . . . . . 56 GLU N . 27656 1 99 . 1 1 57 57 MET H H 1 8.12 0.02 . 1 . . . . . 57 MET H . 27656 1 100 . 1 1 57 57 MET N N 15 118.79 0.02 . 1 . . . . . 57 MET N . 27656 1 101 . 1 1 58 58 ALA H H 1 7.95 0.02 . 1 . . . . . 58 ALA H . 27656 1 102 . 1 1 58 58 ALA N N 15 120.16 0.02 . 1 . . . . . 58 ALA N . 27656 1 103 . 1 1 59 59 ARG H H 1 7.55 0.02 . 1 . . . . . 59 ARG H . 27656 1 104 . 1 1 59 59 ARG N N 15 117.06 0.02 . 1 . . . . . 59 ARG N . 27656 1 105 . 1 1 60 60 ARG H H 1 8.14 0.02 . 1 . . . . . 60 ARG H . 27656 1 106 . 1 1 60 60 ARG N N 15 117.87 0.02 . 1 . . . . . 60 ARG N . 27656 1 107 . 1 1 61 61 LEU H H 1 7.78 0.02 . 1 . . . . . 61 LEU H . 27656 1 108 . 1 1 61 61 LEU N N 15 116.25 0.02 . 1 . . . . . 61 LEU N . 27656 1 109 . 1 1 62 62 ASN H H 1 7.81 0.02 . 1 . . . . . 62 ASN H . 27656 1 110 . 1 1 62 62 ASN N N 15 117.06 0.02 . 1 . . . . . 62 ASN N . 27656 1 111 . 1 1 63 63 VAL H H 1 7.52 0.02 . 1 . . . . . 63 VAL H . 27656 1 112 . 1 1 63 63 VAL N N 15 110.07 0.02 . 1 . . . . . 63 VAL N . 27656 1 113 . 1 1 64 64 SER H H 1 8.15 0.02 . 1 . . . . . 64 SER H . 27656 1 114 . 1 1 64 64 SER N N 15 115.64 0.02 . 1 . . . . . 64 SER N . 27656 1 115 . 1 1 65 65 GLN H H 1 8.81 0.02 . 1 . . . . . 65 GLN H . 27656 1 116 . 1 1 65 65 GLN N N 15 121.33 0.02 . 1 . . . . . 65 GLN N . 27656 1 117 . 1 1 66 66 ALA H H 1 8.36 0.02 . 1 . . . . . 66 ALA H . 27656 1 118 . 1 1 66 66 ALA N N 15 122.55 0.02 . 1 . . . . . 66 ALA N . 27656 1 119 . 1 1 67 67 ALA H H 1 7.80 0.02 . 1 . . . . . 67 ALA H . 27656 1 120 . 1 1 67 67 ALA N N 15 122.73 0.02 . 1 . . . . . 67 ALA N . 27656 1 121 . 1 1 68 68 VAL H H 1 7.65 0.02 . 1 . . . . . 68 VAL H . 27656 1 122 . 1 1 68 68 VAL N N 15 119.50 0.02 . 1 . . . . . 68 VAL N . 27656 1 123 . 1 1 69 69 THR H H 1 8.61 0.02 . 1 . . . . . 69 THR H . 27656 1 124 . 1 1 69 69 THR N N 15 118.18 0.02 . 1 . . . . . 69 THR N . 27656 1 125 . 1 1 70 70 LYS H H 1 7.64 0.02 . 1 . . . . . 70 LYS H . 27656 1 126 . 1 1 70 70 LYS N N 15 121.43 0.02 . 1 . . . . . 70 LYS N . 27656 1 127 . 1 1 71 71 ALA H H 1 7.43 0.02 . 1 . . . . . 71 ALA H . 27656 1 128 . 1 1 71 71 ALA N N 15 122.17 0.02 . 1 . . . . . 71 ALA N . 27656 1 129 . 1 1 72 72 ILE H H 1 8.60 0.02 . 1 . . . . . 72 ILE H . 27656 1 130 . 1 1 72 72 ILE N N 15 118.69 0.02 . 1 . . . . . 72 ILE N . 27656 1 131 . 1 1 73 73 LYS H H 1 8.05 0.02 . 1 . . . . . 73 LYS H . 27656 1 132 . 1 1 73 73 LYS N N 15 119.60 0.02 . 1 . . . . . 73 LYS N . 27656 1 133 . 1 1 74 74 SER H H 1 7.30 0.02 . 1 . . . . . 74 SER H . 27656 1 134 . 1 1 74 74 SER N N 15 113.35 0.02 . 1 . . . . . 74 SER N . 27656 1 135 . 1 1 75 75 LEU H H 1 7.66 0.02 . 1 . . . . . 75 LEU H . 27656 1 136 . 1 1 75 75 LEU N N 15 121.26 0.02 . 1 . . . . . 75 LEU N . 27656 1 137 . 1 1 76 76 VAL H H 1 8.87 0.02 . 1 . . . . . 76 VAL H . 27656 1 138 . 1 1 76 76 VAL N N 15 122.10 0.02 . 1 . . . . . 76 VAL N . 27656 1 139 . 1 1 77 77 LYS H H 1 7.70 0.02 . 1 . . . . . 77 LYS H . 27656 1 140 . 1 1 77 77 LYS N N 15 123.56 0.02 . 1 . . . . . 77 LYS N . 27656 1 141 . 1 1 78 78 GLU H H 1 7.64 0.02 . 1 . . . . . 78 GLU H . 27656 1 142 . 1 1 78 78 GLU N N 15 114.52 0.02 . 1 . . . . . 78 GLU N . 27656 1 143 . 1 1 79 79 GLY H H 1 7.86 0.02 . 1 . . . . . 79 GLY H . 27656 1 144 . 1 1 79 79 GLY N N 15 106.60 0.02 . 1 . . . . . 79 GLY N . 27656 1 145 . 1 1 80 80 MET H H 1 8.29 0.02 . 1 . . . . . 80 MET H . 27656 1 146 . 1 1 80 80 MET N N 15 116.67 0.02 . 1 . . . . . 80 MET N . 27656 1 147 . 1 1 81 81 LEU H H 1 6.66 0.02 . 1 . . . . . 81 LEU H . 27656 1 148 . 1 1 81 81 LEU N N 15 115.54 0.02 . 1 . . . . . 81 LEU N . 27656 1 149 . 1 1 82 82 GLU H H 1 8.91 0.02 . 1 . . . . . 82 GLU H . 27656 1 150 . 1 1 82 82 GLU N N 15 118.00 0.02 . 1 . . . . . 82 GLU N . 27656 1 151 . 1 1 83 83 THR H H 1 8.21 0.02 . 1 . . . . . 83 THR H . 27656 1 152 . 1 1 83 83 THR N N 15 112.49 0.02 . 1 . . . . . 83 THR N . 27656 1 153 . 1 1 84 84 SER H H 1 8.44 0.02 . 1 . . . . . 84 SER H . 27656 1 154 . 1 1 84 84 SER N N 15 117.29 0.02 . 1 . . . . . 84 SER N . 27656 1 155 . 1 1 85 85 LYS H H 1 8.41 0.02 . 1 . . . . . 85 LYS H . 27656 1 156 . 1 1 85 85 LYS N N 15 123.97 0.02 . 1 . . . . . 85 LYS N . 27656 1 157 . 1 1 86 86 ASP H H 1 8.24 0.02 . 1 . . . . . 86 ASP H . 27656 1 158 . 1 1 86 86 ASP N N 15 121.55 0.02 . 1 . . . . . 86 ASP N . 27656 1 159 . 1 1 87 87 SER H H 1 7.95 0.02 . 1 . . . . . 87 SER H . 27656 1 160 . 1 1 87 87 SER N N 15 117.27 0.02 . 1 . . . . . 87 SER N . 27656 1 161 . 1 1 88 88 LYS H H 1 8.24 0.02 . 1 . . . . . 88 LYS H . 27656 1 162 . 1 1 88 88 LYS N N 15 122.86 0.02 . 1 . . . . . 88 LYS N . 27656 1 163 . 1 1 89 89 ASP H H 1 8.01 0.02 . 1 . . . . . 89 ASP H . 27656 1 164 . 1 1 89 89 ASP N N 15 119.80 0.02 . 1 . . . . . 89 ASP N . 27656 1 165 . 1 1 90 90 ALA H H 1 8.17 0.02 . 1 . . . . . 90 ALA H . 27656 1 166 . 1 1 90 90 ALA N N 15 125.57 0.02 . 1 . . . . . 90 ALA N . 27656 1 167 . 1 1 91 91 ARG H H 1 8.23 0.02 . 1 . . . . . 91 ARG H . 27656 1 168 . 1 1 91 91 ARG N N 15 116.35 0.02 . 1 . . . . . 91 ARG N . 27656 1 169 . 1 1 92 92 VAL H H 1 7.62 0.02 . 1 . . . . . 92 VAL H . 27656 1 170 . 1 1 92 92 VAL N N 15 120.01 0.02 . 1 . . . . . 92 VAL N . 27656 1 171 . 1 1 93 93 ILE H H 1 7.62 0.02 . 1 . . . . . 93 ILE H . 27656 1 172 . 1 1 93 93 ILE N N 15 125.70 0.02 . 1 . . . . . 93 ILE N . 27656 1 173 . 1 1 94 94 PHE H H 1 8.35 0.02 . 1 . . . . . 94 PHE H . 27656 1 174 . 1 1 94 94 PHE N N 15 125.39 0.02 . 1 . . . . . 94 PHE N . 27656 1 175 . 1 1 95 95 TYR H H 1 8.32 0.02 . 1 . . . . . 95 TYR H . 27656 1 176 . 1 1 95 95 TYR N N 15 119.03 0.02 . 1 . . . . . 95 TYR N . 27656 1 177 . 1 1 96 96 GLN H H 1 8.73 0.02 . 