data_26513 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26513 _Entry.Title ; The Apo-structure of the Low Molecular Weight Protein-tyrosine Phosphatase A (MptpA) from Mycobacterium tuberculosis Allows for Better Target-specific Drug Development ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-17 _Entry.Accession_date 2015-02-17 _Entry.Last_release_date 2015-02-24 _Entry.Original_release_date 2015-02-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Tanja Stehle . . . 26513 2 Sridhar Sreeramulu . . . 26513 3 Frank Lohr . . . 26513 4 Christian Richter . . . 26513 5 Krishna Saxena . . . 26513 6 Hendrik Jonker . R.A. . 26513 7 Harald Schwalbe . . . 26513 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Center for Biomolecular Magnetic Resonance' BMRZ 26513 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 1 26513 heteronucl_T1_relaxation 1 26513 heteronucl_T2_relaxation 1 26513 order_parameters 1 26513 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'heteronuclear NOE values' 132 26513 'T1 relaxation values' 136 26513 'T2 relaxation values' 133 26513 'order parameters' 119 26513 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 . . 2015-02-24 2015-02-17 original author . 26513 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26513 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22888002 _Citation.Full_citation . _Citation.Title 'The Apo-structure of the Low Molecular Weight Protein-tyrosine Phosphatase A (MptpA) from Mycobacterium tuberculosis Allows for Better Target-specific Drug Development' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 287 _Citation.Journal_issue 41 _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 34569 _Citation.Page_last 34582 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Tanja Stehle . . . 26513 1 2 Sridhar Sreeramulu . . . 26513 1 3 Frank Lohr . . . 26513 1 4 Christian Richter . . . 26513 1 5 Krishna Saxena . . . 26513 1 6 Hendrik Jonker . . . 26513 1 7 Harald Schwalbe . . . 26513 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26513 _Assembly.ID 1 _Assembly.Name 'ligand-free MptpA' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MptpA 1 $MptpA A . yes native no no . . . 26513 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MptpA _Entity.Sf_category entity _Entity.Sf_framecode MptpA _Entity.Entry_ID 26513 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MptpA _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 ; GAMGMSDPLHVTFVCTGNIC RSPMAEKMFAQQLRHRGLGD AVRVTSAGTGNWHVGSCADE RAAGVLRLHGYPTDHRAAQV GTEHLAADLLVALDRNHARL LRQLGVEAARVRMLRSFDPR SGTHALDVEDPYYGDHSDFE EVFAVIESALPGLHDWVDER LARNGPS ; _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 167 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _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 18533 . mptpa . . . . . 98.20 164 99.39 99.39 3.37e-114 . . . . 26513 1 2 no BMRB 19361 . MptpA . . . . . 98.20 164 100.00 100.00 5.09e-115 . . . . 26513 1 3 no BMRB 19388 . MptpA . . . . . 98.20 164 100.00 100.00 5.09e-115 . . . . 26513 1 4 no PDB 1U2P . "Crystal Structure Of Mycobacterium Tuberculosis Low Molecular Protein Tyrosine Phosphatase (Mptpa) At 1.9a Resolution" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 5 no PDB 1U2Q . "Crystal Structure Of Mycobacterium Tuberculosis Low Molecular Weight Protein Tyrosine Phosphatase (Mptpa) At 2.5a Resolution Wi" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 6 no PDB 2LUO . "Nmr Solution Structure Of Apo-Mptpa" . . . . . 98.20 164 99.39 99.39 3.37e-114 . . . . 26513 1 7 no DBJ BAH26529 . "phosphotyrosine protein phosphatase [Mycobacterium bovis BCG str. Tokyo 172]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 8 no DBJ BAL66249 . "phosphotyrosine protein phosphatase [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 9 no DBJ BAQ06307 . "phosphotyrosine protein phosphatase [Mycobacterium tuberculosis str. Kurono]" . . . . . 86.23 144 99.31 99.31 4.69e-97 . . . . 26513 1 10 no DBJ GAA45923 . "phosphotyrosine protein phosphatase [Mycobacterium tuberculosis NCGM2209]" . . . . . 86.23 144 99.31 99.31 4.69e-97 . . . . 