data_19090 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19090 _Entry.Title ; Backbone 1H, 15N Chemical Shift Assignments for wild-type Escherichia coli Adenylate Kinase with 20mM ADP and Calcium at 298K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-03-14 _Entry.Accession_date 2013-03-14 _Entry.Last_release_date 2014-12-18 _Entry.Original_release_date 2014-12-18 _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 'Assignments for EAdk in the absence of the magnesium co-factor.' _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 'S. Jordan' Kerns . J . 19090 2 Dorothee Kern . . . 19090 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19090 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 135 19090 '1H chemical shifts' 135 19090 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 . . 2014-12-18 2013-03-14 original author . 19090 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19089 'EADK_CPMG_ADP (20, 25, 30, 40C)' 19090 BMRB 19091 'EADK_CPMG_MgADP (25C)' 19090 BMRB 19092 'EADK_R156K_CPMG_ADP_2 (20C)' 19090 BMRB 19093 'EADK_R156K_CPMG_MgADP (20C)' 19090 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19090 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Catalytic Strategies used by Kinases in Phosphoryl-Transfer Reactions' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 'S. Jordan' Kerns . J . 19090 1 2 Roman Agafonov . V. . 19090 1 3 Young-Jin Cho . . . 19090 1 4 Francesco Pontiggia . . . 19090 1 5 Renee Otten . . . 19090 1 6 Dimitr Pachov . V. . 19090 1 7 Lien Phung . A. . 19090 1 8 Padraig Murphy . N. . 19090 1 9 Vu Thai . . . 19090 1 10 Michael Hagan . F. . 19090 1 11 Dorothee Kern . . . 19090 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 19090 _Assembly.ID 1 _Assembly.Name 'adenylate kinase with ADP' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 'adenylate kinase' 1 $adenylate_kinase_wild_type A . yes native no no . . . 19090 1 2 ADP 2 $entity_ADP B . no native no no . . . 19090 1 3 CA 3 $entity_CA C . no native no no . . . 19090 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_adenylate_kinase_wild_type _Entity.Sf_category entity _Entity.Sf_framecode adenylate_kinase_wild_type _Entity.Entry_ID 19090 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name adenylate_kinase_wild_type _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 EETVRKRLVEYHQMTAPLIG 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 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18683 . adenylate_kinase . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 2 no BMRB 18685 . adenylate_kinase . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 3 no BMRB 18686 . adenylate_kinase . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 19090 1 4 no BMRB 18687 . adenylate_kinase . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 5 no BMRB 19089 . adenylate_kinase_wild_type . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 6 no BMRB 19091 . adenylate_kinase_wild_type . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 7 no BMRB 19092 . adenylate_kinase_R156K_mutant . . . . . 100.00 214 99.53 100.00 4.93e-151 . . . . 19090 1 8 no BMRB 19093 . adenylate_kinase_R156K_mutant . . . . . 100.00 214 99.53 100.00 4.93e-151 . . . . 19090 1 9 no BMRB 25353 . Kinase . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 19090 1 10 no BMRB 25357 . Adenylate_Kinase_Y171W . . . . . 100.00 214 99.53 100.00 3.36e-151 . . . . 19090 1 11 no BMRB 25360 . Adenylate_Kinase_P177A . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 19090 1 12 no BMRB 25361 . Adenylate_Kinase_Y171W . . . . . 100.00 214 99.53 100.00 3.36e-151 . . . . 19090 1 13 no BMRB 25362 . Adenylate_Kinase_Y171W . . . . . 100.00 214 99.53 100.00 3.36e-151 . . . . 19090 1 14 no BMRB 4152 . "Adenylate kinase" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 15 no BMRB 4193 . "Adenylate kinase" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 16 no BMRB 4350 . "Adenylate kinase from E. coli" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 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" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 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" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 19 no PDB 1E4V . "Mutant G10v Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" . . . . . 100.00 214 99.53 99.53 2.77e-150 . . . . 19090 1 20 no PDB 1E4Y . "Mutant P9l Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" . . . . . 100.00 214 99.07 99.07 4.77e-149 . . . . 19090 1 21 no PDB 2ECK . "Structure Of Phosphotransferase" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 22 no PDB 3HPQ . "Crystal Structure Of Wild-Type Adenylate Kinase From E. Coli, In Complex With Ap5a" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 23 no PDB 3HPR . "Crystal Structure Of V148g Adenylate Kinase From E. Coli, In Complex With Ap5a" . . . . . 100.00 214 99.53 99.53 2.63e-150 . . . . 19090 1 24 no PDB 3X2S . "Crystal Structure Of Pyrene-conjugated Adenylate Kinase" . . . . . 100.00 214 98.60 98.60 7.97e-149 . . . . 19090 1 25 no PDB 4AKE . "Adenylate Kinase" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 26 no PDB 4JZK . "Crystal Structure Of Adenylate Kinase Of E. Coli With Adp/amp Bound" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 27 no PDB 4X8H . "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 19090 1 28 no PDB 4X8L . "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant In Complex With Inhibitor Ap5a" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 19090 1 29 no PDB 4X8M . "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant" . . . . . 100.00 214 99.53 100.00 3.36e-151 . . . . 19090 1 30 no PDB 4X8O . "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant In Complex With Inhibitor Ap5a" . . . . . 100.00 214 99.53 100.00 3.36e-151 . . . . 19090 1 31 no DBJ BAA14303 . "adenylate kinase [Escherichia coli K-12]" . . . . . 50.00 107 100.00 100.00 1.16e-68 . . . . 