1 . . . . . 96 GLN H . 27656 1 178 . 1 1 96 96 GLN N N 15 115.94 0.02 . 1 . . . . . 96 GLN N . 27656 1 179 . 1 1 97 97 LEU H H 1 8.44 0.02 . 1 . . . . . 97 LEU H . 27656 1 180 . 1 1 97 97 LEU N N 15 120.21 0.02 . 1 . . . . . 97 LEU N . 27656 1 181 . 1 1 98 98 THR H H 1 7.28 0.02 . 1 . . . . . 98 THR H . 27656 1 182 . 1 1 98 98 THR N N 15 110.87 0.02 . 1 . . . . . 98 THR N . 27656 1 183 . 1 1 99 99 ASP H H 1 8.66 0.02 . 1 . . . . . 99 ASP H . 27656 1 184 . 1 1 99 99 ASP N N 15 119.73 0.02 . 1 . . . . . 99 ASP N . 27656 1 185 . 1 1 100 100 LEU H H 1 7.72 0.02 . 1 . . . . . 100 LEU H . 27656 1 186 . 1 1 100 100 LEU N N 15 119.41 0.02 . 1 . . . . . 100 LEU N . 27656 1 187 . 1 1 101 101 ALA H H 1 7.08 0.02 . 1 . . . . . 101 ALA H . 27656 1 188 . 1 1 101 101 ALA N N 15 117.37 0.02 . 1 . . . . . 101 ALA N . 27656 1 189 . 1 1 102 102 ARG H H 1 7.68 0.02 . 1 . . . . . 102 ARG H . 27656 1 190 . 1 1 102 102 ARG N N 15 119.19 0.02 . 1 . . . . . 102 ARG N . 27656 1 191 . 1 1 104 104 ILE H H 1 6.68 0.02 . 1 . . . . . 104 ILE H . 27656 1 192 . 1 1 104 104 ILE N N 15 118.99 0.02 . 1 . . . . . 104 ILE N . 27656 1 193 . 1 1 105 105 ALA H H 1 8.32 0.02 . 1 . . . . . 105 ALA H . 27656 1 194 . 1 1 105 105 ALA N N 15 123.11 0.02 . 1 . . . . . 105 ALA N . 27656 1 195 . 1 1 106 106 GLU H H 1 8.10 0.02 . 1 . . . . . 106 GLU H . 27656 1 196 . 1 1 106 106 GLU N N 15 117.89 0.02 . 1 . . . . . 106 GLU N . 27656 1 197 . 1 1 107 107 GLU H H 1 7.85 0.02 . 1 . . . . . 107 GLU H . 27656 1 198 . 1 1 107 107 GLU N N 15 120.83 0.02 . 1 . . . . . 107 GLU N . 27656 1 199 . 1 1 108 108 HIS H H 1 8.35 0.02 . 1 . . . . . 108 HIS H . 27656 1 200 . 1 1 108 108 HIS N N 15 118.56 0.02 . 1 . . . . . 108 HIS N . 27656 1 201 . 1 1 109 109 HIS H H 1 8.69 0.02 . 1 . . . . . 109 HIS H . 27656 1 202 . 1 1 109 109 HIS N N 15 121.27 0.02 . 1 . . . . . 109 HIS N . 27656 1 203 . 1 1 110 110 HIS H H 1 8.34 0.02 . 1 . . . . . 110 HIS H . 27656 1 204 . 1 1 110 110 HIS N N 15 118.68 0.02 . 1 . . . . . 110 HIS N . 27656 1 205 . 1 1 111 111 HIS H H 1 8.34 0.02 . 1 . . . . . 111 HIS H . 27656 1 206 . 1 1 111 111 HIS N N 15 119.91 0.02 . 1 . . . . . 111 HIS N . 27656 1 207 . 1 1 112 112 HIS H H 1 8.39 0.02 . 1 . . . . . 112 HIS H . 27656 1 208 . 1 1 112 112 HIS N N 15 120.05 0.02 . 1 . . . . . 112 HIS N . 27656 1 209 . 1 1 113 113 GLU H H 1 8.09 0.02 . 1 . . . . . 113 GLU H . 27656 1 210 . 1 1 113 113 GLU N N 15 119.91 0.02 . 1 . . . . . 113 GLU N . 27656 1 211 . 1 1 114 114 HIS H H 1 7.69 0.02 . 1 . . . . . 114 HIS H . 27656 1 212 . 1 1 114 114 HIS N N 15 118.08 0.02 . 1 . . . . . 114 HIS N . 27656 1 213 . 1 1 115 115 THR H H 1 8.09 0.02 . 1 . . . . . 115 THR H . 27656 1 214 . 1 1 115 115 THR N N 15 117.88 0.02 . 1 . . . . . 115 THR N . 27656 1 215 . 1 1 116 116 LEU H H 1 7.58 0.02 . 1 . . . . . 116 LEU H . 27656 1 216 . 1 1 116 116 LEU N N 15 121.23 0.02 . 1 . . . . . 116 LEU N . 27656 1 217 . 1 1 117 117 LEU H H 1 7.18 0.02 . 1 . . . . . 117 LEU H . 27656 1 218 . 1 1 117 117 LEU N N 15 118.38 0.02 . 1 . . . . . 117 LEU N . 27656 1 219 . 1 1 118 118 THR H H 1 7.55 0.02 . 1 . . . . . 118 THR H . 27656 1 220 . 1 1 118 118 THR N N 15 117.37 0.02 . 1 . . . . . 118 THR N . 27656 1 221 . 1 1 119 119 TYR H H 1 7.60 0.02 . 1 . . . . . 119 TYR H . 27656 1 222 . 1 1 119 119 TYR N N 15 122.10 0.02 . 1 . . . . . 119 TYR N . 27656 1 223 . 1 1 120 120 GLU H H 1 8.22 0.02 . 1 . . . . . 120 GLU H . 27656 1 224 . 1 1 120 120 GLU N N 15 121.53 0.02 . 1 . . . . . 120 GLU N . 27656 1 225 . 1 1 121 121 GLN H H 1 7.84 0.02 . 1 . . . . . 121 GLN H . 27656 1 226 . 1 1 121 121 GLN N N 15 119.71 0.02 . 1 . . . . . 121 GLN N . 27656 1 227 . 1 1 122 122 VAL H H 1 7.89 0.02 . 1 . . . . . 122 VAL H . 27656 1 228 . 1 1 122 122 VAL N N 15 120.37 0.02 . 1 . . . . . 122 VAL N . 27656 1 229 . 1 1 123 123 ALA H H 1 8.26 0.02 . 1 . . . . . 123 ALA H . 27656 1 230 . 1 1 123 123 ALA N N 15 120.31 0.02 . 1 . . . . . 123 ALA N . 27656 1 231 . 1 1 124 124 THR H H 1 7.77 0.02 . 1 . . . . . 124 THR H . 27656 1 232 . 1 1 124 124 THR N N 15 105.89 0.02 . 1 . . . . . 124 THR N . 27656 1 233 . 1 1 125 125 GLN H H 1 7.52 0.02 . 1 . . . . . 125 GLN H . 27656 1 234 . 1 1 125 125 GLN N N 15 119.29 0.02 . 1 . . . . . 125 GLN N . 27656 1 235 . 1 1 126 126 PHE H H 1 7.63 0.02 . 1 . . . . . 126 PHE H . 27656 1 236 . 1 1 126 126 PHE N N 15 119.10 0.02 . 1 . . . . . 126 PHE N . 27656 1 237 . 1 1 127 127 THR H H 1 9.43 0.02 . 1 . . . . . 127 THR H . 27656 1 238 . 1 1 127 127 THR N N 15 117.29 0.02 . 1 . . . . . 127 THR N . 27656 1 239 . 1 1 129 129 ASN H H 1 8.49 0.02 . 1 . . . . . 129 ASN H . 27656 1 240 . 1 1 129 129 ASN N N 15 115.44 0.02 . 1 . . . . . 129 ASN N . 27656 1 241 . 1 1 130 130 GLU H H 1 7.75 0.02 . 1 . . . . . 130 GLU H . 27656 1 242 . 1 1 130 130 GLU N N 15 122.15 0.02 . 1 . . . . . 130 GLU N . 27656 1 243 . 1 1 131 131 GLN H H 1 9.01 0.02 . 1 . . . . . 131 GLN H . 27656 1 244 . 1 1 131 131 GLN N N 15 118.08 0.02 . 1 . . . . . 131 GLN N . 27656 1 245 . 1 1 132 132 LYS H H 1 7.32 0.02 . 1 . . . . . 132 LYS H . 27656 1 246 . 1 1 132 132 LYS N N 15 117.88 0.02 . 1 . . . . . 132 LYS N . 27656 1 247 . 1 1 133 133 VAL H H 1 7.15 0.02 . 1 . . . . . 133 VAL H . 27656 1 248 . 1 1 133 133 VAL N N 15 121.33 0.02 . 1 . . . . . 133 VAL N . 27656 1 249 . 1 1 134 134 ILE H H 1 7.57 0.02 . 1 . . . . . 134 ILE H . 27656 1 250 . 1 1 134 134 ILE N N 15 119.41 0.02 . 1 . . . . . 134 ILE N . 27656 1 251 . 1 1 135 135 GLN H H 1 8.34 0.02 . 1 . . . . . 135 GLN H . 27656 1 252 . 1 1 135 135 GLN N N 15 118.92 0.02 . 1 . . . . . 135 GLN N . 27656 1 253 . 