data_25360 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25360 _Entry.Title ; Backbone 1H and 15N Chemical Shift Assignments for P177A mutant of Adenylate Kinase in complex with Ap5a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-11-21 _Entry.Accession_date 2014-11-21 _Entry.Last_release_date 2015-08-21 _Entry.Original_release_date 2015-08-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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 Michael Kovermann . . . 25360 2 Magnus Wolf-Watz . . . 25360 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25360 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 181 25360 '1H chemical shifts' 181 25360 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 . . 2015-08-21 . original BMRB . 25360 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25353 'P177A mutant of Adenylate Kinase' 25360 BMRB 25357 'Y171W mutant of Adenylate Kinase' 25360 BMRB 25361 'Y171W mutant of Adenylate Kinase in complex with Ap5a for state a' 25360 BMRB 25362 'Y171W mutant of Adenylate Kinase in complex with Ap5a for state b' 25360 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25360 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26138143 _Citation.Full_citation . _Citation.Title ; Structural basis for catalytically restrictive dynamics of a high-energy enzyme state ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 7644 _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 2015 _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 Michael Kovermann . . . 25360 1 2 Jorgen Aden . . . 25360 1 3 Christin Grundstrom . . . 25360 1 4 Elisabeth Sauer-Eriksson . . . 25360 1 5 Uwe Sauer . . . 25360 1 6 Magnus Wolf-Watz . . . 25360 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25360 _Assembly.ID 1 _Assembly.Name 'P177A mutant of Adenylate Kinase in complex with Ap5a' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 24326 _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 P177A' 1 $Adenylate_Kinase_P177A A . yes native no no . . . 25360 1 2 Ap5a 2 $entity_AP5 A . no na no no . . . 25360 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Inhibition of enzymatic activity of Adenylate Kinase by Ap5a' 25360 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Adenylate_Kinase_P177A _Entity.Sf_category entity _Entity.Sf_framecode Adenylate_Kinase_P177A _Entity.Entry_ID 25360 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Adenylate_Kinase_P177A _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 EETVRKRLVEYHQMTAALIG 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 1.85e-150 . . . . 25360 1 2 no BMRB 18685 . adenylate_kinase . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 3 no BMRB 18686 . adenylate_kinase . . . . . 100.00 214 99.07 99.07 8.37e-150 . . . . 25360 1 4 no BMRB 18687 . adenylate_kinase . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 5 no BMRB 19089 . adenylate_kinase_wild_type . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 6 no BMRB 19090 . adenylate_kinase_wild_type . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 7 no BMRB 19091 . adenylate_kinase_wild_type . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 8 no BMRB 19092 . adenylate_kinase_R156K_mutant . . . . . 100.00 214 99.07 99.53 5.06e-150 . . . . 25360 1 9 no BMRB 19093 . adenylate_kinase_R156K_mutant . . . . . 100.00 214 99.07 99.53 5.06e-150 . . . . 25360 1 10 no BMRB 25353 . Kinase . . . . . 100.00 214 100.00 100.00 1.26e-151 . . . . 25360 1 11 no BMRB 25357 . Adenylate_Kinase_Y171W . . . . . 100.00 214 99.07 99.53 2.80e-150 . . . . 25360 1 12 no BMRB 25361 . Adenylate_Kinase_Y171W . . . . . 100.00 214 99.07 99.53 2.80e-150 . . . . 25360 1 13 no BMRB 25362 . Adenylate_Kinase_Y171W . . . . . 100.00 214 99.07 99.53 2.80e-150 . . . . 25360 1 14 no BMRB 4152 . "Adenylate kinase" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 15 no BMRB 4193 . "Adenylate kinase" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 16 no BMRB 4350 . "Adenylate kinase from E. coli" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 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 1.85e-150 . . . . 25360 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 1.85e-150 . . . . 25360 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 2.22e-149 . . . . 25360 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 7.10e-148 . . . . 25360 1 21 no PDB 2ECK . "Structure Of Phosphotransferase" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 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 1.85e-150 . . . . 25360 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 2.64e-149 . . . . 25360 1 24 no PDB 3X2S . "Crystal Structure Of Pyrene-conjugated Adenylate Kinase" . . . . . 100.00 214 98.13 98.13 9.23e-148 . . . . 25360 1 25 no PDB 4AKE . "Adenylate Kinase" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 26 no PDB 4JZK . "Crystal Structure Of Adenylate Kinase Of E. Coli With Adp/amp Bound" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 27 no PDB 4X8H . "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant" . . . . . 100.00 214 100.00 100.00 1.26e-151 . . . . 25360 1 28 no PDB 4X8L . "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant In Complex With Inhibitor Ap5a" . . . . . 100.00 214 100.00 100.00 1.26e-151 . . . . 25360 1 29 no PDB 4X8M . "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant" . . . . . 100.00 214 99.07 99.53 2.80e-150 . . . . 25360 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 2.80e-150 . . . . 25360 1 31 no DBJ BAA14303 . "adenylate kinase [Escherichia coli K-12]" . . . . . 50.00 107 99.07 99.07 1.32e-67 . . . . 25360 1 32 no DBJ BAB33950 . "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 33 no DBJ BAE76253 . "adenylate kinase [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 34 no DBJ BAG76023 . "adenylate kinase [Escherichia coli SE11]" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 35 no DBJ BAI23848 . "adenylate kinase Adk [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 36 no EMBL CAA26840 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 37 no EMBL CAF33430 . "adenylate kinase [Escherichia coli]" . . . . . 71.96 154 99.35 99.35 5.13e-105 . . . . 25360 1 38 no EMBL CAF33431 . "adenylate kinase, partial [Escherichia coli]" . . . . . 71.96 154 99.35 99.35 5.13e-105 . . . . 25360 1 39 no EMBL CAF33432 . "adenylate kinase, partial [Escherichia coli]" . . . . . 71.96 154 99.35 99.35 5.13e-105 . . . . 25360 1 40 no EMBL CAF33433 . "adenylate kinase, partial [Escherichia coli]" . . . . . 71.96 154 99.35 99.35 5.13e-105 . . . . 25360 1 41 no GB AAA23461 . "adk ORF [Escherichia coli]" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 42 no GB AAB40228 . "adenylate kinase [Escherichia coli]" . . . . . 100.00 233 99.53 99.53 8.69e-151 . . . . 25360 1 43 no GB AAC73576 . "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 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 1.85e-150 . . . . 25360 1 45 no GB AAM94352 . "adenylate kinase [Escherichia coli]" . . . . . 79.91 171 99.42 99.42 1.29e-118 . . . . 25360 1 46 no REF NP_308554 . "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 47 no REF NP_415007 . "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 48 no REF NP_706367 . "adenylate kinase [Shigella flexneri 2a str. 301]" . . . . . 100.00 214 99.07 99.07 2.27e-149 . . . . 25360 1 49 no REF WP_001220233 . "MULTISPECIES: adenylate kinase [Proteobacteria]" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 25360 1 50 no REF WP_001220235 . "adenylate kinase [Shigella flexneri]" . . . . . 100.00 214 99.07 99.07 2.27e-149 . . . . 