19090 1 32 no DBJ BAB33950 . "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 33 no DBJ BAE76253 . "adenylate kinase [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 34 no DBJ BAG76023 . "adenylate kinase [Escherichia coli SE11]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 35 no DBJ BAI23848 . "adenylate kinase Adk [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 36 no EMBL CAA26840 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 37 no EMBL CAF33430 . "adenylate kinase [Escherichia coli]" . . . . . 71.96 154 100.00 100.00 3.99e-106 . . . . 19090 1 38 no EMBL CAF33431 . "adenylate kinase, partial [Escherichia coli]" . . . . . 71.96 154 100.00 100.00 3.99e-106 . . . . 19090 1 39 no EMBL CAF33432 . "adenylate kinase, partial [Escherichia coli]" . . . . . 71.96 154 100.00 100.00 3.99e-106 . . . . 19090 1 40 no EMBL CAF33433 . "adenylate kinase, partial [Escherichia coli]" . . . . . 71.96 154 100.00 100.00 3.99e-106 . . . . 19090 1 41 no GB AAA23461 . "adk ORF [Escherichia coli]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 42 no GB AAB40228 . "adenylate kinase [Escherichia coli]" . . . . . 100.00 233 100.00 100.00 6.36e-152 . . . . 19090 1 43 no GB AAC73576 . "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 44 no GB AAG54823 . "adenylate kinase activity; pleiotropic effects on glycerol-3-phosphate acyltransferase activity [Escherichia coli O157:H7 str. " . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 45 no GB AAM94352 . "adenylate kinase [Escherichia coli]" . . . . . 79.91 171 100.00 100.00 1.34e-119 . . . . 19090 1 46 no REF NP_308554 . "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 47 no REF NP_415007 . "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 48 no REF NP_706367 . "adenylate kinase [Shigella flexneri 2a str. 301]" . . . . . 100.00 214 99.53 99.53 1.75e-150 . . . . 19090 1 49 no REF WP_001220233 . "MULTISPECIES: adenylate kinase [Proteobacteria]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 50 no REF WP_001220235 . "adenylate kinase [Shigella flexneri]" . . . . . 100.00 214 99.53 99.53 1.75e-150 . . . . 19090 1 51 no SP A7ZIN4 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 52 no SP A7ZXD2 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 53 no SP B1IZC0 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 54 no SP B1LJN2 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 1 55 no SP B1XFR1 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 19090 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 . 19090 1 2 . ARG . 19090 1 3 . ILE . 19090 1 4 . ILE . 19090 1 5 . LEU . 19090 1 6 . LEU . 19090 1 7 . GLY . 19090 1 8 . ALA . 19090 1 9 . PRO . 19090 1 10 . GLY . 19090 1 11 . ALA . 19090 1 12 . GLY . 19090 1 13 . LYS . 19090 1 14 . GLY . 19090 1 15 . THR . 19090 1 16 . GLN . 19090 1 17 . ALA . 19090 1 18 . GLN . 19090 1 19 . PHE . 19090 1 20 . ILE . 19090 1 21 . MET . 19090 1 22 . GLU . 19090 1 23 . LYS . 19090 1 24 . TYR . 19090 1 25 . GLY . 19090 1 26 . ILE . 19090 1 27 . PRO . 19090 1 28 . GLN . 19090 1 29 . ILE . 19090 1 30 . SER . 19090 1 31 . THR . 19090 1 32 . GLY . 19090 1 33 . ASP . 19090 1 34 . MET . 19090 1 35 . LEU . 19090 1 36 . ARG . 19090 1 37 . ALA . 19090 1 38 . ALA . 19090 1 39 . VAL . 19090 1 40 . LYS . 19090 1 41 . SER . 19090 1 42 . GLY . 19090 1 43 . SER . 19090 1 44 . GLU . 19090 1 45 . LEU . 19090 1 46 . GLY . 19090 1 47 . LYS . 19090 1 48 . GLN . 19090 1 49 . ALA . 19090 1 50 . LYS . 19090 1 51 . ASP . 19090 1 52 . ILE . 19090 1 53 . MET . 19090 1 54 . ASP . 19090 1 55 . ALA . 19090 1 56 . GLY . 19090 1 57 . LYS . 19090 1 58 . LEU . 19090 1 59 . VAL . 19090 1 60 . THR . 19090 1 61 . ASP . 19090 1 62 . GLU . 19090 1 63 . LEU . 19090 1 64 . VAL . 19090 1 65 . ILE . 19090 1 66 . ALA . 19090 1 67 . LEU . 19090 1 68 . VAL . 19090 1 69 . LYS . 19090 1 70 . GLU . 19090 1 71 . ARG . 19090 1 72 . ILE . 19090 1 73 . ALA . 19090 1 74 . GLN . 19090 1 75 . GLU . 19090 1 76 . ASP . 19090 1 77 . CYS . 19090 1 78 . ARG . 19090 1 79 . ASN . 19090 1 80 . GLY . 19090 1 81 . PHE . 19090 1 82 . LEU . 19090 1 83 . LEU . 19090 1 84 . ASP . 19090 1 85 . GLY . 19090 1 86 . PHE . 19090 1 87 . PRO . 19090 1 88 . ARG . 19090 1 89 . THR . 19090 1 90 . ILE . 19090 1 91 . PRO . 19090 1 92 . GLN . 19090 1 93 . ALA . 19090 1 94 . ASP . 19090 1 95 . ALA . 19090 1 96 . MET . 19090 1 97 . LYS . 19090 1 98 . GLU . 19090 1 99 . ALA . 19090 1 100 . GLY . 19090 1 101 . ILE . 19090 1 102 . ASN . 19090 1 103 . VAL . 19090 1 104 . ASP . 19090 1 105 . TYR . 19090 1 106 . VAL . 19090 1 107 . LEU . 19090 1 108 . GLU . 19090 1 109 . PHE . 19090 1 110 . ASP . 19090 1 111 . VAL . 19090 1 112 . PRO . 19090 1 113 . ASP . 19090 1 114 . GLU . 19090 1 115 . LEU . 19090 1 116 . ILE . 19090 1 117 . VAL . 19090 1 118 . ASP . 19090 1 119 . ARG . 19090 1 120 . ILE . 19090 1 121 . VAL . 19090 1 122 . GLY . 19090 1 123 . ARG . 19090 1 124 . ARG . 19090 1 125 . VAL . 19090 1 126 . HIS . 19090 1 127 . ALA . 19090 1 128 . PRO . 19090 1 129 . SER . 19090 1 130 . GLY . 19090 1 131 . ARG . 19090 1 132 . VAL . 19090 1 133 . TYR . 19090 1 134 . HIS . 19090 1 135 . VAL . 19090 1 136 . LYS . 19090 1 137 . PHE . 19090 1 138 . ASN . 19090 1 139 . PRO . 19090 1 140 . PRO . 19090 1 141 . LYS . 19090 1 142 . VAL . 19090 1 143 . GLU . 19090 1 144 . GLY . 19090 1 145 . LYS . 19090 1 146 . ASP . 19090 1 147 . ASP . 19090 1 148 . VAL . 19090 1 149 . THR . 19090 1 150 . GLY . 19090 1 151 . GLU . 19090 1 152 . GLU . 19090 1 153 . LEU . 19090 1 154 . THR . 19090 1 155 . THR . 19090 1 156 . ARG . 19090 1 157 . LYS . 19090 1 158 . ASP . 19090 1 159 . ASP . 19090 1 160 . GLN . 19090 1 161 . GLU . 19090 1 162 . GLU . 19090 1 163 . THR . 19090 1 164 . VAL . 19090 1 165 . ARG . 19090 1 166 . LYS . 19090 1 167 . ARG . 19090 1 168 . LEU . 19090 1 169 . VAL . 19090 1 170 . GLU . 19090 1 171 . TYR . 19090 1 172 . HIS . 19090 1 173 . GLN . 19090 1 174 . MET . 19090 1 175 . THR . 19090 1 176 . ALA . 19090 1 177 . PRO . 19090 1 178 . LEU . 19090 1 179 . ILE . 19090 1 180 . GLY . 19090 1 181 . TYR . 19090 1 182 . TYR . 19090 1 183 . SER . 19090 1 184 . LYS . 19090 1 185 . GLU . 19090 1 186 . ALA . 19090 1 187 . GLU . 19090 1 188 . ALA . 19090 1 189 . GLY . 19090 1 190 . ASN . 19090 1 191 . THR . 19090 1 192 . LYS . 19090 1 193 . TYR . 19090 1 194 . ALA . 19090 1 195 . LYS . 19090 1 196 . VAL . 19090 1 197 . ASP . 19090 1 198 . GLY . 