1 1 136 136 ARG H H 1 7.78 0.02 . 1 . . . . . 136 ARG H . 27656 1 254 . 1 1 136 136 ARG N N 15 120.52 0.02 . 1 . . . . . 136 ARG N . 27656 1 255 . 1 1 137 137 PHE H H 1 8.21 0.02 . 1 . . . . . 137 PHE H . 27656 1 256 . 1 1 137 137 PHE N N 15 122.30 0.02 . 1 . . . . . 137 PHE N . 27656 1 257 . 1 1 138 138 LEU H H 1 8.35 0.02 . 1 . . . . . 138 LEU H . 27656 1 258 . 1 1 138 138 LEU N N 15 119.19 0.02 . 1 . . . . . 138 LEU N . 27656 1 259 . 1 1 139 139 THR H H 1 7.69 0.02 . 1 . . . . . 139 THR H . 27656 1 260 . 1 1 139 139 THR N N 15 113.71 0.02 . 1 . . . . . 139 THR N . 27656 1 261 . 1 1 140 140 ALA H H 1 7.94 0.02 . 1 . . . . . 140 ALA H . 27656 1 262 . 1 1 140 140 ALA N N 15 124.89 0.02 . 1 . . . . . 140 ALA N . 27656 1 263 . 1 1 141 141 LEU H H 1 8.07 0.02 . 1 . . . . . 141 LEU H . 27656 1 264 . 1 1 141 141 LEU N N 15 117.63 0.02 . 1 . . . . . 141 LEU N . 27656 1 265 . 1 1 142 142 VAL H H 1 7.98 0.02 . 1 . . . . . 142 VAL H . 27656 1 266 . 1 1 142 142 VAL N N 15 116.34 0.02 . 1 . . . . . 142 VAL N . 27656 1 267 . 1 1 143 143 GLY H H 1 7.57 0.02 . 1 . . . . . 143 GLY H . 27656 1 268 . 1 1 143 143 GLY N N 15 107.47 0.02 . 1 . . . . . 143 GLY N . 27656 1 269 . 1 1 144 144 GLU H H 1 7.65 0.02 . 1 . . . . . 144 GLU H . 27656 1 270 . 1 1 144 144 GLU N N 15 117.58 0.02 . 1 . . . . . 144 GLU N . 27656 1 271 . 1 1 145 145 ILE H H 1 7.54 0.02 . 1 . . . . . 145 ILE H . 27656 1 272 . 1 1 145 145 ILE N N 15 119.45 0.02 . 1 . . . . . 145 ILE N . 27656 1 273 . 1 1 146 146 LYS H H 1 7.50 0.02 . 1 . . . . . 146 LYS H . 27656 1 274 . 1 1 146 146 LYS N N 15 128.63 0.02 . 1 . . . . . 146 LYS N . 27656 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 27656 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details ; Residues 5, 7, 15, 19, 22, 44, 56, 70, 75, 77, 86, 88, 95, 106, 115, 120, 125, 130, 135, and 145 should be excluded or used with caution due to resonance overlap. ; _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 3 '2D heteronuclear NOE' . . . 27656 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $SPARKY . . 27656 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 GLN N N 15 . 1 1 3 3 GLN H H 1 0.441 0.020 . . . . . . . . . . 27656 1 2 . 1 1 4 4 LEU N N 15 . 1 1 4 4 LEU H H 1 0.560 0.024 . . . . . . . . . . 27656 1 3 . 1 1 5 5 ALA N N 15 . 1 1 5 5 ALA H H 1 0.737 0.030 . . . . . . . . . . 27656 1 4 . 1 1 6 6 LYS N N 15 . 1 1 6 6 LYS H H 1 0.638 0.031 . . . . . . . . . . 27656 1 5 . 1 1 7 7 ASP N N 15 . 1 1 7 7 ASP H H 1 0.784 0.030 . . . . . . . . . . 27656 1 6 . 1 1 8 8 ILE N N 15 . 1 1 8 8 ILE H H 1 0.804 0.022 . . . . . . . . . . 27656 1 7 . 1 1 9 9 ASN N N 15 . 1 1 9 9 ASN H H 1 0.751 0.027 . . . . . . . . . . 27656 1 8 . 1 1 10 10 ALA N N 15 . 1 1 10 10 ALA H H 1 0.717 0.025 . . . . . . . . . . 27656 1 9 . 1 1 11 11 PHE N N 15 . 1 1 11 11 PHE H H 1 0.825 0.020 . . . . . . . . . . 27656 1 10 . 1 1 12 12 LEU N N 15 . 1 1 12 12 LEU H H 1 0.780 0.021 . . . . . . . . . . 27656 1 11 . 1 1 13 13 ASN N N 15 . 1 1 13 13 ASN H H 1 0.688 0.022 . . . . . . . . . . 27656 1 12 . 1 1 14 14 GLU N N 15 . 1 1 14 14 GLU H H 1 0.848 0.020 . . . . . . . . . . 27656 1 13 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.846 0.012 . . . . . . . . . . 27656 1 14 . 1 1 16 16 ILE N N 15 . 1 1 16 16 ILE H H 1 0.804 0.027 . . . . . . . . . . 27656 1 15 . 1 1 17 17 LEU N N 15 . 1 1 17 17 LEU H H 1 0.831 0.030 . . . . . . . . . . 27656 1 16 . 1 1 18 18 GLN N N 15 . 1 1 18 18 GLN H H 1 0.748 0.032 . . . . . . . . . . 27656 1 17 . 1 1 19 19 ALA N N 15 . 1 1 19 19 ALA H H 1 0.706 0.030 . . . . . . . . . . 27656 1 18 . 1 1 20 20 GLU N N 15 . 1 1 20 20 GLU H H 1 0.750 0.037 . . . . . . . . . . 27656 1 19 . 1 1 22 22 GLN N N 15 . 1 1 22 22 GLN H H 1 0.749 0.030 . . . . . . . . . . 27656 1 20 . 1 1 23 23 HIS N N 15 . 1 1 23 23 HIS H H 1 0.473 0.118 . . . . . . . . . . 27656 1 21 . 1 1 24 24 GLU N N 15 . 1 1 24 24 GLU H H 1 0.450 0.024 . . . . . . . . . . 27656 1 22 . 1 1 25 25 ILE N N 15 . 1 1 25 25 ILE H H 1 0.457 0.038 . . . . . . . . . . 27656 1 23 . 1 1 26 26 LEU N N 15 . 1 1 26 26 LEU H H 1 0.487 0.035 . . . . . . . . . . 27656 1 24 . 1 1 27 27 ILE N N 15 . 1 1 27 27 ILE H H 1 0.460 0.025 . . . . . . . . . . 27656 1 25 . 1 1 28 28 GLY N N 15 . 1 1 28 28 GLY H H 1 0.426 0.027 . . . . . . . . . . 27656 1 26 . 1 1 29 29 HIS N N 15 . 1 1 29 29 HIS H H 1 0.418 0.016 . . . . . . . . . . 27656 1 27 . 1 1 30 30 CYS N N 15 . 1 1 30 30 CYS H H 1 0.306 0.024 . . . . . . . . . . 27656 1 28 . 1 1 31 31 THR N N 15 . 1 1 31 31 THR H H 1 0.331 0.034 . . . . . . . . . . 27656 1 29 . 1 1 32 32 SER N N 15 . 1 1 32 32 SER H H 1 0.370 0.017 . . . . . . . . . . 27656 1 30 . 1 1 33 33 GLU N N 15 . 1 1 33 33 GLU H H 1 0.364 0.012 . . . . . . . . . . 27656 1 31 . 1 1 34 34 VAL N N 15 . 1 1 34 34 VAL H H 1 0.467 0.012 . . . . . . . . . . 27656 1 32 . 1 1 35 35 ALA N N 15 . 1 1 35 35 ALA H H 1 0.459 0.023 . . . . . . . . . . 27656 1 33 . 1 1 36 36 LEU N N 15 . 1 1 36 36 LEU H H 1 0.477 0.014 . . . . . . . . . . 27656 1 34 . 1 1 41 41 GLU N N 15 . 1 1 41 41 GLU H H 1 0.699 0.033 . . . . . . . . . . 27656 1 35 . 1 1 42 42 HIS N N 15 . 1 1 42 42 HIS H H 1 0.665 0.041 . . . . . . . . . . 27656 1 36 . 1 1 43 43 ILE N N 15 . 1 1 43 43 ILE H H 1 0.863 0.025 . . . . . . . . . . 27656 1 37 . 1 1 44 44 LEU N N 15 . 1 1 44 44 LEU H H 1 0.846 0.030 . . . . . . . . . . 27656 1 38 . 1 1 45 45 MET N N 15 . 1 1 45 45 MET H H 1 0.943 0.016 . . . . . . . . . . 27656 1 39 . 1 1 46 46 LEU N N 15 . 1 1 46 46 LEU H H 1 0.858 0.022 . . . . . . . . . . 27656 1 40 . 1 1 47 47 LEU N N 15 . 1 1 47 47 LEU H H 1 0.703 0.024 . . . . . . . . . . 