25360 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 1.85e-150 . . . . 25360 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 1.85e-150 . . . . 25360 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 1.85e-150 . . . . 25360 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 1.85e-150 . . . . 25360 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 1.85e-150 . . . . 25360 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 1 MET . 25360 1 2 2 ARG . 25360 1 3 3 ILE . 25360 1 4 4 ILE . 25360 1 5 5 LEU . 25360 1 6 6 LEU . 25360 1 7 7 GLY . 25360 1 8 8 ALA . 25360 1 9 9 PRO . 25360 1 10 10 GLY . 25360 1 11 11 ALA . 25360 1 12 12 GLY . 25360 1 13 13 LYS . 25360 1 14 14 GLY . 25360 1 15 15 THR . 25360 1 16 16 GLN . 25360 1 17 17 ALA . 25360 1 18 18 GLN . 25360 1 19 19 PHE . 25360 1 20 20 ILE . 25360 1 21 21 MET . 25360 1 22 22 GLU . 25360 1 23 23 LYS . 25360 1 24 24 TYR . 25360 1 25 25 GLY . 25360 1 26 26 ILE . 25360 1 27 27 PRO . 25360 1 28 28 GLN . 25360 1 29 29 ILE . 25360 1 30 30 SER . 25360 1 31 31 THR . 25360 1 32 32 GLY . 25360 1 33 33 ASP . 25360 1 34 34 MET . 25360 1 35 35 LEU . 25360 1 36 36 ARG . 25360 1 37 37 ALA . 25360 1 38 38 ALA . 25360 1 39 39 VAL . 25360 1 40 40 LYS . 25360 1 41 41 SER . 25360 1 42 42 GLY . 25360 1 43 43 SER . 25360 1 44 44 GLU . 25360 1 45 45 LEU . 25360 1 46 46 GLY . 25360 1 47 47 LYS . 25360 1 48 48 GLN . 25360 1 49 49 ALA . 25360 1 50 50 LYS . 25360 1 51 51 ASP . 25360 1 52 52 ILE . 25360 1 53 53 MET . 25360 1 54 54 ASP . 25360 1 55 55 ALA . 25360 1 56 56 GLY . 25360 1 57 57 LYS . 25360 1 58 58 LEU . 25360 1 59 59 VAL . 25360 1 60 60 THR . 25360 1 61 61 ASP . 25360 1 62 62 GLU . 25360 1 63 63 LEU . 25360 1 64 64 VAL . 25360 1 65 65 ILE . 25360 1 66 66 ALA . 25360 1 67 67 LEU . 25360 1 68 68 VAL . 25360 1 69 69 LYS . 25360 1 70 70 GLU . 25360 1 71 71 ARG . 25360 1 72 72 ILE . 25360 1 73 73 ALA . 25360 1 74 74 GLN . 25360 1 75 75 GLU . 25360 1 76 76 ASP . 25360 1 77 77 CYS . 25360 1 78 78 ARG . 25360 1 79 79 ASN . 25360 1 80 80 GLY . 25360 1 81 81 PHE . 25360 1 82 82 LEU . 25360 1 83 83 LEU . 25360 1 84 84 ASP . 25360 1 85 85 GLY . 25360 1 86 86 PHE . 25360 1 87 87 PRO . 25360 1 88 88 ARG . 25360 1 89 89 THR . 25360 1 90 90 ILE . 25360 1 91 91 PRO . 25360 1 92 92 GLN . 25360 1 93 93 ALA . 25360 1 94 94 ASP . 25360 1 95 95 ALA . 25360 1 96 96 MET . 25360 1 97 97 LYS . 25360 1 98 98 GLU . 25360 1 99 99 ALA . 25360 1 100 100 GLY . 25360 1 101 101 ILE . 25360 1 102 102 ASN . 25360 1 103 103 VAL . 25360 1 104 104 ASP . 25360 1 105 105 TYR . 25360 1 106 106 VAL . 25360 1 107 107 LEU . 25360 1 108 108 GLU . 25360 1 109 109 PHE . 25360 1 110 110 ASP . 25360 1 111 111 VAL . 25360 1 112 112 PRO . 25360 1 113 113 ASP . 25360 1 114 114 GLU . 25360 1 115 115 LEU . 25360 1 116 116 ILE . 25360 1 117 117 VAL . 25360 1 118 118 ASP . 25360 1 119 119 ARG . 25360 1 120 120 ILE . 25360 1 121 121 VAL . 25360 1 122 122 GLY . 25360 1 123 123 ARG . 25360 1 124 124 ARG . 25360 1 125 125 VAL . 25360 1 126 126 HIS . 25360 1 127 127 ALA . 25360 1 128 128 PRO . 25360 1 129 129 SER . 25360 1 130 130 GLY . 25360 1 131 131 ARG . 25360 1 132 132 VAL . 25360 1 133 133 TYR . 25360 1 134 134 HIS . 25360 1 135 135 VAL . 25360 1 136 136 LYS . 25360 1 137 137 PHE . 25360 1 138 138 ASN . 25360 1 139 139 PRO . 25360 1 140 140 PRO . 25360 1 141 141 LYS . 25360 1 142 142 VAL . 25360 1 143 143 GLU . 25360 1 144 144 GLY . 25360 1 145 145 LYS . 25360 1 146 146 ASP . 25360 1 147 147 ASP . 25360 1 148 148 VAL . 25360 1 149 149 THR . 25360 1 150 150 GLY . 25360 1 151 151 GLU . 25360 1 152 152 GLU . 25360 1 153 153 LEU . 25360 1 154 154 THR . 25360 1 155 155 THR . 25360 1 156 156 ARG . 25360 1 157 157 LYS . 25360 1 158 158 ASP . 25360 1 159 159 ASP . 25360 1 160 160 GLN . 25360 1 161 161 GLU . 25360 1 162 162 GLU . 25360 1 163 163 THR . 25360 1 164 164 VAL . 25360 1 165 165 ARG . 25360 1 166 166 LYS . 25360 1 167 167 ARG . 25360 1 168 168 LEU . 25360 1 169 169 VAL . 25360 1 170 170 GLU . 25360 1 171 171 TYR . 25360 1 172 172 HIS . 25360 1 173 173 GLN . 25360 1 174 174 MET . 25360 1 175 175 THR . 25360 1 176 176 ALA . 25360 1 177 177 ALA . 25360 1 178 178 LEU . 25360 1 179 179 ILE . 25360 1 180 180 GLY . 25360 1 181 181 TYR . 25360 1 182 182 TYR . 25360 1 183 183 SER . 25360 1 184 184 LYS . 25360 1 185 185 GLU . 25360 1 186 186 ALA . 25360 1 187 187 GLU . 25360 1 188 188 ALA . 25360 1 189 189 GLY . 25360 1 190 190 ASN . 25360 1 191 191 THR . 25360 1 192 192 LYS . 25360 1 193 193 TYR . 25360 1 194 194 ALA . 25360 1 195 195 LYS . 25360 1 196 196 VAL . 25360 1 197 197 ASP . 25360 1 198 198 GLY . 25360 1 199 199 THR . 25360 1 200 200 LYS . 25360 1 201 201 PRO . 25360 1 202 202 VAL . 25360 1 203 203 ALA . 25360 1 204 204 GLU . 25360 1 205 205 VAL . 25360 1 206 206 ARG . 25360 1 207 207 ALA . 25360 1 208 208 ASP . 25360 1 209 209 LEU . 25360 1 210 210 GLU . 25360 1 211 211 LYS . 25360 1 212 212 ILE . 25360 1 213 213 LEU . 25360 1 214 214 GLY . 25360 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 25360 1 . ARG 2 2 25360 1 . ILE 3 3 25360 1 . ILE 4 4 25360 1 . LEU 5 5 25360 1 . LEU 6 6 25360 1 . GLY 7 7 25360 1 . ALA 8 8 25360 1 . PRO 9 9 25360 1 . GLY 10 10 25360 1 . ALA 11 11 25360 1 . GLY 12 12 25360 1 . LYS 13 13 25360 1 . GLY 14 14 25360 1 . THR 15 15 25360 1 . GLN 16 16 25360 1 . ALA 17 17 25360 1 . GLN 18 18 25360 1 . PHE 19 19 25360 1 . ILE 20 20 25360 1 . MET 21 21 25360 1 . GLU 22 22 25360 1 . LYS 23 23 25360 1 . TYR 24 24 25360 1 . GLY 25 25 25360 1 . ILE 26 26 25360 1 . PRO 27 27 25360 1 . GLN 28 28 25360 1 . ILE 29 29 25360 1 . SER 30 30 25360 1 . THR 31 31 25360 1 . GLY 32 32 25360 1 . ASP 33 33 25360 1 . MET 34 34 25360 1 . LEU 35 35 25360 1 . ARG 36 36 25360 1 . ALA 37 37 25360 1 . ALA 38 38 25360 1 . VAL 39 39 25360 1 . LYS 40 40 25360 1 . SER 41 41 25360 1 . GLY 42 42 25360 1 . SER 43 43 25360 1 . GLU 44 44 25360 1 . LEU 45 45 25360 1 . GLY 46 46 25360 1 . LYS 47 47 25360 1 . GLN 48 48 25360 1 . ALA 49 49 25360 1 . LYS 50 50 25360 1 . ASP 51 51 25360 1 . ILE 52 52 25360 1 . MET 53 53 25360 1 . ASP 54 54 25360 1 . ALA 55 55 25360 1 . GLY 56 56 25360 1 . LYS 57 57 25360 1 . LEU 58 58 25360 1 . VAL 59 59 25360 1 . THR 60 60 25360 1 . ASP 61 61 25360 1 . GLU 62 62 25360 1 . LEU 63 63 25360 1 . VAL 64 64 25360 1 . ILE 65 65 25360 1 . ALA 66 66 25360 1 . LEU 67 67 25360 1 . VAL 68 68 25360 1 . LYS 69 69 25360 1 . GLU 70 70 25360 1 . ARG 71 71 25360 1 . ILE 72 72 25360 1 . ALA 73 73 25360 1 . GLN 74 74 25360 1 . GLU 75 75 25360 1 . ASP 76 76 25360 1 . CYS 77 77 25360 1 . ARG 78 78 25360 1 . ASN 79 79 25360 1 . GLY 80 80 25360 1 . PHE 81 81 25360 1 . LEU 82 82 25360 1 . LEU 83 83 25360 1 . ASP 84 84 25360 1 . GLY 85 85 25360 1 . PHE 86 86 25360 1 . PRO 87 87 25360 1 . ARG 88 88 25360 1 . THR 89 89 25360 1 . ILE 90 90 25360 1 . PRO 91 91 25360 1 . GLN 92 92 25360 1 . ALA 93 93 25360 1 . ASP 94 94 25360 1 . ALA 95 95 25360 1 . MET 96 96 25360 1 . LYS 97 97 25360 1 . GLU 98 98 25360 1 . ALA 99 99 25360 1 . GLY 100 100 25360 1 . ILE 101 101 25360 1 . ASN 102 102 25360 1 . VAL 103 103 25360 1 . ASP 104 104 25360 1 . TYR 105 105 25360 1 . VAL 106 106 25360 1 . LEU 107 107 25360 1 . GLU 108 108 25360 1 . PHE 109 109 25360 1 . ASP 110 110 25360 1 . VAL 111 111 25360 1 . PRO 112 112 25360 1 . ASP 113 113 25360 1 . GLU 114 114 25360 1 . LEU 115 115 25360 1 . ILE 116 116 25360 1 . VAL 117 117 25360 1 . ASP 118 118 25360 1 . ARG 119 119 25360 1 . ILE 120 120 25360 1 . VAL 121 121 25360 1 . GLY 122 122 25360 1 . ARG 123 123 25360 1 . ARG 124 124 25360 1 . VAL 125 125 25360 1 . HIS 126 126 25360 1 . ALA 127 127 25360 1 . PRO 128 128 25360 1 . SER 129 129 25360 1 . GLY 130 130 25360 1 . ARG 131 131 25360 