26513 1 11 no EMBL CAL72239 . "Phosphotyrosine protein phosphatase ptpA [Mycobacterium bovis BCG str. Pasteur 1173P2]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 12 no EMBL CCC27315 . "phosphotyrosine protein phosphatase PTPA (protein-tyrosine-phosphatase) [Mycobacterium africanum GM041182]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 13 no EMBL CCC44588 . "phosphotyrosine protein phosphatase PTPA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) [Mycobacterium canettii CIPT" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 14 no EMBL CCC64828 . "Phosphotyrosine protein phosphatase ptpA [Mycobacterium bovis BCG str. Moreau RDJ]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 15 no EMBL CCE37704 . "ptpA [Mycobacterium tuberculosis UT205]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 16 no GB AAK46577 . "protein tyrosine phosphatase [Mycobacterium tuberculosis CDC1551]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 17 no GB ABQ74015 . "protein tyrosine phosphatase [Mycobacterium tuberculosis H37Ra]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 18 no GB ABR06594 . "phosphotyrosine protein phosphatase ptpA [Mycobacterium tuberculosis F11]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 19 no GB ACT24805 . "phosphotyrosine protein phosphatase ptpA [Mycobacterium tuberculosis KZN 1435]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 20 no GB AEB03885 . "phosphotyrosine protein phosphatase ptpA [Mycobacterium tuberculosis KZN 4207]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 21 no REF NP_216750 . "protein-tyrosine-phosphatase [Mycobacterium tuberculosis H37Rv]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 22 no REF NP_855907 . "phosphotyrosine protein phosphatase PtpA [Mycobacterium bovis AF2122/97]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 23 no REF WP_003411510 . "MULTISPECIES: protein-tyrosine-phosphatase [Mycobacterium]" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 24 no REF WP_003899227 . "protein-tyrosine-phosphatase [Mycobacterium tuberculosis]" . . . . . 97.60 163 98.77 98.77 1.08e-112 . . . . 26513 1 25 no REF WP_015288274 . "phosphotyrosine protein phosphatase PtpA [Mycobacterium canettii]" . . . . . 97.60 163 98.77 98.77 1.90e-112 . . . . 26513 1 26 no SP P65717 . "RecName: Full=Probable low molecular weight protein-tyrosine-phosphatase; Short=PTPase" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 27 no SP P9WIA0 . "RecName: Full=Probable low molecular weight protein-tyrosine-phosphatase; Short=PTPase" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 28 no SP P9WIA1 . "RecName: Full=Probable low molecular weight protein-tyrosine-phosphatase; Short=PTPase" . . . . . 97.60 163 99.39 99.39 1.79e-113 . . . . 26513 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'key virulence factor of Mycobacterium tuberculosis, which is the causative organism of tuberculosis' 26513 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 -3 GLY . 26513 1 2 -2 ALA . 26513 1 3 -1 MET . 26513 1 4 0 GLY . 26513 1 5 1 MET . 26513 1 6 2 SER . 26513 1 7 3 ASP . 26513 1 8 4 PRO . 26513 1 9 5 LEU . 26513 1 10 6 HIS . 26513 1 11 7 VAL . 26513 1 12 8 THR . 26513 1 13 9 PHE . 26513 1 14 10 VAL . 26513 1 15 11 CYS . 26513 1 16 12 THR . 26513 1 17 13 GLY . 26513 1 18 14 ASN . 26513 1 19 15 ILE . 26513 1 20 16 CYS . 26513 1 21 17 ARG . 26513 1 22 18 SER . 26513 1 23 19 PRO . 26513 1 24 20 MET . 26513 1 25 21 ALA . 26513 1 26 22 GLU . 26513 1 27 23 LYS . 26513 1 28 24 MET . 26513 1 29 25 PHE . 26513 1 30 26 ALA . 26513 1 31 27 GLN . 26513 1 32 28 GLN . 26513 1 33 29 LEU . 26513 1 34 30 ARG . 26513 1 35 31 HIS . 26513 1 36 32 ARG . 26513 1 37 33 GLY . 26513 1 38 34 LEU . 26513 1 39 35 GLY . 26513 1 40 36 ASP . 26513 1 41 37 ALA . 26513 1 42 38 VAL . 26513 1 43 39 ARG . 26513 1 44 40 VAL . 26513 1 45 41 THR . 26513 1 46 42 SER . 26513 1 47 43 ALA . 26513 1 48 44 GLY . 26513 1 49 45 THR . 26513 1 50 46 GLY . 26513 1 51 47 ASN . 26513 1 52 48 TRP . 26513 1 53 49 HIS . 26513 1 54 50 VAL . 26513 1 55 51 GLY . 26513 1 56 52 SER . 26513 1 57 53 CYS . 26513 1 58 54 ALA . 26513 1 59 55 ASP . 26513 1 60 56 GLU . 26513 1 61 57 ARG . 26513 1 62 58 ALA . 26513 1 63 59 ALA . 26513 1 64 60 GLY . 26513 1 65 61 VAL . 26513 1 66 62 LEU . 26513 1 67 63 ARG . 26513 1 68 64 LEU . 26513 1 69 65 HIS . 26513 1 70 66 GLY . 26513 1 71 67 TYR . 26513 1 72 68 PRO . 26513 1 73 69 THR . 26513 1 74 70 ASP . 26513 1 75 71 HIS . 26513 1 76 72 ARG . 26513 1 77 73 ALA . 26513 1 78 74 ALA . 26513 1 79 75 GLN . 26513 1 80 76 VAL . 26513 1 81 77 GLY . 26513 1 82 78 THR . 26513 1 83 79 GLU . 26513 1 84 80 HIS . 26513 1 85 81 LEU . 26513 1 86 82 ALA . 26513 1 87 83 ALA . 26513 1 88 84 ASP . 26513 1 89 85 LEU . 26513 1 90 86 LEU . 26513 1 91 87 VAL . 26513 1 92 88 ALA . 26513 1 93 89 LEU . 26513 1 94 90 ASP . 26513 1 95 91 ARG . 26513 1 96 92 ASN . 26513 1 97 93 HIS . 26513 1 98 94 ALA . 26513 1 99 95 ARG . 26513 1 100 96 LEU . 26513 1 101 97 LEU . 26513 1 102 98 ARG . 26513 1 103 99 GLN . 26513 1 104 100 LEU . 26513 1 105 101 GLY . 26513 1 106 102 VAL . 26513 1 107 103 GLU . 26513 1 108 104 ALA . 26513 1 109 105 ALA . 26513 1 110 106 ARG . 26513 1 111 107 VAL . 26513 1 112 108 ARG . 26513 1 113 109 MET . 26513 1 114 110 LEU . 26513 1 115 111 ARG . 26513 1 116 112 SER . 26513 1 117 113 PHE . 26513 1 118 114 ASP . 26513 1 119 115 PRO . 26513 1 120 116 ARG . 26513 1 121 117 SER . 26513 1 122 118 GLY . 26513 1 123 119 THR . 26513 1 124 120 HIS . 26513 1 125 121 ALA . 26513 1 126 122 LEU . 