19090 1 199 . THR . 19090 1 200 . LYS . 19090 1 201 . PRO . 19090 1 202 . VAL . 19090 1 203 . ALA . 19090 1 204 . GLU . 19090 1 205 . VAL . 19090 1 206 . ARG . 19090 1 207 . ALA . 19090 1 208 . ASP . 19090 1 209 . LEU . 19090 1 210 . GLU . 19090 1 211 . LYS . 19090 1 212 . ILE . 19090 1 213 . LEU . 19090 1 214 . GLY . 19090 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 19090 1 . ARG 2 2 19090 1 . ILE 3 3 19090 1 . ILE 4 4 19090 1 . LEU 5 5 19090 1 . LEU 6 6 19090 1 . GLY 7 7 19090 1 . ALA 8 8 19090 1 . PRO 9 9 19090 1 . GLY 10 10 19090 1 . ALA 11 11 19090 1 . GLY 12 12 19090 1 . LYS 13 13 19090 1 . GLY 14 14 19090 1 . THR 15 15 19090 1 . GLN 16 16 19090 1 . ALA 17 17 19090 1 . GLN 18 18 19090 1 . PHE 19 19 19090 1 . ILE 20 20 19090 1 . MET 21 21 19090 1 . GLU 22 22 19090 1 . LYS 23 23 19090 1 . TYR 24 24 19090 1 . GLY 25 25 19090 1 . ILE 26 26 19090 1 . PRO 27 27 19090 1 . GLN 28 28 19090 1 . ILE 29 29 19090 1 . SER 30 30 19090 1 . THR 31 31 19090 1 . GLY 32 32 19090 1 . ASP 33 33 19090 1 . MET 34 34 19090 1 . LEU 35 35 19090 1 . ARG 36 36 19090 1 . ALA 37 37 19090 1 . ALA 38 38 19090 1 . VAL 39 39 19090 1 . LYS 40 40 19090 1 . SER 41 41 19090 1 . GLY 42 42 19090 1 . SER 43 43 19090 1 . GLU 44 44 19090 1 . LEU 45 45 19090 1 . GLY 46 46 19090 1 . LYS 47 47 19090 1 . GLN 48 48 19090 1 . ALA 49 49 19090 1 . LYS 50 50 19090 1 . ASP 51 51 19090 1 . ILE 52 52 19090 1 . MET 53 53 19090 1 . ASP 54 54 19090 1 . ALA 55 55 19090 1 . GLY 56 56 19090 1 . LYS 57 57 19090 1 . LEU 58 58 19090 1 . VAL 59 59 19090 1 . THR 60 60 19090 1 . ASP 61 61 19090 1 . GLU 62 62 19090 1 . LEU 63 63 19090 1 . VAL 64 64 19090 1 . ILE 65 65 19090 1 . ALA 66 66 19090 1 . LEU 67 67 19090 1 . VAL 68 68 19090 1 . LYS 69 69 19090 1 . GLU 70 70 19090 1 . ARG 71 71 19090 1 . ILE 72 72 19090 1 . ALA 73 73 19090 1 . GLN 74 74 19090 1 . GLU 75 75 19090 1 . ASP 76 76 19090 1 . CYS 77 77 19090 1 . ARG 78 78 19090 1 . ASN 79 79 19090 1 . GLY 80 80 19090 1 . PHE 81 81 19090 1 . LEU 82 82 19090 1 . LEU 83 83 19090 1 . ASP 84 84 19090 1 . GLY 85 85 19090 1 . PHE 86 86 19090 1 . PRO 87 87 19090 1 . ARG 88 88 19090 1 . THR 89 89 19090 1 . ILE 90 90 19090 1 . PRO 91 91 19090 1 . GLN 92 92 19090 1 . ALA 93 93 19090 1 . ASP 94 94 19090 1 . ALA 95 95 19090 1 . MET 96 96 19090 1 . LYS 97 97 19090 1 . GLU 98 98 19090 1 . ALA 99 99 19090 1 . GLY 100 100 19090 1 . ILE 101 101 19090 1 . ASN 102 102 19090 1 . VAL 103 103 19090 1 . ASP 104 104 19090 1 . TYR 105 105 19090 1 . VAL 106 106 19090 1 . LEU 107 107 19090 1 . GLU 108 108 19090 1 . PHE 109 109 19090 1 . ASP 110 110 19090 1 . VAL 111 111 19090 1 . PRO 112 112 19090 1 . ASP 113 113 19090 1 . GLU 114 114 19090 1 . LEU 115 115 19090 1 . ILE 116 116 19090 1 . VAL 117 117 19090 1 . ASP 118 118 19090 1 . ARG 119 119 19090 1 . ILE 120 120 19090 1 . VAL 121 121 19090 1 . GLY 122 122 19090 1 . ARG 123 123 19090 1 . ARG 124 124 19090 1 . VAL 125 125 19090 1 . HIS 126 126 19090 1 . ALA 127 127 19090 1 . PRO 128 128 19090 1 . SER 129 129 19090 1 . GLY 130 130 19090 1 . ARG 131 131 19090 1 . VAL 132 132 19090 1 . TYR 133 133 19090 1 . HIS 134 134 19090 1 . VAL 135 135 19090 1 . LYS 136 136 19090 1 . PHE 137 137 19090 1 . ASN 138 138 19090 1 . PRO 139 139 19090 1 . PRO 140 140 19090 1 . LYS 141 141 19090 1 . VAL 142 142 19090 1 . GLU 143 143 19090 1 . GLY 144 144 19090 1 . LYS 145 145 19090 1 . ASP 146 146 19090 1 . ASP 147 147 19090 1 . VAL 148 148 19090 1 . THR 149 149 19090 1 . GLY 150 150 19090 1 . GLU 151 151 19090 1 . GLU 152 152 19090 1 . LEU 153 153 19090 1 . THR 154 154 19090 1 . THR 155 155 19090 1 . ARG 156 156 19090 1 . LYS 157 157 19090 1 . ASP 158 158 19090 1 . ASP 159 159 19090 1 . GLN 160 160 19090 1 . GLU 161 161 19090 1 . GLU 162 162 19090 1 . THR 163 163 19090 1 . VAL 164 164 19090 1 . ARG 165 165 19090 1 . LYS 166 166 19090 1 . ARG 167 167 19090 1 . LEU 168 168 19090 1 . VAL 169 169 19090 1 . GLU 170 170 19090 1 . TYR 171 171 19090 1 . HIS 172 172 19090 1 . GLN 173 173 19090 1 . MET 174 174 19090 1 . THR 175 175 19090 1 . ALA 176 176 19090 1 . PRO 177 177 19090 1 . LEU 178 178 19090 1 . ILE 179 179 19090 1 . GLY 180 180 19090 1 . TYR 181 181 19090 1 . TYR 182 182 19090 1 . SER 183 183 19090 1 . LYS 184 184 19090 1 . GLU 185 185 19090 1 . ALA 186 186 19090 1 . GLU 187 187 19090 1 . ALA 188 188 19090 1 . GLY 189 189 19090 1 . ASN 190 190 19090 1 . THR 191 191 19090 1 . LYS 192 192 19090 1 . TYR 193 193 19090 1 . ALA 194 194 19090 1 . LYS 195 195 19090 1 . VAL 196 196 19090 1 . ASP 197 197 19090 1 . GLY 198 198 19090 1 . THR 199 199 19090 1 . LYS 200 200 19090 1 . PRO 201 201 19090 1 . VAL 202 202 19090 1 . ALA 203 203 19090 1 . GLU 204 204 19090 1 . VAL 205 205 19090 1 . ARG 206 206 19090 1 . ALA 207 207 19090 1 . ASP 208 208 19090 1 . LEU 209 209 19090 1 . GLU 210 210 19090 1 . LYS 211 211 19090 1 . ILE 212 212 19090 1 . LEU 213 213 19090 1 . GLY 214 214 19090 1 stop_ save_ save_entity_ADP _Entity.Sf_category entity _Entity.Sf_framecode entity_ADP _Entity.Entry_ID 19090 _Entity.ID 2 _Entity.BMRB_code ADP _Entity.Name entity_ADP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ADP _Entity.Nonpolymer_comp_label $chem_comp_ADP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 427.201 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ADENOSINE-5'-DIPHOSPHATE BMRB 19090 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5'-DIPHOSPHATE BMRB 19090 2 ADP 'Three letter code' 19090 2 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 1 ADP $chem_comp_ADP 19090 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ADP C1' 19090 2 2 1 ADP C2 19090 2 3 1 ADP C2' 19090 2 4 1 ADP C3' 19090 2 5 1 ADP C4 19090 2 6 1 ADP C4' 19090 2 7 1 ADP C5 19090 2 8 1 ADP C5' 19090 2 9 1 ADP C6 19090 2 10 1 ADP C8 19090 2 11 1 ADP H1' 19090 2 12 1 ADP H2 19090 2 13 1 ADP H2' 19090 2 14 1 ADP H3' 19090 2 15 1 ADP H4' 19090 2 16 1 ADP H5'1 19090 2 17 1 ADP H5'2 19090 2 18 1 ADP H8 19090 2 19 1 ADP HN61 19090 2 20 1 ADP HN62 19090 2 21 1 ADP HO2' 19090 2 22 1 ADP HO3' 19090 2 23 1 ADP HOA2 19090 2 24 1 ADP HOB2 19090 2 25 1 ADP HOB3 19090 2 26 1 ADP N1 19090 2 27 1 ADP N3 19090 2 28 1 ADP N6 19090 2 29 1 ADP N7 19090 2 30 1 ADP N9 19090 2 31 1 ADP O1A 19090 2 32 1 ADP O1B 19090 2 33 1 ADP O2' 19090 2 34 1 ADP O2A 19090 2 35 1 ADP O2B 19090 2 36 1 ADP O3' 19090 2 37 1 ADP O3A 19090 2 38 1 ADP O3B 19090 2 39 1 ADP O4' 19090 2 40 1 ADP O5' 19090 2 41 1 ADP PA 19090 2 42 1 ADP PB 19090 2 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 19090 _Entity.ID 3 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 19090 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 19090 3 CA 'Three letter code' 19090 3 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 1 CA $chem_comp_CA 19090 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CA CA 19090 3 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 19090 _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_wild_type . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 19090 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 19090 _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_wild_type . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pEMBL9 . . . . . . 19090 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ADP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ADP _Chem_comp.Entry_ID 19090 _Chem_comp.ID ADP _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5'-DIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ADP _Chem_comp.PDB_code ADP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ADP _Chem_comp.Number_atoms_all 42 _Chem_comp.Number_atoms_nh 27 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID A _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N5 O10 P2' _Chem_comp.Formula_weight 427.201 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1PHP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 19090 ADP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19090 ADP InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 InChI InChI 1.03 19090 ADP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 19090 ADP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 19090 ADP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 19090 ADP XTWYTFMLZFPYCI-KQYNXXCUSA-N InChIKey InChI 1.03 19090 ADP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19090 ADP 'adenosine 5'-(trihydrogen diphosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 19090 ADP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PB PB PB PB . P . . N 0 . . . 1 no no . . . . 44.669 . 2.928 . 38.556 . 1.162 -0.221 -5.685 1 . 19090 ADP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 46.021 . 3.508 . 38.317 . 1.725 1.133 -5.492 2 . 19090 ADP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 43.709 . 3.812 . 37.905 . 2.190 -1.112 -6.546 3 . 19090 ADP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 44.459 . 1.449 . 38.382 . -0.240 -0.113 -6.467 4 . 19090 ADP PA PA PA PA . P . . S 0 . . . 1 no no . . . . 43.230 . 2.955 . 41.110 . -0.105 0.025 -3.446 5 . 19090 ADP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 41.975 . 3.497 . 40.573 . 0.476 1.376 -3.288 6 . 19090 ADP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 42.962 . 1.501 . 41.401 . -1.487 0.129 -4.266 7 . 19090 ADP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 44.522 . 3.210 . 40.212 . 0.925 -0.913 -4.250 8 . 19090 ADP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 43.462 . 3.832 . 42.407 . -0.389 -0.609 -1.994 9 . 19090 ADP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 43.735 . 5.246 . 42.335 . -1.307 0.264 -1.333 10 . 19090 ADP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 43.095 . 5.810 . 43.626 . -1.620 -0.284 0.059 11 . 19090 ADP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 43.764 . 5.261 . 44.779 . -0.417 -0.348 0.857 12 . 19090 ADP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 43.337 . 7.325 . 43.617 . -2.550 0.683 0.825 13 . 19090 ADP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 42.056 . 7.988 . 43.560 . -3.907 0.245 0.739 14 . 19090 ADP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 43.946 . 7.593 . 45.083 . -2.047 0.611 2.286 15 . 19090 ADP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 43.554 . 8.726 . 45.877 . -3.080 0.129 3.148 16 . 19090 ADP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 43.613 . 6.275 . 45.813 . -0.871 -0.388 2.227 17 . 19090 ADP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 44.375 . 5.781 . 46.991 . 0.201 0.031 3.132 18 . 19090 ADP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 45.711 . 5.486 . 47.062 . 1.231 0.870 2.827 19 . 19090 ADP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 46.202 . 5.379 . 48.282 . 2.000 1.027 3.865 20 . 19090 ADP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 45.067 . 5.597 . 49.064 . 1.509 0.305 4.902 21 . 19090 ADP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 44.883 . 5.623 . 50.499 . 1.910 0.087 6.231 22 . 19090 ADP N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 45.912 . 5.433 . 51.325 . 3.044 0.697 6.738 23 . 19090 ADP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 43.626 . 5.852 . 50.896 . 1.171 -0.714 6.991 24 . 19090 ADP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 42.590 . 6.076 . 50.067 . 0.088 -1.300 6.516 25 . 19090 ADP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 42.675 . 6.067 . 48.735 . -0.321 -1.130 5.277 26 . 19090 ADP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 43.951 . 5.821 . 48.304 . 0.353 -0.346 4.442 27 . 19090 ADP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 42.847 . 3.442 . 38.057 . 2.304 -0.664 -7.396 28 . 19090 ADP HOB3 HOB3 HOB3 3HOB . H . . N 0 . . . 0 no no . . . . 43.597 . 1.079 . 38.534 . -0.572 -1.016 -6.571 29 . 19090 ADP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 43.773 . 1.150 . 41.748 . -1.833 -0.770 -4.346 30 . 19090 ADP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 44.812 . 5.500 . 42.206 . -2.227 0.330 -1.913 31 . 19090 ADP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 43.385 . 5.735 . 41.396 . -0.862 1.255 -1.242 32 . 19090 ADP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 42.010 . 5.556 . 43.668 . -2.078 -1.270 -0.015 33 . 19090 ADP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 43.978 . 7.672 . 42.773 . -2.451 1.696 0.435 34 . 19090 ADP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 42.205 . 8.926 . 