1 . VAL 132 132 25360 1 . TYR 133 133 25360 1 . HIS 134 134 25360 1 . VAL 135 135 25360 1 . LYS 136 136 25360 1 . PHE 137 137 25360 1 . ASN 138 138 25360 1 . PRO 139 139 25360 1 . PRO 140 140 25360 1 . LYS 141 141 25360 1 . VAL 142 142 25360 1 . GLU 143 143 25360 1 . GLY 144 144 25360 1 . LYS 145 145 25360 1 . ASP 146 146 25360 1 . ASP 147 147 25360 1 . VAL 148 148 25360 1 . THR 149 149 25360 1 . GLY 150 150 25360 1 . GLU 151 151 25360 1 . GLU 152 152 25360 1 . LEU 153 153 25360 1 . THR 154 154 25360 1 . THR 155 155 25360 1 . ARG 156 156 25360 1 . LYS 157 157 25360 1 . ASP 158 158 25360 1 . ASP 159 159 25360 1 . GLN 160 160 25360 1 . GLU 161 161 25360 1 . GLU 162 162 25360 1 . THR 163 163 25360 1 . VAL 164 164 25360 1 . ARG 165 165 25360 1 . LYS 166 166 25360 1 . ARG 167 167 25360 1 . LEU 168 168 25360 1 . VAL 169 169 25360 1 . GLU 170 170 25360 1 . TYR 171 171 25360 1 . HIS 172 172 25360 1 . GLN 173 173 25360 1 . MET 174 174 25360 1 . THR 175 175 25360 1 . ALA 176 176 25360 1 . ALA 177 177 25360 1 . LEU 178 178 25360 1 . ILE 179 179 25360 1 . GLY 180 180 25360 1 . TYR 181 181 25360 1 . TYR 182 182 25360 1 . SER 183 183 25360 1 . LYS 184 184 25360 1 . GLU 185 185 25360 1 . ALA 186 186 25360 1 . GLU 187 187 25360 1 . ALA 188 188 25360 1 . GLY 189 189 25360 1 . ASN 190 190 25360 1 . THR 191 191 25360 1 . LYS 192 192 25360 1 . TYR 193 193 25360 1 . ALA 194 194 25360 1 . LYS 195 195 25360 1 . VAL 196 196 25360 1 . ASP 197 197 25360 1 . GLY 198 198 25360 1 . THR 199 199 25360 1 . LYS 200 200 25360 1 . PRO 201 201 25360 1 . VAL 202 202 25360 1 . ALA 203 203 25360 1 . GLU 204 204 25360 1 . VAL 205 205 25360 1 . ARG 206 206 25360 1 . ALA 207 207 25360 1 . ASP 208 208 25360 1 . LEU 209 209 25360 1 . GLU 210 210 25360 1 . LYS 211 211 25360 1 . ILE 212 212 25360 1 . LEU 213 213 25360 1 . GLY 214 214 25360 1 stop_ save_ save_entity_AP5 _Entity.Sf_category entity _Entity.Sf_framecode entity_AP5 _Entity.Entry_ID 25360 _Entity.ID 2 _Entity.BMRB_code AP5 _Entity.Name BIS(ADENOSINE)-5'-PENTAPHOSPHATE _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 AP5 _Entity.Nonpolymer_comp_label $chem_comp_AP5 _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 916.367 _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 BIS(ADENOSINE)-5'-PENTAPHOSPHATE BMRB 25360 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BIS(ADENOSINE)-5'-PENTAPHOSPHATE BMRB 25360 2 AP5 'Three letter code' 25360 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 AP5 $chem_comp_AP5 25360 2 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 25360 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Adenylate_Kinase_P177A . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 25360 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 25360 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Adenylate_Kinase_P177A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pEAK-91 vector' . . . 25360 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AP5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AP5 _Chem_comp.Entry_ID 25360 _Chem_comp.ID AP5 _Chem_comp.Provenance PDB _Chem_comp.Name BIS(ADENOSINE)-5'-PENTAPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AP5 _Chem_comp.PDB_code AP5 _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 AP5 _Chem_comp.Number_atoms_all 86 _Chem_comp.Number_atoms_nh 57 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/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 . _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 'C20 H29 N10 O22 P5' _Chem_comp.Formula_weight 916.367 _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 1AKE _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 ; InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 ; InChI InChI 1.03 25360 AP5 ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O ; SMILES_CANONICAL CACTVS 3.341 25360 AP5 ; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O ; SMILES CACTVS 3.341 25360 AP5 OIMACDRJUANHTJ-XPWFQUROSA-N InChIKey InChI 1.03 25360 AP5 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25360 AP5 ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25360 AP5 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]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25360 AP5 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 PA PA PA PA . P . . S 0 . . . 1 no no . . . . 22.201 . 6.089 . 19.452 . -0.998 0.944 5.000 1 . 25360 AP5 O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 22.416 . 6.745 . 18.144 . 0.236 1.740 5.175 2 . 25360 AP5 O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 21.476 . 6.864 . 20.478 . -2.217 1.922 4.613 3 . 25360 AP5 O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 21.770 . 4.549 . 19.290 . -0.780 -0.132 3.823 4 . 25360 AP5 PB PB PB PB . P . . S 0 . . . 1 no no . . . . 20.344 . 3.896 . 18.917 . -0.443 0.700 2.487 5 . 25360 AP5 O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 20.857 . 2.643 . 18.377 . 0.783 1.500 2.701 6 . 25360 AP5 O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 19.561 . 4.700 . 17.951 . -1.671 1.682 2.143 7 . 25360 AP5 O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 19.580 . 3.556 . 20.304 . -0.212 -0.319 1.262 8 . 25360 AP5 PG PG PG PG . P . . N 0 . . . 1 no no . . . . 17.985 . 3.557 . 20.606 . 0.118 0.577 -0.033 9 . 25360 AP5 O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 17.476 . 4.926 . 20.866 . -1.018 1.482 -0.310 10 . 25360 AP5 O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 17.289 . 2.760 . 19.558 . 1.443 1.449 0.242 11 . 25360 AP5 O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 18.082 . 2.680 . 21.967 . 0.362 -0.383 -1.301 12 . 25360 AP5 PD PD PD PD . P . . S 0 . . . 1 no no . . . . 16.945 . 2.326 . 23.101 . 0.686 0.574 -2.554 13 . 25360 AP5 O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 16.975 . 0.838 . 23.248 . -0.460 1.479 -2.793 14 . 25360 AP5 O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 17.317 . 3.050 . 24.336 . 2.001 1.446 -2.237 15 . 25360 AP5 O3D O3D O3D O3D . O . . N 0 . . . 1 no no . . . . 15.397 . 2.495 . 22.602 . 0.942 -0.325 -3.865 16 . 25360 AP5 PE PE PE PE . P . . S 0 . . . 1 no no . . . . 14.541 . 3.700 . 21.938 . 1.258 0.691 -5.073 17 . 25360 AP5 O1E O1E O1E O1E . O . . N 0 . . . 1 no no . . . . 14.837 . 5.089 . 22.338 . 0.103 1.594 -5.273 18 . 25360 AP5 O2E O2E O2E O2E . O . . N 0 . . . 1 no no . . . . 14.021 . 3.514 . 20.557 . 2.564 1.562 -4.713 19 . 25360 AP5 O5F O5F O5F AO5* . O . . N 0 . . . 1 no no . . . . 23.694 . 5.984 . 20.010 . -1.340 0.176 6.373 20 . 25360 AP5 C5F C5F C5F AC5* . C . . N 0 . . . 1 no no . . . . 23.863 . 5.533 . 21.343 . -1.522 1.180 7.373 21 . 25360 AP5 C4F C4F C4F AC4* . C . . R 0 . . . 1 no no . . . . 24.868 . 6.417 . 22.062 . -1.852 0.513 8.710 22 . 25360 AP5 O4F O4F O4F AO4* . O . . N 0 . . . 1 no no . . . . 26.197 . 6.203 . 21.583 . -0.764 -0.337 9.130 23 . 25360 AP5 C3F C3F C3F AC3* . C . . S 0 . . . 1 no no . . . . 24.677 . 7.945 . 21.924 . -1.977 1.574 9.827 24 . 25360 AP5 O3F O3F O3F AO3* . O . . N 0 . . . 1 no no . . . . 25.346 . 8.532 . 23.016 . -3.349 1.898 10.058 25 . 25360 AP5 C2F C2F C2F AC2* . C . . R 0 . . . 1 no no . . . . 25.443 . 8.295 . 20.628 . -1.364 0.886 11.069 26 . 25360 AP5 O2F O2F O2F AO2* . O . . N 0 . . . 1 no no . . . . 26.145 . 9.548 . 20.716 . -2.339 0.767 12.107 27 . 25360 AP5 C1F C1F C1F AC1* . C . . R 0 . . . 1 no no . . . . 26.421 . 7.150 . 20.562 . -0.939 -0.506 10.554 28 . 25360 AP5 N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 27.112 . 6.824 . 19.345 . 0.319 -0.919 11.178 29 . 25360 AP5 C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 26.489 . 6.695 . 18.135 . 1.574 -0.648 10.719 30 . 