data_18686 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18686 _Entry.Title ; 1H and 15N backbone resonance assignments of Escherichia coli Adenylate kinase: E170A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-30 _Entry.Accession_date 2012-08-30 _Entry.Last_release_date 2012-10-18 _Entry.Original_release_date 2012-10-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jorgen Aden . . . 18686 2 Abhinav Verma . . . 18686 3 Alexander Schug . . . 18686 4 Magnus Wolf-Watz . . . 18686 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18686 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 189 18686 '1H chemical shifts' 189 18686 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-10-18 2012-08-30 original author . 18686 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18683 'wild type' 18686 BMRB 18687 'wild type with 0.35 M TMAO' 18686 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18686 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22963267 _Citation.Full_citation . _Citation.Title 'Modulation of a Pre-existing Conformational Equilibrium Tunes Adenylate Kinase Activity.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 134 _Citation.Journal_issue 40 _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 16562 _Citation.Page_last 16570 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jorgen Aden . . . 18686 1 2 Abhinav Verma . . . 18686 1 3 Alexander Schug . . . 18686 1 4 Magnus Wolf-Watz . . . 18686 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18686 _Assembly.ID 1 _Assembly.Name 'E coli adenylate kinase: E170A' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'E coli adenylate kinase: E170A' 1 $adenylate_kinase A . yes native no no . . . 18686 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_adenylate_kinase _Entity.Sf_category entity _Entity.Sf_framecode adenylate_kinase _Entity.Entry_ID 18686 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name adenylate_kinase _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 ; MRIILLGAPGAGKGTQAQFI MEKYGIPQISTGDMLRAAVK SGSELGKQAKDIMDAGKLVT DELVIALVKERIAQEDCRNG FLLDGFPRTIPQADAMKEAG INVDYVLEFDVPDELIVDRI VGRRVHAPSGRVYHVKFNPP KVEGKDDVTGEELTTRKDDQ EETVRKRLVAYHQMTAPLIG YYSKEAEAGNTKYAKVDGTK PVAEVRADLEKILG ; _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 214 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18683 . adenylate_kinase . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 2 no BMRB 18685 . adenylate_kinase . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 3 no BMRB 18687 . adenylate_kinase . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 4 no BMRB 19089 . adenylate_kinase_wild_type . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 5 no BMRB 19090 . adenylate_kinase_wild_type . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 6 no BMRB 19091 . adenylate_kinase_wild_type . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 7 no BMRB 19092 . adenylate_kinase_R156K_mutant . . . . . 100.00 214 99.07 99.53 3.53e-150 . . . . 18686 1 8 no BMRB 19093 . adenylate_kinase_R156K_mutant . . . . . 100.00 214 99.07 99.53 3.53e-150 . . . . 18686 1 9 no BMRB 25353 . Kinase . . . . . 100.00 214 99.07 99.07 8.37e-150 . . . . 18686 1 10 no BMRB 25357 . Adenylate_Kinase_Y171W . . . . . 100.00 214 99.07 99.53 1.96e-150 . . . . 18686 1 11 no BMRB 25360 . Adenylate_Kinase_P177A . . . . . 100.00 214 99.07 99.07 8.37e-150 . . . . 18686 1 12 no BMRB 25361 . Adenylate_Kinase_Y171W . . . . . 100.00 214 99.07 99.53 1.96e-150 . . . . 18686 1 13 no BMRB 25362 . Adenylate_Kinase_Y171W . . . . . 100.00 214 99.07 99.53 1.96e-150 . . . . 18686 1 14 no BMRB 4152 . "Adenylate kinase" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 15 no BMRB 4193 . "Adenylate kinase" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 16 no BMRB 4350 . "Adenylate kinase from E. coli" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 17 no PDB 1AKE . "Structure Of The Complex Between Adenylate Kinase From Escherichia Coli And The Inhibitor Ap5a Refined At 1.9 Angstroms Resolut" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 18 no PDB 1ANK . "The Closed Conformation Of A Highly Flexible Protein: The Structure Of E. Cloi Adenylate Kinase With Bound Amp And Amppnp" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 19 no PDB 1E4V . "Mutant G10v Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" . . . . . 100.00 214 99.07 99.07 1.50e-149 . . . . 18686 1 20 no PDB 1E4Y . "Mutant P9l Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" . . . . . 100.00 214 98.60 98.60 3.23e-148 . . . . 18686 1 21 no PDB 2ECK . "Structure Of Phosphotransferase" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 22 no PDB 3HPQ . "Crystal Structure Of Wild-Type Adenylate Kinase From E. Coli, In Complex With Ap5a" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 23 no PDB 3HPR . "Crystal Structure Of V148g Adenylate Kinase From E. Coli, In Complex With Ap5a" . . . . . 100.00 214 99.07 99.07 1.63e-149 . . . . 18686 1 24 no PDB 3X2S . "Crystal Structure Of Pyrene-conjugated Adenylate Kinase" . . . . . 100.00 214 98.13 98.13 5.12e-148 . . . . 18686 1 25 no PDB 4AKE . "Adenylate Kinase" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 26 no PDB 4JZK . "Crystal Structure Of Adenylate Kinase Of E. Coli With Adp/amp Bound" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 27 no PDB 4X8H . "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant" . . . . . 100.00 214 99.07 99.07 8.37e-150 . . . . 18686 1 28 no PDB 4X8L . "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant In Complex With Inhibitor Ap5a" . . . . . 100.00 214 99.07 99.07 8.37e-150 . . . . 