27656 1 41 . 1 1 48 48 SER N N 15 . 1 1 48 48 SER H H 1 0.640 0.019 . . . . . . . . . . 27656 1 42 . 1 1 49 49 GLU N N 15 . 1 1 49 49 GLU H H 1 0.447 0.018 . . . . . . . . . . 27656 1 43 . 1 1 50 50 GLU N N 15 . 1 1 50 50 GLU H H 1 0.654 0.016 . . . . . . . . . . 27656 1 44 . 1 1 51 51 SER N N 15 . 1 1 51 51 SER H H 1 0.394 0.019 . . . . . . . . . . 27656 1 45 . 1 1 52 52 LEU N N 15 . 1 1 52 52 LEU H H 1 0.753 0.011 . . . . . . . . . . 27656 1 46 . 1 1 53 53 THR N N 15 . 1 1 53 53 THR H H 1 0.725 0.016 . . . . . . . . . . 27656 1 47 . 1 1 54 54 ASN N N 15 . 1 1 54 54 ASN H H 1 0.607 0.016 . . . . . . . . . . 27656 1 48 . 1 1 55 55 SER N N 15 . 1 1 55 55 SER H H 1 0.617 0.015 . . . . . . . . . . 27656 1 49 . 1 1 56 56 GLU N N 15 . 1 1 56 56 GLU H H 1 0.729 0.030 . . . . . . . . . . 27656 1 50 . 1 1 57 57 MET N N 15 . 1 1 57 57 MET H H 1 0.817 0.017 . . . . . . . . . . 27656 1 51 . 1 1 58 58 ALA N N 15 . 1 1 58 58 ALA H H 1 0.788 0.018 . . . . . . . . . . 27656 1 52 . 1 1 59 59 ARG N N 15 . 1 1 59 59 ARG H H 1 0.793 0.018 . . . . . . . . . . 27656 1 53 . 1 1 60 60 ARG N N 15 . 1 1 60 60 ARG H H 1 0.726 0.015 . . . . . . . . . . 27656 1 54 . 1 1 61 61 LEU N N 15 . 1 1 61 61 LEU H H 1 0.905 0.017 . . . . . . . . . . 27656 1 55 . 1 1 62 62 ASN N N 15 . 1 1 62 62 ASN H H 1 0.780 0.020 . . . . . . . . . . 27656 1 56 . 1 1 63 63 VAL N N 15 . 1 1 63 63 VAL H H 1 0.953 0.020 . . . . . . . . . . 27656 1 57 . 1 1 64 64 SER N N 15 . 1 1 64 64 SER H H 1 0.597 0.019 . . . . . . . . . . 27656 1 58 . 1 1 65 65 GLN N N 15 . 1 1 65 65 GLN H H 1 0.620 0.016 . . . . . . . . . . 27656 1 59 . 1 1 66 66 ALA N N 15 . 1 1 66 66 ALA H H 1 0.552 0.014 . . . . . . . . . . 27656 1 60 . 1 1 67 67 ALA N N 15 . 1 1 67 67 ALA H H 1 0.701 0.019 . . . . . . . . . . 27656 1 61 . 1 1 68 68 VAL N N 15 . 1 1 68 68 VAL H H 1 0.723 0.017 . . . . . . . . . . 27656 1 62 . 1 1 69 69 THR N N 15 . 1 1 69 69 THR H H 1 0.715 0.030 . . . . . . . . . . 27656 1 63 . 1 1 70 70 LYS N N 15 . 1 1 70 70 LYS H H 1 0.794 0.030 . . . . . . . . . . 27656 1 64 . 1 1 71 71 ALA N N 15 . 1 1 71 71 ALA H H 1 0.773 0.017 . . . . . . . . . . 27656 1 65 . 1 1 72 72 ILE N N 15 . 1 1 72 72 ILE H H 1 0.739 0.037 . . . . . . . . . . 27656 1 66 . 1 1 73 73 LYS N N 15 . 1 1 73 73 LYS H H 1 0.772 0.017 . . . . . . . . . . 27656 1 67 . 1 1 74 74 SER N N 15 . 1 1 74 74 SER H H 1 0.639 0.020 . . . . . . . . . . 27656 1 68 . 1 1 75 75 LEU N N 15 . 1 1 75 75 LEU H H 1 0.738 0.030 . . . . . . . . . . 27656 1 69 . 1 1 76 76 VAL N N 15 . 1 1 76 76 VAL H H 1 0.954 0.023 . . . . . . . . . . 27656 1 70 . 1 1 77 77 LYS N N 15 . 1 1 77 77 LYS H H 1 0.863 0.030 . . . . . . . . . . 27656 1 71 . 1 1 78 78 GLU N N 15 . 1 1 78 78 GLU H H 1 0.789 0.018 . . . . . . . . . . 27656 1 72 . 1 1 79 79 GLY N N 15 . 1 1 79 79 GLY H H 1 0.787 0.018 . . . . . . . . . . 27656 1 73 . 1 1 80 80 MET N N 15 . 1 1 80 80 MET H H 1 0.741 0.021 . . . . . . . . . . 27656 1 74 . 1 1 81 81 LEU N N 15 . 1 1 81 81 LEU H H 1 0.877 0.020 . . . . . . . . . . 27656 1 75 . 1 1 82 82 GLU N N 15 . 1 1 82 82 GLU H H 1 0.916 0.022 . . . . . . . . . . 27656 1 76 . 1 1 83 83 THR N N 15 . 1 1 83 83 THR H H 1 0.652 0.018 . . . . . . . . . . 27656 1 77 . 1 1 84 84 SER N N 15 . 1 1 84 84 SER H H 1 0.657 0.011 . . . . . . . . . . 27656 1 78 . 1 1 85 85 LYS N N 15 . 1 1 85 85 LYS H H 1 0.402 0.012 . . . . . . . . . . 27656 1 79 . 1 1 86 86 ASP N N 15 . 1 1 86 86 ASP H H 1 0.529 0.030 . . . . . . . . . . 27656 1 80 . 1 1 87 87 SER N N 15 . 1 1 87 87 SER H H 1 0.325 0.018 . . . . . . . . . . 27656 1 81 . 1 1 88 88 LYS N N 15 . 1 1 88 88 LYS H H 1 0.286 0.030 . . . . . . . . . . 27656 1 82 . 1 1 89 89 ASP N N 15 . 1 1 89 89 ASP H H 1 0.302 0.013 . . . . . . . . . . 27656 1 83 . 1 1 90 90 ALA N N 15 . 1 1 90 90 ALA H H 1 0.338 0.008 . . . . . . . . . . 27656 1 84 . 1 1 91 91 ARG N N 15 . 1 1 91 91 ARG H H 1 0.355 0.008 . . . . . . . . . . 27656 1 85 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.396 0.010 . . . . . . . . . . 27656 1 86 . 1 1 93 93 ILE N N 15 . 1 1 93 93 ILE H H 1 0.499 0.010 . . . . . . . . . . 27656 1 87 . 1 1 94 94 PHE N N 15 . 1 1 94 94 PHE H H 1 0.618 0.015 . . . . . . . . . . 27656 1 88 . 1 1 95 95 TYR N N 15 . 1 1 95 95 TYR H H 1 0.790 0.030 . . . . . . . . . . 27656 1 89 . 1 1 96 96 GLN N N 15 . 1 1 96 96 GLN H H 1 0.792 0.012 . . . . . . . . . . 27656 1 90 . 1 1 97 97 LEU N N 15 . 1 1 97 97 LEU H H 1 0.651 0.018 . . . . . . . . . . 27656 1 91 . 1 1 98 98 THR N N 15 . 1 1 98 98 THR H H 1 0.674 0.013 . . . . . . . . . . 27656 1 92 . 1 1 99 99 ASP N N 15 . 1 1 99 99 ASP H H 1 0.679 0.017 . . . . . . . . . . 27656 1 93 . 1 1 100 100 LEU N N 15 . 1 1 100 100 LEU H H 1 0.720 0.012 . . . . . . . . . . 27656 1 94 . 1 1 101 101 ALA N N 15 . 1 1 101 101 ALA H H 1 0.642 0.016 . . . . . . . . . . 27656 1 95 . 1 1 102 102 ARG N N 15 . 1 1 102 102 ARG H H 1 0.829 0.017 . . . . . . . . . . 27656 1 96 . 1 1 104 104 ILE N N 15 . 1 1 104 104 ILE H H 1 0.959 0.019 . . . . . . . . . . 27656 1 97 . 1 1 105 105 ALA N N 15 . 1 1 105 105 ALA H H 1 0.775 0.038 . . . . . . . . . . 27656 1 98 . 1 1 106 106 GLU N N 15 . 1 1 106 106 GLU H H 1 0.798 0.030 . . . . . . . . . . 27656 1 99 . 1 1 107 107 GLU N N 15 . 1 1 107 107 GLU H H 1 0.808 0.016 . . . . . . . . . . 27656 1 100 . 1 1 108 108 HIS N N 15 . 1 1 108 108 HIS H H 1 0.640 0.019 . . . . . . . . . . 27656 1 101 . 1 1 109 109 HIS N N 15 . 1 1 109 109 HIS H H 1 0.653 0.020 . . . . . . . . . . 27656 1 102 . 1 1 110 110 HIS N N 15 . 1 1 110 110 HIS H H 1 0.666 0.030 . . . . . . . . . . 27656 1 103 . 