25360 AP5 N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 27.295 . 6.275 . 17.223 . 2.461 -1.166 11.518 31 . 25360 AP5 C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 28.529 . 6.124 . 17.797 . 1.834 -1.796 12.540 32 . 25360 AP5 C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 29.735 . 5.649 . 17.285 . 2.262 -2.520 13.665 33 . 25360 AP5 N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 29.771 . 5.190 . 16.024 . 3.610 -2.701 13.920 34 . 25360 AP5 N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 30.793 . 5.669 . 18.130 . 1.342 -3.022 14.483 35 . 25360 AP5 C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 30.595 . 6.010 . 19.414 . 0.054 -2.854 14.248 36 . 25360 AP5 N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 29.508 . 6.464 . 20.023 . -0.392 -2.188 13.204 37 . 25360 AP5 C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 28.440 . 6.487 . 19.168 . 0.452 -1.650 12.331 38 . 25360 AP5 O5J O5J O5J BO5* . O . . N 0 . . . 1 no no . . . . 13.178 . 3.399 . 22.744 . 1.526 -0.144 -6.422 39 . 25360 AP5 C5J C5J C5J BC5* . C . . N 0 . . . 1 no no . . . . 13.096 . 3.370 . 24.177 . 1.799 0.808 -7.451 40 . 25360 AP5 C4J C4J C4J BC4* . C . . R 0 . . . 1 no no . . . . 11.797 . 2.648 . 24.646 . 2.063 0.075 -8.768 41 . 25360 AP5 O4J O4J O4J BO4* . O . . N 0 . . . 1 no no . . . . 10.642 . 3.052 . 23.872 . 0.897 -0.670 -9.155 42 . 25360 AP5 C3J C3J C3J BC3* . C . . S 0 . . . 1 no no . . . . 11.850 . 1.118 . 24.442 . 2.352 1.095 -9.887 43 . 25360 AP5 O3J O3J O3J BO3* . O . . N 0 . . . 1 no no . . . . 12.535 . 0.450 . 25.490 . 3.654 0.888 -10.437 44 . 25360 AP5 C2J C2J C2J BC2* . C . . R 0 . . . 1 no no . . . . 10.402 . 0.698 . 24.318 . 1.260 0.805 -10.951 45 . 25360 AP5 O2J O2J O2J BO2* . O . . N 0 . . . 1 no no . . . . 9.706 . 0.889 . 25.519 . 1.805 0.871 -12.270 46 . 25360 AP5 C1J C1J C1J BC1* . C . . R 0 . . . 1 no no . . . . 10.066 . 1.830 . 23.414 . 0.840 -0.644 -10.598 47 . 25360 AP5 N9B N9B N9B BN9 . N . . N 0 . . . 1 yes no . . . . 9.747 . 1.616 . 22.023 . -0.520 -0.918 -11.065 48 . 25360 AP5 C8B C8B C8B BC8 . C . . N 0 . . . 1 yes no . . . . 10.182 . 2.374 . 20.967 . -1.675 -0.641 -10.395 49 . 25360 AP5 N7B N7B N7B BN7 . N . . N 0 . . . 1 yes no . . . . 9.821 . 1.888 . 19.815 . -2.700 -1.016 -11.102 50 . 25360 AP5 C5B C5B C5B BC5 . C . . N 0 . . . 1 yes no . . . . 9.099 . 0.730 . 20.087 . -2.271 -1.556 -12.268 51 . 25360 AP5 C6B C6B C6B BC6 . C . . N 0 . . . 1 yes no . . . . 8.487 . -0.225 . 19.272 . -2.905 -2.115 -13.391 52 . 25360 AP5 N6B N6B N6B BN6 . N . . N 0 . . . 1 no no . . . . 8.669 . -0.222 . 17.956 . -4.285 -2.198 -13.457 53 . 25360 AP5 N1B N1B N1B BN1 . N . . N 0 . . . 1 yes no . . . . 7.799 . -1.199 . 19.879 . -2.148 -2.563 -14.388 54 . 25360 AP5 C2B C2B C2B BC2 . C . . N 0 . . . 1 yes no . . . . 7.763 . -1.199 . 21.208 . -0.831 -2.488 -14.333 55 . 25360 AP5 N3B N3B N3B BN3 . N . . N 0 . . . 1 yes no . . . . 8.373 . -0.426 . 22.108 . -0.194 -1.973 -13.303 56 . 25360 AP5 C4B C4B C4B BC4 . C . . N 0 . . . 1 yes no . . . . 9.034 . 0.571 . 21.499 . -0.867 -1.495 -12.261 57 . 25360 AP5 HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 21.337 . 6.442 . 21.318 . -3.000 1.364 4.509 58 . 25360 AP5 HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 18.720 . 4.315 . 17.731 . -2.448 1.122 2.011 59 . 25360 AP5 HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 16.355 . 2.760 . 19.734 . 2.159 0.823 0.418 60 . 25360 AP5 HOD2 HOD2 HOD2 2HOD . H . . N 0 . . . 0 no no . . . . 16.660 . 2.845 . 24.991 . 2.723 0.820 -2.088 61 . 25360 AP5 HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 no no . . . . 13.519 . 4.220 . 20.167 . 3.292 0.937 -4.591 62 . 25360 AP5 H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 22.893 . 5.469 . 21.890 . -2.341 1.838 7.083 63 . 25360 AP5 H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 24.144 . 4.455 . 21.388 . -0.606 1.762 7.474 64 . 25360 AP5 H4F H4F H4F AH4* . H . . N 0 . . . 1 no no . . . . 24.696 . 6.114 . 23.121 . -2.774 -0.061 8.629 65 . 25360 AP5 H3F H3F H3F AH3* . H . . N 0 . . . 1 no no . . . . 23.613 . 8.280 . 21.898 . -1.412 2.469 9.567 66 . 25360 AP5 HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 25.228 . 9.470 . 22.931 . -3.364 2.562 10.762 67 . 25360 AP5 H2F H2F H2F AH2* . H . . N 0 . . . 1 no no . . . . 24.778 . 8.414 . 19.740 . -0.496 1.441 11.424 68 . 25360 AP5 HO2A HO2A HO2A AHO2 . H . . N 0 . . . 0 no no . . . . 26.615 . 9.763 . 19.919 . -2.607 1.666 12.343 69 . 25360 AP5 H1F H1F H1F AH1* . H . . N 0 . . . 1 no no . . . . 27.422 . 7.575 . 20.805 . -1.720 -1.239 10.755 70 . 25360 AP5 H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 25.430 . 6.910 . 17.914 . 1.798 -0.086 9.824 71 . 25360 AP5 H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 30.653 . 4.842 . 15.649 . 3.893 -3.200 14.703 72 . 25360 AP5 H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 29.411 . 5.913 . 15.400 . 4.272 -2.333 13.314 73 . 25360 AP5 H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 31.469 . 5.898 . 20.077 . -0.659 -3.279 14.938 74 . 25360 AP5 H51B H51B H51B BH51 . H . . N 0 . . . 0 no no . . . . 14.006 . 2.915 . 24.632 . 0.941 1.470 -7.570 75 . 25360 AP5 H52B H52B H52B BH52 . H . . N 0 . . . 0 no no . . . . 13.179 . 4.392 . 24.614 . 2.676 1.395 -7.180 76 . 25360 AP5 H4J H4J H4J BH4* . H . . N 0 . . . 1 no no . . . . 11.718 . 2.924 . 25.723 . 2.912 -0.598 -8.653 77 . 25360 AP5 H3J H3J H3J BH3* . H . . N 0 . . . 1 no no . . . . 12.435 . 0.839 . 23.534 . 2.255 2.112 -9.509 78 . 25360 AP5 HO3B HO3B HO3B BHO3 . H . . N 0 . . . 0 no no . . . . 12.567 . -0.491 . 25.364 . 3.751 1.514 -11.169 79 . 25360 AP5 H2J H2J H2J BH2* . H . . N 0 . . . 1 no no . . . . 10.191 . -0.355 . 24.021 . 0.420 1.491 -10.844 80 . 25360 AP5 HO2B HO2B HO2B BHO2 . H . . N 0 . . . 0 no no . . . . 8.796 . 0.625 . 25.441 . 2.046 1.795 -12.427 81 . 25360 AP5 H1J H1J H1J BH1* . H . . N 0 . . . 1 no no . . . . 8.964 . 1.972 . 23.508 . 1.542 -1.361 -11.023 82 . 25360 AP5 H8B H8B H8B BH8 . H . . N 0 . . . 1 no no . . . . 10.775 . 3.301 . 21.038 . -1.729 -0.178 -9.421 83 . 25360 AP5 H61B H61B H61B BH61 . H . . N 0 . . . 0 no no . . . . 8.222 . -0.919 . 17.360 . -4.710 -2.586 -14.238 84 . 25360 AP5 H62B H62B H62B BH62 . H . . N 0 . . . 0 no no . . . . 9.672 . -0.248 . 17.775 . -4.826 -1.868 -12.723 85 . 25360 AP5 H2B H2B H2B BH2 . H . . N 0 . . . 1 no no . . . . 7.112 . -1.977 . 21.640 . -0.254 -2.864 -15.165 86 . 25360 AP5 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 PA O1A no N 1 . 25360 AP5 2 . SING PA O2A no N 2 . 25360 AP5 3 . SING PA O3A no N 3 . 25360 AP5 4 . SING PA O5F no N 4 . 25360 AP5 5 . SING O2A HOA2 no N 5 . 25360 AP5 6 . SING O3A PB no N 6 . 25360 AP5 7 . DOUB PB O1B no N 7 . 25360 AP5 8 . SING PB O2B no N 8 . 25360 AP5 9 . SING PB O3B no N 9 . 25360 AP5 10 . SING O2B HOB2 no N 10 . 25360 AP5 11 . SING O3B PG no N 11 . 25360 AP5 12 . DOUB PG O1G no N 12 . 25360 AP5 13 . SING PG O2G no N 13 . 25360 AP5 14 . SING PG O3G no N 14 . 25360 AP5 15 . SING O2G HOG2 no N 15 . 25360 AP5 16 . SING O3G PD no N 16 . 25360 AP5 17 . DOUB PD O1D no N 17 . 25360 AP5 18 . SING PD O2D no N 18 . 25360 AP5 19 . SING PD O3D no N 19 . 25360 AP5 20 . SING O2D HOD2 no N 20 . 25360 AP5 21 . SING O3D PE no N 21 . 25360 AP5 22 . DOUB PE O1E no N 22 . 25360 AP5 23 . SING PE O2E no N 23 . 25360 AP5 24 . SING PE O5J no N 24 . 25360 AP5 25 . SING O2E HOE2 no N 25 . 25360 AP5 26 . SING O5F C5F no N 26 . 25360 AP5 27 . SING C5F C4F no N 27 . 25360 AP5 28 . SING C5F H51A no N 28 . 25360 AP5 29 . SING C5F H52A no N 29 . 25360 AP5 30 . SING C4F O4F no N 30 . 25360 AP5 31 . SING C4F C3F no N 31 . 25360 AP5 32 . SING C4F H4F no N 32 . 