43.554 . -4.439 0.884 1.233 35 . 19090 ADP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 45.014 . 7.879 . 44.941 . -1.699 1.589 2.618 36 . 19090 ADP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 43.913 . 8.884 . 46.742 . -3.807 0.764 3.094 37 . 19090 ADP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 42.621 . 6.482 . 46.279 . -1.212 -1.391 2.485 38 . 19090 ADP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 46.358 . 5.341 . 46.181 . 1.387 1.335 1.865 39 . 19090 ADP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 no no . . . . 45.782 . 5.451 . 52.336 . 3.308 0.542 7.658 40 . 19090 ADP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 no no . . . . 46.639 . 6.107 . 51.086 . 3.577 1.277 6.172 41 . 19090 ADP H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 41.601 . 6.281 . 50.510 . -0.482 -1.944 7.169 42 . 19090 ADP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PB O1B no N 1 . 19090 ADP 2 . SING PB O2B no N 2 . 19090 ADP 3 . SING PB O3B no N 3 . 19090 ADP 4 . SING PB O3A no N 4 . 19090 ADP 5 . SING O2B HOB2 no N 5 . 19090 ADP 6 . SING O3B HOB3 no N 6 . 19090 ADP 7 . DOUB PA O1A no N 7 . 19090 ADP 8 . SING PA O2A no N 8 . 19090 ADP 9 . SING PA O3A no N 9 . 19090 ADP 10 . SING PA O5' no N 10 . 19090 ADP 11 . SING O2A HOA2 no N 11 . 19090 ADP 12 . SING O5' C5' no N 12 . 19090 ADP 13 . SING C5' C4' no N 13 . 19090 ADP 14 . SING C5' H5'1 no N 14 . 19090 ADP 15 . SING C5' H5'2 no N 15 . 19090 ADP 16 . SING C4' O4' no N 16 . 19090 ADP 17 . SING C4' C3' no N 17 . 19090 ADP 18 . SING C4' H4' no N 18 . 19090 ADP 19 . SING O4' C1' no N 19 . 19090 ADP 20 . SING C3' O3' no N 20 . 19090 ADP 21 . SING C3' C2' no N 21 . 19090 ADP 22 . SING C3' H3' no N 22 . 19090 ADP 23 . SING O3' HO3' no N 23 . 19090 ADP 24 . SING C2' O2' no N 24 . 19090 ADP 25 . SING C2' C1' no N 25 . 19090 ADP 26 . SING C2' H2' no N 26 . 19090 ADP 27 . SING O2' HO2' no N 27 . 19090 ADP 28 . SING C1' N9 no N 28 . 19090 ADP 29 . SING C1' H1' no N 29 . 19090 ADP 30 . SING N9 C8 yes N 30 . 19090 ADP 31 . SING N9 C4 yes N 31 . 19090 ADP 32 . DOUB C8 N7 yes N 32 . 19090 ADP 33 . SING C8 H8 no N 33 . 19090 ADP 34 . SING N7 C5 yes N 34 . 19090 ADP 35 . SING C5 C6 yes N 35 . 19090 ADP 36 . DOUB C5 C4 yes N 36 . 19090 ADP 37 . SING C6 N6 no N 37 . 19090 ADP 38 . DOUB C6 N1 yes N 38 . 19090 ADP 39 . SING N6 HN61 no N 39 . 19090 ADP 40 . SING N6 HN62 no N 40 . 19090 ADP 41 . SING N1 C2 yes N 41 . 19090 ADP 42 . DOUB C2 N3 yes N 42 . 19090 ADP 43 . SING C2 H2 no N 43 . 19090 ADP 44 . SING N3 C4 yes N 44 . 19090 ADP stop_ save_ save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 19090 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 19090 CA [Ca++] SMILES CACTVS 3.341 19090 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 19090 CA [Ca+2] SMILES ACDLabs 10.04 19090 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 19090 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19090 CA InChI=1S/Ca/q+2 InChI InChI 1.03 19090 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 19090 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19090 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19090 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19090 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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-13C; U-15N]' . . 1 $adenylate_kinase_wild_type . . 2 . . mM . . . . 19090 1 2 ADP 'natural abundance' . . 2 $entity_ADP . . 20 . . mM . . . . 19090 1 3 CA 'natural abundance' . . 3 $entity_CA . . 20 . . mM . . . . 19090 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19090 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19090 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 19090 _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 19090 1 pressure 1 . atm 19090 1 temperature 298 . K 19090 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 19090 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 19090 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19090 1 'data analysis' 19090 1 'peak picking' 19090 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 19090 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 19090 _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 Varian INOVA . 600 . . . 19090 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 19090 _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 . . . . . . . . . . . . . . . . 19090 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 19090 _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 $NMRView _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 19090 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19090 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19090 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 19090 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 19090 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 9.5565 0.0000 . 1 . . . . 2 ARG H . 19090 1 2 . 1 1 2 2 ARG N N 15 125.7092 0.0000 . 1 . . . . 2 ARG N . 19090 1 3 . 1 1 3 3 ILE H H 1 8.2343 0.0000 . 1 . . . . 3 ILE H . 19090 1 4 . 1 1 3 3 ILE N N 15 124.3966 0.0000 . 1 . . . . 3 ILE N . 19090 1 5 . 1 1 4 4 ILE H H 1 8.6425 0.0000 . 1 . . . . 4 ILE H . 19090 1 6 . 1 1 4 4 ILE N N 15 126.0943 0.0000 . 1 . . . . 4 ILE N . 19090 1 7 . 1 1 5 5 LEU H H 1 8.2054 0.0000 . 1 . . . . 5 LEU H . 19090 1 8 . 1 1 5 5 LEU N N 15 125.2193 0.0000 . 1 . . . . 5 LEU N . 19090 1 9 . 1 1 6 6 LEU H H 1 9.3745 0.0000 . 1 . . . . 6 LEU H . 19090 1 10 . 1 1 6 6 LEU N N 15 126.4069 0.0000 . 1 . . . . 6 LEU N . 19090 1 11 . 1 1 7 7 GLY H H 1 8.9465 0.0000 . 1 . . . . 7 GLY H . 19090 1 12 . 1 1 7 7 GLY N N 15 110.1928 0.0000 . 1 . . . . 7 GLY N . 19090 1 13 . 1 1 12 12 GLY H H 1 8.3912 0.0000 . 1 . . . . 12 GLY H . 19090 1 14 . 1 1 12 12 GLY N N 15 108.6608 0.0000 . 1 . . . . 12 GLY N . 19090 1 15 . 1 1 17 17 ALA H H 1 9.5351 0.0000 . 1 . . . . 17 ALA H . 19090 1 16 . 1 1 17 17 ALA N N 15 125.3150 0.0000 . 1 . . . . 17 ALA N . 19090 1 17 . 1 1 18 18 GLN H H 1 7.1454 0.0000 . 1 . . . . 18 GLN H . 19090 1 18 . 1 1 18 18 GLN N N 15 114.8518 0.0000 . 1 . . . . 18 GLN N . 19090 1 19 . 1 1 19 19 PHE H H 1 6.6205 0.0000 . 1 . . . . 19 PHE H . 19090 1 20 . 