26513 1 127 123 ASP . 26513 1 128 124 VAL . 26513 1 129 125 GLU . 26513 1 130 126 ASP . 26513 1 131 127 PRO . 26513 1 132 128 TYR . 26513 1 133 129 TYR . 26513 1 134 130 GLY . 26513 1 135 131 ASP . 26513 1 136 132 HIS . 26513 1 137 133 SER . 26513 1 138 134 ASP . 26513 1 139 135 PHE . 26513 1 140 136 GLU . 26513 1 141 137 GLU . 26513 1 142 138 VAL . 26513 1 143 139 PHE . 26513 1 144 140 ALA . 26513 1 145 141 VAL . 26513 1 146 142 ILE . 26513 1 147 143 GLU . 26513 1 148 144 SER . 26513 1 149 145 ALA . 26513 1 150 146 LEU . 26513 1 151 147 PRO . 26513 1 152 148 GLY . 26513 1 153 149 LEU . 26513 1 154 150 HIS . 26513 1 155 151 ASP . 26513 1 156 152 TRP . 26513 1 157 153 VAL . 26513 1 158 154 ASP . 26513 1 159 155 GLU . 26513 1 160 156 ARG . 26513 1 161 157 LEU . 26513 1 162 158 ALA . 26513 1 163 159 ARG . 26513 1 164 160 ASN . 26513 1 165 161 GLY . 26513 1 166 162 PRO . 26513 1 167 163 SER . 26513 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 26513 1 . ALA 2 2 26513 1 . MET 3 3 26513 1 . GLY 4 4 26513 1 . MET 5 5 26513 1 . SER 6 6 26513 1 . ASP 7 7 26513 1 . PRO 8 8 26513 1 . LEU 9 9 26513 1 . HIS 10 10 26513 1 . VAL 11 11 26513 1 . THR 12 12 26513 1 . PHE 13 13 26513 1 . VAL 14 14 26513 1 . CYS 15 15 26513 1 . THR 16 16 26513 1 . GLY 17 17 26513 1 . ASN 18 18 26513 1 . ILE 19 19 26513 1 . CYS 20 20 26513 1 . ARG 21 21 26513 1 . SER 22 22 26513 1 . PRO 23 23 26513 1 . MET 24 24 26513 1 . ALA 25 25 26513 1 . GLU 26 26 26513 1 . LYS 27 27 26513 1 . MET 28 28 26513 1 . PHE 29 29 26513 1 . ALA 30 30 26513 1 . GLN 31 31 26513 1 . GLN 32 32 26513 1 . LEU 33 33 26513 1 . ARG 34 34 26513 1 . HIS 35 35 26513 1 . ARG 36 36 26513 1 . GLY 37 37 26513 1 . LEU 38 38 26513 1 . GLY 39 39 26513 1 . ASP 40 40 26513 1 . ALA 41 41 26513 1 . VAL 42 42 26513 1 . ARG 43 43 26513 1 . VAL 44 44 26513 1 . THR 45 45 26513 1 . SER 46 46 26513 1 . ALA 47 47 26513 1 . GLY 48 48 26513 1 . THR 49 49 26513 1 . GLY 50 50 26513 1 . ASN 51 51 26513 1 . TRP 52 52 26513 1 . HIS 53 53 26513 1 . VAL 54 54 26513 1 . GLY 55 55 26513 1 . SER 56 56 26513 1 . CYS 57 57 26513 1 . ALA 58 58 26513 1 . ASP 59 59 26513 1 . GLU 60 60 26513 1 . ARG 61 61 26513 1 . ALA 62 62 26513 1 . ALA 63 63 26513 1 . GLY 64 64 26513 1 . VAL 65 65 26513 1 . LEU 66 66 26513 1 . ARG 67 67 26513 1 . LEU 68 68 26513 1 . HIS 69 69 26513 1 . GLY 70 70 26513 1 . TYR 71 71 26513 1 . PRO 72 72 26513 1 . THR 73 73 26513 1 . ASP 74 74 26513 1 . HIS 75 75 26513 1 . ARG 76 76 26513 1 . ALA 77 77 26513 1 . ALA 78 78 26513 1 . GLN 79 79 26513 1 . VAL 80 80 26513 1 . GLY 81 81 26513 1 . THR 82 82 26513 1 . GLU 83 83 26513 1 . HIS 84 84 26513 1 . LEU 85 85 26513 1 . ALA 86 86 26513 1 . ALA 87 87 26513 1 . ASP 88 88 26513 1 . LEU 89 89 26513 1 . LEU 90 90 26513 1 . VAL 91 91 26513 1 . ALA 92 92 26513 1 . LEU 93 93 26513 1 . ASP 94 94 26513 1 . ARG 95 95 26513 1 . ASN 96 96 26513 1 . HIS 97 97 26513 1 . ALA 98 98 26513 1 . ARG 99 99 26513 1 . LEU 100 100 26513 1 . LEU 101 101 26513 1 . ARG 102 102 26513 1 . GLN 103 103 26513 1 . LEU 104 104 26513 1 . GLY 105 105 26513 1 . VAL 106 106 26513 1 . GLU 107 107 26513 1 . ALA 108 108 26513 1 . ALA 109 109 26513 1 . ARG 110 110 26513 1 . VAL 111 111 26513 1 . ARG 112 112 26513 1 . MET 113 113 26513 1 . LEU 114 114 26513 1 . ARG 115 115 26513 1 . SER 116 116 26513 1 . PHE 117 117 26513 1 . ASP 118 118 26513 1 . PRO 119 119 26513 1 . ARG 120 120 26513 1 . SER 121 121 26513 1 . GLY 122 122 26513 1 . THR 123 123 26513 1 . HIS 124 124 26513 1 . ALA 125 125 26513 1 . LEU 126 126 26513 1 . ASP 127 127 26513 1 . VAL 128 128 26513 1 . GLU 129 129 26513 1 . ASP 130 130 26513 1 . PRO 131 131 26513 1 . TYR 132 132 26513 1 . TYR 133 133 26513 1 . GLY 134 134 26513 1 . ASP 135 135 26513 1 . HIS 136 136 26513 1 . SER 137 137 26513 1 . ASP 138 138 26513 1 . PHE 139 139 26513 1 . GLU 140 140 26513 1 . GLU 141 141 26513 1 . VAL 142 142 26513 1 . PHE 143 143 26513 1 . ALA 144 144 26513 1 . VAL 145 145 26513 1 . ILE 146 146 26513 1 . GLU 147 147 26513 1 . SER 148 148 26513 1 . ALA 149 149 26513 1 . LEU 150 150 26513 1 . PRO 151 151 26513 1 . GLY 152 152 26513 1 . LEU 153 153 26513 1 . HIS 154 154 26513 1 . ASP 155 155 26513 1 . TRP 156 156 26513 1 . VAL 157 157 26513 1 . ASP 158 158 26513 1 . GLU 159 159 26513 1 . ARG 160 160 26513 1 . LEU 161 161 26513 1 . ALA 162 162 26513 1 . ARG 163 163 26513 1 . ASN 164 164 26513 1 . GLY 165 165 26513 1 . PRO 166 166 26513 1 . SER 167 167 26513 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26513 _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 $MptpA . 1773 Bacteria . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . . . . . . . . . 26513 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 26513 _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 $MptpA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . . . . pET16bTEV . . . . . . 