25360 AP5 33 . SING O4F C1F no N 33 . 25360 AP5 34 . SING C3F O3F no N 34 . 25360 AP5 35 . SING C3F C2F no N 35 . 25360 AP5 36 . SING C3F H3F no N 36 . 25360 AP5 37 . SING O3F HO3A no N 37 . 25360 AP5 38 . SING C2F O2F no N 38 . 25360 AP5 39 . SING C2F C1F no N 39 . 25360 AP5 40 . SING C2F H2F no N 40 . 25360 AP5 41 . SING O2F HO2A no N 41 . 25360 AP5 42 . SING C1F N9A no N 42 . 25360 AP5 43 . SING C1F H1F no N 43 . 25360 AP5 44 . SING N9A C8A yes N 44 . 25360 AP5 45 . SING N9A C4A yes N 45 . 25360 AP5 46 . DOUB C8A N7A yes N 46 . 25360 AP5 47 . SING C8A H8A no N 47 . 25360 AP5 48 . SING N7A C5A yes N 48 . 25360 AP5 49 . SING C5A C6A yes N 49 . 25360 AP5 50 . DOUB C5A C4A yes N 50 . 25360 AP5 51 . SING C6A N6A no N 51 . 25360 AP5 52 . DOUB C6A N1A yes N 52 . 25360 AP5 53 . SING N6A H61A no N 53 . 25360 AP5 54 . SING N6A H62A no N 54 . 25360 AP5 55 . SING N1A C2A yes N 55 . 25360 AP5 56 . DOUB C2A N3A yes N 56 . 25360 AP5 57 . SING C2A H2A no N 57 . 25360 AP5 58 . SING N3A C4A yes N 58 . 25360 AP5 59 . SING O5J C5J no N 59 . 25360 AP5 60 . SING C5J C4J no N 60 . 25360 AP5 61 . SING C5J H51B no N 61 . 25360 AP5 62 . SING C5J H52B no N 62 . 25360 AP5 63 . SING C4J O4J no N 63 . 25360 AP5 64 . SING C4J C3J no N 64 . 25360 AP5 65 . SING C4J H4J no N 65 . 25360 AP5 66 . SING O4J C1J no N 66 . 25360 AP5 67 . SING C3J O3J no N 67 . 25360 AP5 68 . SING C3J C2J no N 68 . 25360 AP5 69 . SING C3J H3J no N 69 . 25360 AP5 70 . SING O3J HO3B no N 70 . 25360 AP5 71 . SING C2J O2J no N 71 . 25360 AP5 72 . SING C2J C1J no N 72 . 25360 AP5 73 . SING C2J H2J no N 73 . 25360 AP5 74 . SING O2J HO2B no N 74 . 25360 AP5 75 . SING C1J N9B no N 75 . 25360 AP5 76 . SING C1J H1J no N 76 . 25360 AP5 77 . SING N9B C8B yes N 77 . 25360 AP5 78 . SING N9B C4B yes N 78 . 25360 AP5 79 . DOUB C8B N7B yes N 79 . 25360 AP5 80 . SING C8B H8B no N 80 . 25360 AP5 81 . SING N7B C5B yes N 81 . 25360 AP5 82 . SING C5B C6B yes N 82 . 25360 AP5 83 . DOUB C5B C4B yes N 83 . 25360 AP5 84 . SING C6B N6B no N 84 . 25360 AP5 85 . DOUB C6B N1B yes N 85 . 25360 AP5 86 . SING N6B H61B no N 86 . 25360 AP5 87 . SING N6B H62B no N 87 . 25360 AP5 88 . SING N1B C2B yes N 88 . 25360 AP5 89 . DOUB C2B N3B yes N 89 . 25360 AP5 90 . SING C2B H2B no N 90 . 25360 AP5 91 . SING N3B C4B yes N 91 . 25360 AP5 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25360 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% H2O/50% 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 P177A' '[U-100% 15N]' . . 1 $Adenylate_Kinase_P177A . . 0.7 . . mM . . . . 25360 1 2 Ap5a 'natural abundance' . . 2 $entity_AP5 . . 3 . . mM . . . . 25360 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25360 1 4 MOPS 'natural abundance' . . . . . . 30 . . mM . . . . 25360 1 5 H2O 'natural abundance' . . . . . . 50 . . % . . . . 25360 1 6 D2O 'natural abundance' . . . . . . 50 . . % . . . . 25360 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 25360 _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 25360 1 pressure 1 . atm 25360 1 temperature 298 . K 25360 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25360 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25360 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25360 1 'Johnson, One Moon Scientific' . . 25360 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25360 1 'data analysis' 25360 1 processing 25360 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 25360 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 25360 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 25360 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 25360 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25360 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25360 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25360 _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 na indirect 1 . . . . . . . . . 25360 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.1013287 . . . . . . . . . 25360 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 25360 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.02 _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' . . . 25360 1 2 '3D 1H-15N NOESY' . . . 25360 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 25360 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 9.51413 0.005 . . . . . . 2 ARG HN . 25360 1 2 . 1 1 2 2 ARG N N 15 124.859 0.02 . . . . . . 2 ARG N . 25360 1 3 . 1 1 3 3 ILE H H 1 8.10911 0.005 . . . . . . 3 ILE HN . 25360 1 4 . 1 1 3 3 ILE N N 15 123.446 0.02 . . . . . . 3 ILE N . 25360 1 5 . 1 1 5 5 LEU H H 1 8.2619 0.005 . . . . . . 5 LEU HN . 25360 1 6 . 1 1 5 5 LEU N N 15 124.256 0.02 . . . . . . 5 LEU N . 25360 1 7 . 1 1 6 6 LEU H H 1 9.34817 0.005 . . . . . . 6 LEU HN . 25360 1 8 . 1 1 6 6 LEU N N 15 125.798 0.02 . . . . . . 6 LEU N . 25360 1 9 . 1 1 7 7 GLY H H 1 8.95008 0.005 . . . . . . 7 GLY HN . 25360 1 10 . 1 1 7 7 GLY N N 15 109.454 0.02 . . . . . . 7 GLY N . 25360 1 11 . 1 1 8 8 ALA H H 1 8.78261 0.005 . . . . . . 8 ALA HN . 25360 1 12 . 1 1 8 8 ALA N N 15 126.254 0.02 . . . . . . 8 ALA N . 25360 1 13 . 1 1 11 11 ALA H H 1 7.81387 0.005 . . . . . . 11 ALA HN . 25360 1 14 . 1 1 11 11 ALA N N 15 120.297 0.02 . . . . . . 11 ALA N . 25360 1 15 . 1 1 12 12 GLY H H 1 7.98341 0.005 . . . . . . 12 GLY HN . 25360 1 16 . 1 1 12 12 GLY N N 15 105.169 0.02 . . . . . . 12 GLY N . 25360 1 17 . 1 1 16 16 GLN H H 1 7.51195 0.005 . . . . . . 16 GLN HN . 25360 1 18 . 1 1 16 16 GLN N N 15 117.144 0.02 . . . . . . 16 GLN N . 25360 1 19 . 1 1 17 17 ALA H H 1 9.06008 0.005 . . . . . . 17 ALA HN . 25360 1 20 . 1 1 17 17 ALA N N 15 123.81 0.02 . . . . . . 17 ALA N . 25360 1 21 . 1 1 18 18 GLN H H 1 7.16383 0.005 . . . . . . 18 GLN HN . 25360 1 22 . 1 1 18 18 GLN N N 15 114.075 0.02 . . . . . . 18 GLN N . 25360 1 23 . 1 1 19 19 PHE H H 1 6.68749 0.005 . . . . . . 19 PHE HN . 25360 1 24 . 1 1 19 19 PHE N N 15 117.737 0.02 . . . . . . 19 PHE N . 25360 1 25 . 1 1 22 22 GLU H H 1 7.393 0.005 . . . . . . 22 GLU HN . 25360 1 26 . 1 1 22 22 GLU N N 15 118.26 0.02 . . . . . . 22 GLU N . 25360 1 27 . 1 1 23 23 LYS H H 1 7.94119 0.005 . . . . . . 23 LYS HN . 25360 1 28 . 1 1 23 23 LYS N N 15 118.887 0.02 . . . . . . 23 LYS N . 25360 1 29 . 1 1 24 24 TYR H H 1 8.08429 0.005 . . . . . . 24 TYR HN . 25360 1 30 . 1 1 24 24 TYR N N 15 113.036 0.02 . . . . . . 24 TYR N . 25360 1 31 . 1 1 25 25 GLY H H 1 7.661 0.005 . . . . . . 25 GLY HN . 25360 1 32 . 1 1 25 25 GLY N N 15 109.506 0.02 . . . . . . 25 GLY N . 25360 1 33 . 1 1 26 26 ILE H H 1 6.78051 0.005 . . . . . . 26 ILE HN . 25360 1 34 . 1 1 26 26 ILE N N 15 112.324 0.02 . . . . . . 26 ILE N . 25360 1 35 . 1 1 28 28 GLN H H 1 7.98699 0.005 . . . . . . 28 GLN HN . 25360 1 36 . 1 1 28 28 GLN N N 15 121.12 0.02 . . . . . . 28 GLN N . 25360 1 37 . 1 1 29 29 ILE H H 1 9.61176 0.005 . . . . . . 29 ILE HN . 25360 1 38 . 1 1 29 29 ILE N N 15 131.901 0.02 . . . . . . 29 ILE N . 25360 1 39 . 1 1 30 30 SER H H 1 8.64888 0.005 . . . . . . 30 SER HN . 25360 1 40 . 1 1 30 30 SER N N 15 121.374 0.02 . . . . . . 30 SER N . 25360 1 41 . 1 1 31 31 THR H H 1 7.82882 0.005 . . . . . . 31 THR HN . 25360 1 42 . 1 1 31 31 THR N N 15 118.408 0.02 . . . . . . 31 THR N . 25360 1 43 . 1 1 32 32 GLY H H 1 9.87682 0.005 . . . . . . 32 GLY HN . 25360 1 44 . 1 1 32 32 GLY N N 15 111.399 0.02 . . . . . . 32 GLY N . 25360 1 45 . 1 1 33 33 ASP H H 1 7.93979 0.005 . . . . . . 33 ASP HN . 25360 1 46 . 1 1 33 33 ASP N N 15 122.241 0.02 . . . . . . 33 ASP N . 25360 1 47 . 1 1 35 35 LEU H H 1 8.5924 0.005 . . . . . . 35 LEU HN . 25360 1 48 . 1 1 35 35 LEU N N 15 122.049 0.02 . . . . . . 35 LEU N . 25360 1 49 . 1 1 36 36 ARG H H 1 8.50326 0.005 . . . . . . 36 ARG HN . 