1 1 19 19 PHE N N 15 118.3118 0.0000 . 1 . . . . 19 PHE N . 19090 1 21 . 1 1 21 21 MET H H 1 8.4747 0.0000 . 1 . . . . 21 MET H . 19090 1 22 . 1 1 21 21 MET N N 15 121.2303 0.0000 . 1 . . . . 21 MET N . 19090 1 23 . 1 1 22 22 GLU H H 1 7.4063 0.0000 . 1 . . . . 22 GLU H . 19090 1 24 . 1 1 22 22 GLU N N 15 118.8722 0.0000 . 1 . . . . 22 GLU N . 19090 1 25 . 1 1 23 23 LYS H H 1 7.9446 0.0000 . 1 . . . . 23 LYS H . 19090 1 26 . 1 1 23 23 LYS N N 15 119.4344 0.0000 . 1 . . . . 23 LYS N . 19090 1 27 . 1 1 24 24 TYR H H 1 8.2250 0.0000 . 1 . . . . 24 TYR H . 19090 1 28 . 1 1 24 24 TYR N N 15 114.0611 0.0000 . 1 . . . . 24 TYR N . 19090 1 29 . 1 1 26 26 ILE H H 1 6.7053 0.0000 . 1 . . . . 26 ILE H . 19090 1 30 . 1 1 26 26 ILE N N 15 113.3095 0.0000 . 1 . . . . 26 ILE N . 19090 1 31 . 1 1 29 29 ILE H H 1 9.6718 0.0000 . 1 . . . . 29 ILE H . 19090 1 32 . 1 1 29 29 ILE N N 15 132.9344 0.0000 . 1 . . . . 29 ILE N . 19090 1 33 . 1 1 32 32 GLY H H 1 9.9389 0.0000 . 1 . . . . 32 GLY H . 19090 1 34 . 1 1 32 32 GLY N N 15 110.5289 0.0000 . 1 . . . . 32 GLY N . 19090 1 35 . 1 1 35 35 LEU H H 1 8.5569 0.0000 . 1 . . . . 35 LEU H . 19090 1 36 . 1 1 35 35 LEU N N 15 122.9857 0.0000 . 1 . . . . 35 LEU N . 19090 1 37 . 1 1 39 39 VAL H H 1 8.1473 0.0000 . 1 . . . . 39 VAL H . 19090 1 38 . 1 1 39 39 VAL N N 15 120.3390 0.0000 . 1 . . . . 39 VAL N . 19090 1 39 . 1 1 40 40 LYS H H 1 7.7822 0.0000 . 1 . . . . 40 LYS H . 19090 1 40 . 1 1 40 40 LYS N N 15 121.4817 0.0000 . 1 . . . . 40 LYS N . 19090 1 41 . 1 1 41 41 SER H H 1 7.9744 0.0000 . 1 . . . . 41 SER H . 19090 1 42 . 1 1 41 41 SER N N 15 113.4126 0.0000 . 1 . . . . 41 SER N . 19090 1 43 . 1 1 42 42 GLY H H 1 7.7287 0.0000 . 1 . . . . 42 GLY H . 19090 1 44 . 1 1 42 42 GLY N N 15 110.7774 0.0000 . 1 . . . . 42 GLY N . 19090 1 45 . 1 1 43 43 SER H H 1 7.5600 0.0000 . 1 . . . . 43 SER H . 19090 1 46 . 1 1 43 43 SER N N 15 115.1068 0.0000 . 1 . . . . 43 SER N . 19090 1 47 . 1 1 44 44 GLU H H 1 8.9070 0.0000 . 1 . . . . 44 GLU H . 19090 1 48 . 1 1 44 44 GLU N N 15 122.7619 0.0000 . 1 . . . . 44 GLU N . 19090 1 49 . 1 1 45 45 LEU H H 1 8.1359 0.0000 . 1 . . . . 45 LEU H . 19090 1 50 . 1 1 45 45 LEU N N 15 120.9458 0.0000 . 1 . . . . 45 LEU N . 19090 1 51 . 1 1 46 46 GLY H H 1 7.6914 0.0000 . 1 . . . . 46 GLY H . 19090 1 52 . 1 1 46 46 GLY N N 15 107.6578 0.0000 . 1 . . . . 46 GLY N . 19090 1 53 . 1 1 47 47 LYS H H 1 8.2270 0.0000 . 1 . . . . 47 LYS H . 19090 1 54 . 1 1 47 47 LYS N N 15 121.6545 0.0000 . 1 . . . . 47 LYS N . 19090 1 55 . 1 1 48 48 GLN H H 1 7.5985 0.0000 . 1 . . . . 48 GLN H . 19090 1 56 . 1 1 48 48 GLN N N 15 117.7510 0.0000 . 1 . . . . 48 GLN N . 19090 1 57 . 1 1 49 49 ALA H H 1 8.0888 0.0000 . 1 . . . . 49 ALA H . 19090 1 58 . 1 1 49 49 ALA N N 15 120.4339 0.0000 . 1 . . . . 49 ALA N . 19090 1 59 . 1 1 50 50 LYS H H 1 7.8367 0.0000 . 1 . . . . 50 LYS H . 19090 1 60 . 1 1 50 50 LYS N N 15 118.9014 0.0000 . 1 . . . . 50 LYS N . 19090 1 61 . 1 1 51 51 ASP H H 1 8.2468 0.0000 . 1 . . . . 51 ASP H . 19090 1 62 . 1 1 51 51 ASP N N 15 117.0905 0.0000 . 1 . . . . 51 ASP N . 19090 1 63 . 1 1 52 52 ILE H H 1 7.1965 0.0000 . 1 . . . . 52 ILE H . 19090 1 64 . 1 1 52 52 ILE N N 15 122.0516 0.0000 . 1 . . . . 52 ILE N . 19090 1 65 . 1 1 53 53 MET H H 1 8.1711 0.0000 . 1 . . . . 53 MET H . 19090 1 66 . 1 1 53 53 MET N N 15 118.9158 0.0000 . 1 . . . . 53 MET N . 19090 1 67 . 1 1 54 54 ASP H H 1 8.5726 0.0000 . 1 . . . . 54 ASP H . 19090 1 68 . 1 1 54 54 ASP N N 15 120.7911 0.0000 . 1 . . . . 54 ASP N . 19090 1 69 . 1 1 55 55 ALA H H 1 7.1320 0.0000 . 1 . . . . 55 ALA H . 19090 1 70 . 1 1 55 55 ALA N N 15 119.8618 0.0000 . 1 . . . . 55 ALA N . 19090 1 71 . 1 1 56 56 GLY H H 1 7.9670 0.0000 . 1 . . . . 56 GLY H . 19090 1 72 . 1 1 56 56 GLY N N 15 106.9892 0.0000 . 1 . . . . 56 GLY N . 19090 1 73 . 1 1 57 57 LYS H H 1 7.2825 0.0000 . 1 . . . . 57 LYS H . 19090 1 74 . 1 1 57 57 LYS N N 15 118.9800 0.0000 . 1 . . . . 57 LYS N . 19090 1 75 . 1 1 61 61 ASP H H 1 8.7930 0.0000 . 1 . . . . 61 ASP H . 19090 1 76 . 1 1 61 61 ASP N N 15 126.2826 0.0000 . 1 . . . . 61 ASP N . 19090 1 77 . 1 1 62 62 GLU H H 1 9.2678 0.0000 . 1 . . . . 62 GLU H . 19090 1 78 . 1 1 62 62 GLU N N 15 117.2122 0.0000 . 1 . . . . 62 GLU N . 19090 1 79 . 1 1 63 63 LEU H H 1 6.9401 0.0000 . 1 . . . . 63 LEU H . 19090 1 80 . 1 1 63 63 LEU N N 15 118.1060 0.0000 . 1 . . . . 63 LEU N . 19090 1 81 . 1 1 64 64 VAL H H 1 7.0467 0.0000 . 1 . . . . 64 VAL H . 19090 1 82 . 1 1 64 64 VAL N N 15 115.9418 0.0000 . 1 . . . . 64 VAL N . 19090 1 83 . 1 1 66 66 ALA H H 1 7.1047 0.0000 . 1 . . . . 66 ALA H . 19090 1 84 . 1 1 66 66 ALA N N 15 120.3088 0.0000 . 1 . . . . 66 ALA N . 19090 1 85 . 1 1 69 69 LYS H H 1 8.2553 0.0000 . 1 . . . . 69 LYS H . 19090 1 86 . 1 1 69 69 LYS N N 15 118.8433 0.0000 . 1 . . . . 69 LYS N . 19090 1 87 . 1 1 70 70 GLU H H 1 7.3107 0.0000 . 1 . . . . 70 GLU H . 19090 1 88 . 1 1 70 70 GLU N N 15 117.2713 0.0000 . 1 . . . . 70 GLU N . 19090 1 89 . 1 1 71 71 ARG H H 1 7.4424 0.0000 . 1 . . . . 71 ARG H . 19090 1 90 . 1 1 71 71 ARG N N 15 121.1752 0.0000 . 1 . . . . 71 ARG N . 19090 1 91 . 1 1 72 72 ILE H H 1 8.1461 0.0000 . 1 . . . . 72 ILE H . 19090 1 92 . 1 1 72 72 ILE N N 15 112.4315 0.0000 . 1 . . . . 72 ILE N . 19090 1 93 . 1 1 73 73 ALA H H 1 6.8147 0.0000 . 1 . . . . 73 ALA H . 19090 1 94 . 1 1 73 73 ALA N N 15 122.2102 0.0000 . 1 . . . . 73 ALA N . 19090 1 95 . 1 1 74 74 GLN H H 1 7.1436 0.0000 . 1 . . . . 74 GLN H . 19090 1 96 . 1 1 74 74 GLN N N 15 117.2920 0.0000 . 1 . . . . 74 GLN N . 19090 1 97 . 1 1 76 76 ASP H H 1 8.4173 0.0000 . 1 . . . . 76 ASP H . 19090 1 98 . 1 1 76 76 ASP N N 15 118.3438 0.0000 . 1 . . . . 76 ASP N . 19090 1 99 . 1 1 77 77 CYS H H 1 7.6061 0.0000 . 1 . . . . 77 CYS H . 19090 1 100 . 1 1 77 77 CYS N N 15 118.6849 0.0000 . 1 . . . . 77 CYS N . 19090 1 101 . 1 1 78 78 ARG H H 1 7.6587 0.0000 . 1 . . . . 78 ARG H . 19090 1 102 . 1 1 78 78 ARG N N 15 122.8055 0.0000 . 1 . . . . 78 ARG N . 19090 1 103 . 1 1 79 79 ASN H H 1 8.3787 0.0000 . 1 . . . . 79 ASN H . 19090 1 104 . 1 1 79 79 ASN N N 15 116.0543 0.0000 . 1 . . . . 79 ASN N . 19090 1 105 . 1 1 80 80 GLY H H 1 7.3365 0.0000 . 1 . . . . 80 GLY H . 19090 1 106 . 1 1 80 80 GLY N N 15 108.3393 0.0000 . 