26513 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26513 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 MptpA [U-15N] . . 1 $MptpA . . 1.0 . . mM . . . . 26513 1 2 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 26513 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 26513 1 4 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 26513 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 26513 _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 temperature 298 . K 26513 1 pH 7.0 . pH 26513 1 pressure 1 . atm 26513 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 26513 _Software.ID 1 _Software.Name CYANA _Software.Version 3.9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 26513 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 26513 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26513 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26513 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 26513 2 'data analysis' 26513 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 26513 _Software.ID 3 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 26513 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 26513 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26513 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26513 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26513 4 stop_ save_ save_ModelFree _Software.Sf_category software _Software.Sf_framecode ModelFree _Software.Entry_ID 26513 _Software.ID 5 _Software.Name ModelFree _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Palmer . . 26513 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26513 5 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 26513 _Software.ID 6 _Software.Name CARA _Software.Version 1.8.4.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 26513 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26513 6 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 26513 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model TXI-HCN _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26513 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model TXI-HCN _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 26513 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model TXI-HCN _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 26513 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model TXI-HCN _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 26513 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model TXI-HCN _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_6 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_6 _NMR_spectrometer.Entry_ID 26513 _NMR_spectrometer.ID 6 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model TXI-HCN _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 26513 _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 TXI-HCN . 600 . . . 26513 1 2 spectrometer_2 Bruker TXI-HCN . 500 . . . 26513 1 3 spectrometer_3 Bruker TXI-HCN . 700 . . . 26513 1 4 spectrometer_4 Bruker TXI-HCN . 800 . . . 26513 1 5 spectrometer_5 Bruker TXI-HCN . 900 . . . 26513 1 6 spectrometer_6 Bruker TXI-HCN . 950 . . . 26513 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 26513 _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 '3D 1H, 1H-NOESY-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26513 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 26513 1 3 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 6 $spectrometer_6 . . . . . . . . . . . . . . . . 26513 1 4 '15N-{1H} NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26513 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 26513 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak intensity' _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details '(1H)-15H hetNOEs obtained from the ratio of peak intensities (I NOE/I noNOE) with and witout the saturation of amide protons' _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 4 '15N-{1H} NOE' . . . 26513 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 2 $SPARKY . . 26513 1 4 $TOPSPIN . . 26513 1 6 $CARA . . 26513 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 4 4 GLY N N 15 . 1 1 4 4 GLY H H 1 -0.7982 0.0005 . . . 0 G N . 0 G H 26513 1 2 . 1 1 5 5 MET N N 15 . 1 1 5 5 MET H H 1 -0.3627 0.0055 . . . 1 M N . 1 M H 26513 1 3 . 1 1 6 6 SER N N 15 . 1 1 6 6 SER H H 1 -0.2568 0.0137 . . . 2 S N . 2 S H 26513 1 4 . 1 1 7 7 ASP N N 15 . 1 1 7 7 ASP H H 1 0.0868 0.0198 . . . 3 D N . 3 D H 26513 1 5 . 1 1 9 9 LEU N N 15 . 1 1 9 9 LEU H H 1 0.6192 0.017 . . . 5 L N . 5 L H 26513 1 6 . 1 1 10 10 HIS N N 15 . 1 1 10 10 HIS H H 1 0.7939 0.0226 . . . 6 H N . 6 H H 26513 1 7 . 1 1 11 11 VAL N N 15 . 1 1 11 11 VAL H H 1 0.7943 0.0256 . . . 7 V N . 7 V H 26513 1 8 . 1 1 12 12 THR N N 15 . 