25360 1 50 . 1 1 36 36 ARG N N 15 119.108 0.02 . . . . . . 36 ARG N . 25360 1 51 . 1 1 37 37 ALA H H 1 8.04704 0.005 . . . . . . 37 ALA HN . 25360 1 52 . 1 1 37 37 ALA N N 15 122.549 0.02 . . . . . . 37 ALA N . 25360 1 53 . 1 1 40 40 LYS H H 1 7.82244 0.005 . . . . . . 40 LYS HN . 25360 1 54 . 1 1 40 40 LYS N N 15 120.541 0.02 . . . . . . 40 LYS N . 25360 1 55 . 1 1 41 41 SER H H 1 7.93991 0.005 . . . . . . 41 SER HN . 25360 1 56 . 1 1 41 41 SER N N 15 112.669 0.02 . . . . . . 41 SER N . 25360 1 57 . 1 1 42 42 GLY H H 1 7.69969 0.005 . . . . . . 42 GLY HN . 25360 1 58 . 1 1 42 42 GLY N N 15 109.862 0.02 . . . . . . 42 GLY N . 25360 1 59 . 1 1 43 43 SER H H 1 7.57162 0.005 . . . . . . 43 SER HN . 25360 1 60 . 1 1 43 43 SER N N 15 114.313 0.02 . . . . . . 43 SER N . 25360 1 61 . 1 1 44 44 GLU H H 1 8.89009 0.005 . . . . . . 44 GLU HN . 25360 1 62 . 1 1 44 44 GLU N N 15 121.913 0.02 . . . . . . 44 GLU N . 25360 1 63 . 1 1 45 45 LEU H H 1 8.12142 0.005 . . . . . . 45 LEU HN . 25360 1 64 . 1 1 45 45 LEU N N 15 120.179 0.02 . . . . . . 45 LEU N . 25360 1 65 . 1 1 46 46 GLY H H 1 7.75008 0.005 . . . . . . 46 GLY HN . 25360 1 66 . 1 1 46 46 GLY N N 15 107.044 0.02 . . . . . . 46 GLY N . 25360 1 67 . 1 1 47 47 LYS H H 1 8.23328 0.005 . . . . . . 47 LYS HN . 25360 1 68 . 1 1 47 47 LYS N N 15 120.983 0.02 . . . . . . 47 LYS N . 25360 1 69 . 1 1 48 48 GLN H H 1 7.58479 0.005 . . . . . . 48 GLN HN . 25360 1 70 . 1 1 48 48 GLN N N 15 117.126 0.02 . . . . . . 48 GLN N . 25360 1 71 . 1 1 50 50 LYS H H 1 7.88928 0.005 . . . . . . 50 LYS HN . 25360 1 72 . 1 1 50 50 LYS N N 15 118.066 0.02 . . . . . . 50 LYS N . 25360 1 73 . 1 1 51 51 ASP H H 1 8.09527 0.005 . . . . . . 51 ASP HN . 25360 1 74 . 1 1 51 51 ASP N N 15 116.305 0.02 . . . . . . 51 ASP N . 25360 1 75 . 1 1 52 52 ILE H H 1 7.20169 0.005 . . . . . . 52 ILE HN . 25360 1 76 . 1 1 52 52 ILE N N 15 121.109 0.02 . . . . . . 52 ILE N . 25360 1 77 . 1 1 53 53 MET H H 1 8.19722 0.005 . . . . . . 53 MET HN . 25360 1 78 . 1 1 53 53 MET N N 15 118.413 0.02 . . . . . . 53 MET N . 25360 1 79 . 1 1 54 54 ASP H H 1 8.45339 0.005 . . . . . . 54 ASP HN . 25360 1 80 . 1 1 54 54 ASP N N 15 120.405 0.02 . . . . . . 54 ASP N . 25360 1 81 . 1 1 55 55 ALA H H 1 7.13824 0.005 . . . . . . 55 ALA HN . 25360 1 82 . 1 1 55 55 ALA N N 15 119.356 0.02 . . . . . . 55 ALA N . 25360 1 83 . 1 1 56 56 GLY H H 1 7.92711 0.005 . . . . . . 56 GLY HN . 25360 1 84 . 1 1 56 56 GLY N N 15 106.11 0.02 . . . . . . 56 GLY N . 25360 1 85 . 1 1 57 57 LYS H H 1 7.16282 0.005 . . . . . . 57 LYS HN . 25360 1 86 . 1 1 57 57 LYS N N 15 117.833 0.02 . . . . . . 57 LYS N . 25360 1 87 . 1 1 58 58 LEU H H 1 8.92676 0.005 . . . . . . 58 LEU HN . 25360 1 88 . 1 1 58 58 LEU N N 15 120.529 0.02 . . . . . . 58 LEU N . 25360 1 89 . 1 1 59 59 VAL H H 1 8.81326 0.005 . . . . . . 59 VAL HN . 25360 1 90 . 1 1 59 59 VAL N N 15 121.691 0.02 . . . . . . 59 VAL N . 25360 1 91 . 1 1 60 60 THR H H 1 7.07469 0.005 . . . . . . 60 THR HN . 25360 1 92 . 1 1 60 60 THR N N 15 118.295 0.02 . . . . . . 60 THR N . 25360 1 93 . 1 1 61 61 ASP H H 1 8.86255 0.005 . . . . . . 61 ASP HN . 25360 1 94 . 1 1 61 61 ASP N N 15 126.136 0.02 . . . . . . 61 ASP N . 25360 1 95 . 1 1 62 62 GLU H H 1 9.29575 0.005 . . . . . . 62 GLU HN . 25360 1 96 . 1 1 62 62 GLU N N 15 116.484 0.02 . . . . . . 62 GLU N . 25360 1 97 . 1 1 63 63 LEU H H 1 6.89649 0.005 . . . . . . 63 LEU HN . 25360 1 98 . 1 1 63 63 LEU N N 15 117.121 0.02 . . . . . . 63 LEU N . 25360 1 99 . 1 1 64 64 VAL H H 1 7.06001 0.005 . . . . . . 64 VAL HN . 25360 1 100 . 1 1 64 64 VAL N N 15 115.712 0.02 . . . . . . 64 VAL N . 25360 1 101 . 1 1 65 65 ILE H H 1 8.79169 0.005 . . . . . . 65 ILE HN . 25360 1 102 . 1 1 65 65 ILE N N 15 119.934 0.02 . . . . . . 65 ILE N . 25360 1 103 . 1 1 66 66 ALA H H 1 7.08624 0.005 . . . . . . 66 ALA HN . 25360 1 104 . 1 1 66 66 ALA N N 15 119.468 0.02 . . . . . . 66 ALA N . 25360 1 105 . 1 1 67 67 LEU H H 1 7.08889 0.005 . . . . . . 67 LEU HN . 25360 1 106 . 1 1 67 67 LEU N N 15 118.066 0.02 . . . . . . 67 LEU N . 25360 1 107 . 1 1 68 68 VAL H H 1 7.78772 0.005 . . . . . . 68 VAL HN . 25360 1 108 . 1 1 68 68 VAL N N 15 119.349 0.02 . . . . . . 68 VAL N . 25360 1 109 . 1 1 69 69 LYS H H 1 8.29921 0.005 . . . . . . 69 LYS HN . 25360 1 110 . 1 1 69 69 LYS N N 15 118.031 0.02 . . . . . . 69 LYS N . 25360 1 111 . 1 1 70 70 GLU H H 1 7.29197 0.005 . . . . . . 70 GLU HN . 25360 1 112 . 1 1 70 70 GLU N N 15 116.426 0.02 . . . . . . 70 GLU N . 25360 1 113 . 1 1 71 71 ARG H H 1 7.38008 0.005 . . . . . . 71 ARG HN . 25360 1 114 . 1 1 71 71 ARG N N 15 120.171 0.02 . . . . . . 71 ARG N . 25360 1 115 . 1 1 72 72 ILE H H 1 8.13373 0.005 . . . . . . 72 ILE HN . 25360 1 116 . 1 1 72 72 ILE N N 15 111.753 0.02 . . . . . . 72 ILE N . 25360 1 117 . 1 1 73 73 ALA H H 1 6.79285 0.005 . . . . . . 73 ALA HN . 25360 1 118 . 1 1 73 73 ALA N N 15 121.346 0.02 . . . . . . 73 ALA N . 25360 1 119 . 1 1 74 74 GLN H H 1 7.12484 0.005 . . . . . . 74 GLN HN . 25360 1 120 . 1 1 74 74 GLN N N 15 116.424 0.02 . . . . . . 74 GLN N . 25360 1 121 . 1 1 75 75 GLU H H 1 8.8889 0.005 . . . . . . 75 GLU HN . 25360 1 122 . 1 1 75 75 GLU N N 15 121.812 0.02 . . . . . . 75 GLU N . 25360 1 123 . 1 1 76 76 ASP H H 1 8.40164 0.005 . . . . . . 76 ASP HN . 25360 1 124 . 1 1 76 76 ASP N N 15 117.463 0.02 . . . . . . 76 ASP N . 25360 1 125 . 1 1 77 77 CYS H H 1 7.58716 0.005 . . . . . . 77 CYS HN . 25360 1 126 . 1 1 77 77 CYS N N 15 117.934 0.02 . . . . . . 77 CYS N . 25360 1 127 . 1 1 78 78 ARG H H 1 7.64254 0.005 . . . . . . 78 ARG HN . 25360 1 128 . 1 1 78 78 ARG N N 15 121.865 0.02 . . . . . . 78 ARG N . 25360 1 129 . 1 1 79 79 ASN H H 1 8.34772 0.005 . . . . . . 79 ASN HN . 25360 1 130 . 1 1 79 79 ASN N N 15 115.145 0.02 . . . . . . 79 ASN N . 25360 1 131 . 1 1 80 80 GLY H H 1 7.30423 0.005 . . . . . . 80 GLY HN . 25360 1 132 . 1 1 80 80 GLY N N 15 107.405 0.02 . . . . . . 80 GLY N . 25360 1 133 . 1 1 81 81 PHE H H 1 7.5059 0.005 . . . . . . 81 PHE HN . 25360 1 134 . 1 1 81 81 PHE N N 15 109.378 0.02 . . . . . . 81 PHE N . 25360 1 135 . 1 1 82 82 LEU H H 1 8.65659 0.005 . . . . . . 82 LEU HN . 25360 1 136 . 1 1 82 82 LEU N N 15 121.561 0.02 . . . . . . 82 LEU N . 25360 1 137 . 1 1 83 83 LEU H H 1 9.58636 0.005 . . . . . . 83 LEU HN . 25360 1 138 . 1 1 83 83 LEU N N 15 127.772 0.02 . . . . . . 83 LEU N . 25360 1 139 . 1 1 84 84 ASP H H 1 8.53909 0.005 . . . . . . 84 ASP HN . 25360 1 140 . 1 1 84 84 ASP N N 15 123.571 0.02 . . . . . . 84 ASP N . 25360 1 141 . 1 1 88 88 ARG H H 1 8.18476 0.005 . . . . . . 88 ARG HN . 25360 1 142 . 1 1 88 88 ARG N N 15 116.078 0.02 . . . . . . 88 ARG N . 25360 1 143 . 1 1 89 89 THR H H 1 6.99596 0.005 . . . . . . 89 THR HN . 25360 1 144 . 1 1 89 89 THR N N 15 107.184 0.02 . . . . . . 89 THR N . 25360 1 145 . 1 1 90 90 ILE H H 1 9.57833 0.005 . . . . . . 90 ILE HN . 25360 1 146 . 1 1 90 90 ILE N N 15 123.461 0.02 . . . . . . 90 ILE N . 25360 1 147 . 1 1 92 92 GLN H H 1 7.10031 0.005 . . . . . . 92 GLN HN . 25360 1 148 . 1 1 92 92 GLN N N 15 115.373 0.02 . . . . . . 92 GLN N . 25360 1 149 . 1 1 93 93 ALA H H 1 7.4441 0.005 . . . . . . 93 ALA HN . 25360 1 150 . 1 1 93 93 ALA N N 15 123.918 0.02 . . . . . . 93 ALA N . 25360 1 151 . 1 1 94 94 ASP H H 1 9.08977 0.005 . . . . . . 94 ASP HN . 25360 1 152 . 1 1 94 94 ASP N N 15 120.76 0.02 . . . . . . 94 ASP N . 25360 1 153 . 1 1 95 95 ALA H H 1 7.87761 0.005 . . . . . . 95 ALA HN . 25360 1 154 . 1 1 95 95 ALA N N 15 122.177 0.02 . . . . . . 95 ALA N . 25360 1 155 . 1 1 96 96 MET H H 1 7.44347 0.005 . . . . . . 96 MET HN . 25360 1 156 . 1 1 96 96 MET N N 15 117.121 0.02 . . . . . . 96 MET N . 25360 1 157 . 1 1 97 97 LYS H H 1 7.54982 0.005 . . . . . . 