18686 1 29 no PDB 4X8M . "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant" . . . . . 100.00 214 99.07 99.53 1.96e-150 . . . . 18686 1 30 no PDB 4X8O . "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant In Complex With Inhibitor Ap5a" . . . . . 100.00 214 99.07 99.53 1.96e-150 . . . . 18686 1 31 no DBJ BAA14303 . "adenylate kinase [Escherichia coli K-12]" . . . . . 50.00 107 99.07 99.07 6.40e-68 . . . . 18686 1 32 no DBJ BAB33950 . "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 33 no DBJ BAE76253 . "adenylate kinase [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 34 no DBJ BAG76023 . "adenylate kinase [Escherichia coli SE11]" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 35 no DBJ BAI23848 . "adenylate kinase Adk [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 36 no EMBL CAA26840 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 37 no EMBL CAF33430 . "adenylate kinase [Escherichia coli]" . . . . . 71.96 154 99.35 99.35 2.69e-105 . . . . 18686 1 38 no EMBL CAF33431 . "adenylate kinase, partial [Escherichia coli]" . . . . . 71.96 154 99.35 99.35 2.69e-105 . . . . 18686 1 39 no EMBL CAF33432 . "adenylate kinase, partial [Escherichia coli]" . . . . . 71.96 154 99.35 99.35 2.69e-105 . . . . 18686 1 40 no EMBL CAF33433 . "adenylate kinase, partial [Escherichia coli]" . . . . . 71.96 154 99.35 99.35 2.69e-105 . . . . 18686 1 41 no GB AAA23461 . "adk ORF [Escherichia coli]" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 42 no GB AAB40228 . "adenylate kinase [Escherichia coli]" . . . . . 100.00 233 99.53 99.53 4.87e-151 . . . . 18686 1 43 no GB AAC73576 . "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 44 no GB AAG54823 . "adenylate kinase activity; pleiotropic effects on glycerol-3-phosphate acyltransferase activity [Escherichia coli O157:H7 str. " . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 45 no GB AAM94352 . "adenylate kinase [Escherichia coli]" . . . . . 79.91 171 99.42 99.42 6.76e-119 . . . . 18686 1 46 no REF NP_308554 . "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 47 no REF NP_415007 . "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 48 no REF NP_706367 . "adenylate kinase [Shigella flexneri 2a str. 301]" . . . . . 100.00 214 99.07 99.07 1.40e-149 . . . . 18686 1 49 no REF WP_001220233 . "MULTISPECIES: adenylate kinase [Proteobacteria]" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 50 no REF WP_001220235 . "adenylate kinase [Shigella flexneri]" . . . . . 100.00 214 99.07 99.07 1.40e-149 . . . . 18686 1 51 no SP A7ZIN4 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 52 no SP A7ZXD2 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 53 no SP B1IZC0 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 54 no SP B1LJN2 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 1 55 no SP B1XFR1 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18686 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 . 18686 1 2 . ARG . 18686 1 3 . ILE . 18686 1 4 . ILE . 18686 1 5 . LEU . 18686 1 6 . LEU . 18686 1 7 . GLY . 18686 1 8 . ALA . 18686 1 9 . PRO . 18686 1 10 . GLY . 18686 1 11 . ALA . 18686 1 12 . GLY . 18686 1 13 . LYS . 18686 1 14 . GLY . 18686 1 15 . THR . 18686 1 16 . GLN . 18686 1 17 . ALA . 18686 1 18 . GLN . 18686 1 19 . PHE . 18686 1 20 . ILE . 18686 1 21 . MET . 18686 1 22 . GLU . 18686 1 23 . LYS . 18686 1 24 . TYR . 18686 1 25 . GLY . 18686 1 26 . ILE . 18686 1 27 . PRO . 18686 1 28 . GLN . 18686 1 29 . ILE . 18686 1 30 . SER . 18686 1 31 . THR . 18686 1 32 . GLY . 18686 1 33 . ASP . 18686 1 34 . MET . 18686 1 35 . LEU . 18686 1 36 . ARG . 18686 1 37 . ALA . 18686 1 38 . ALA . 18686 1 39 . VAL . 18686 1 40 . LYS . 18686 1 41 . SER . 18686 1 42 . GLY . 18686 1 43 . SER . 18686 1 44 . GLU . 18686 1 45 . LEU . 18686 1 46 . GLY . 18686 1 47 . LYS . 18686 1 48 . GLN . 18686 1 49 . ALA . 18686 1 50 . LYS . 18686 1 51 . ASP . 18686 1 52 . ILE . 18686 1 53 . MET . 18686 1 54 . ASP . 18686 1 55 . ALA . 18686 1 56 . GLY . 18686 1 57 . LYS . 18686 1 58 . LEU . 18686 1 59 . VAL . 18686 1 60 . THR . 18686 1 61 . ASP . 18686 1 62 . GLU . 18686 1 63 . LEU . 18686 1 64 . VAL . 18686 1 65 . ILE . 18686 1 66 . ALA . 18686 1 67 . LEU . 18686 1 68 . VAL . 18686 1 69 . LYS . 18686 1 70 . GLU . 18686 1 71 . ARG . 18686 1 72 . ILE . 18686 1 73 . ALA . 18686 1 74 . GLN . 18686 1 75 . GLU . 18686 1 76 . ASP . 18686 1 77 . CYS . 18686 1 78 . ARG . 18686 1 79 . ASN . 18686 1 80 . GLY . 18686 1 81 . PHE . 18686 1 82 . LEU . 18686 1 83 . LEU . 18686 1 84 . ASP . 18686 1 85 . GLY . 18686 1 86 . PHE . 18686 1 87 . PRO . 18686 1 88 . ARG . 18686 1 89 . THR . 18686 1 90 . ILE . 18686 1 91 . PRO . 18686 1 92 . GLN . 18686 1 93 . ALA . 18686 1 94 . ASP . 18686 1 95 . ALA . 18686 1 96 . MET . 18686 1 97 . LYS . 18686 1 98 . GLU . 18686 1 99 . ALA . 18686 1 100 . GLY . 18686 1 101 . ILE . 18686 1 102 . ASN . 18686 1 103 . VAL . 18686 1 104 . ASP . 18686 1 105 . TYR . 18686 1 106 . VAL . 18686 1 107 . LEU . 18686 1 108 . GLU . 18686 1 109 . PHE . 18686 1 110 . ASP . 18686 1 111 . VAL . 18686 1 112 . PRO . 18686 1 113 . ASP . 18686 1 114 . GLU . 18686 1 115 . LEU . 18686 1 116 . ILE . 18686 1 117 . VAL . 18686 1 118 . ASP . 18686 1 119 . ARG . 18686 1 120 . ILE . 18686 1 121 . VAL . 18686 1 122 . GLY . 18686 1 123 . ARG . 18686 1 124 . ARG . 18686 1 125 . VAL . 18686 1 126 . HIS . 18686 1 127 . ALA . 18686 1 128 . PRO . 18686 1 129 . SER . 18686 1 130 . GLY . 18686 1 131 . ARG . 18686 1 132 . VAL . 18686 1 133 . TYR . 18686 1 134 . HIS . 18686 1 135 . VAL . 18686 1 136 . LYS . 18686 1 137 . PHE . 18686 1 138 . ASN . 18686 1 139 . PRO . 18686 1 140 . PRO . 18686 1 141 . LYS . 18686 1 142 . VAL . 18686 1 143 . GLU . 18686 1 144 . GLY . 18686 1 145 . LYS . 