1 1 12 12 THR H H 1 0.8196 0.0134 . . . 8 T N . 8 T H 26513 1 9 . 1 1 13 13 PHE N N 15 . 1 1 13 13 PHE H H 1 0.8161 0.0269 . . . 9 F N . 9 F H 26513 1 10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.8094 0.0199 . . . 10 V N . 10 V H 26513 1 11 . 1 1 15 15 CYS N N 15 . 1 1 15 15 CYS H H 1 0.8213 0.0185 . . . 11 C N . 11 C H 26513 1 12 . 1 1 18 18 ASN N N 15 . 1 1 18 18 ASN H H 1 0.8226 0.0309 . . . 14 N N . 14 N H 26513 1 13 . 1 1 20 20 CYS N N 15 . 1 1 20 20 CYS H H 1 0.8759 0.0472 . . . 16 C N . 16 C H 26513 1 14 . 1 1 24 24 MET N N 15 . 1 1 24 24 MET H H 1 0.7702 0.0173 . . . 20 M N . 20 M H 26513 1 15 . 1 1 25 25 ALA N N 15 . 1 1 25 25 ALA H H 1 0.8071 0.0195 . . . 21 A N . 21 A H 26513 1 16 . 1 1 26 26 GLU N N 15 . 1 1 26 26 GLU H H 1 0.834 0.0172 . . . 22 E N . 22 E H 26513 1 17 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.8122 0.021 . . . 23 K N . 23 K H 26513 1 18 . 1 1 28 28 MET N N 15 . 1 1 28 28 MET H H 1 0.7908 0.0189 . . . 24 M N . 24 M H 26513 1 19 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.8166 0.0141 . . . 26 A N . 26 A H 26513 1 20 . 1 1 31 31 GLN N N 15 . 1 1 31 31 GLN H H 1 0.8214 0.0135 . . . 27 Q N . 27 Q H 26513 1 21 . 1 1 32 32 GLN N N 15 . 1 1 32 32 GLN H H 1 0.8419 0.0184 . . . 28 Q N . 28 Q H 26513 1 22 . 1 1 34 34 ARG N N 15 . 1 1 34 34 ARG H H 1 0.7881 0.0108 . . . 30 R N . 30 R H 26513 1 23 . 1 1 35 35 HIS N N 15 . 1 1 35 35 HIS H H 1 0.8395 0.0126 . . . 31 H N . 31 H H 26513 1 24 . 1 1 36 36 ARG N N 15 . 1 1 36 36 ARG H H 1 0.7769 0.0154 . . . 32 R N . 32 R H 26513 1 25 . 1 1 37 37 GLY N N 15 . 1 1 37 37 GLY H H 1 0.7784 0.0152 . . . 33 G N . 33 G H 26513 1 26 . 1 1 38 38 LEU N N 15 . 1 1 38 38 LEU H H 1 0.8004 0.0145 . . . 34 L N . 34 L H 26513 1 27 . 1 1 39 39 GLY N N 15 . 1 1 39 39 GLY H H 1 0.758 0.0163 . . . 35 G N . 35 G H 26513 1 28 . 1 1 41 41 ALA N N 15 . 1 1 41 41 ALA H H 1 0.756 0.0145 . . . 37 A N . 37 A H 26513 1 29 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.7837 0.0131 . . . 38 V N . 38 V H 26513 1 30 . 1 1 43 43 ARG N N 15 . 1 1 43 43 ARG H H 1 0.8266 0.0244 . . . 39 R N . 39 R H 26513 1 31 . 1 1 44 44 VAL N N 15 . 1 1 44 44 VAL H H 1 0.7745 0.017 . . . 40 V N . 40 V H 26513 1 32 . 1 1 45 45 THR N N 15 . 1 1 45 45 THR H H 1 0.8444 0.0201 . . . 41 T N . 41 T H 26513 1 33 . 1 1 46 46 SER N N 15 . 1 1 46 46 SER H H 1 0.86 0.0181 . . . 42 S N . 42 S H 26513 1 34 . 1 1 47 47 ALA N N 15 . 1 1 47 47 ALA H H 1 0.7869 0.0138 . . . 43 A N . 43 A H 26513 1 35 . 1 1 48 48 GLY N N 15 . 1 1 48 48 GLY H H 1 0.7569 0.0248 . . . 44 G N . 44 G H 26513 1 36 . 1 1 49 49 THR N N 15 . 1 1 49 49 THR H H 1 0.8114 0.0217 . . . 45 T N . 45 T H 26513 1 37 . 1 1 50 50 GLY N N 15 . 1 1 50 50 GLY H H 1 0.769 0.019 . . . 46 G N . 46 G H 26513 1 38 . 1 1 51 51 ASN N N 15 . 1 1 51 51 ASN H H 1 0.7559 0.0221 . . . 47 N N . 47 N H 26513 1 39 . 1 1 52 52 TRP N N 15 . 1 1 52 52 TRP H H 1 0.8079 0.0218 . . . 48 W N . 48 W H 26513 1 40 . 1 1 53 53 HIS N N 15 . 1 1 53 53 HIS H H 1 0.8002 0.0221 . . . 49 H N . 49 H H 26513 1 41 . 1 1 54 54 VAL N N 15 . 1 1 54 54 VAL H H 1 0.6988 0.0113 . . . 50 V N . 50 V H 26513 1 42 . 1 1 55 55 GLY N N 15 . 1 1 55 55 GLY H H 1 0.7778 0.0214 . . . 51 G N . 51 G H 26513 1 43 . 1 1 56 56 SER N N 15 . 1 1 56 56 SER H H 1 0.8303 0.0147 . . . 52 S N . 52 S H 26513 1 44 . 1 1 57 57 CYS N N 15 . 1 1 57 57 CYS H H 1 0.7971 0.013 . . . 53 C N . 53 C H 26513 1 45 . 1 1 59 59 ASP N N 15 . 1 1 59 59 ASP H H 1 0.8691 0.0262 . . . 55 D N . 55 D H 26513 1 46 . 1 1 60 60 GLU N N 15 . 1 1 60 60 GLU H H 1 0.8166 0.0197 . . . 56 E N . 56 E H 26513 1 47 . 1 1 61 61 ARG N N 15 . 1 1 61 61 ARG H H 1 0.8018 0.0203 . . . 57 R N . 57 R H 26513 1 48 . 1 1 62 62 ALA N N 15 . 1 1 62 62 ALA H H 1 0.8253 0.0169 . . . 58 A N . 58 A H 26513 1 49 . 1 1 64 64 GLY N N 15 . 1 1 64 64 GLY H H 1 0.8269 0.016 . . . 60 G N . 60 G H 26513 1 50 . 1 1 65 65 VAL N N 15 . 1 1 65 65 VAL H H 1 0.7834 0.0128 . . . 61 V N . 61 V H 26513 1 51 . 1 1 66 66 LEU N N 15 . 1 1 66 66 LEU H H 1 0.7658 0.0171 . . . 62 L N . 62 L H 26513 1 52 . 1 1 67 67 ARG N N 15 . 1 1 67 67 ARG H H 1 0.7854 0.0144 . . . 63 R N . 63 R H 26513 1 53 . 1 1 69 69 HIS N N 15 . 1 1 69 69 HIS H H 1 0.7836 0.0143 . . . 65 H N . 65 H H 26513 1 54 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.7978 0.0151 . . . 66 G N . 66 G H 26513 1 55 . 1 1 71 71 TYR N N 15 . 1 1 71 71 TYR H H 1 0.8282 0.0141 . . . 67 Y N . 67 Y H 26513 1 56 . 1 1 73 73 THR N N 15 . 1 1 73 73 THR H H 1 0.7956 0.017 . . . 69 T N . 69 T H 26513 1 57 . 1 1 75 75 HIS N N 15 . 1 1 75 75 HIS H H 1 0.7964 0.0131 . . . 71 H N . 71 H H 26513 1 58 . 1 1 76 76 ARG N N 15 . 1 1 76 76 ARG H H 1 0.7892 0.0132 . . . 72 R N . 72 R H 26513 1 59 . 1 1 77 77 ALA N N 15 . 1 1 77 77 ALA H H 1 0.825 0.0178 . . . 73 A N . 73 A H 26513 1 60 . 1 1 78 78 ALA N N 15 . 1 1 78 78 ALA H H 1 0.8196 0.0189 . . . 