1 . . . . 80 GLY N . 19090 1 107 . 1 1 81 81 PHE H H 1 7.4928 0.0000 . 1 . . . . 81 PHE H . 19090 1 108 . 1 1 81 81 PHE N N 15 110.1555 0.0000 . 1 . . . . 81 PHE N . 19090 1 109 . 1 1 82 82 LEU H H 1 8.6496 0.0000 . 1 . . . . 82 LEU H . 19090 1 110 . 1 1 82 82 LEU N N 15 122.6489 0.0000 . 1 . . . . 82 LEU N . 19090 1 111 . 1 1 83 83 LEU H H 1 9.5489 0.0000 . 1 . . . . 83 LEU H . 19090 1 112 . 1 1 83 83 LEU N N 15 128.4586 0.0000 . 1 . . . . 83 LEU N . 19090 1 113 . 1 1 88 88 ARG H H 1 7.7581 0.0000 . 1 . . . . 88 ARG H . 19090 1 114 . 1 1 88 88 ARG N N 15 113.2574 0.0000 . 1 . . . . 88 ARG N . 19090 1 115 . 1 1 89 89 THR H H 1 6.9958 0.0000 . 1 . . . . 89 THR H . 19090 1 116 . 1 1 89 89 THR N N 15 107.8007 0.0000 . 1 . . . . 89 THR N . 19090 1 117 . 1 1 90 90 ILE H H 1 9.6685 0.0000 . 1 . . . . 90 ILE H . 19090 1 118 . 1 1 90 90 ILE N N 15 124.4512 0.0000 . 1 . . . . 90 ILE N . 19090 1 119 . 1 1 92 92 GLN H H 1 7.0854 0.0000 . 1 . . . . 92 GLN H . 19090 1 120 . 1 1 92 92 GLN N N 15 116.2899 0.0000 . 1 . . . . 92 GLN N . 19090 1 121 . 1 1 93 93 ALA H H 1 7.3602 0.0000 . 1 . . . . 93 ALA H . 19090 1 122 . 1 1 93 93 ALA N N 15 124.8597 0.0000 . 1 . . . . 93 ALA N . 19090 1 123 . 1 1 94 94 ASP H H 1 8.9497 0.0000 . 1 . . . . 94 ASP H . 19090 1 124 . 1 1 94 94 ASP N N 15 121.3992 0.0000 . 1 . . . . 94 ASP N . 19090 1 125 . 1 1 95 95 ALA H H 1 7.9243 0.0000 . 1 . . . . 95 ALA H . 19090 1 126 . 1 1 95 95 ALA N N 15 123.0622 0.0000 . 1 . . . . 95 ALA N . 19090 1 127 . 1 1 96 96 MET H H 1 7.4913 0.0000 . 1 . . . . 96 MET H . 19090 1 128 . 1 1 96 96 MET N N 15 118.1862 0.0000 . 1 . . . . 96 MET N . 19090 1 129 . 1 1 97 97 LYS H H 1 7.5802 0.0000 . 1 . . . . 97 LYS H . 19090 1 130 . 1 1 97 97 LYS N N 15 121.6391 0.0000 . 1 . . . . 97 LYS N . 19090 1 131 . 1 1 98 98 GLU H H 1 8.5860 0.0000 . 1 . . . . 98 GLU H . 19090 1 132 . 1 1 98 98 GLU N N 15 121.7846 0.0000 . 1 . . . . 98 GLU N . 19090 1 133 . 1 1 100 100 GLY H H 1 7.8270 0.0000 . 1 . . . . 100 GLY H . 19090 1 134 . 1 1 100 100 GLY N N 15 108.6855 0.0000 . 1 . . . . 100 GLY N . 19090 1 135 . 1 1 102 102 ASN H H 1 7.9458 0.0000 . 1 . . . . 102 ASN H . 19090 1 136 . 1 1 102 102 ASN N N 15 125.7387 0.0000 . 1 . . . . 102 ASN N . 19090 1 137 . 1 1 103 103 VAL H H 1 8.7879 0.0000 . 1 . . . . 103 VAL H . 19090 1 138 . 1 1 103 103 VAL N N 15 114.0980 0.0000 . 1 . . . . 103 VAL N . 19090 1 139 . 1 1 105 105 TYR H H 1 7.5331 0.0000 . 1 . . . . 105 TYR H . 19090 1 140 . 1 1 105 105 TYR N N 15 116.0924 0.0000 . 1 . . . . 105 TYR N . 19090 1 141 . 1 1 106 106 VAL H H 1 8.6988 0.0000 . 1 . . . . 106 VAL H . 19090 1 142 . 1 1 106 106 VAL N N 15 124.0512 0.0000 . 1 . . . . 106 VAL N . 19090 1 143 . 1 1 107 107 LEU H H 1 8.4750 0.0000 . 1 . . . . 107 LEU H . 19090 1 144 . 1 1 107 107 LEU N N 15 125.9850 0.0000 . 1 . . . . 107 LEU N . 19090 1 145 . 1 1 108 108 GLU H H 1 8.6914 0.0000 . 1 . . . . 108 GLU H . 19090 1 146 . 1 1 108 108 GLU N N 15 126.1309 0.0000 . 1 . . . . 108 GLU N . 19090 1 147 . 1 1 109 109 PHE H H 1 9.2955 0.0000 . 1 . . . . 109 PHE H . 19090 1 148 . 1 1 109 109 PHE N N 15 129.5799 0.0000 . 1 . . . . 109 PHE N . 19090 1 149 . 1 1 110 110 ASP H H 1 8.8726 0.0000 . 1 . . . . 110 ASP H . 19090 1 150 . 1 1 110 110 ASP N N 15 127.1023 0.0000 . 1 . . . . 110 ASP N . 19090 1 151 . 1 1 111 111 VAL H H 1 7.5148 0.0000 . 1 . . . . 111 VAL H . 19090 1 152 . 1 1 111 111 VAL N N 15 126.4648 0.0000 . 1 . . . . 111 VAL N . 19090 1 153 . 1 1 114 114 GLU H H 1 9.0590 0.0000 . 1 . . . . 114 GLU H . 19090 1 154 . 1 1 114 114 GLU N N 15 116.3515 0.0000 . 1 . . . . 114 GLU N . 19090 1 155 . 1 1 118 118 ASP H H 1 7.7311 0.0000 . 1 . . . . 118 ASP H . 19090 1 156 . 1 1 118 118 ASP N N 15 117.4385 0.0000 . 1 . . . . 118 ASP N . 19090 1 157 . 1 1 120 120 ILE H H 1 7.9497 0.0000 . 1 . . . . 120 ILE H . 19090 1 158 . 1 1 120 120 ILE N N 15 118.3531 0.0000 . 1 . . . . 120 ILE N . 19090 1 159 . 1 1 122 122 GLY H H 1 6.9881 0.0000 . 1 . . . . 122 GLY H . 19090 1 160 . 1 1 122 122 GLY N N 15 105.4904 0.0000 . 1 . . . . 122 GLY N . 19090 1 161 . 1 1 123 123 ARG H H 1 7.1566 0.0000 . 1 . . . . 123 ARG H . 19090 1 162 . 1 1 123 123 ARG N N 15 123.5497 0.0000 . 1 . . . . 123 ARG N . 19090 1 163 . 1 1 124 124 ARG H H 1 8.4061 0.0000 . 1 . . . . 124 ARG H . 19090 1 164 . 1 1 124 124 ARG N N 15 130.5510 0.0000 . 1 . . . . 124 ARG N . 19090 1 165 . 1 1 125 125 VAL H H 1 9.1837 0.0000 . 1 . . . . 125 VAL H . 19090 1 166 . 1 1 125 125 VAL N N 15 117.4790 0.0000 . 1 . . . . 125 VAL N . 19090 1 167 . 1 1 126 126 HIS H H 1 9.0982 0.0000 . 1 . . . . 126 HIS H . 19090 1 168 . 1 1 126 126 HIS N N 15 126.5398 0.0000 . 1 . . . . 126 HIS N . 19090 1 169 . 1 1 127 127 ALA H H 1 8.8924 0.0000 . 1 . . . . 127 ALA H . 19090 1 170 . 1 1 127 127 ALA N N 15 130.0508 0.0000 . 1 . . . . 127 ALA N . 19090 1 171 . 1 1 129 129 SER H H 1 6.7354 0.0000 . 1 . . . . 129 SER H . 19090 1 172 . 1 1 129 129 SER N N 15 108.3846 0.0000 . 1 . . . . 129 SER N . 19090 1 173 . 1 1 130 130 GLY H H 1 8.3875 0.0000 . 1 . . . . 130 GLY H . 19090 1 174 . 1 1 130 130 GLY N N 15 113.7003 0.0000 . 1 . . . . 130 GLY N . 19090 1 175 . 1 1 131 131 ARG H H 1 8.4204 0.0000 . 1 . . . . 131 ARG H . 19090 1 176 . 1 1 131 131 ARG N N 15 122.5597 0.0000 . 1 . . . . 131 ARG N . 19090 1 177 . 1 1 132 132 VAL H H 1 7.9218 0.0000 . 1 . . . . 132 VAL H . 19090 1 178 . 1 1 132 132 VAL N N 15 119.0973 0.0000 . 1 . . . . 132 VAL N . 19090 1 179 . 1 1 136 136 LYS H H 1 9.4620 0.0000 . 1 . . . . 136 LYS H . 19090 1 180 . 1 1 136 136 LYS N N 15 120.8153 0.0000 . 1 . . . . 136 LYS N . 19090 1 181 . 1 1 141 141 LYS H H 1 10.0745 0.0000 . 1 . . . . 141 LYS H . 19090 1 182 . 1 1 141 141 LYS N N 15 124.7175 0.0000 . 1 . . . . 141 LYS N . 19090 1 183 . 1 1 142 142 VAL H H 1 8.7379 0.0000 . 1 . . . . 142 VAL H . 19090 1 184 . 1 1 142 142 VAL N N 15 121.4206 0.0000 . 1 . . . . 142 VAL N . 19090 1 185 . 1 1 143 143 GLU H H 1 8.0842 0.0000 . 1 . . . . 143 GLU H . 19090 1 186 . 1 1 143 143 GLU N N 15 126.3867 0.0000 . 1 . . . . 143 GLU N . 19090 1 187 . 1 1 146 146 ASP H H 1 8.9679 0.0000 . 1 . . . . 146 ASP H . 19090 1 188 . 1 1 146 146 ASP N N 15 120.7128 0.0000 . 1 . . . . 146 ASP N . 19090 1 189 . 