18686 1 146 . ASP . 18686 1 147 . ASP . 18686 1 148 . VAL . 18686 1 149 . THR . 18686 1 150 . GLY . 18686 1 151 . GLU . 18686 1 152 . GLU . 18686 1 153 . LEU . 18686 1 154 . THR . 18686 1 155 . THR . 18686 1 156 . ARG . 18686 1 157 . LYS . 18686 1 158 . ASP . 18686 1 159 . ASP . 18686 1 160 . GLN . 18686 1 161 . GLU . 18686 1 162 . GLU . 18686 1 163 . THR . 18686 1 164 . VAL . 18686 1 165 . ARG . 18686 1 166 . LYS . 18686 1 167 . ARG . 18686 1 168 . LEU . 18686 1 169 . VAL . 18686 1 170 . ALA . 18686 1 171 . TYR . 18686 1 172 . HIS . 18686 1 173 . GLN . 18686 1 174 . MET . 18686 1 175 . THR . 18686 1 176 . ALA . 18686 1 177 . PRO . 18686 1 178 . LEU . 18686 1 179 . ILE . 18686 1 180 . GLY . 18686 1 181 . TYR . 18686 1 182 . TYR . 18686 1 183 . SER . 18686 1 184 . LYS . 18686 1 185 . GLU . 18686 1 186 . ALA . 18686 1 187 . GLU . 18686 1 188 . ALA . 18686 1 189 . GLY . 18686 1 190 . ASN . 18686 1 191 . THR . 18686 1 192 . LYS . 18686 1 193 . TYR . 18686 1 194 . ALA . 18686 1 195 . LYS . 18686 1 196 . VAL . 18686 1 197 . ASP . 18686 1 198 . GLY . 18686 1 199 . THR . 18686 1 200 . LYS . 18686 1 201 . PRO . 18686 1 202 . VAL . 18686 1 203 . ALA . 18686 1 204 . GLU . 18686 1 205 . VAL . 18686 1 206 . ARG . 18686 1 207 . ALA . 18686 1 208 . ASP . 18686 1 209 . LEU . 18686 1 210 . GLU . 18686 1 211 . LYS . 18686 1 212 . ILE . 18686 1 213 . LEU . 18686 1 214 . GLY . 18686 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 18686 1 . ARG 2 2 18686 1 . ILE 3 3 18686 1 . ILE 4 4 18686 1 . LEU 5 5 18686 1 . LEU 6 6 18686 1 . GLY 7 7 18686 1 . ALA 8 8 18686 1 . PRO 9 9 18686 1 . GLY 10 10 18686 1 . ALA 11 11 18686 1 . GLY 12 12 18686 1 . LYS 13 13 18686 1 . GLY 14 14 18686 1 . THR 15 15 18686 1 . GLN 16 16 18686 1 . ALA 17 17 18686 1 . GLN 18 18 18686 1 . PHE 19 19 18686 1 . ILE 20 20 18686 1 . MET 21 21 18686 1 . GLU 22 22 18686 1 . LYS 23 23 18686 1 . TYR 24 24 18686 1 . GLY 25 25 18686 1 . ILE 26 26 18686 1 . PRO 27 27 18686 1 . GLN 28 28 18686 1 . ILE 29 29 18686 1 . SER 30 30 18686 1 . THR 31 31 18686 1 . GLY 32 32 18686 1 . ASP 33 33 18686 1 . MET 34 34 18686 1 . LEU 35 35 18686 1 . ARG 36 36 18686 1 . ALA 37 37 18686 1 . ALA 38 38 18686 1 . VAL 39 39 18686 1 . LYS 40 40 18686 1 . SER 41 41 18686 1 . GLY 42 42 18686 1 . SER 43 43 18686 1 . GLU 44 44 18686 1 . LEU 45 45 18686 1 . GLY 46 46 18686 1 . LYS 47 47 18686 1 . GLN 48 48 18686 1 . ALA 49 49 18686 1 . LYS 50 50 18686 1 . ASP 51 51 18686 1 . ILE 52 52 18686 1 . MET 53 53 18686 1 . ASP 54 54 18686 1 . ALA 55 55 18686 1 . GLY 56 56 18686 1 . LYS 57 57 18686 1 . LEU 58 58 18686 1 . VAL 59 59 18686 1 . THR 60 60 18686 1 . ASP 61 61 18686 1 . GLU 62 62 18686 1 . LEU 63 63 18686 1 . VAL 64 64 18686 1 . ILE 65 65 18686 1 . ALA 66 66 18686 1 . LEU 67 67 18686 1 . VAL 68 68 18686 1 . LYS 69 69 18686 1 . GLU 70 70 18686 1 . ARG 71 71 18686 1 . ILE 72 72 18686 1 . ALA 73 73 18686 1 . GLN 74 74 18686 1 . GLU 75 75 18686 1 . ASP 76 76 18686 1 . CYS 77 77 18686 1 . ARG 78 78 18686 1 . ASN 79 79 18686 1 . GLY 80 80 18686 1 . PHE 81 81 18686 1 . LEU 82 82 18686 1 . LEU 83 83 18686 1 . ASP 84 84 18686 1 . GLY 85 85 18686 1 . PHE 86 86 18686 1 . PRO 87 87 18686 1 . ARG 88 88 18686 1 . THR 89 89 18686 1 . ILE 90 90 18686 1 . PRO 91 91 18686 1 . GLN 92 92 18686 1 . ALA 93 93 18686 1 . ASP 94 94 18686 1 . ALA 95 95 18686 1 . MET 96 96 18686 1 . LYS 97 97 18686 1 . GLU 98 98 18686 1 . ALA 99 99 18686 1 . GLY 100 100 18686 1 . ILE 101 101 18686 1 . ASN 102 102 18686 1 . VAL 103 103 18686 1 . ASP 104 104 18686 1 . TYR 105 105 18686 1 . VAL 106 106 18686 1 . LEU 107 107 18686 1 . GLU 108 108 18686 1 . PHE 109 109 18686 1 . ASP 110 110 18686 1 . VAL 111 111 18686 1 . PRO 112 112 18686 1 . ASP 113 113 18686 1 . GLU 114 114 18686 1 . LEU 115 115 18686 1 . ILE 116 116 18686 1 . VAL 117 117 18686 1 . ASP 118 118 18686 1 . ARG 119 119 18686 1 . ILE 120 120 18686 1 . VAL 121 121 18686 1 . GLY 122 122 18686 1 . ARG 123 123 18686 1 . ARG 124 124 18686 1 . VAL 125 125 18686 1 . HIS 126 126 18686 1 . ALA 127 127 18686 1 . PRO 128 128 18686 1 . SER 129 129 18686 1 . GLY 130 130 18686 1 . ARG 131 131 18686 1 . VAL 132 132 18686 1 . TYR 133 133 18686 1 . HIS 134 134 18686 1 . VAL 135 135 18686 1 . LYS 136 136 18686 1 . PHE 137 137 18686 1 . ASN 138 138 18686 1 . PRO 139 139 18686 1 . PRO 140 140 18686 1 . LYS 141 141 18686 1 . VAL 142 142 18686 1 . GLU 143 143 18686 1 . GLY 144 144 18686 1 . LYS 145 145 18686 1 . ASP 146 146 18686 1 . ASP 147 147 18686 1 . VAL 148 148 18686 1 . THR 149 149 18686 1 . GLY 150 150 18686 1 . GLU 151 151 18686 1 . GLU 152 152 18686 1 . LEU 153 153 18686 1 . THR 154 154 18686 1 . THR 155 155 18686 1 . ARG 156 156 18686 1 . LYS 157 157 18686 1 . ASP 158 158 18686 1 . ASP 159 159 18686 1 . GLN 160 160 18686 1 . GLU 161 161 18686 1 . GLU 162 162 18686 1 . THR 163 163 18686 1 . VAL 164 164 18686 1 . ARG 165 165 18686 1 . LYS 166 166 18686 1 . ARG 167 167 18686 1 . LEU 168 168 18686 1 . VAL 169 169 18686 1 . ALA 170 170 18686 1 . TYR 171 171 18686 1 . HIS 172 172 18686 1 . GLN 173 173 18686 1 . MET 174 174 18686 1 . THR 175 175 18686 1 . ALA 176 176 18686 1 . PRO 177 177 18686 1 . LEU 178 178 18686 1 . ILE 179 179 18686 1 . GLY 180 180 18686 1 . TYR 181 181 18686 1 . TYR 182 182 18686 1 . SER 183 183 18686 1 . LYS 184 184 18686 1 . GLU 185 185 18686 1 . ALA 186 186 18686 1 . GLU 187 187 18686 1 . ALA 188 188 18686 1 . GLY 189 189 18686 1 . ASN 190 190 18686 1 . THR 191 191 18686 1 . LYS 192 192 18686 1 . TYR 193 193 18686 1 . ALA 194 194 18686 1 . LYS 195 195 18686 1 . VAL 196 196 18686 1 . ASP 197 197 18686 1 . GLY 198 198 18686 1 . THR 199 199 18686 1 . LYS 200 200 18686 1 . PRO 201 201 18686 1 . VAL 202 202 18686 1 . ALA 203 203 18686 1 . GLU 204 204 18686 1 . VAL 205 205 18686 1 . ARG 206 206 18686 1 . ALA 207 207 18686 1 . ASP 208 208 18686 1 . LEU 209 209 18686 1 . GLU 210 210 18686 1 . LYS 211 211 18686 1 . ILE 212 212 18686 1 . LEU 213 213 18686 1 . GLY 214 214 18686 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 18686 _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 $adenylate_kinase . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 18686 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 18686 _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 $adenylate_kinase . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . peT . . . . . . 18686 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18686 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'E. coli Adenylate kinase' _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 'adenylate kinase' '[U-100% 15N]' . . 1 $adenylate_kinase . . 1 . . mM . . . . 18686 1 stop_ save_ save_Sample_2 _Sample.Sf_category sample _Sample.Sf_framecode Sample_2 _Sample.Entry_ID 18686 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'E. coli adenylate kinase E170A mutant' _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 'adenylate kinase' '[U-100% 15N]' . . 1 $adenylate_kinase . . 1 . . mM . . . . 18686 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18686 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'E. coli adenylate kinase with 0.35 M TMAO' _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 'adenylate kinase' '[U-100% 15N]' . . 1 $adenylate_kinase . . 1 . . mM . . . . 18686 3 2 TMAO 'natural abundance' . . . . . . 0.35 . . mM . . . . 18686 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18686 _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 7.0 . pH 18686 1 pressure 1 . atm 18686 1 temperature 273 . K 18686 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18686 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18686 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18686 1 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 18686 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 18686 _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 DRX . 600 . . . 18686 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 18686 _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 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18686 1 2 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18686 1 3 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $Sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18686 1 4 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $Sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18686 1 5 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18686 1 6 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18686 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18686 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 18686 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . . . . . 18686 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . . . . . 18686 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 18686 _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 3 '2D 1H-15N HSQC' . . . 18686 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 ARG H H 1 9.61 . . . . . . . 2 ARG H . 18686 1 2 . 1 1 2 2 ARG N N 15 124.52 . . . . . . . 2 ARG N . 18686 1 3 . 1 1 3 3 ILE H H 1 8.58 . . . . . . . 3 ILE H . 18686 1 4 . 1 1 3 3 ILE N N 15 121.7 . . . . . . . 3 ILE N . 18686 1 5 . 1 1 4 4 ILE H H 1 8.6 . . . . . . . 4 ILE H . 18686 1 6 . 1 1 4 4 ILE N N 15 123.01 . . . . . . . 4 ILE N . 18686 1 7 . 1 1 5 5 LEU H H 1 8.07 . . . . . . . 5 LEU H . 18686 1 8 . 1 1 5 5 LEU N N 15 125.81 . . . . . . . 5 LEU N . 18686 1 9 . 1 1 6 6 LEU H H 1 9.45 . . . . . . . 6 LEU H . 18686 1 10 . 1 1 6 6 LEU N N 15 126.01 . . . . . . . 6 LEU N . 18686 1 11 . 1 1 7 7 GLY H H 1 8.06 . . . . . . . 7 GLY H . 18686 1 12 . 1 1 7 7 GLY N N 15 105.46 . . . . . . . 7 GLY N . 18686 1 13 . 1 1 8 8 ALA H H 1 9.26 . . . . . . . 8 ALA H . 18686 1 14 . 1 1 8 8 ALA N N 15 123.78 . . . . . . . 8 ALA N . 18686 1 15 . 1 1 10 10 GLY H H 1 8.32 . . . . . . . 10 GLY H . 18686 1 16 . 1 1 10 10 GLY N N 15 108.75 . . . . . . . 10 GLY N . 18686 1 17 . 1 1 13 13 LYS H H 1 8.1 . . . . . . . 13 LYS H . 18686 1 18 . 1 1 13 13 LYS N N 15 117.88 . . . . . . . 13 LYS N . 18686 1 19 . 1 1 16 16 GLN H H 1 6.98 . . . . . . . 16 GLN H . 18686 1 20 . 1 1 16 16 GLN N N 15 114.7 . . . . . . . 16 GLN N . 18686 1 21 . 1 1 17 17 ALA H H 1 8.03 . . . . . . . 17 ALA H . 18686 1 22 . 1 1 17 17 ALA N N 15 119.6 . . . . . . . 17 ALA N . 18686 1 23 . 1 1 18 18 GLN H H 1 7.66 . . . . . . . 18 GLN H . 18686 1 24 . 1 1 18 18 GLN N N 15 111.93 . . . . . . . 18 GLN N . 18686 1 25 . 1 1 19 19 PHE H H 1 6.96 . . . . . . . 19 PHE H . 18686 1 26 . 1 1 19 19 PHE N N 15 115.77 . . . . . . . 19 PHE N . 18686 1 27 . 1 1 20 20 ILE H H 1 7.91 . . . . . . . 20 ILE H . 18686 1 28 . 1 1 20 20 ILE N N 15 117.06 . . . . . . . 20 ILE N . 18686 1 29 . 1 1 21 21 MET H H 1 8.39 . . . . . . . 21 MET H . 18686 1 30 . 1 1 21 21 MET N N 15 115.24 . . . . . . . 21 MET N . 18686 1 31 . 1 1 22 22 GLU H H 1 7.83 . . . . . . . 22 GLU H . 18686 1 32 . 1 1 22 22 GLU N N 15 114.41 . . . . . . . 22 GLU N . 18686 1 33 . 1 1 24 24 TYR H H 1 7.67 . . . . . . . 24 TYR H . 18686 1 34 . 1 1 24 24 TYR N N 15 109.43 . . . . . . . 24 TYR N . 18686 1 35 . 1 1 25 25 GLY H H 1 7.7 . . . . . . . 25 GLY H . 18686 1 36 . 1 1 25 25 GLY N N 15 108.58 . . . . . . . 25 GLY N . 18686 1 37 . 1 1 26 26 ILE H H 1 7.31 . . . . . . . 26 ILE H . 18686 1 38 . 1 1 26 26 ILE N N 15 108.29 . . . . . . . 26 ILE N . 18686 1 39 . 1 1 28 28 GLN H H 1 8.27 . . . . . . . 28 GLN H . 