74 A N . 74 A H 26513 1 61 . 1 1 79 79 GLN N N 15 . 1 1 79 79 GLN H H 1 0.8027 0.0192 . . . 75 Q N . 75 Q H 26513 1 62 . 1 1 81 81 GLY N N 15 . 1 1 81 81 GLY H H 1 0.7675 0.0259 . . . 77 G N . 77 G H 26513 1 63 . 1 1 82 82 THR N N 15 . 1 1 82 82 THR H H 1 0.7976 0.0195 . . . 78 T N . 78 T H 26513 1 64 . 1 1 83 83 GLU N N 15 . 1 1 83 83 GLU H H 1 0.7886 0.0145 . . . 79 E N . 79 E H 26513 1 65 . 1 1 84 84 HIS N N 15 . 1 1 84 84 HIS H H 1 0.7778 0.0124 . . . 80 H N . 80 H H 26513 1 66 . 1 1 85 85 LEU N N 15 . 1 1 85 85 LEU H H 1 0.8126 0.0197 . . . 81 L N . 81 L H 26513 1 67 . 1 1 86 86 ALA N N 15 . 1 1 86 86 ALA H H 1 0.7711 0.0113 . . . 82 A N . 82 A H 26513 1 68 . 1 1 87 87 ALA N N 15 . 1 1 87 87 ALA H H 1 0.8182 0.0112 . . . 83 A N . 83 A H 26513 1 69 . 1 1 89 89 LEU N N 15 . 1 1 89 89 LEU H H 1 0.7837 0.0126 . . . 85 L N . 85 L H 26513 1 70 . 1 1 90 90 LEU N N 15 . 1 1 90 90 LEU H H 1 0.8333 0.0224 . . . 86 L N . 86 L H 26513 1 71 . 1 1 91 91 VAL N N 15 . 1 1 91 91 VAL H H 1 0.8171 0.02 . . . 87 V N . 87 V H 26513 1 72 . 1 1 92 92 ALA N N 15 . 1 1 92 92 ALA H H 1 0.804 0.0203 . . . 88 A N . 88 A H 26513 1 73 . 1 1 93 93 LEU N N 15 . 1 1 93 93 LEU H H 1 0.7974 0.029 . . . 89 L N . 89 L H 26513 1 74 . 1 1 94 94 ASP N N 15 . 1 1 94 94 ASP H H 1 0.8444 0.0474 . . . 90 D N . 90 D H 26513 1 75 . 1 1 95 95 ARG N N 15 . 1 1 95 95 ARG H H 1 0.7804 0.0219 . . . 91 R N . 91 R H 26513 1 76 . 1 1 98 98 ALA N N 15 . 1 1 98 98 ALA H H 1 0.811 0.0151 . . . 94 A N . 94 A H 26513 1 77 . 1 1 99 99 ARG N N 15 . 1 1 99 99 ARG H H 1 0.7844 0.0139 . . . 95 R N . 95 R H 26513 1 78 . 1 1 100 100 LEU N N 15 . 1 1 100 100 LEU H H 1 0.8108 0.011 . . . 96 L N . 96 L H 26513 1 79 . 1 1 101 101 LEU N N 15 . 1 1 101 101 LEU H H 1 0.7677 0.0173 . . . 97 L N . 97 L H 26513 1 80 . 1 1 102 102 ARG N N 15 . 1 1 102 102 ARG H H 1 0.8064 0.0143 . . . 98 R N . 98 R H 26513 1 81 . 1 1 103 103 GLN N N 15 . 1 1 103 103 GLN H H 1 0.7883 0.0114 . . . 99 Q N . 99 Q H 26513 1 82 . 1 1 104 104 LEU N N 15 . 1 1 104 104 LEU H H 1 0.8037 0.0135 . . . 100 L N . 100 L H 26513 1 83 . 1 1 105 105 GLY N N 15 . 1 1 105 105 GLY H H 1 0.7979 0.0145 . . . 101 G N . 101 G H 26513 1 84 . 1 1 106 106 VAL N N 15 . 1 1 106 106 VAL H H 1 0.8437 0.0156 . . . 102 V N . 102 V H 26513 1 85 . 1 1 107 107 GLU N N 15 . 1 1 107 107 GLU H H 1 0.7723 0.0156 . . . 103 E N . 103 E H 26513 1 86 . 1 1 108 108 ALA N N 15 . 1 1 108 108 ALA H H 1 0.779 0.0131 . . . 104 A N . 104 A H 26513 1 87 . 1 1 110 110 ARG N N 15 . 1 1 110 110 ARG H H 1 0.7683 0.0136 . . . 106 R N . 106 R H 26513 1 88 . 1 1 111 111 VAL N N 15 . 1 1 111 111 VAL H H 1 0.7797 0.0111 . . . 107 V N . 107 V H 26513 1 89 . 1 1 112 112 ARG N N 15 . 1 1 112 112 ARG H H 1 0.8076 0.0158 . . . 108 R N . 108 R H 26513 1 90 . 1 1 113 113 MET N N 15 . 1 1 113 113 MET H H 1 0.7678 0.0199 . . . 109 M N . 109 M H 26513 1 91 . 1 1 114 114 LEU N N 15 . 1 1 114 114 LEU H H 1 0.7988 0.0229 . . . 110 L N . 110 L H 26513 1 92 . 1 1 115 115 ARG N N 15 . 1 1 115 115 ARG H H 1 0.8368 0.0301 . . . 111 R N . 111 R H 26513 1 93 . 1 1 116 116 SER N N 15 . 1 1 116 116 SER H H 1 0.8448 0.0184 . . . 112 S N . 112 S H 26513 1 94 . 1 1 117 117 PHE N N 15 . 1 1 117 117 PHE H H 1 0.8277 0.0175 . . . 113 F N . 113 F H 26513 1 95 . 1 1 120 120 ARG N N 15 . 1 1 120 120 ARG H H 1 0.6816 0.0159 . . . 116 R N . 116 R H 26513 1 96 . 1 1 121 121 SER N N 15 . 1 1 121 121 SER H H 1 0.6598 0.0197 . . . 117 S N . 117 S H 26513 1 97 . 1 1 122 122 GLY N N 15 . 1 1 122 122 GLY H H 1 0.5947 0.0202 . . . 118 G N . 118 G H 26513 1 98 . 1 1 124 124 HIS N N 15 . 1 1 124 124 HIS H H 1 0.5808 0.0437 . . . 120 H N . 120 H H 26513 1 99 . 1 1 125 125 ALA N N 15 . 1 1 125 125 ALA H H 1 0.5166 0.0334 . . . 121 A N . 121 A H 26513 1 100 . 1 1 126 126 LEU N N 15 . 1 1 126 126 LEU H H 1 0.6017 0.0135 . . . 122 L N . 122 L H 26513 1 101 . 1 1 127 127 ASP N N 15 . 1 1 127 127 ASP H H 1 0.7085 0.0142 . . . 123 D N . 123 D H 26513 1 102 . 1 1 128 128 VAL N N 15 . 1 1 128 128 VAL H H 1 0.495 0.0185 . . . 124 V N . 124 V H 26513 1 103 . 1 1 129 129 GLU N N 15 . 1 1 129 129 GLU H H 1 0.8059 0.02 . . . 125 E N . 125 E H 26513 1 104 . 1 1 130 130 ASP N N 15 . 1 1 130 130 ASP H H 1 0.8005 0.0284 . . . 126 D N . 126 D H 26513 1 105 . 1 1 132 132 TYR N N 15 . 1 1 132 132 TYR H H 1 0.7398 0.0166 . . . 128 Y N . 128 Y H 26513 1 106 . 1 1 133 133 TYR N N 15 . 1 1 133 133 TYR H H 1 0.8269 0.0162 . . . 129 Y N . 129 Y H 26513 1 107 . 1 1 134 134 GLY N N 15 . 1 1 134 134 GLY H H 1 0.7602 0.0128 . . . 130 G N . 130 G H 26513 1 108 . 1 1 135 135 ASP N N 15 . 1 1 135 135 ASP H H 1 0.7634 0.0157 . . . 131 D N . 131 D H 26513 1 109 . 1 1 137 137 SER N N 15 . 1 1 137 137 SER H H 1 0.7727 0.0143 . . . 133 S N . 133 S H 26513 1 110 . 1 1 138 138 ASP N N 15 . 1 1 138 138 ASP H H 1 0.7817 0.0135 . . . 134 D N . 