1 1 111 111 HIS N N 15 . 1 1 111 111 HIS H H 1 0.582 0.019 . . . . . . . . . . 27656 1 104 . 1 1 112 112 HIS N N 15 . 1 1 112 112 HIS H H 1 0.592 0.023 . . . . . . . . . . 27656 1 105 . 1 1 113 113 GLU N N 15 . 1 1 113 113 GLU H H 1 0.701 0.022 . . . . . . . . . . 27656 1 106 . 1 1 114 114 HIS N N 15 . 1 1 114 114 HIS H H 1 0.715 0.020 . . . . . . . . . . 27656 1 107 . 1 1 115 115 THR N N 15 . 1 1 115 115 THR H H 1 0.719 0.030 . . . . . . . . . . 27656 1 108 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.690 0.016 . . . . . . . . . . 27656 1 109 . 1 1 117 117 LEU N N 15 . 1 1 117 117 LEU H H 1 0.604 0.026 . . . . . . . . . . 27656 1 110 . 1 1 118 118 THR N N 15 . 1 1 118 118 THR H H 1 0.624 0.031 . . . . . . . . . . 27656 1 111 . 1 1 119 119 TYR N N 15 . 1 1 119 119 TYR H H 1 0.759 0.038 . . . . . . . . . . 27656 1 112 . 1 1 120 120 GLU N N 15 . 1 1 120 120 GLU H H 1 0.450 0.030 . . . . . . . . . . 27656 1 113 . 1 1 121 121 GLN N N 15 . 1 1 121 121 GLN H H 1 0.816 0.049 . . . . . . . . . . 27656 1 114 . 1 1 122 122 VAL N N 15 . 1 1 122 122 VAL H H 1 0.889 0.026 . . . . . . . . . . 27656 1 115 . 1 1 123 123 ALA N N 15 . 1 1 123 123 ALA H H 1 0.721 0.037 . . . . . . . . . . 27656 1 116 . 1 1 124 124 THR N N 15 . 1 1 124 124 THR H H 1 0.850 0.023 . . . . . . . . . . 27656 1 117 . 1 1 125 125 GLN N N 15 . 1 1 125 125 GLN H H 1 0.731 0.030 . . . . . . . . . . 27656 1 118 . 1 1 126 126 PHE N N 15 . 1 1 126 126 PHE H H 1 0.815 0.018 . . . . . . . . . . 27656 1 119 . 1 1 127 127 THR N N 15 . 1 1 127 127 THR H H 1 0.682 0.020 . . . . . . . . . . 27656 1 120 . 1 1 129 129 ASN N N 15 . 1 1 129 129 ASN H H 1 0.829 0.018 . . . . . . . . . . 27656 1 121 . 1 1 130 130 GLU N N 15 . 1 1 130 130 GLU H H 1 0.766 0.030 . . . . . . . . . . 27656 1 122 . 1 1 131 131 GLN N N 15 . 1 1 131 131 GLN H H 1 0.821 0.017 . . . . . . . . . . 27656 1 123 . 1 1 132 132 LYS N N 15 . 1 1 132 132 LYS H H 1 0.743 0.020 . . . . . . . . . . 27656 1 124 . 1 1 133 133 VAL N N 15 . 1 1 133 133 VAL H H 1 0.788 0.017 . . . . . . . . . . 27656 1 125 . 1 1 134 134 ILE N N 15 . 1 1 134 134 ILE H H 1 0.837 0.016 . . . . . . . . . . 27656 1 126 . 1 1 135 135 GLN N N 15 . 1 1 135 135 GLN H H 1 0.787 0.030 . . . . . . . . . . 27656 1 127 . 1 1 136 136 ARG N N 15 . 1 1 136 136 ARG H H 1 0.909 0.016 . . . . . . . . . . 27656 1 128 . 1 1 137 137 PHE N N 15 . 1 1 137 137 PHE H H 1 0.847 0.021 . . . . . . . . . . 27656 1 129 . 1 1 138 138 LEU N N 15 . 1 1 138 138 LEU H H 1 0.809 0.020 . . . . . . . . . . 27656 1 130 . 1 1 139 139 THR N N 15 . 1 1 139 139 THR H H 1 0.791 0.018 . . . . . . . . . . 27656 1 131 . 1 1 140 140 ALA N N 15 . 1 1 140 140 ALA H H 1 0.881 0.022 . . . . . . . . . . 27656 1 132 . 1 1 141 141 LEU N N 15 . 1 1 141 141 LEU H H 1 0.776 0.021 . . . . . . . . . . 27656 1 133 . 1 1 142 142 VAL N N 15 . 1 1 142 142 VAL H H 1 0.697 0.029 . . . . . . . . . . 27656 1 134 . 1 1 143 143 GLY N N 15 . 1 1 143 143 GLY H H 1 0.795 0.069 . . . . . . . . . . 27656 1 135 . 1 1 144 144 GLU N N 15 . 1 1 144 144 GLU H H 1 0.687 0.022 . . . . . . . . . . 27656 1 136 . 1 1 145 145 ILE N N 15 . 1 1 145 145 ILE H H 1 0.603 0.030 . . . . . . . . . . 27656 1 137 . 1 1 146 146 LYS N N 15 . 1 1 146 146 LYS H H 1 0.474 0.026 . . . . . . . . . . 27656 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 27656 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details ; Residues 5, 7, 15, 19, 22, 44, 56, 70, 75, 77, 86, 88, 95, 106, 115, 120, 125, 130, 135, and 145 should be excluded or used with caution due to resonance overlap. ; _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 4 'pseudo 3D TROSY T1' . . . 27656 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $SPARKY . . 27656 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 GLN N N 15 1.353 0.0343 . . . . . 27656 1 2 . 1 1 4 4 LEU N N 15 1.78 0.0486 . . . . . 27656 1 3 . 1 1 5 5 ALA N N 15 1.701 0.0618 . . . . . 27656 1 4 . 1 1 6 6 LYS N N 15 1.848 0.0695 . . . . . 27656 1 5 . 1 1 7 7 ASP N N 15 1.463 0.0433 . . . . . 27656 1 6 . 1 1 8 8 ILE N N 15 2.206 0.125 . . . . . 27656 1 7 . 1 1 9 9 ASN N N 15 2.003 0.147 . . . . . 27656 1 8 . 1 1 10 10 ALA N N 15 1.856 0.0765 . . . . . 27656 1 9 . 1 1 11 11 PHE N N 15 2.169 0.088 . . . . . 27656 1 10 . 1 1 12 12 LEU N N 15 1.956 0.0607 . . . . . 27656 1 11 . 1 1 13 13 ASN N N 15 1.868 0.0605 . . . . . 27656 1 12 . 1 1 14 14 GLU N N 15 1.991 0.0764 . . . . . 27656 1 13 . 1 1 15 15 VAL N N 15 1.889 0.0321 . . . . . 27656 1 14 . 1 1 16 16 ILE N N 15 1.907 0.107 . . . . . 27656 1 15 . 1 1 17 17 LEU N N 15 2.096 0.203 . . . . . 27656 1 16 . 1 1 18 18 GLN N N 15 1.972 0.115 . . . . . 27656 1 17 . 1 1 19 19 ALA N N 15 2.076 0.104 . . . . . 27656 1 18 . 1 1 20 20 GLU N N 15 1.85 0.103 . . . . . 27656 1 19 . 1 1 22 22 GLN N N 15 1.486 0.0927 . . . . . 27656 1 20 . 1 1 23 23 HIS N N 15 1.165 0.0486 . . . . . 27656 1 21 . 1 1 24 24 GLU N N 15 1.305 0.0986 . . . . . 27656 1 22 . 1 1 25 25 ILE N N 15 1.136 0.0421 . . . . . 27656 1 23 . 1 1 26 26 LEU N N 15 1.221 0.031 . . . . . 27656 1 24 . 1 1 27 27 ILE N N 15 1.169 0.0241 . . . . . 27656 1 25 . 1 1 28 28 GLY N N 15 1.046 0.024 . . . . . 27656 1 26 . 1 1 29 29 HIS N N 15 0.995 0.064 . . . . . 27656 1 27 . 1 1 30 30 CYS N N 15 0.998 0.0387 . . . . . 27656 1 28 . 1 1 31 31 THR N N 15 0.952 0.0661 . . . . . 27656 1 29 . 1 1 32 32 SER N N 15 1.038 0.0234 . . . . . 27656 1 30 . 1 1 33 33 GLU N N 15 1.061 0.0159 . . . . . 27656 1 31 . 1 1 34 34 VAL N N 15 1.117 0.0178 . . . . . 27656 1 32 . 1 1 35 35 ALA N N 15 1.191 0.0307 . . . . . 27656 1 33 . 1 1 36 36 LEU N N 15 1.557 0.0743 . . . . . 