18686 1 40 . 1 1 28 28 GLN N N 15 116.03 . . . . . . . 28 GLN N . 18686 1 41 . 1 1 29 29 ILE H H 1 9.34 . . . . . . . 29 ILE H . 18686 1 42 . 1 1 29 29 ILE N N 15 123.99 . . . . . . . 29 ILE N . 18686 1 43 . 1 1 30 30 SER H H 1 8.26 . . . . . . . 30 SER H . 18686 1 44 . 1 1 30 30 SER N N 15 117.04 . . . . . . . 30 SER N . 18686 1 45 . 1 1 32 32 GLY H H 1 8.68 . . . . . . . 32 GLY H . 18686 1 46 . 1 1 32 32 GLY N N 15 107.11 . . . . . . . 32 GLY N . 18686 1 47 . 1 1 33 33 ASP H H 1 7.44 . . . . . . . 33 ASP H . 18686 1 48 . 1 1 33 33 ASP N N 15 118.54 . . . . . . . 33 ASP N . 18686 1 49 . 1 1 34 34 MET H H 1 8.15 . . . . . . . 34 MET H . 18686 1 50 . 1 1 34 34 MET N N 15 117.47 . . . . . . . 34 MET N . 18686 1 51 . 1 1 35 35 LEU H H 1 8.4 . . . . . . . 35 LEU H . 18686 1 52 . 1 1 35 35 LEU N N 15 118.44 . . . . . . . 35 LEU N . 18686 1 53 . 1 1 36 36 ARG H H 1 7.67 . . . . . . . 36 ARG H . 18686 1 54 . 1 1 36 36 ARG N N 15 114.78 . . . . . . . 36 ARG N . 18686 1 55 . 1 1 37 37 ALA H H 1 8.01 . . . . . . . 37 ALA H . 18686 1 56 . 1 1 37 37 ALA N N 15 117.23 . . . . . . . 37 ALA N . 18686 1 57 . 1 1 38 38 ALA H H 1 8.08 . . . . . . . 38 ALA H . 18686 1 58 . 1 1 38 38 ALA N N 15 118.98 . . . . . . . 38 ALA N . 18686 1 59 . 1 1 39 39 VAL H H 1 8.05 . . . . . . . 39 VAL H . 18686 1 60 . 1 1 39 39 VAL N N 15 113.83 . . . . . . . 39 VAL N . 18686 1 61 . 1 1 40 40 LYS H H 1 7.66 . . . . . . . 40 LYS H . 18686 1 62 . 1 1 40 40 LYS N N 15 116.25 . . . . . . . 40 LYS N . 18686 1 63 . 1 1 41 41 SER H H 1 7.9 . . . . . . . 41 SER H . 18686 1 64 . 1 1 41 41 SER N N 15 110.66 . . . . . . . 41 SER N . 18686 1 65 . 1 1 42 42 GLY H H 1 7.89 . . . . . . . 42 GLY H . 18686 1 66 . 1 1 42 42 GLY N N 15 106.84 . . . . . . . 42 GLY N . 18686 1 67 . 1 1 43 43 SER H H 1 7.85 . . . . . . . 43 SER H . 18686 1 68 . 1 1 43 43 SER N N 15 112.48 . . . . . . . 43 SER N . 18686 1 69 . 1 1 44 44 GLU H H 1 8.95 . . . . . . . 44 GLU H . 18686 1 70 . 1 1 44 44 GLU N N 15 119.82 . . . . . . . 44 GLU N . 18686 1 71 . 1 1 45 45 LEU H H 1 8.47 . . . . . . . 45 LEU H . 18686 1 72 . 1 1 45 45 LEU N N 15 116.34 . . . . . . . 45 LEU N . 18686 1 73 . 1 1 46 46 GLY H H 1 8.1 . . . . . . . 46 GLY H . 18686 1 74 . 1 1 46 46 GLY N N 15 105.03 . . . . . . . 46 GLY N . 18686 1 75 . 1 1 47 47 LYS H H 1 8.36 . . . . . . . 47 LYS H . 18686 1 76 . 1 1 47 47 LYS N N 15 119.32 . . . . . . . 47 LYS N . 18686 1 77 . 1 1 48 48 GLN H H 1 7.58 . . . . . . . 48 GLN H . 18686 1 78 . 1 1 48 48 GLN N N 15 115.78 . . . . . . . 48 GLN N . 18686 1 79 . 1 1 49 49 ALA H H 1 8.32 . . . . . . . 49 ALA H . 18686 1 80 . 1 1 49 49 ALA N N 15 117.74 . . . . . . . 49 ALA N . 18686 1 81 . 1 1 50 50 LYS H H 1 8.43 . . . . . . . 50 LYS H . 18686 1 82 . 1 1 50 50 LYS N N 15 116.68 . . . . . . . 50 LYS N . 18686 1 83 . 1 1 51 51 ASP H H 1 7.97 . . . . . . . 51 ASP H . 18686 1 84 . 1 1 51 51 ASP N N 15 115.45 . . . . . . . 51 ASP N . 18686 1 85 . 1 1 52 52 ILE H H 1 7.55 . . . . . . . 52 ILE H . 18686 1 86 . 1 1 52 52 ILE N N 15 117.99 . . . . . . . 52 ILE N . 18686 1 87 . 1 1 53 53 MET H H 1 8.37 . . . . . . . 53 MET H . 18686 1 88 . 1 1 53 53 MET N N 15 116.4 . . . . . . . 53 MET N . 18686 1 89 . 1 1 54 54 ASP H H 1 9.25 . . . . . . . 54 ASP H . 18686 1 90 . 1 1 54 54 ASP N N 15 119.21 . . . . . . . 54 ASP N . 18686 1 91 . 1 1 55 55 ALA H H 1 7.29 . . . . . . . 55 ALA H . 18686 1 92 . 1 1 55 55 ALA N N 15 116.84 . . . . . . . 55 ALA N . 18686 1 93 . 1 1 56 56 GLY H H 1 8.02 . . . . . . . 56 GLY H . 18686 1 94 . 1 1 56 56 GLY N N 15 104.76 . . . . . . . 56 GLY N . 18686 1 95 . 1 1 57 57 LYS H H 1 7.52 . . . . . . . 57 LYS H . 18686 1 96 . 1 1 57 57 LYS N N 15 116.4 . . . . . . . 57 LYS N . 18686 1 97 . 1 1 58 58 LEU H H 1 7.89 . . . . . . . 58 LEU H . 18686 1 98 . 1 1 58 58 LEU N N 15 116.4 . . . . . . . 58 LEU N . 18686 1 99 . 1 1 59 59 VAL H H 1 8.29 . . . . . . . 59 VAL H . 18686 1 100 . 1 1 59 59 VAL N N 15 118.63 . . . . . . . 59 VAL N . 18686 1 101 . 1 1 60 60 THR H H 1 7.06 . . . . . . . 60 THR H . 18686 1 102 . 1 1 60 60 THR N N 15 113.74 . . . . . . . 60 THR N . 18686 1 103 . 1 1 61 61 ASP H H 1 8.92 . . . . . . . 61 ASP H . 18686 1 104 . 1 1 61 61 ASP N N 15 118.93 . . . . . . . 61 ASP N . 18686 1 105 . 1 1 62 62 GLU H H 1 8.74 . . . . . . . 62 GLU H . 18686 1 106 . 1 1 62 62 GLU N N 15 114.26 . . . . . . . 62 GLU N . 18686 1 107 . 1 1 63 63 LEU H H 1 7.45 . . . . . . . 63 LEU H . 18686 1 108 . 1 1 63 63 LEU N N 15 119.49 . . . . . . . 63 LEU N . 18686 1 109 . 1 1 64 64 VAL H H 1 7.93 . . . . . . . 64 VAL H . 18686 1 110 . 1 1 64 64 VAL N N 15 115.56 . . . . . . . 64 VAL N . 18686 1 111 . 1 1 65 65 ILE H H 1 8.36 . . . . . . . 65 ILE H . 18686 1 112 . 1 1 65 65 ILE N N 15 115.99 . . . . . . . 65 ILE N . 18686 1 113 . 1 1 66 66 ALA H H 1 7.57 . . . . . . . 66 ALA H . 18686 1 114 . 1 1 66 66 ALA N N 15 119.57 . . . . . . . 66 ALA N . 18686 1 115 . 1 1 67 67 LEU H H 1 8.27 . . . . . . . 67 LEU H . 18686 1 116 . 1 1 67 67 LEU N N 15 116.94 . . . . . . . 67 LEU N . 18686 1 117 . 1 1 68 68 VAL H H 1 8.51 . . . . . . . 68 VAL H . 18686 1 118 . 1 1 68 68 VAL N N 15 120.17 . . . . . . . 68 VAL N . 18686 1 119 . 1 1 69 69 LYS H H 1 8.35 . . . . . . . 69 LYS H . 18686 1 120 . 1 1 69 69 LYS N N 15 115.69 . . . . . . . 69 LYS N . 18686 1 121 . 1 1 70 70 GLU H H 1 7.48 . . . . . . . 70 GLU H . 18686 1 122 . 1 1 70 70 GLU N N 15 114.27 . . . . . . . 70 GLU N . 18686 1 123 . 1 1 71 71 ARG H H 1 8.19 . . . . . . . 71 ARG H . 18686 1 124 . 1 1 71 71 ARG N N 15 118.31 . . . . . . . 71 ARG N . 18686 1 125 . 1 1 72 72 ILE H H 1 8.21 . . . . . . . 72 ILE H . 18686 1 126 . 1 1 72 72 ILE N N 15 107.71 . . . . . . . 72 ILE N . 18686 1 127 . 1 1 73 73 ALA H H 1 7.06 . . . . . . . 