134 D H 26513 1 111 . 1 1 139 139 PHE N N 15 . 1 1 139 139 PHE H H 1 0.8137 0.0188 . . . 135 F N . 135 F H 26513 1 112 . 1 1 141 141 GLU N N 15 . 1 1 141 141 GLU H H 1 0.8026 0.0126 . . . 137 E N . 137 E H 26513 1 113 . 1 1 142 142 VAL N N 15 . 1 1 142 142 VAL H H 1 0.7793 0.0147 . . . 138 V N . 138 V H 26513 1 114 . 1 1 143 143 PHE N N 15 . 1 1 143 143 PHE H H 1 0.8335 0.0172 . . . 139 F N . 139 F H 26513 1 115 . 1 1 144 144 ALA N N 15 . 1 1 144 144 ALA H H 1 0.8655 0.0113 . . . 140 A N . 140 A H 26513 1 116 . 1 1 145 145 VAL N N 15 . 1 1 145 145 VAL H H 1 0.8018 0.0155 . . . 141 V N . 141 V H 26513 1 117 . 1 1 147 147 GLU N N 15 . 1 1 147 147 GLU H H 1 0.802 0.0132 . . . 143 E N . 143 E H 26513 1 118 . 1 1 148 148 SER N N 15 . 1 1 148 148 SER H H 1 0.783 0.0126 . . . 144 S N . 144 S H 26513 1 119 . 1 1 149 149 ALA N N 15 . 1 1 149 149 ALA H H 1 0.8341 0.0154 . . . 145 A N . 145 A H 26513 1 120 . 1 1 150 150 LEU N N 15 . 1 1 150 150 LEU H H 1 0.7581 0.0173 . . . 146 L N . 146 L H 26513 1 121 . 1 1 152 152 GLY N N 15 . 1 1 152 152 GLY H H 1 0.7732 0.0169 . . . 148 G N . 148 G H 26513 1 122 . 1 1 153 153 LEU N N 15 . 1 1 153 153 LEU H H 1 0.82 0.0175 . . . 149 L N . 149 L H 26513 1 123 . 1 1 154 154 HIS N N 15 . 1 1 154 154 HIS H H 1 0.8354 0.0168 . . . 150 H N . 150 H H 26513 1 124 . 1 1 155 155 ASP N N 15 . 1 1 155 155 ASP H H 1 0.8211 0.0127 . . . 151 D N . 151 D H 26513 1 125 . 1 1 157 157 VAL N N 15 . 1 1 157 157 VAL H H 1 0.7794 0.0139 . . . 153 V N . 153 V H 26513 1 126 . 1 1 159 159 GLU N N 15 . 1 1 159 159 GLU H H 1 0.7951 0.0142 . . . 155 E N . 155 E H 26513 1 127 . 1 1 160 160 ARG N N 15 . 1 1 160 160 ARG H H 1 0.8165 0.0154 . . . 156 R N . 156 R H 26513 1 128 . 1 1 162 162 ALA N N 15 . 1 1 162 162 ALA H H 1 0.6982 0.0127 . . . 158 A N . 158 A H 26513 1 129 . 1 1 163 163 ARG N N 15 . 1 1 163 163 ARG H H 1 0.5097 0.011 . . . 159 R N . 159 R H 26513 1 130 . 1 1 164 164 ASN N N 15 . 1 1 164 164 ASN H H 1 0.3012 0.0145 . . . 160 N N . 160 N H 26513 1 131 . 1 1 165 165 GLY N N 15 . 1 1 165 165 GLY H H 1 -0.2631 0.0051 . . . 161 G N . 161 G H 26513 1 132 . 1 1 167 167 SER N N 15 . 1 1 167 167 SER H H 1 -1.0553 0.0019 . . . 163 S N . 163 S H 26513 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 26513 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type S(+,-) _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details ; The T1 longitudinal 15N relaxation rates were determined from spectra with different delays of 10, 100, 400, 600, 800, 1000, 1200 and 1500 ms ; _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '3D 1H, 1H-NOESY-15N TROSY' . . . 26513 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 2 $SPARKY . . 26513 1 6 $CARA . . 26513 1 4 $TOPSPIN . . 26513 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 4 4 GLY N N 15 945.3 140 . . 0 G N 26513 1 2 . 1 1 5 5 MET N N 15 780.9 81.8 . . 1 M N 26513 1 3 . 1 1 6 6 SER N N 15 800.7 92.7 . . 2 S N 26513 1 4 . 1 1 7 7 ASP N N 15 791 80.9 . . 3 D N 26513 1 5 . 1 1 9 9 LEU N N 15 798.7 14.4 . . 5 L N 26513 1 6 . 1 1 10 10 HIS N N 15 834 14.4 . . 6 H N 26513 1 7 . 1 1 11 11 VAL N N 15 824.8 23.9 . . 7 V N 26513 1 8 . 1 1 12 12 THR N N 15 785.4 18.3 . . 8 T N 26513 1 9 . 1 1 13 13 PHE N N 15 841.3 32.6 . . 9 F N 26513 1 10 . 1 1 14 14 VAL N N 15 786.1 30 . . 10 V N 26513 1 11 . 1 1 15 15 CYS N N 15 830.8 29.7 . . 11 C N 26513 1 12 . 1 1 18 18 ASN N N 15 774.2 19.9 . . 14 N N 26513 1 13 . 1 1 20 20 CYS N N 15 786.5 104 . . 16 C N 26513 1 14 . 1 1 24 24 MET N N 15 872.2 21.8 . . 20 M N 26513 1 15 . 1 1 25 25 ALA N N 15 856.8 27.8 . . 21 A N 26513 1 16 . 1 1 26 26 GLU N N 15 848.2 35.7 . . 22 E N 26513 1 17 . 1 1 27 27 LYS N N 15 846.2 32.5 . . 23 K N 26513 1 18 . 1 1 28 28 MET N N 15 847.4 37.3 . . 24 M N 26513 1 19 . 1 1 30 30 ALA N N 15 853 26.9 . . 26 A N 26513 1 20 . 1 1 31 31 GLN N N 15 866.6 33.7 . . 27 Q N 26513 1 21 . 1 1 32 32 GLN N N 15 807.4 29.3 . . 28 Q N 26513 1 22 . 1 1 34 34 ARG N N 15 789.7 16 . . 30 R N 26513 1 23 . 1 1 35 35 HIS N N 15 781.2 32.4 . . 31 H N 26513 1 24 . 1 1 36 36 ARG N N 15 882.8 45.6 . . 32 R N 26513 1 25 . 1 1 37 37 GLY N N 15 840.4 51.2 . . 33 G N 26513 1 26 . 1 1 38 38 LEU N N 15 848.8 37 . . 34 L N 26513 1 27 . 1 1 39 39 GLY N N 15 798.9 38 . . 35 G N 26513 1 28 . 1 1 40 40 ASP N N 15 809.5 70.6 . . 36 D N 26513 1 29 . 1 1 41 41 ALA N N 15 862.9 33 . . 37 A N 26513 1 30 . 1 1 42 42 VAL N N 15 817.5 28.4 . . 38 V N 26513 1 31 . 1 1 43 43 ARG N N 15 842.6 19.9 . . 39 R N 26513 1 32 . 1 1 44 44 VAL N N 15 807.8 24.3 . . 40 V N 26513 1 33 . 1 1 45 45 THR N N 15 844.7 64.2 . . 41 T N 26513 1 34 . 1 1 46 46 SER N N 15 795.6 34.1 . . 42 S N 26513 1 35 . 1 1 47 47 ALA N N 15 790.8 33 . . 43 A N 26513 1 36 . 1 1 48 48 GLY N N 15 827.5 36.2 . . 44 G N 26513 1 37 . 1 1 49 49 THR N N 15 803.1 29.7 . . 45 T N 26513 1 38 . 