27656 1 34 . 1 1 41 41 GLU N N 15 1.802 0.296 . . . . . 27656 1 35 . 1 1 42 42 HIS N N 15 2.08 0.153 . . . . . 27656 1 36 . 1 1 43 43 ILE N N 15 2.095 0.0915 . . . . . 27656 1 37 . 1 1 44 44 LEU N N 15 1.974 0.0397 . . . . . 27656 1 38 . 1 1 45 45 MET N N 15 2.254 0.0315 . . . . . 27656 1 39 . 1 1 46 46 LEU N N 15 1.963 0.0598 . . . . . 27656 1 40 . 1 1 47 47 LEU N N 15 2.001 0.0858 . . . . . 27656 1 41 . 1 1 48 48 SER N N 15 1.837 0.0429 . . . . . 27656 1 42 . 1 1 49 49 GLU N N 15 1.705 0.0672 . . . . . 27656 1 43 . 1 1 50 50 GLU N N 15 2.045 0.0458 . . . . . 27656 1 44 . 1 1 51 51 SER N N 15 1.942 0.0352 . . . . . 27656 1 45 . 1 1 52 52 LEU N N 15 2.016 0.0548 . . . . . 27656 1 46 . 1 1 53 53 THR N N 15 2.041 0.0211 . . . . . 27656 1 47 . 1 1 54 54 ASN N N 15 1.969 0.0572 . . . . . 27656 1 48 . 1 1 55 55 SER N N 15 1.902 0.0612 . . . . . 27656 1 49 . 1 1 56 56 GLU N N 15 1.939 0.0452 . . . . . 27656 1 50 . 1 1 57 57 MET N N 15 2.059 0.0861 . . . . . 27656 1 51 . 1 1 58 58 ALA N N 15 2.084 0.064 . . . . . 27656 1 52 . 1 1 59 59 ARG N N 15 2.249 0.0494 . . . . . 27656 1 53 . 1 1 60 60 ARG N N 15 2.061 0.0846 . . . . . 27656 1 54 . 1 1 61 61 LEU N N 15 2.12 0.0657 . . . . . 27656 1 55 . 1 1 62 62 ASN N N 15 2.00 0.0695 . . . . . 27656 1 56 . 1 1 63 63 VAL N N 15 1.714 0.122 . . . . . 27656 1 57 . 1 1 64 64 SER N N 15 1.923 0.0497 . . . . . 27656 1 58 . 1 1 65 65 GLN N N 15 1.744 0.0543 . . . . . 27656 1 59 . 1 1 66 66 ALA N N 15 1.863 0.107 . . . . . 27656 1 60 . 1 1 67 67 ALA N N 15 1.902 0.0358 . . . . . 27656 1 61 . 1 1 68 68 VAL N N 15 1.945 0.0195 . . . . . 27656 1 62 . 1 1 69 69 THR N N 15 1.956 0.028 . . . . . 27656 1 63 . 1 1 70 70 LYS N N 15 1.856 0.0332 . . . . . 27656 1 64 . 1 1 71 71 ALA N N 15 1.897 0.0648 . . . . . 27656 1 65 . 1 1 72 72 ILE N N 15 1.951 0.0518 . . . . . 27656 1 66 . 1 1 73 73 LYS N N 15 1.891 0.0734 . . . . . 27656 1 67 . 1 1 74 74 SER N N 15 1.77 0.0388 . . . . . 27656 1 68 . 1 1 75 75 LEU N N 15 1.706 0.103 . . . . . 27656 1 69 . 1 1 76 76 VAL N N 15 2.003 0.139 . . . . . 27656 1 70 . 1 1 77 77 LYS N N 15 1.699 0.0361 . . . . . 27656 1 71 . 1 1 78 78 GLU N N 15 1.731 0.0268 . . . . . 27656 1 72 . 1 1 79 79 GLY N N 15 1.698 0.12 . . . . . 27656 1 73 . 1 1 80 80 MET N N 15 1.964 0.0756 . . . . . 27656 1 74 . 1 1 81 81 LEU N N 15 2.034 0.0158 . . . . . 27656 1 75 . 1 1 82 82 GLU N N 15 2.048 0.101 . . . . . 27656 1 76 . 1 1 83 83 THR N N 15 1.929 0.0397 . . . . . 27656 1 77 . 1 1 84 84 SER N N 15 1.688 0.0558 . . . . . 27656 1 78 . 1 1 85 85 LYS N N 15 1.314 0.0255 . . . . . 27656 1 79 . 1 1 86 86 ASP N N 15 1.412 0.0952 . . . . . 27656 1 80 . 1 1 87 87 SER N N 15 1.031 0.0264 . . . . . 27656 1 81 . 1 1 88 88 LYS N N 15 1.066 0.027 . . . . . 27656 1 82 . 1 1 89 89 ASP N N 15 1.192 0.0191 . . . . . 27656 1 83 . 1 1 90 90 ALA N N 15 1.193 0.016 . . . . . 27656 1 84 . 1 1 91 91 ARG N N 15 1.131 0.0186 . . . . . 27656 1 85 . 1 1 92 92 VAL N N 15 1.344 0.0269 . . . . . 27656 1 86 . 1 1 93 93 ILE N N 15 1.616 0.009 . . . . . 27656 1 87 . 1 1 94 94 PHE N N 15 1.866 0.0131 . . . . . 27656 1 88 . 1 1 95 95 TYR N N 15 2.047 0.0175 . . . . . 27656 1 89 . 1 1 96 96 GLN N N 15 1.924 0.0438 . . . . . 27656 1 90 . 1 1 97 97 LEU N N 15 1.913 0.0685 . . . . . 27656 1 91 . 1 1 98 98 THR N N 15 2.263 0.0826 . . . . . 27656 1 92 . 1 1 99 99 ASP N N 15 1.889 0.0448 . . . . . 27656 1 93 . 1 1 100 100 LEU N N 15 2.00 0.0409 . . . . . 27656 1 94 . 1 1 101 101 ALA N N 15 2.154 0.0329 . . . . . 27656 1 95 . 1 1 102 102 ARG N N 15 2.055 0.0815 . . . . . 27656 1 96 . 1 1 104 104 ILE N N 15 1.942 0.0306 . . . . . 27656 1 97 . 1 1 105 105 ALA N N 15 2.023 0.0774 . . . . . 27656 1 98 . 1 1 106 106 GLU N N 15 2.004 0.07 . . . . . 27656 1 99 . 1 1 107 107 GLU N N 15 1.938 0.0579 . . . . . 27656 1 100 . 1 1 108 108 HIS N N 15 1.934 0.0631 . . . . . 27656 1 101 . 1 1 109 109 HIS N N 15 1.863 0.0885 . . . . . 27656 1 102 . 1 1 110 110 HIS N N 15 1.776 0.0524 . . . . . 27656 1 103 . 1 1 111 111 HIS N N 15 1.851 0.12 . . . . . 27656 1 104 . 1 1 112 112 HIS N N 15 1.95 0.126 . . . . . 27656 1 105 . 1 1 113 113 GLU N N 15 1.889 0.019 . . . . . 27656 1 106 . 1 1 114 114 HIS N N 15 1.979 0.111 . . . . . 27656 1 107 . 1 1 115 115 THR N N 15 1.904 0.0647 . . . . . 27656 1 108 . 1 1 116 116 LEU N N 15 1.862 0.0462 . . . . . 27656 1 109 . 1 1 117 117 LEU N N 15 2.148 0.0769 . . . . . 27656 1 110 . 1 1 118 118 THR N N 15 2.035 0.0764 . . . . . 27656 1 111 . 1 1 119 119 TYR N N 15 1.759 0.107 . . . . . 27656 1 112 . 1 1 120 120 GLU N N 15 1.209 0.0504 . . . . . 27656 1 113 . 1 1 121 121 GLN N N 15 1.997 0.073 . . . . . 27656 1 114 . 1 1 122 122 VAL N N 15 2.08 0.151 . . . . . 27656 1 115 . 1 1 123 123 ALA N N 15 1.873 0.0974 . . . . . 27656 1 116 . 1 1 124 124 THR N N 15 2.018 0.0954 . . . . . 27656 1 117 . 1 1 125 125 GLN N N 15 1.938 0.0549 . . . . . 27656 1 118 . 1 1 126 126 PHE N N 15 2.028 0.0637 . . . . . 27656 1 119 . 1 1 127 127 THR N N 15 2.238 0.128 . . . . . 27656 1 120 . 1 1 129 129 ASN N N 15 1.976 0.075 . . . . . 27656 1 121 . 1 1 130 130 GLU N N 15 2.02 0.0282 . . . . . 27656 1 122 . 1 1 131 131 GLN N N 15 2.097 0.0423 . . . . . 27656 1 123 . 1 1 132 132 LYS N N 15 2.01 0.1 . . . . . 27656 1 124 . 1 1 133 133 VAL N N 15 2.128 0.101 . . . . . 27656 1 125 . 1 1 134 134 ILE N N 15 1.985 0.107 . . . . . 27656 1 126 . 1 1 135 135 GLN N N 15 2.006 0.0705 . . . . . 27656 1 127 . 1 1 136 136 ARG N N 15 1.768 0.109 . . . . . 27656 1 128 . 1 1 137 137 PHE N N 15 1.88 0.134 . . . . . 27656 1 129 . 1 1 138 138 LEU N N 15 2.035 0.0973 . . . . . 