97 LYS HN . 25360 1 158 . 1 1 97 97 LYS N N 15 120.865 0.02 . . . . . . 97 LYS N . 25360 1 159 . 1 1 98 98 GLU H H 1 8.59232 0.005 . . . . . . 98 GLU HN . 25360 1 160 . 1 1 98 98 GLU N N 15 120.875 0.02 . . . . . . 98 GLU N . 25360 1 161 . 1 1 99 99 ALA H H 1 7.23902 0.005 . . . . . . 99 ALA HN . 25360 1 162 . 1 1 99 99 ALA N N 15 118.179 0.02 . . . . . . 99 ALA N . 25360 1 163 . 1 1 100 100 GLY H H 1 7.82499 0.005 . . . . . . 100 GLY HN . 25360 1 164 . 1 1 100 100 GLY N N 15 107.867 0.02 . . . . . . 100 GLY N . 25360 1 165 . 1 1 101 101 ILE H H 1 8.02842 0.005 . . . . . . 101 ILE HN . 25360 1 166 . 1 1 101 101 ILE N N 15 121.14 0.02 . . . . . . 101 ILE N . 25360 1 167 . 1 1 102 102 ASN H H 1 7.95475 0.005 . . . . . . 102 ASN HN . 25360 1 168 . 1 1 102 102 ASN N N 15 124.984 0.02 . . . . . . 102 ASN N . 25360 1 169 . 1 1 103 103 VAL H H 1 8.78383 0.005 . . . . . . 103 VAL HN . 25360 1 170 . 1 1 103 103 VAL N N 15 113.617 0.02 . . . . . . 103 VAL N . 25360 1 171 . 1 1 105 105 TYR H H 1 7.46943 0.005 . . . . . . 105 TYR HN . 25360 1 172 . 1 1 105 105 TYR N N 15 115.018 0.02 . . . . . . 105 TYR N . 25360 1 173 . 1 1 106 106 VAL H H 1 8.69357 0.005 . . . . . . 106 VAL HN . 25360 1 174 . 1 1 106 106 VAL N N 15 123.102 0.02 . . . . . . 106 VAL N . 25360 1 175 . 1 1 107 107 LEU H H 1 8.48908 0.005 . . . . . . 107 LEU HN . 25360 1 176 . 1 1 107 107 LEU N N 15 125.087 0.02 . . . . . . 107 LEU N . 25360 1 177 . 1 1 109 109 PHE H H 1 9.20647 0.005 . . . . . . 109 PHE HN . 25360 1 178 . 1 1 109 109 PHE N N 15 128.489 0.02 . . . . . . 109 PHE N . 25360 1 179 . 1 1 110 110 ASP H H 1 8.75792 0.005 . . . . . . 110 ASP HN . 25360 1 180 . 1 1 110 110 ASP N N 15 125.665 0.02 . . . . . . 110 ASP N . 25360 1 181 . 1 1 111 111 VAL H H 1 7.47178 0.005 . . . . . . 111 VAL HN . 25360 1 182 . 1 1 111 111 VAL N N 15 124.973 0.02 . . . . . . 111 VAL N . 25360 1 183 . 1 1 113 113 ASP H H 1 8.60625 0.005 . . . . . . 113 ASP HN . 25360 1 184 . 1 1 113 113 ASP N N 15 121.694 0.02 . . . . . . 113 ASP N . 25360 1 185 . 1 1 114 114 GLU H H 1 9.00224 0.005 . . . . . . 114 GLU HN . 25360 1 186 . 1 1 114 114 GLU N N 15 115.026 0.02 . . . . . . 114 GLU N . 25360 1 187 . 1 1 115 115 LEU H H 1 7.0896 0.005 . . . . . . 115 LEU HN . 25360 1 188 . 1 1 115 115 LEU N N 15 118.19 0.02 . . . . . . 115 LEU N . 25360 1 189 . 1 1 116 116 ILE H H 1 7.27853 0.005 . . . . . . 116 ILE HN . 25360 1 190 . 1 1 116 116 ILE N N 15 119.585 0.02 . . . . . . 116 ILE N . 25360 1 191 . 1 1 117 117 VAL H H 1 8.03204 0.005 . . . . . . 117 VAL HN . 25360 1 192 . 1 1 117 117 VAL N N 15 118.419 0.02 . . . . . . 117 VAL N . 25360 1 193 . 1 1 118 118 ASP H H 1 7.75359 0.005 . . . . . . 118 ASP HN . 25360 1 194 . 1 1 118 118 ASP N N 15 116.739 0.02 . . . . . . 118 ASP N . 25360 1 195 . 1 1 119 119 ARG H H 1 7.99444 0.005 . . . . . . 119 ARG HN . 25360 1 196 . 1 1 119 119 ARG N N 15 118.995 0.02 . . . . . . 119 ARG N . 25360 1 197 . 1 1 120 120 ILE H H 1 8.0822 0.005 . . . . . . 120 ILE HN . 25360 1 198 . 1 1 120 120 ILE N N 15 117.132 0.02 . . . . . . 120 ILE N . 25360 1 199 . 1 1 121 121 VAL H H 1 8.30951 0.005 . . . . . . 121 VAL HN . 25360 1 200 . 1 1 121 121 VAL N N 15 116.894 0.02 . . . . . . 121 VAL N . 25360 1 201 . 1 1 122 122 GLY H H 1 7.1648 0.005 . . . . . . 122 GLY HN . 25360 1 202 . 1 1 122 122 GLY N N 15 104.598 0.02 . . . . . . 122 GLY N . 25360 1 203 . 1 1 123 123 ARG H H 1 7.59659 0.005 . . . . . . 123 ARG HN . 25360 1 204 . 1 1 123 123 ARG N N 15 121.929 0.02 . . . . . . 123 ARG N . 25360 1 205 . 1 1 124 124 ARG H H 1 8.35287 0.005 . . . . . . 124 ARG HN . 25360 1 206 . 1 1 124 124 ARG N N 15 128.785 0.02 . . . . . . 124 ARG N . 25360 1 207 . 1 1 125 125 VAL H H 1 9.24927 0.005 . . . . . . 125 VAL HN . 25360 1 208 . 1 1 125 125 VAL N N 15 116.545 0.02 . . . . . . 125 VAL N . 25360 1 209 . 1 1 126 126 HIS H H 1 9.07513 0.005 . . . . . . 126 HIS HN . 25360 1 210 . 1 1 126 126 HIS N N 15 125.656 0.02 . . . . . . 126 HIS N . 25360 1 211 . 1 1 127 127 ALA H H 1 8.94648 0.005 . . . . . . 127 ALA HN . 25360 1 212 . 1 1 127 127 ALA N N 15 129.197 0.02 . . . . . . 127 ALA N . 25360 1 213 . 1 1 129 129 SER H H 1 6.7044 0.005 . . . . . . 129 SER HN . 25360 1 214 . 1 1 129 129 SER N N 15 107.624 0.02 . . . . . . 129 SER N . 25360 1 215 . 1 1 130 130 GLY H H 1 8.43983 0.005 . . . . . . 130 GLY HN . 25360 1 216 . 1 1 130 130 GLY N N 15 112.915 0.02 . . . . . . 130 GLY N . 25360 1 217 . 1 1 131 131 ARG H H 1 8.36412 0.005 . . . . . . 131 ARG HN . 25360 1 218 . 1 1 131 131 ARG N N 15 121.934 0.02 . . . . . . 131 ARG N . 25360 1 219 . 1 1 132 132 VAL H H 1 7.93238 0.005 . . . . . . 132 VAL HN . 25360 1 220 . 1 1 132 132 VAL N N 15 118.701 0.02 . . . . . . 132 VAL N . 25360 1 221 . 1 1 133 133 TYR H H 1 9.24216 0.005 . . . . . . 133 TYR HN . 25360 1 222 . 1 1 133 133 TYR N N 15 125.209 0.02 . . . . . . 133 TYR N . 25360 1 223 . 1 1 134 134 HIS H H 1 8.37541 0.005 . . . . . . 134 HIS HN . 25360 1 224 . 1 1 134 134 HIS N N 15 122.049 0.02 . . . . . . 134 HIS N . 25360 1 225 . 1 1 135 135 VAL H H 1 7.89081 0.005 . . . . . . 135 VAL HN . 25360 1 226 . 1 1 135 135 VAL N N 15 120.05 0.02 . . . . . . 135 VAL N . 25360 1 227 . 1 1 136 136 LYS H H 1 9.47514 0.005 . . . . . . 136 LYS HN . 25360 1 228 . 1 1 136 136 LYS N N 15 120.056 0.02 . . . . . . 136 LYS N . 25360 1 229 . 1 1 137 137 PHE H H 1 9.02675 0.005 . . . . . . 137 PHE HN . 25360 1 230 . 1 1 137 137 PHE N N 15 118.067 0.02 . . . . . . 137 PHE N . 25360 1 231 . 1 1 138 138 ASN H H 1 7.94132 0.005 . . . . . . 138 ASN HN . 25360 1 232 . 1 1 138 138 ASN N N 15 113.119 0.02 . . . . . . 138 ASN N . 25360 1 233 . 1 1 141 141 LYS H H 1 10.0597 0.005 . . . . . . 141 LYS HN . 25360 1 234 . 1 1 141 141 LYS N N 15 123.91 0.02 . . . . . . 141 LYS N . 25360 1 235 . 1 1 142 142 VAL H H 1 8.73475 0.005 . . . . . . 142 VAL HN . 25360 1 236 . 1 1 142 142 VAL N N 15 120.646 0.02 . . . . . . 142 VAL N . 25360 1 237 . 1 1 143 143 GLU H H 1 8.07034 0.005 . . . . . . 143 GLU HN . 25360 1 238 . 1 1 143 143 GLU N N 15 125.57 0.02 . . . . . . 143 GLU N . 25360 1 239 . 1 1 144 144 GLY H H 1 8.7179 0.005 . . . . . . 144 GLY HN . 25360 1 240 . 1 1 144 144 GLY N N 15 111.616 0.02 . . . . . . 144 GLY N . 25360 1 241 . 1 1 145 145 LYS H H 1 7.91256 0.005 . . . . . . 145 LYS HN . 25360 1 242 . 1 1 145 145 LYS N N 15 119.457 0.02 . . . . . . 145 LYS N . 25360 1 243 . 1 1 146 146 ASP H H 1 8.9765 0.005 . . . . . . 146 ASP HN . 25360 1 244 . 1 1 146 146 ASP N N 15 119.93 0.02 . . . . . . 146 ASP N . 25360 1 245 . 1 1 147 147 ASP H H 1 7.86525 0.005 . . . . . . 147 ASP HN . 25360 1 246 . 1 1 147 147 ASP N N 15 126.967 0.02 . . . . . . 147 ASP N . 25360 1 247 . 1 1 148 148 VAL H H 1 6.27051 0.005 . . . . . . 148 VAL HN . 25360 1 248 . 1 1 148 148 VAL N N 15 115.256 0.02 . . . . . . 148 VAL N . 25360 1 249 . 1 1 149 149 THR H H 1 7.43371 0.005 . . . . . . 149 THR HN . 25360 1 250 . 1 1 149 149 THR N N 15 105.532 0.02 . . . . . . 149 THR N . 25360 1 251 . 1 1 150 150 GLY H H 1 7.76396 0.005 . . . . . . 150 GLY HN . 25360 1 252 . 1 1 150 150 GLY N N 15 111.146 0.02 . . . . . . 150 GLY N . 25360 1 253 . 1 1 151 151 GLU H H 1 7.57 0.005 . . . . . . 151 GLU HN . 25360 1 254 . 1 1 151 151 GLU N N 15 118.645 0.02 . . . . . . 151 GLU N . 25360 1 255 . 1 1 152 152 GLU H H 1 8.61906 0.005 . . . . . . 152 GLU HN . 25360 1 256 . 1 1 152 152 GLU N N 15 119.819 0.02 . . . . . . 152 GLU N . 25360 1 257 . 1 1 153 153 LEU H H 1 7.84015 0.005 . . . . . . 153 LEU HN . 25360 1 258 . 1 1 153 153 LEU N N 15 121.177 0.02 . . . . . . 153 LEU N . 25360 1 259 . 1 1 154 154 THR H H 1 9.26988 0.005 . . . . . . 154 THR HN . 25360 1 260 . 1 1 154 154 THR N N 15 113.61 0.02 . . . . . . 