73 ALA H . 18686 1 128 . 1 1 73 73 ALA N N 15 119.46 . . . . . . . 73 ALA N . 18686 1 129 . 1 1 74 74 GLN H H 1 7.25 . . . . . . . 74 GLN H . 18686 1 130 . 1 1 74 74 GLN N N 15 113.84 . . . . . . . 74 GLN N . 18686 1 131 . 1 1 75 75 GLU H H 1 8.98 . . . . . . . 75 GLU H . 18686 1 132 . 1 1 75 75 GLU N N 15 119.26 . . . . . . . 75 GLU N . 18686 1 133 . 1 1 76 76 ASP H H 1 8.49 . . . . . . . 76 ASP H . 18686 1 134 . 1 1 76 76 ASP N N 15 114.15 . . . . . . . 76 ASP N . 18686 1 135 . 1 1 77 77 CYS H H 1 7.73 . . . . . . . 77 CYS H . 18686 1 136 . 1 1 77 77 CYS N N 15 115.17 . . . . . . . 77 CYS N . 18686 1 137 . 1 1 78 78 ARG H H 1 7.68 . . . . . . . 78 ARG H . 18686 1 138 . 1 1 78 78 ARG N N 15 119.65 . . . . . . . 78 ARG N . 18686 1 139 . 1 1 79 79 ASN H H 1 8.93 . . . . . . . 79 ASN H . 18686 1 140 . 1 1 79 79 ASN N N 15 111.99 . . . . . . . 79 ASN N . 18686 1 141 . 1 1 80 80 GLY H H 1 7.69 . . . . . . . 80 GLY H . 18686 1 142 . 1 1 80 80 GLY N N 15 105.92 . . . . . . . 80 GLY N . 18686 1 143 . 1 1 81 81 PHE H H 1 7.44 . . . . . . . 81 PHE H . 18686 1 144 . 1 1 81 81 PHE N N 15 105.52 . . . . . . . 81 PHE N . 18686 1 145 . 1 1 82 82 LEU H H 1 8.85 . . . . . . . 82 LEU H . 18686 1 146 . 1 1 82 82 LEU N N 15 119.4 . . . . . . . 82 LEU N . 18686 1 147 . 1 1 83 83 LEU H H 1 9.49 . . . . . . . 83 LEU H . 18686 1 148 . 1 1 83 83 LEU N N 15 124.97 . . . . . . . 83 LEU N . 18686 1 149 . 1 1 84 84 ASP H H 1 8.71 . . . . . . . 84 ASP H . 18686 1 150 . 1 1 84 84 ASP N N 15 121.29 . . . . . . . 84 ASP N . 18686 1 151 . 1 1 85 85 GLY H H 1 8.96 . . . . . . . 85 GLY H . 18686 1 152 . 1 1 85 85 GLY N N 15 110.2 . . . . . . . 85 GLY N . 18686 1 153 . 1 1 86 86 PHE H H 1 7.37 . . . . . . . 86 PHE H . 18686 1 154 . 1 1 86 86 PHE N N 15 117.11 . . . . . . . 86 PHE N . 18686 1 155 . 1 1 88 88 ARG H H 1 8.62 . . . . . . . 88 ARG H . 18686 1 156 . 1 1 88 88 ARG N N 15 111.49 . . . . . . . 88 ARG N . 18686 1 157 . 1 1 89 89 THR H H 1 7.12 . . . . . . . 89 THR H . 18686 1 158 . 1 1 89 89 THR N N 15 104.28 . . . . . . . 89 THR N . 18686 1 159 . 1 1 90 90 ILE H H 1 9.02 . . . . . . . 90 ILE H . 18686 1 160 . 1 1 90 90 ILE N N 15 118.59 . . . . . . . 90 ILE N . 18686 1 161 . 1 1 92 92 GLN H H 1 7.28 . . . . . . . 92 GLN H . 18686 1 162 . 1 1 92 92 GLN N N 15 113.54 . . . . . . . 92 GLN N . 18686 1 163 . 1 1 93 93 ALA H H 1 7.73 . . . . . . . 93 ALA H . 18686 1 164 . 1 1 93 93 ALA N N 15 121.94 . . . . . . . 93 ALA N . 18686 1 165 . 1 1 94 94 ASP H H 1 8.79 . . . . . . . 94 ASP H . 18686 1 166 . 1 1 94 94 ASP N N 15 116.55 . . . . . . . 94 ASP N . 18686 1 167 . 1 1 95 95 ALA H H 1 8.1 . . . . . . . 95 ALA H . 18686 1 168 . 1 1 95 95 ALA N N 15 120.08 . . . . . . . 95 ALA N . 18686 1 169 . 1 1 97 97 LYS H H 1 7.56 . . . . . . . 97 LYS H . 18686 1 170 . 1 1 97 97 LYS N N 15 117.85 . . . . . . . 97 LYS N . 18686 1 171 . 1 1 98 98 GLU H H 1 8.46 . . . . . . . 98 GLU H . 18686 1 172 . 1 1 98 98 GLU N N 15 118.41 . . . . . . . 98 GLU N . 18686 1 173 . 1 1 99 99 ALA H H 1 7.57 . . . . . . . 99 ALA H . 18686 1 174 . 1 1 99 99 ALA N N 15 115.77 . . . . . . . 99 ALA N . 18686 1 175 . 1 1 100 100 GLY H H 1 7.86 . . . . . . . 100 GLY H . 18686 1 176 . 1 1 100 100 GLY N N 15 103.63 . . . . . . . 100 GLY N . 18686 1 177 . 1 1 101 101 ILE H H 1 8.12 . . . . . . . 101 ILE H . 18686 1 178 . 1 1 101 101 ILE N N 15 119.18 . . . . . . . 101 ILE N . 18686 1 179 . 1 1 102 102 ASN H H 1 7.89 . . . . . . . 102 ASN H . 18686 1 180 . 1 1 102 102 ASN N N 15 120.55 . . . . . . . 102 ASN N . 18686 1 181 . 1 1 103 103 VAL H H 1 8.37 . . . . . . . 103 VAL H . 18686 1 182 . 1 1 103 103 VAL N N 15 110.27 . . . . . . . 103 VAL N . 18686 1 183 . 1 1 104 104 ASP H H 1 8.58 . . . . . . . 104 ASP H . 18686 1 184 . 1 1 104 104 ASP N N 15 122 . . . . . . . 104 ASP N . 18686 1 185 . 1 1 105 105 TYR H H 1 7.62 . . . . . . . 105 TYR H . 18686 1 186 . 1 1 105 105 TYR N N 15 111.37 . . . . . . . 105 TYR N . 18686 1 187 . 1 1 106 106 VAL H H 1 8.98 . . . . . . . 106 VAL H . 18686 1 188 . 1 1 106 106 VAL N N 15 120.5 . . . . . . . 106 VAL N . 18686 1 189 . 1 1 107 107 LEU H H 1 8.9 . . . . . . . 107 LEU H . 18686 1 190 . 1 1 107 107 LEU N N 15 121.51 . . . . . . . 107 LEU N . 18686 1 191 . 1 1 108 108 GLU H H 1 8.81 . . . . . . . 108 GLU H . 18686 1 192 . 1 1 108 108 GLU N N 15 121.7 . . . . . . . 108 GLU N . 18686 1 193 . 1 1 109 109 PHE H H 1 9.25 . . . . . . . 109 PHE H . 18686 1 194 . 1 1 109 109 PHE N N 15 127.81 . . . . . . . 109 PHE N . 18686 1 195 . 1 1 110 110 ASP H H 1 8.72 . . . . . . . 110 ASP H . 18686 1 196 . 1 1 110 110 ASP N N 15 125.85 . . . . . . . 110 ASP N . 18686 1 197 . 1 1 111 111 VAL H H 1 7.37 . . . . . . . 111 VAL H . 18686 1 198 . 1 1 111 111 VAL N N 15 123.05 . . . . . . . 111 VAL N . 18686 1 199 . 1 1 113 113 ASP H H 1 8.87 . . . . . . . 113 ASP H . 18686 1 200 . 1 1 113 113 ASP N N 15 121.19 . . . . . . . 113 ASP N . 18686 1 201 . 1 1 114 114 GLU H H 1 8.98 . . . . . . . 114 GLU H . 18686 1 202 . 1 1 114 114 GLU N N 15 111.51 . . . . . . . 114 GLU N . 18686 1 203 . 1 1 115 115 LEU H H 1 7.1 . . . . . . . 115 LEU H . 18686 1 204 . 1 1 115 115 LEU N N 15 116.21 . . . . . . . 115 LEU N . 18686 1 205 . 1 1 116 116 ILE H H 1 7.41 . . . . . . . 116 ILE H . 18686 1 206 . 1 1 116 116 ILE N N 15 117.91 . . . . . . . 116 ILE N . 18686 1 207 . 1 1 117 117 VAL H H 1 8.32 . . . . . . . 117 VAL H . 18686 1 208 . 1 1 117 117 VAL N N 15 114.1 . . . . . . . 117 VAL N . 18686 1 209 . 1 1 118 118 ASP H H 1 7.77 . . . . . . . 118 ASP H . 18686 1 210 . 1 1 118 118 ASP N N 15 114.26 . . . . . . . 118 ASP N . 18686 1 211 . 1 1 120 120 ILE H H 1 8.02 . . . . . . . 120 ILE H . 18686 1 212 . 1 1 120 120 ILE N N 15 116.19 . . . . . . . 120 ILE N . 