27656 1 130 . 1 1 139 139 THR N N 15 1.999 0.0325 . . . . . 27656 1 131 . 1 1 140 140 ALA N N 15 1.837 0.0655 . . . . . 27656 1 132 . 1 1 141 141 LEU N N 15 2.063 0.163 . . . . . 27656 1 133 . 1 1 142 142 VAL N N 15 2.006 0.184 . . . . . 27656 1 134 . 1 1 143 143 GLY N N 15 1.284 0.106 . . . . . 27656 1 135 . 1 1 144 144 GLU N N 15 1.294 0.0341 . . . . . 27656 1 136 . 1 1 145 145 ILE N N 15 1.352 0.032 . . . . . 27656 1 137 . 1 1 146 146 LYS N N 15 1.022 0.0403 . . . . . 27656 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_800 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_800 _Heteronucl_T2_list.Entry_ID 27656 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 800 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units s-1 _Heteronucl_T2_list.Details ; N15_CPMG_Rex_NH_trosy_antitrosy_lek_600_v4 was used for obtaining Rex. The R2 values were measured directly, rather than fit along with Rex. Residues 5, 7, 15, 19, 22, 44, 56, 70, 75, 77, 86, 88, 95, 106, 115, 120, 125, 130, 135, and 145 should be excluded or used with caution due to resonance overlap. ; _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 5 'pseudo 3D Trosy Constant Relaxation Time CPMG experiment for NH' . . . 27656 1 6 'pseudo 3D TROSY T2' . . . 27656 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $SPARKY . . 27656 1 5 $Origin . . 27656 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 GLN N N 15 0.0511 0.0015 2.264 0.581 . . . . . 27656 1 2 . 1 1 4 4 LEU N N 15 0.0303 0.0012 6.141 1.110 . . . . . 27656 1 3 . 1 1 5 5 ALA N N 15 0.0331 0.0015 8.243 1.188 . . . . . 27656 1 4 . 1 1 6 6 LYS N N 15 0.0342 0.0058 6.123 1.067 . . . . . 27656 1 5 . 1 1 7 7 ASP N N 15 0.0562 0.0020 3.991 0.501 . . . . . 27656 1 6 . 1 1 8 8 ILE N N 15 0.0422 0.0027 0.640 0.457 . . . . . 27656 1 7 . 1 1 9 9 ASN N N 15 0.0325 0.0019 5.956 0.873 . . . . . 27656 1 8 . 1 1 10 10 ALA N N 15 0.0358 0.0024 5.001 0.522 . . . . . 27656 1 9 . 1 1 11 11 PHE N N 15 0.0376 0.0010 1.333 0.412 . . . . . 27656 1 10 . 1 1 12 12 LEU N N 15 0.0363 0.0006 0.837 0.369 . . . . . 27656 1 11 . 1 1 13 13 ASN N N 15 0.0381 0.0010 3.797 0.437 . . . . . 27656 1 12 . 1 1 14 14 GLU N N 15 0.0397 0.0025 0.000 0.485 . . . . . 27656 1 13 . 1 1 15 15 VAL N N 15 0.0364 0.0014 4.186 0.667 . . . . . 27656 1 14 . 1 1 16 16 ILE N N 15 0.0353 0.0010 4.341 0.529 . . . . . 27656 1 15 . 1 1 17 17 LEU N N 15 0.0369 0.0013 0.479 0.651 . . . . . 27656 1 16 . 1 1 18 18 GLN N N 15 0.0330 0.0017 1.919 0.440 . . . . . 27656 1 17 . 1 1 19 19 ALA N N 15 0.0420 0.0011 2.071 1.019 . . . . . 27656 1 18 . 1 1 20 20 GLU N N 15 0.0349 0.0012 5.908 0.705 . . . . . 27656 1 19 . 1 1 22 22 GLN N N 15 0.0326 0.0032 2.066 0.745 . . . . . 27656 1 20 . 1 1 23 23 HIS N N 15 0.0398 0.0029 4.482 0.848 . . . . . 27656 1 21 . 1 1 24 24 GLU N N 15 0.0401 0.0033 4.021 0.689 . . . . . 27656 1 22 . 1 1 25 25 ILE N N 15 0.0495 0.0048 6.197 0.635 . . . . . 27656 1 23 . 1 1 26 26 LEU N N 15 0.0376 0.0016 5.841 0.595 . . . . . 27656 1 24 . 1 1 27 27 ILE N N 15 0.0382 0.0013 5.320 0.584 . . . . . 27656 1 25 . 1 1 28 28 GLY N N 15 0.0504 0.0031 1.241 0.400 . . . . . 27656 1 26 . 1 1 29 29 HIS N N 15 0.0751 0.0043 0.000 0.902 . . . . . 27656 1 27 . 1 1 30 30 CYS N N 15 0.0634 0.0019 4.928 1.322 . . . . . 27656 1 28 . 1 1 31 31 THR N N 15 0.0789 0.0015 2.668 0.509 . . . . . 27656 1 29 . 1 1 32 32 SER N N 15 0.0817 0.0011 0.817 0.227 . . . . . 27656 1 30 . 1 1 33 33 GLU N N 15 0.0809 0.0008 2.054 0.191 . . . . . 27656 1 31 . 1 1 34 34 VAL N N 15 0.0430 0.0012 10.518 0.876 . . . . . 27656 1 32 . 1 1 35 35 ALA N N 15 0.0386 0.0004 7.299 0.853 . . . . . 27656 1 33 . 1 1 36 36 LEU N N 15 0.0287 0.0015 11.146 1.303 . . . . . 27656 1 34 . 1 1 41 41 GLU N N 15 0.0334 0.0047 0.810 1.148 . . . . . 27656 1 35 . 1 1 42 42 HIS N N 15 0.0366 0.0006 1.423 0.557 . . . . . 27656 1 36 . 1 1 43 43 ILE N N 15 0.0393 0.0030 0.197 0.462 . . . . . 27656 1 37 . 1 1 44 44 LEU N N 15 0.0362 0.0002 0.000 0.536 . . . . . 27656 1 38 . 1 1 45 45 MET N N 15 0.0372 0.0021 1.570 0.358 . . . . . 27656 1 39 . 1 1 46 46 LEU N N 15 0.0399 0.0017 0.000 0.266 . . . . . 27656 1 40 . 1 1 47 47 LEU N N 15 0.0434 0.0024 0.072 0.219 . . . . . 27656 1 41 . 1 1 48 48 SER N N 15 0.0389 0.0003 0.681 0.291 . . . . . 27656 1 42 . 1 1 49 49 GLU N N 15 0.0435 0.0006 0.000 0.243 . . . . . 27656 1 43 . 1 1 50 50 GLU N N 15 0.0446 0.0008 0.498 0.229 . . . . . 27656 1 44 . 1 1 51 51 SER N N 15 0.0538 0.0006 0.000 0.159 . . . . . 27656 1 45 . 1 1 52 52 LEU N N 15 0.0458 0.0021 0.116 0.192 . . . . . 27656 1 46 . 1 1 53 53 THR N N 15 0.0427 0.0004 0.000 0.170 . . . . . 27656 1 47 . 1 1 54 54 ASN N N 15 0.0392 0.0011 0.000 0.238 . . . . . 27656 1 48 . 1 1 55 55 SER N N 15 0.0412 0.0015 0.000 0.405 . . . . . 27656 1 49 . 1 1 56 56 GLU N N 15 0.0388 0.0007 0.239 0.260 . . . . . 27656 1 50 . 1 1 57 57 MET N N 15 0.0385 0.0006 0.000 0.417 . . . . . 27656 1 51 . 1 1 58 58 ALA N N 15 0.0381 0.0006 0.118 0.225 . . . . . 27656 1 52 . 1 1 59 59 ARG N N 15 0.0407 0.0010 0.000 0.245 . . . . . 27656 1 53 . 1 1 60 60 ARG N N 15 0.0396 0.0020 0.337 0.220 . . . . . 27656 1 54 . 1 1 61 61 LEU N N 15 0.0387 0.0018 0.890 0.352 . . . . . 27656 1 55 . 1 1 62 62 ASN N N 15 0.0354 0.0011 1.683 0.319 . . . . . 27656 1 56 . 1 1 63 63 VAL N N 15 0.0367 0.0021 3.450 0.222 . . . . . 27656 1 57 . 1 1 64 64 SER N N 15 0.0378 0.0002 0.182 0.161 . . . . . 27656 1 58 . 1 1 65 65 GLN N N 15 0.0414 0.0010 0.389 0.209 . . . . . 27656 1 59 . 1 1 66 66 ALA N N 15 0.0450 0.0024 0.347 0.521 . . . . . 27656 1 60 . 1 1 67 67 ALA N N 15 0.0414 0.0011 0.631 0.254 . . . . . 