154 THR N . 25360 1 261 . 1 1 155 155 THR H H 1 8.24587 0.005 . . . . . . 155 THR HN . 25360 1 262 . 1 1 155 155 THR N N 15 113.729 0.02 . . . . . . 155 THR N . 25360 1 263 . 1 1 156 156 ARG H H 1 9.76817 0.005 . . . . . . 156 ARG HN . 25360 1 264 . 1 1 156 156 ARG N N 15 126.964 0.02 . . . . . . 156 ARG N . 25360 1 265 . 1 1 158 158 ASP H H 1 8.56864 0.005 . . . . . . 158 ASP HN . 25360 1 266 . 1 1 158 158 ASP N N 15 113.144 0.02 . . . . . . 158 ASP N . 25360 1 267 . 1 1 159 159 ASP H H 1 7.26597 0.005 . . . . . . 159 ASP HN . 25360 1 268 . 1 1 159 159 ASP N N 15 121.923 0.02 . . . . . . 159 ASP N . 25360 1 269 . 1 1 160 160 GLN H H 1 7.01066 0.005 . . . . . . 160 GLN HN . 25360 1 270 . 1 1 160 160 GLN N N 15 117.602 0.02 . . . . . . 160 GLN N . 25360 1 271 . 1 1 161 161 GLU H H 1 9.14208 0.005 . . . . . . 161 GLU HN . 25360 1 272 . 1 1 161 161 GLU N N 15 124.859 0.02 . . . . . . 161 GLU N . 25360 1 273 . 1 1 162 162 GLU H H 1 9.10653 0.005 . . . . . . 162 GLU HN . 25360 1 274 . 1 1 162 162 GLU N N 15 116.43 0.02 . . . . . . 162 GLU N . 25360 1 275 . 1 1 163 163 THR H H 1 7.23824 0.005 . . . . . . 163 THR HN . 25360 1 276 . 1 1 163 163 THR N N 15 115.838 0.02 . . . . . . 163 THR N . 25360 1 277 . 1 1 164 164 VAL H H 1 8.40928 0.005 . . . . . . 164 VAL HN . 25360 1 278 . 1 1 164 164 VAL N N 15 123.687 0.02 . . . . . . 164 VAL N . 25360 1 279 . 1 1 165 165 ARG H H 1 8.17062 0.005 . . . . . . 165 ARG HN . 25360 1 280 . 1 1 165 165 ARG N N 15 117.606 0.02 . . . . . . 165 ARG N . 25360 1 281 . 1 1 166 166 LYS H H 1 7.45693 0.005 . . . . . . 166 LYS HN . 25360 1 282 . 1 1 166 166 LYS N N 15 119.588 0.02 . . . . . . 166 LYS N . 25360 1 283 . 1 1 170 170 GLU H H 1 7.88017 0.005 . . . . . . 170 GLU HN . 25360 1 284 . 1 1 170 170 GLU N N 15 119.34 0.02 . . . . . . 170 GLU N . 25360 1 285 . 1 1 171 171 TYR H H 1 8.13906 0.005 . . . . . . 171 TYR HN . 25360 1 286 . 1 1 171 171 TYR N N 15 119.55 0.02 . . . . . . 171 TYR N . 25360 1 287 . 1 1 172 172 HIS H H 1 8.40089 0.005 . . . . . . 172 HIS HN . 25360 1 288 . 1 1 172 172 HIS N N 15 119.122 0.02 . . . . . . 172 HIS N . 25360 1 289 . 1 1 174 174 MET H H 1 8.31136 0.005 . . . . . . 174 MET HN . 25360 1 290 . 1 1 174 174 MET N N 15 114.448 0.02 . . . . . . 174 MET N . 25360 1 291 . 1 1 175 175 THR H H 1 7.69741 0.005 . . . . . . 175 THR HN . 25360 1 292 . 1 1 175 175 THR N N 15 116.429 0.02 . . . . . . 175 THR N . 25360 1 293 . 1 1 176 176 ALA H H 1 7.77666 0.005 . . . . . . 176 ALA HN . 25360 1 294 . 1 1 176 176 ALA N N 15 125.655 0.02 . . . . . . 176 ALA N . 25360 1 295 . 1 1 178 178 LEU H H 1 8.44366 0.005 . . . . . . 178 LEU HN . 25360 1 296 . 1 1 178 178 LEU N N 15 118.246 0.02 . . . . . . 178 LEU N . 25360 1 297 . 1 1 179 179 ILE H H 1 7.73886 0.005 . . . . . . 179 ILE HN . 25360 1 298 . 1 1 179 179 ILE N N 15 123.106 0.02 . . . . . . 179 ILE N . 25360 1 299 . 1 1 180 180 GLY H H 1 7.76414 0.005 . . . . . . 180 GLY HN . 25360 1 300 . 1 1 180 180 GLY N N 15 109.164 0.02 . . . . . . 180 GLY N . 25360 1 301 . 1 1 181 181 TYR H H 1 7.51962 0.005 . . . . . . 181 TYR HN . 25360 1 302 . 1 1 181 181 TYR N N 15 122.726 0.02 . . . . . . 181 TYR N . 25360 1 303 . 1 1 182 182 TYR H H 1 8.90395 0.005 . . . . . . 182 TYR HN . 25360 1 304 . 1 1 182 182 TYR N N 15 116.566 0.02 . . . . . . 182 TYR N . 25360 1 305 . 1 1 183 183 SER H H 1 8.26989 0.005 . . . . . . 183 SER HN . 25360 1 306 . 1 1 183 183 SER N N 15 119.62 0.02 . . . . . . 183 SER N . 25360 1 307 . 1 1 184 184 LYS H H 1 7.60998 0.005 . . . . . . 184 LYS HN . 25360 1 308 . 1 1 184 184 LYS N N 15 123.217 0.02 . . . . . . 184 LYS N . 25360 1 309 . 1 1 185 185 GLU H H 1 7.36711 0.005 . . . . . . 185 GLU HN . 25360 1 310 . 1 1 185 185 GLU N N 15 119.473 0.02 . . . . . . 185 GLU N . 25360 1 311 . 1 1 186 186 ALA H H 1 8.23284 0.005 . . . . . . 186 ALA HN . 25360 1 312 . 1 1 186 186 ALA N N 15 122.636 0.02 . . . . . . 186 ALA N . 25360 1 313 . 1 1 187 187 GLU H H 1 8.04044 0.005 . . . . . . 187 GLU HN . 25360 1 314 . 1 1 187 187 GLU N N 15 122.367 0.02 . . . . . . 187 GLU N . 25360 1 315 . 1 1 188 188 ALA H H 1 7.39366 0.005 . . . . . . 188 ALA HN . 25360 1 316 . 1 1 188 188 ALA N N 15 118.653 0.02 . . . . . . 188 ALA N . 25360 1 317 . 1 1 189 189 GLY H H 1 7.81428 0.005 . . . . . . 189 GLY HN . 25360 1 318 . 1 1 189 189 GLY N N 15 105.286 0.02 . . . . . . 189 GLY N . 25360 1 319 . 1 1 190 190 ASN H H 1 8.11869 0.005 . . . . . . 190 ASN HN . 25360 1 320 . 1 1 190 190 ASN N N 15 116.771 0.02 . . . . . . 190 ASN N . 25360 1 321 . 1 1 191 191 THR H H 1 7.43067 0.005 . . . . . . 191 THR HN . 25360 1 322 . 1 1 191 191 THR N N 15 112.796 0.02 . . . . . . 191 THR N . 25360 1 323 . 1 1 194 194 ALA H H 1 8.47875 0.005 . . . . . . 194 ALA HN . 25360 1 324 . 1 1 194 194 ALA N N 15 131.276 0.02 . . . . . . 194 ALA N . 25360 1 325 . 1 1 195 195 LYS H H 1 8.37466 0.005 . . . . . . 195 LYS HN . 25360 1 326 . 1 1 195 195 LYS N N 15 122.397 0.02 . . . . . . 195 LYS N . 25360 1 327 . 1 1 196 196 VAL H H 1 9.19568 0.005 . . . . . . 196 VAL HN . 25360 1 328 . 1 1 196 196 VAL N N 15 125.195 0.02 . . . . . . 196 VAL N . 25360 1 329 . 1 1 197 197 ASP H H 1 8.68272 0.005 . . . . . . 197 ASP HN . 25360 1 330 . 1 1 197 197 ASP N N 15 123.819 0.02 . . . . . . 197 ASP N . 25360 1 331 . 1 1 198 198 GLY H H 1 8.33906 0.005 . . . . . . 198 GLY HN . 25360 1 332 . 1 1 198 198 GLY N N 15 111.978 0.02 . . . . . . 198 GLY N . 25360 1 333 . 1 1 199 199 THR H H 1 8.70742 0.005 . . . . . . 199 THR HN . 25360 1 334 . 1 1 199 199 THR N N 15 111.962 0.02 . . . . . . 199 THR N . 25360 1 335 . 1 1 200 200 LYS H H 1 6.34247 0.005 . . . . . . 200 LYS HN . 25360 1 336 . 1 1 200 200 LYS N N 15 122.525 0.02 . . . . . . 200 LYS N . 25360 1 337 . 1 1 202 202 VAL H H 1 8.17108 0.005 . . . . . . 202 VAL HN . 25360 1 338 . 1 1 202 202 VAL N N 15 122.761 0.02 . . . . . . 202 VAL N . 25360 1 339 . 1 1 203 203 ALA H H 1 8.82222 0.005 . . . . . . 203 ALA HN . 25360 1 340 . 1 1 203 203 ALA N N 15 118.3 0.02 . . . . . . 203 ALA N . 25360 1 341 . 1 1 204 204 GLU H H 1 7.32988 0.005 . . . . . . 204 GLU HN . 25360 1 342 . 1 1 204 204 GLU N N 15 118.291 0.02 . . . . . . 204 GLU N . 25360 1 343 . 1 1 205 205 VAL H H 1 7.89136 0.005 . . . . . . 205 VAL HN . 25360 1 344 . 1 1 205 205 VAL N N 15 121.696 0.02 . . . . . . 205 VAL N . 25360 1 345 . 1 1 206 206 ARG H H 1 7.71717 0.005 . . . . . . 206 ARG HN . 25360 1 346 . 1 1 206 206 ARG N N 15 118.535 0.02 . . . . . . 206 ARG N . 25360 1 347 . 1 1 207 207 ALA H H 1 7.17691 0.005 . . . . . . 207 ALA HN . 25360 1 348 . 1 1 207 207 ALA N N 15 120.301 0.02 . . . . . . 207 ALA N . 25360 1 349 . 1 1 208 208 ASP H H 1 8.00567 0.005 . . . . . . 208 ASP HN . 25360 1 350 . 1 1 208 208 ASP N N 15 121.334 0.02 . . . . . . 208 ASP N . 25360 1 351 . 1 1 209 209 LEU H H 1 8.28952 0.005 . . . . . . 209 LEU HN . 25360 1 352 . 1 1 209 209 LEU N N 15 120.995 0.02 . . . . . . 209 LEU N . 25360 1 353 . 1 1 210 210 GLU H H 1 8.22244 0.005 . . . . . . 210 GLU HN . 25360 1 354 . 1 1 210 210 GLU N N 15 119.462 0.02 . . . . . . 210 GLU N . 25360 1 355 . 1 1 211 211 LYS H H 1 7.40573 0.005 . . . . . . 211 LYS HN . 25360 1 356 . 1 1 211 211 LYS N N 15 118.064 0.02 . . . . . . 211 LYS N . 25360 1 357 . 1 1 212 212 ILE H H 1 7.24103 0.005 . . . . . . 212 ILE HN . 25360 1 358 . 1 1 212 212 ILE N N 15 119.231 0.02 . . . . . . 212 ILE N . 25360 1 359 . 1 1 213 213 LEU H H 1 7.89207 0.005 . . . . . . 213 LEU HN . 25360 1 360 . 1 1 213 213 LEU N N 15 117.36 0.02 . . . . . . 213 LEU N . 25360 1 361 . 1 1 214 214 GLY H H 1 7.62359 0.005 . . . . . . 214 GLY HN . 25360 1 362 . 1 1 214 214 GLY N N 15 112.2 0.02 . . . . . . 214 GLY N . 25360 1 stop_ save_