18686 1 213 . 1 1 121 121 VAL H H 1 8.95 . . . . . . . 121 VAL H . 18686 1 214 . 1 1 121 121 VAL N N 15 112.26 . . . . . . . 121 VAL N . 18686 1 215 . 1 1 122 122 GLY H H 1 7.38 . . . . . . . 122 GLY H . 18686 1 216 . 1 1 122 122 GLY N N 15 102.94 . . . . . . . 122 GLY N . 18686 1 217 . 1 1 123 123 ARG H H 1 7.65 . . . . . . . 123 ARG H . 18686 1 218 . 1 1 123 123 ARG N N 15 117.68 . . . . . . . 123 ARG N . 18686 1 219 . 1 1 124 124 ARG H H 1 8.84 . . . . . . . 124 ARG H . 18686 1 220 . 1 1 124 124 ARG N N 15 122.6 . . . . . . . 124 ARG N . 18686 1 221 . 1 1 125 125 VAL H H 1 9.3 . . . . . . . 125 VAL H . 18686 1 222 . 1 1 125 125 VAL N N 15 115.23 . . . . . . . 125 VAL N . 18686 1 223 . 1 1 126 126 HIS H H 1 9.18 . . . . . . . 126 HIS H . 18686 1 224 . 1 1 126 126 HIS N N 15 123.88 . . . . . . . 126 HIS N . 18686 1 225 . 1 1 127 127 ALA H H 1 9.05 . . . . . . . 127 ALA H . 18686 1 226 . 1 1 127 127 ALA N N 15 126.69 . . . . . . . 127 ALA N . 18686 1 227 . 1 1 129 129 SER H H 1 6.77 . . . . . . . 129 SER H . 18686 1 228 . 1 1 129 129 SER N N 15 104.48 . . . . . . . 129 SER N . 18686 1 229 . 1 1 130 130 GLY H H 1 8.59 . . . . . . . 130 GLY H . 18686 1 230 . 1 1 130 130 GLY N N 15 110.12 . . . . . . . 130 GLY N . 18686 1 231 . 1 1 131 131 ARG H H 1 8.45 . . . . . . . 131 ARG H . 18686 1 232 . 1 1 131 131 ARG N N 15 119.2 . . . . . . . 131 ARG N . 18686 1 233 . 1 1 133 133 TYR H H 1 9.21 . . . . . . . 133 TYR H . 18686 1 234 . 1 1 133 133 TYR N N 15 121.4 . . . . . . . 133 TYR N . 18686 1 235 . 1 1 134 134 HIS H H 1 8.4 . . . . . . . 134 HIS H . 18686 1 236 . 1 1 134 134 HIS N N 15 117.87 . . . . . . . 134 HIS N . 18686 1 237 . 1 1 135 135 VAL H H 1 8.18 . . . . . . . 135 VAL H . 18686 1 238 . 1 1 135 135 VAL N N 15 117.86 . . . . . . . 135 VAL N . 18686 1 239 . 1 1 136 136 LYS H H 1 9.51 . . . . . . . 136 LYS H . 18686 1 240 . 1 1 136 136 LYS N N 15 116.93 . . . . . . . 136 LYS N . 18686 1 241 . 1 1 137 137 PHE H H 1 8.16 . . . . . . . 137 PHE H . 18686 1 242 . 1 1 137 137 PHE N N 15 113.89 . . . . . . . 137 PHE N . 18686 1 243 . 1 1 138 138 ASN H H 1 8.6 . . . . . . . 138 ASN H . 18686 1 244 . 1 1 138 138 ASN N N 15 111.28 . . . . . . . 138 ASN N . 18686 1 245 . 1 1 141 141 LYS H H 1 10.09 . . . . . . . 141 LYS H . 18686 1 246 . 1 1 141 141 LYS N N 15 121.23 . . . . . . . 141 LYS N . 18686 1 247 . 1 1 142 142 VAL H H 1 8.82 . . . . . . . 142 VAL H . 18686 1 248 . 1 1 142 142 VAL N N 15 117.68 . . . . . . . 142 VAL N . 18686 1 249 . 1 1 143 143 GLU H H 1 8.13 . . . . . . . 143 GLU H . 18686 1 250 . 1 1 143 143 GLU N N 15 122.59 . . . . . . . 143 GLU N . 18686 1 251 . 1 1 144 144 GLY H H 1 8.88 . . . . . . . 144 GLY H . 18686 1 252 . 1 1 144 144 GLY N N 15 108.78 . . . . . . . 144 GLY N . 18686 1 253 . 1 1 145 145 LYS H H 1 7.96 . . . . . . . 145 LYS H . 18686 1 254 . 1 1 145 145 LYS N N 15 116.34 . . . . . . . 145 LYS N . 18686 1 255 . 1 1 146 146 ASP H H 1 9.03 . . . . . . . 146 ASP H . 18686 1 256 . 1 1 146 146 ASP N N 15 116.94 . . . . . . . 146 ASP N . 18686 1 257 . 1 1 147 147 ASP H H 1 7.86 . . . . . . . 147 ASP H . 18686 1 258 . 1 1 147 147 ASP N N 15 124.13 . . . . . . . 147 ASP N . 18686 1 259 . 1 1 148 148 VAL H H 1 6.33 . . . . . . . 148 VAL H . 18686 1 260 . 1 1 148 148 VAL N N 15 111.99 . . . . . . . 148 VAL N . 18686 1 261 . 1 1 149 149 THR H H 1 7.46 . . . . . . . 149 THR H . 18686 1 262 . 1 1 149 149 THR N N 15 102.5 . . . . . . . 149 THR N . 18686 1 263 . 1 1 150 150 GLY H H 1 7.85 . . . . . . . 150 GLY H . 18686 1 264 . 1 1 150 150 GLY N N 15 108.13 . . . . . . . 150 GLY N . 18686 1 265 . 1 1 151 151 GLU H H 1 7.65 . . . . . . . 151 GLU H . 18686 1 266 . 1 1 151 151 GLU N N 15 115.67 . . . . . . . 151 GLU N . 18686 1 267 . 1 1 152 152 GLU H H 1 8.67 . . . . . . . 152 GLU H . 18686 1 268 . 1 1 152 152 GLU N N 15 116.63 . . . . . . . 152 GLU N . 18686 1 269 . 1 1 153 153 LEU H H 1 7.89 . . . . . . . 153 LEU H . 18686 1 270 . 1 1 153 153 LEU N N 15 117.95 . . . . . . . 153 LEU N . 18686 1 271 . 1 1 154 154 THR H H 1 9.3 . . . . . . . 154 THR H . 18686 1 272 . 1 1 154 154 THR N N 15 111.33 . . . . . . . 154 THR N . 18686 1 273 . 1 1 155 155 THR H H 1 8.37 . . . . . . . 155 THR H . 18686 1 274 . 1 1 155 155 THR N N 15 112.86 . . . . . . . 155 THR N . 18686 1 275 . 1 1 156 156 ARG H H 1 9.79 . . . . . . . 156 ARG H . 18686 1 276 . 1 1 156 156 ARG N N 15 124.26 . . . . . . . 156 ARG N . 18686 1 277 . 1 1 157 157 LYS H H 1 8.84 . . . . . . . 157 LYS H . 18686 1 278 . 1 1 157 157 LYS N N 15 122.64 . . . . . . . 157 LYS N . 18686 1 279 . 1 1 158 158 ASP H H 1 8.36 . . . . . . . 158 ASP H . 18686 1 280 . 1 1 158 158 ASP N N 15 111.61 . . . . . . . 158 ASP N . 18686 1 281 . 1 1 159 159 ASP H H 1 7.41 . . . . . . . 159 ASP H . 18686 1 282 . 1 1 159 159 ASP N N 15 113.52 . . . . . . . 159 ASP N . 18686 1 283 . 1 1 160 160 GLN H H 1 7.01 . . . . . . . 160 GLN H . 18686 1 284 . 1 1 160 160 GLN N N 15 114.37 . . . . . . . 160 GLN N . 18686 1 285 . 1 1 161 161 GLU H H 1 9.17 . . . . . . . 161 GLU H . 18686 1 286 . 1 1 161 161 GLU N N 15 121.45 . . . . . . . 161 GLU N . 18686 1 287 . 1 1 162 162 GLU H H 1 9.19 . . . . . . . 162 GLU H . 18686 1 288 . 1 1 162 162 GLU N N 15 113.72 . . . . . . . 162 GLU N . 18686 1 289 . 1 1 163 163 THR H H 1 7.14 . . . . . . . 163 THR H . 18686 1 290 . 1 1 163 163 THR N N 15 112.89 . . . . . . . 163 THR N . 18686 1 291 . 1 1 164 164 VAL H H 1 8.25 . . . . . . . 164 VAL H . 18686 1 292 . 1 1 164 164 VAL N N 15 120.16 . . . . . . . 164 VAL N . 18686 1 293 . 1 1 165 165 ARG H H 1 8.79 . . . . . . . 165 ARG H . 18686 1 294 . 1 1 165 165 ARG N N 15 114.33 . . . . . . . 165 ARG N . 18686 1 295 . 1 1 166 166 LYS H H 1 7.85 . . . . . . . 166 LYS H . 18686 1 296 . 