27656 1 61 . 1 1 68 68 VAL N N 15 0.0312 0.0016 4.169 0.725 . . . . . 27656 1 62 . 1 1 69 69 THR N N 15 0.0406 0.0012 0.346 0.272 . . . . . 27656 1 63 . 1 1 70 70 LYS N N 15 0.0379 0.0013 0.386 0.292 . . . . . 27656 1 64 . 1 1 71 71 ALA N N 15 0.0439 0.0020 0.000 0.730 . . . . . 27656 1 65 . 1 1 72 72 ILE N N 15 0.0416 0.0011 0.101 0.230 . . . . . 27656 1 66 . 1 1 73 73 LYS N N 15 0.0406 0.0021 0.767 0.232 . . . . . 27656 1 67 . 1 1 74 74 SER N N 15 0.0386 0.0011 3.176 0.417 . . . . . 27656 1 68 . 1 1 75 75 LEU N N 15 0.0393 0.0013 0.181 0.320 . . . . . 27656 1 69 . 1 1 76 76 VAL N N 15 0.0410 0.0007 1.167 0.473 . . . . . 27656 1 70 . 1 1 77 77 LYS N N 15 0.0389 0.0010 0.396 0.252 . . . . . 27656 1 71 . 1 1 78 78 GLU N N 15 0.0429 0.0016 1.768 0.350 . . . . . 27656 1 72 . 1 1 79 79 GLY N N 15 0.0437 0.0019 1.165 0.382 . . . . . 27656 1 73 . 1 1 80 80 MET N N 15 0.0359 0.0024 0.000 0.497 . . . . . 27656 1 74 . 1 1 81 81 LEU N N 15 0.0436 0.0021 0.000 0.351 . . . . . 27656 1 75 . 1 1 82 82 GLU N N 15 0.0410 0.0012 1.119 0.261 . . . . . 27656 1 76 . 1 1 83 83 THR N N 15 0.0466 0.0006 0.000 0.321 . . . . . 27656 1 77 . 1 1 84 84 SER N N 15 0.0483 0.0009 0.000 0.583 . . . . . 27656 1 78 . 1 1 85 85 LYS N N 15 0.0675 0.0010 0.000 0.433 . . . . . 27656 1 79 . 1 1 86 86 ASP N N 15 0.0662 0.0010 0.000 1.372 . . . . . 27656 1 80 . 1 1 87 87 SER N N 15 0.0933 0.0004 0.000 0.457 . . . . . 27656 1 81 . 1 1 88 88 LYS N N 15 0.0838 0.0058 0.406 0.149 . . . . . 27656 1 82 . 1 1 89 89 ASP N N 15 0.0884 0.0006 0.000 0.455 . . . . . 27656 1 83 . 1 1 90 90 ALA N N 15 0.0752 0.0005 0.000 0.305 . . . . . 27656 1 84 . 1 1 91 91 ARG N N 15 0.0671 0.0014 0.000 0.327 . . . . . 27656 1 85 . 1 1 92 92 VAL N N 15 0.0620 0.0007 0.000 0.353 . . . . . 27656 1 86 . 1 1 93 93 ILE N N 15 0.0561 0.0010 1.359 0.171 . . . . . 27656 1 87 . 1 1 94 94 PHE N N 15 0.0473 0.0005 1.727 0.282 . . . . . 27656 1 88 . 1 1 95 95 TYR N N 15 0.0421 0.0005 0.520 0.144 . . . . . 27656 1 89 . 1 1 96 96 GLN N N 15 0.0474 0.0009 0.338 0.274 . . . . . 27656 1 90 . 1 1 97 97 LEU N N 15 0.0407 0.0013 0.091 0.264 . . . . . 27656 1 91 . 1 1 98 98 THR N N 15 0.0386 0.0005 2.862 3.302 . . . . . 27656 1 92 . 1 1 99 99 ASP N N 15 0.0419 0.0013 0.000 0.556 . . . . . 27656 1 93 . 1 1 100 100 LEU N N 15 0.0409 0.0002 0.000 0.149 . . . . . 27656 1 94 . 1 1 101 101 ALA N N 15 0.0379 0.0016 1.817 0.350 . . . . . 27656 1 95 . 1 1 102 102 ARG N N 15 0.0382 0.0012 0.540 0.223 . . . . . 27656 1 96 . 1 1 104 104 ILE N N 15 0.0390 0.0018 1.497 0.378 . . . . . 27656 1 97 . 1 1 105 105 ALA N N 15 0.0411 0.0010 0.679 0.603 . . . . . 27656 1 98 . 1 1 106 106 GLU N N 15 0.0368 0.0007 0.602 0.234 . . . . . 27656 1 99 . 1 1 107 107 GLU N N 15 0.0387 0.0011 0.000 0.291 . . . . . 27656 1 100 . 1 1 108 108 HIS N N 15 0.0385 0.0013 2.930 0.293 . . . . . 27656 1 101 . 1 1 109 109 HIS N N 15 0.0292 0.0010 8.184 0.859 . . . . . 27656 1 102 . 1 1 110 110 HIS N N 15 0.0375 0.0004 0.150 0.390 . . . . . 27656 1 103 . 1 1 111 111 HIS N N 15 0.0402 0.0009 0.000 0.471 . . . . . 27656 1 104 . 1 1 112 112 HIS N N 15 0.0380 0.0015 2.534 0.660 . . . . . 27656 1 105 . 1 1 113 113 GLU N N 15 0.0385 0.0013 4.700 0.401 . . . . . 27656 1 106 . 1 1 114 114 HIS N N 15 0.0360 0.0041 3.274 0.335 . . . . . 27656 1 107 . 1 1 115 115 THR N N 15 0.0341 0.0016 3.632 0.555 . . . . . 27656 1 108 . 1 1 116 116 LEU N N 15 0.0342 0.0033 7.787 0.910 . . . . . 27656 1 109 . 1 1 117 117 LEU N N 15 0.0319 0.0016 5.916 1.307 . . . . . 27656 1 110 . 1 1 118 118 THR N N 15 0.0309 0.0013 7.785 1.620 . . . . . 27656 1 111 . 1 1 119 119 TYR N N 15 0.0384 0.0011 2.656 0.708 . . . . . 27656 1 112 . 1 1 120 120 GLU N N 15 0.0605 0.0019 7.782 0.874 . . . . . 27656 1 113 . 1 1 121 121 GLN N N 15 0.0337 0.0010 5.160 0.273 . . . . . 27656 1 114 . 1 1 122 122 VAL N N 15 0.0322 0.0016 7.782 0.595 . . . . . 27656 1 115 . 1 1 123 123 ALA N N 15 0.0360 0.0012 4.849 0.409 . . . . . 27656 1 116 . 1 1 124 124 THR N N 15 0.0421 0.0011 0.544 0.541 . . . . . 27656 1 117 . 1 1 125 125 GLN N N 15 0.0383 0.0004 3.248 0.506 . . . . . 27656 1 118 . 1 1 126 126 PHE N N 15 0.0386 0.0009 0.000 0.272 . . . . . 27656 1 119 . 1 1 127 127 THR N N 15 0.0402 0.0007 2.145 0.282 . . . . . 27656 1 120 . 1 1 129 129 ASN N N 15 0.0427 0.0015 0.000 0.525 . . . . . 27656 1 121 . 1 1 130 130 GLU N N 15 0.0379 0.0006 0.140 0.353 . . . . . 27656 1 122 . 1 1 131 131 GLN N N 15 0.0424 0.0009 1.397 0.277 . . . . . 27656 1 123 . 1 1 132 132 LYS N N 15 0.0385 0.0010 1.490 0.247 . . . . . 27656 1 124 . 1 1 133 133 VAL N N 15 0.0418 0.0007 0.000 0.382 . . . . . 27656 1 125 . 1 1 134 134 ILE N N 15 0.0386 0.0008 0.000 0.396 . . . . . 27656 1 126 . 1 1 135 135 GLN N N 15 0.0392 0.0008 0.000 0.598 . . . . . 27656 1 127 . 1 1 136 136 ARG N N 15 0.0401 0.0013 1.102 0.341 . . . . . 27656 1 128 . 1 1 137 137 PHE N N 15 0.0396 0.0021 1.002 0.299 . . . . . 27656 1 129 . 1 1 138 138 LEU N N 15 0.0394 0.0014 0.000 0.339 . . . . . 27656 1 130 . 1 1 139 139 THR N N 15 0.0416 0.0007 0.000 0.361 . . . . . 27656 1 131 . 1 1 140 140 ALA N N 15 0.0432 0.0011 0.000 0.567 . . . . . 27656 1 132 . 1 1 141 141 LEU N N 15 0.0415 0.0004 0.250 0.326 . . . . . 27656 1 133 . 1 1 142 142 VAL N N 15 0.0247 0.0007 10.254 2.010 . . . . . 27656 1 134 . 1 1 143 143 GLY N N 15 0.0379 0.0005 4.853 0.473 . . . . . 27656 1 135 . 1 1 144 144 GLU N N 15 0.0419 0.0015 7.543 0.406 . . . . . 27656 1 136 . 1 1 145 145 ILE N N 15 0.0377 0.0011 2.630 0.254 . . . . . 27656 1 137 . 1 1 146 146 LYS N N 15 0.0427 0.0030 13.772 1.267 . . . . . 27656 1 stop_ save_