1 1 147 147 ASP H H 1 7.8562 0.0000 . 1 . . . . 147 ASP H . 19090 1 190 . 1 1 147 147 ASP N N 15 127.8140 0.0000 . 1 . . . . 147 ASP N . 19090 1 191 . 1 1 148 148 VAL H H 1 6.2769 0.0000 . 1 . . . . 148 VAL H . 19090 1 192 . 1 1 148 148 VAL N N 15 116.0516 0.0000 . 1 . . . . 148 VAL N . 19090 1 193 . 1 1 149 149 THR H H 1 7.4233 0.0000 . 1 . . . . 149 THR H . 19090 1 194 . 1 1 149 149 THR N N 15 106.3135 0.0000 . 1 . . . . 149 THR N . 19090 1 195 . 1 1 150 150 GLY H H 1 7.7772 0.0000 . 1 . . . . 150 GLY H . 19090 1 196 . 1 1 150 150 GLY N N 15 111.9780 0.0000 . 1 . . . . 150 GLY N . 19090 1 197 . 1 1 151 151 GLU H H 1 7.5866 0.0000 . 1 . . . . 151 GLU H . 19090 1 198 . 1 1 151 151 GLU N N 15 119.5472 0.0000 . 1 . . . . 151 GLU N . 19090 1 199 . 1 1 152 152 GLU H H 1 8.6306 0.0000 . 1 . . . . 152 GLU H . 19090 1 200 . 1 1 152 152 GLU N N 15 120.6398 0.0000 . 1 . . . . 152 GLU N . 19090 1 201 . 1 1 154 154 THR H H 1 9.3306 0.0000 . 1 . . . . 154 THR H . 19090 1 202 . 1 1 154 154 THR N N 15 114.7679 0.0000 . 1 . . . . 154 THR N . 19090 1 203 . 1 1 155 155 THR H H 1 8.2473 0.0000 . 1 . . . . 155 THR H . 19090 1 204 . 1 1 155 155 THR N N 15 115.4268 0.0000 . 1 . . . . 155 THR N . 19090 1 205 . 1 1 156 156 ARG H H 1 10.0330 0.0000 . 1 . . . . 156 ARG H . 19090 1 206 . 1 1 156 156 ARG N N 15 128.5958 0.0000 . 1 . . . . 156 ARG N . 19090 1 207 . 1 1 162 162 GLU H H 1 9.0775 0.0000 . 1 . . . . 162 GLU H . 19090 1 208 . 1 1 162 162 GLU N N 15 117.4833 0.0000 . 1 . . . . 162 GLU N . 19090 1 209 . 1 1 163 163 THR H H 1 7.2480 0.0000 . 1 . . . . 163 THR H . 19090 1 210 . 1 1 163 163 THR N N 15 116.7873 0.0000 . 1 . . . . 163 THR N . 19090 1 211 . 1 1 171 171 TYR H H 1 8.4072 0.0000 . 1 . . . . 171 TYR H . 19090 1 212 . 1 1 171 171 TYR N N 15 121.1291 0.0000 . 1 . . . . 171 TYR N . 19090 1 213 . 1 1 173 173 GLN H H 1 7.8336 0.0000 . 1 . . . . 173 GLN H . 19090 1 214 . 1 1 173 173 GLN N N 15 116.6955 0.0000 . 1 . . . . 173 GLN N . 19090 1 215 . 1 1 174 174 MET H H 1 8.5503 0.0000 . 1 . . . . 174 MET H . 19090 1 216 . 1 1 174 174 MET N N 15 113.8379 0.0000 . 1 . . . . 174 MET N . 19090 1 217 . 1 1 175 175 THR H H 1 7.8034 0.0000 . 1 . . . . 175 THR H . 19090 1 218 . 1 1 175 175 THR N N 15 118.0533 0.0000 . 1 . . . . 175 THR N . 19090 1 219 . 1 1 176 176 ALA H H 1 7.9156 0.0000 . 1 . . . . 176 ALA H . 19090 1 220 . 1 1 176 176 ALA N N 15 127.2390 0.0000 . 1 . . . . 176 ALA N . 19090 1 221 . 1 1 179 179 ILE H H 1 8.0826 0.0000 . 1 . . . . 179 ILE H . 19090 1 222 . 1 1 179 179 ILE N N 15 123.8534 0.0000 . 1 . . . . 179 ILE N . 19090 1 223 . 1 1 181 181 TYR H H 1 7.5589 0.0000 . 1 . . . . 181 TYR H . 19090 1 224 . 1 1 181 181 TYR N N 15 123.7096 0.0000 . 1 . . . . 181 TYR N . 19090 1 225 . 1 1 182 182 TYR H H 1 9.0117 0.0000 . 1 . . . . 182 TYR H . 19090 1 226 . 1 1 182 182 TYR N N 15 117.6695 0.0000 . 1 . . . . 182 TYR N . 19090 1 227 . 1 1 183 183 SER H H 1 8.2843 0.0000 . 1 . . . . 183 SER H . 19090 1 228 . 1 1 183 183 SER N N 15 120.5686 0.0000 . 1 . . . . 183 SER N . 19090 1 229 . 1 1 184 184 LYS H H 1 7.6172 0.0000 . 1 . . . . 184 LYS H . 19090 1 230 . 1 1 184 184 LYS N N 15 124.0801 0.0000 . 1 . . . . 184 LYS N . 19090 1 231 . 1 1 186 186 ALA H H 1 8.2523 0.0000 . 1 . . . . 186 ALA H . 19090 1 232 . 1 1 186 186 ALA N N 15 123.4925 0.0000 . 1 . . . . 186 ALA N . 19090 1 233 . 1 1 188 188 ALA H H 1 7.3949 0.0000 . 1 . . . . 188 ALA H . 19090 1 234 . 1 1 188 188 ALA N N 15 119.4012 0.0000 . 1 . . . . 188 ALA N . 19090 1 235 . 1 1 189 189 GLY H H 1 7.8271 0.0000 . 1 . . . . 189 GLY H . 19090 1 236 . 1 1 189 189 GLY N N 15 106.1128 0.0000 . 1 . . . . 189 GLY N . 19090 1 237 . 1 1 190 190 ASN H H 1 8.1363 0.0000 . 1 . . . . 190 ASN H . 19090 1 238 . 1 1 190 190 ASN N N 15 117.6099 0.0000 . 1 . . . . 190 ASN N . 19090 1 239 . 1 1 191 191 THR H H 1 7.4428 0.0000 . 1 . . . . 191 THR H . 19090 1 240 . 1 1 191 191 THR N N 15 113.5846 0.0000 . 1 . . . . 191 THR N . 19090 1 241 . 1 1 193 193 TYR H H 1 8.6260 0.0000 . 1 . . . . 193 TYR H . 19090 1 242 . 1 1 193 193 TYR N N 15 126.5171 0.0000 . 1 . . . . 193 TYR N . 19090 1 243 . 1 1 194 194 ALA H H 1 8.4910 0.0000 . 1 . . . . 194 ALA H . 19090 1 244 . 1 1 194 194 ALA N N 15 132.0351 0.0000 . 1 . . . . 194 ALA N . 19090 1 245 . 1 1 197 197 ASP H H 1 8.6669 0.0000 . 1 . . . . 197 ASP H . 19090 1 246 . 1 1 197 197 ASP N N 15 124.4510 0.0000 . 1 . . . . 197 ASP N . 19090 1 247 . 1 1 198 198 GLY H H 1 8.2786 0.0000 . 1 . . . . 198 GLY H . 19090 1 248 . 1 1 198 198 GLY N N 15 112.5156 0.0000 . 1 . . . . 198 GLY N . 19090 1 249 . 1 1 200 200 LYS H H 1 6.2851 0.0000 . 1 . . . . 200 LYS H . 19090 1 250 . 1 1 200 200 LYS N N 15 123.0754 0.0000 . 1 . . . . 200 LYS N . 19090 1 251 . 1 1 202 202 VAL H H 1 8.1664 0.0000 . 1 . . . . 202 VAL H . 19090 1 252 . 1 1 202 202 VAL N N 15 123.6975 0.0000 . 1 . . . . 202 VAL N . 19090 1 253 . 1 1 203 203 ALA H H 1 8.8123 0.0000 . 1 . . . . 203 ALA H . 19090 1 254 . 1 1 203 203 ALA N N 15 118.8235 0.0000 . 1 . . . . 203 ALA N . 19090 1 255 . 1 1 205 205 VAL H H 1 7.8972 0.0000 . 1 . . . . 205 VAL H . 19090 1 256 . 1 1 205 205 VAL N N 15 122.6075 0.0000 . 1 . . . . 205 VAL N . 19090 1 257 . 1 1 206 206 ARG H H 1 7.7203 0.0000 . 1 . . . . 206 ARG H . 19090 1 258 . 1 1 206 206 ARG N N 15 119.5612 0.0000 . 1 . . . . 206 ARG N . 19090 1 259 . 1 1 207 207 ALA H H 1 7.1966 0.0000 . 1 . . . . 207 ALA H . 19090 1 260 . 1 1 207 207 ALA N N 15 121.2959 0.0000 . 1 . . . . 207 ALA N . 19090 1 261 . 1 1 209 209 LEU H H 1 8.2910 0.0000 . 1 . . . . 209 LEU H . 19090 1 262 . 1 1 209 209 LEU N N 15 121.9173 0.0000 . 1 . . . . 209 LEU N . 19090 1 263 . 1 1 210 210 GLU H H 1 8.2119 0.0000 . 1 . . . . 210 GLU H . 19090 1 264 . 1 1 210 210 GLU N N 15 120.3607 0.0000 . 1 . . . . 210 GLU N . 19090 1 265 . 1 1 212 212 ILE H H 1 7.2062 0.0000 . 1 . . . . 212 ILE H . 19090 1 266 . 1 1 212 212 ILE N N 15 120.0420 0.0000 . 1 . . . . 212 ILE N . 19090 1 267 . 1 1 213 213 LEU H H 1 7.8741 0.0000 . 1 . . . . 213 LEU H . 19090 1 268 . 1 1 213 213 LEU N N 15 118.3586 0.0000 . 1 . . . . 213 LEU N . 19090 1 269 . 1 1 214 214 GLY H H 1 7.6483 0.0000 . 1 . . . . 214 GLY H . 19090 1 270 . 1 1 214 214 GLY N N 15 112.9057 0.0000 . 1 . . . . 214 GLY N . 19090 1 stop_ save_