1 1 166 166 LYS N N 15 116.23 . . . . . . . 166 LYS N . 18686 1 297 . 1 1 167 167 ARG H H 1 7.94 . . . . . . . 167 ARG H . 18686 1 298 . 1 1 167 167 ARG N N 15 115.41 . . . . . . . 167 ARG N . 18686 1 299 . 1 1 169 169 VAL H H 1 8.26 . . . . . . . 169 VAL H . 18686 1 300 . 1 1 169 169 VAL N N 15 117.53 . . . . . . . 169 VAL N . 18686 1 301 . 1 1 170 170 ALA H H 1 7.73 . . . . . . . 170 ALA H . 18686 1 302 . 1 1 170 170 ALA N N 15 117.98 . . . . . . . 170 ALA N . 18686 1 303 . 1 1 171 171 TYR H H 1 8.1 . . . . . . . 171 TYR H . 18686 1 304 . 1 1 171 171 TYR N N 15 116.56 . . . . . . . 171 TYR N . 18686 1 305 . 1 1 172 172 HIS H H 1 8.8 . . . . . . . 172 HIS H . 18686 1 306 . 1 1 172 172 HIS N N 15 118.32 . . . . . . . 172 HIS N . 18686 1 307 . 1 1 173 173 GLN H H 1 8.5 . . . . . . . 173 GLN H . 18686 1 308 . 1 1 173 173 GLN N N 15 115.72 . . . . . . . 173 GLN N . 18686 1 309 . 1 1 174 174 MET H H 1 7.61 . . . . . . . 174 MET H . 18686 1 310 . 1 1 174 174 MET N N 15 112.49 . . . . . . . 174 MET N . 18686 1 311 . 1 1 175 175 THR H H 1 8.22 . . . . . . . 175 THR H . 18686 1 312 . 1 1 175 175 THR N N 15 110.64 . . . . . . . 175 THR N . 18686 1 313 . 1 1 176 176 ALA H H 1 8.52 . . . . . . . 176 ALA H . 18686 1 314 . 1 1 176 176 ALA N N 15 123.18 . . . . . . . 176 ALA N . 18686 1 315 . 1 1 178 178 LEU H H 1 6.89 . . . . . . . 178 LEU H . 18686 1 316 . 1 1 178 178 LEU N N 15 116.06 . . . . . . . 178 LEU N . 18686 1 317 . 1 1 179 179 ILE H H 1 8.43 . . . . . . . 179 ILE H . 18686 1 318 . 1 1 179 179 ILE N N 15 118.09 . . . . . . . 179 ILE N . 18686 1 319 . 1 1 180 180 GLY H H 1 7.89 . . . . . . . 180 GLY H . 18686 1 320 . 1 1 180 180 GLY N N 15 104.61 . . . . . . . 180 GLY N . 18686 1 321 . 1 1 181 181 TYR H H 1 7.93 . . . . . . . 181 TYR H . 18686 1 322 . 1 1 181 181 TYR N N 15 120.73 . . . . . . . 181 TYR N . 18686 1 323 . 1 1 182 182 TYR H H 1 8.91 . . . . . . . 182 TYR H . 18686 1 324 . 1 1 182 182 TYR N N 15 115.77 . . . . . . . 182 TYR N . 18686 1 325 . 1 1 183 183 SER H H 1 8.48 . . . . . . . 183 SER H . 18686 1 326 . 1 1 183 183 SER N N 15 114.09 . . . . . . . 183 SER N . 18686 1 327 . 1 1 184 184 LYS H H 1 7.41 . . . . . . . 184 LYS H . 18686 1 328 . 1 1 184 184 LYS N N 15 120.56 . . . . . . . 184 LYS N . 18686 1 329 . 1 1 185 185 GLU H H 1 8 . . . . . . . 185 GLU H . 18686 1 330 . 1 1 185 185 GLU N N 15 117.91 . . . . . . . 185 GLU N . 18686 1 331 . 1 1 187 187 GLU H H 1 7.95 . . . . . . . 187 GLU H . 18686 1 332 . 1 1 187 187 GLU N N 15 119.07 . . . . . . . 187 GLU N . 18686 1 333 . 1 1 188 188 ALA H H 1 7.47 . . . . . . . 188 ALA H . 18686 1 334 . 1 1 188 188 ALA N N 15 115.74 . . . . . . . 188 ALA N . 18686 1 335 . 1 1 189 189 GLY H H 1 7.8 . . . . . . . 189 GLY H . 18686 1 336 . 1 1 189 189 GLY N N 15 102.27 . . . . . . . 189 GLY N . 18686 1 337 . 1 1 190 190 ASN H H 1 8.15 . . . . . . . 190 ASN H . 18686 1 338 . 1 1 190 190 ASN N N 15 114.22 . . . . . . . 190 ASN N . 18686 1 339 . 1 1 191 191 THR H H 1 7.52 . . . . . . . 191 THR H . 18686 1 340 . 1 1 191 191 THR N N 15 110.19 . . . . . . . 191 THR N . 18686 1 341 . 1 1 192 192 LYS H H 1 7.83 . . . . . . . 192 LYS H . 18686 1 342 . 1 1 192 192 LYS N N 15 119.59 . . . . . . . 192 LYS N . 18686 1 343 . 1 1 193 193 TYR H H 1 8.28 . . . . . . . 193 TYR H . 18686 1 344 . 1 1 193 193 TYR N N 15 120.81 . . . . . . . 193 TYR N . 18686 1 345 . 1 1 194 194 ALA H H 1 8.24 . . . . . . . 194 ALA H . 18686 1 346 . 1 1 194 194 ALA N N 15 127.08 . . . . . . . 194 ALA N . 18686 1 347 . 1 1 195 195 LYS H H 1 8.32 . . . . . . . 195 LYS H . 18686 1 348 . 1 1 195 195 LYS N N 15 119.69 . . . . . . . 195 LYS N . 18686 1 349 . 1 1 196 196 VAL H H 1 9.08 . . . . . . . 196 VAL H . 18686 1 350 . 1 1 196 196 VAL N N 15 122.29 . . . . . . . 196 VAL N . 18686 1 351 . 1 1 197 197 ASP H H 1 8.73 . . . . . . . 197 ASP H . 18686 1 352 . 1 1 197 197 ASP N N 15 121.6 . . . . . . . 197 ASP N . 18686 1 353 . 1 1 198 198 GLY H H 1 8.41 . . . . . . . 198 GLY H . 18686 1 354 . 1 1 198 198 GLY N N 15 109.09 . . . . . . . 198 GLY N . 18686 1 355 . 1 1 199 199 THR H H 1 8.65 . . . . . . . 199 THR H . 18686 1 356 . 1 1 199 199 THR N N 15 108.91 . . . . . . . 199 THR N . 18686 1 357 . 1 1 200 200 LYS H H 1 6.56 . . . . . . . 200 LYS H . 18686 1 358 . 1 1 200 200 LYS N N 15 118.65 . . . . . . . 200 LYS N . 18686 1 359 . 1 1 202 202 VAL H H 1 8.44 . . . . . . . 202 VAL H . 18686 1 360 . 1 1 202 202 VAL N N 15 120.47 . . . . . . . 202 VAL N . 18686 1 361 . 1 1 203 203 ALA H H 1 8.83 . . . . . . . 203 ALA H . 18686 1 362 . 1 1 203 203 ALA N N 15 116.58 . . . . . . . 203 ALA N . 18686 1 363 . 1 1 204 204 GLU H H 1 7.39 . . . . . . . 204 GLU H . 18686 1 364 . 1 1 204 204 GLU N N 15 114.82 . . . . . . . 204 GLU N . 18686 1 365 . 1 1 205 205 VAL H H 1 7.84 . . . . . . . 205 VAL H . 18686 1 366 . 1 1 205 205 VAL N N 15 118.11 . . . . . . . 205 VAL N . 18686 1 367 . 1 1 207 207 ALA H H 1 7.22 . . . . . . . 207 ALA H . 18686 1 368 . 1 1 207 207 ALA N N 15 117.42 . . . . . . . 207 ALA N . 18686 1 369 . 1 1 208 208 ASP H H 1 8.25 . . . . . . . 208 ASP H . 18686 1 370 . 1 1 208 208 ASP N N 15 118.33 . . . . . . . 208 ASP N . 18686 1 371 . 1 1 209 209 LEU H H 1 8.52 . . . . . . . 209 LEU H . 18686 1 372 . 1 1 209 209 LEU N N 15 117.59 . . . . . . . 209 LEU N . 18686 1 373 . 1 1 210 210 GLU H H 1 8.45 . . . . . . . 210 GLU H . 18686 1 374 . 1 1 210 210 GLU N N 15 115.97 . . . . . . . 210 GLU N . 18686 1 375 . 1 1 211 211 LYS H H 1 7.65 . . . . . . . 211 LYS H . 18686 1 376 . 1 1 211 211 LYS N N 15 115.82 . . . . . . . 211 LYS N . 18686 1 377 . 1 1 212 212 ILE H H 1 7.58 . . . . . . . 212 ILE H . 18686 1 378 . 1 1 212 212 ILE N N 15 116.31 . . . . . . . 212 ILE N . 18686 1 stop_ save_