1 1 50 50 GLY N N 15 789 35.4 . . 46 G N 26513 1 39 . 1 1 51 51 ASN N N 15 780.6 72.2 . . 47 N N 26513 1 40 . 1 1 52 52 TRP N N 15 708.8 37.2 . . 48 W N 26513 1 41 . 1 1 53 53 HIS N N 15 771.7 51.8 . . 49 H N 26513 1 42 . 1 1 54 54 VAL N N 15 832.2 40.6 . . 50 V N 26513 1 43 . 1 1 55 55 GLY N N 15 814 20.7 . . 51 G N 26513 1 44 . 1 1 56 56 SER N N 15 785.5 46 . . 52 S N 26513 1 45 . 1 1 57 57 CYS N N 15 886.6 65.6 . . 53 C N 26513 1 46 . 1 1 59 59 ASP N N 15 830.7 37.1 . . 55 D N 26513 1 47 . 1 1 60 60 GLU N N 15 744.2 49.4 . . 56 E N 26513 1 48 . 1 1 61 61 ARG N N 15 787.7 28.4 . . 57 R N 26513 1 49 . 1 1 62 62 ALA N N 15 841.6 36.2 . . 58 A N 26513 1 50 . 1 1 64 64 GLY N N 15 852.6 24.2 . . 60 G N 26513 1 51 . 1 1 65 65 VAL N N 15 767.2 13.5 . . 61 V N 26513 1 52 . 1 1 66 66 LEU N N 15 827.9 40.5 . . 62 L N 26513 1 53 . 1 1 67 67 ARG N N 15 796.3 23.8 . . 63 R N 26513 1 54 . 1 1 69 69 HIS N N 15 889.7 39.8 . . 65 H N 26513 1 55 . 1 1 70 70 GLY N N 15 842.1 23.5 . . 66 G N 26513 1 56 . 1 1 71 71 TYR N N 15 869.7 34.6 . . 67 Y N 26513 1 57 . 1 1 73 73 THR N N 15 848.1 39.6 . . 69 T N 26513 1 58 . 1 1 76 76 ARG N N 15 863.5 27.3 . . 72 R N 26513 1 59 . 1 1 77 77 ALA N N 15 857.5 27.3 . . 73 A N 26513 1 60 . 1 1 78 78 ALA N N 15 836.6 44.3 . . 74 A N 26513 1 61 . 1 1 79 79 GLN N N 15 795.5 18.7 . . 75 Q N 26513 1 62 . 1 1 80 80 VAL N N 15 821.2 16.8 . . 76 V N 26513 1 63 . 1 1 81 81 GLY N N 15 846.1 55.1 . . 77 G N 26513 1 64 . 1 1 82 82 THR N N 15 815.5 58.1 . . 78 T N 26513 1 65 . 1 1 83 83 GLU N N 15 780.1 68.9 . . 79 E N 26513 1 66 . 1 1 84 84 HIS N N 15 861.9 37 . . 80 H N 26513 1 67 . 1 1 85 85 LEU N N 15 785.9 24.5 . . 81 L N 26513 1 68 . 1 1 86 86 ALA N N 15 824.5 37.2 . . 82 A N 26513 1 69 . 1 1 87 87 ALA N N 15 868.2 21.2 . . 83 A N 26513 1 70 . 1 1 89 89 LEU N N 15 792.3 13.8 . . 85 L N 26513 1 71 . 1 1 90 90 LEU N N 15 782.6 34.4 . . 86 L N 26513 1 72 . 1 1 91 91 VAL N N 15 829.9 35.5 . . 87 V N 26513 1 73 . 1 1 92 92 ALA N N 15 784.6 33.6 . . 88 A N 26513 1 74 . 1 1 93 93 LEU N N 15 776.9 31.1 . . 89 L N 26513 1 75 . 1 1 94 94 ASP N N 15 899.4 106 . . 90 D N 26513 1 76 . 1 1 95 95 ARG N N 15 807.7 55.9 . . 91 R N 26513 1 77 . 1 1 96 96 ASN N N 15 759.7 23.1 . . 92 N N 26513 1 78 . 1 1 98 98 ALA N N 15 809 43.5 . . 94 A N 26513 1 79 . 1 1 99 99 ARG N N 15 873.9 35.5 . . 95 R N 26513 1 80 . 1 1 100 100 LEU N N 15 783.3 16.6 . . 96 L N 26513 1 81 . 1 1 101 101 LEU N N 15 832.1 21.6 . . 97 L N 26513 1 82 . 1 1 102 102 ARG N N 15 819 17.9 . . 98 R N 26513 1 83 . 1 1 103 103 GLN N N 15 799.7 10 . . 99 Q N 26513 1 84 . 1 1 104 104 LEU N N 15 820.1 17.1 . . 100 L N 26513 1 85 . 1 1 105 105 GLY N N 15 835.4 27.6 . . 101 G N 26513 1 86 . 1 1 106 106 VAL N N 15 915.1 28.1 . . 102 V N 26513 1 87 . 1 1 107 107 GLU N N 15 852.8 27.6 . . 103 E N 26513 1 88 . 1 1 108 108 ALA N N 15 754.4 26.6 . . 104 A N 26513 1 89 . 1 1 109 109 ALA N N 15 795.2 51.5 . . 105 A N 26513 1 90 . 1 1 110 110 ARG N N 15 812.4 30.2 . . 106 R N 26513 1 91 . 1 1 111 111 VAL N N 15 816.3 19.7 . . 107 V N 26513 1 92 . 1 1 112 112 ARG N N 15 795.5 18.1 . . 108 R N 26513 1 93 . 1 1 113 113 MET N N 15 839.6 56.3 . . 109 M N 26513 1 94 . 1 1 114 114 LEU N N 15 800 59.5 . . 110 L N 26513 1 95 . 1 1 115 115 ARG N N 15 801.8 54 . . 111 R N 26513 1 96 . 1 1 116 116 SER N N 15 765.7 40.5 . . 112 S N 26513 1 97 . 1 1 117 117 PHE N N 15 819.2 40.2 . . 113 F N 26513 1 98 . 1 1 120 120 ARG N N 15 777.2 36.5 . . 116 R N 26513 1 99 . 1 1 121 121 SER N N 15 809.4 66.5 . . 117 S N 26513 1 100 . 1 1 122 122 GLY N N 15 703.1 82.2 . . 118 G N 26513 1 101 . 1 1 125 125 ALA N N 15 801.2 69.9 . . 121 A N 26513 1 102 . 1 1 126 126 LEU N N 15 751.1 48.7 . . 122 L N 26513 1 103 . 1 1 127 127 ASP N N 15 853.5 37.3 . . 123 D N 26513 1 104 . 1 1 128 128 VAL N N 15 875.3 54 . . 124 V N 26513 1 105 . 1 1 129 129 GLU N N 15 798.7 20 . . 125 E N 26513 1 106 . 1 1 130 130 ASP N N 15 790.1 36.6 . . 126 D N 26513 1 107 . 1 1 132 132 TYR N N 15 838.9 29.2 . . 128 Y N 26513 1 108 . 1 1 133 133 TYR N N 15 802.3 34.5 . . 129 Y N 26513 1 109 . 1 1 134 134 GLY N N 15 906.3 44.3 . . 130 G N 26513 1 110 . 1 1 135 135 ASP N N 15 805 39.5 . . 131 D N 26513 1 111 . 1 1 137 137 SER N N 15 839.8 75.4 . . 133 S N 26513 1 112 . 1 1 138 138 ASP N N 15 875.8 52.6 . . 134 D N 26513 1 113 . 1 1 139 139 PHE N N 15 838.9 63.9 . . 135 F N 26513 1 114 . 1 1 140 140 GLU N N 15 853.1 21 . . 136 E N 26513 1 115 . 1 1 141 141 GLU N N 15 809.7 22.2 . . 137 E N 26513 1 116 . 1 1 142 142 VAL N N 15 870.8 23.8 . . 138 V N 26513 1 117 . 1 1 143 143 PHE N N 15 884.1 34.4 . . 139 F N 26513 1 118 . 1 1 144 144 ALA N N 15 820.4 19 . . 140 A N 26513 1 119 . 1 1 145 145 VAL N N 15 868.3 44.9 . . 141 V N 26513 1 120 . 1 1 146 146 ILE N N 15 889.3 34.5 . . 142 I N 26513 1 121 . 1 1 147 147 GLU N N 15 856.2 22.4 . . 143 E N 26513 1 122 . 1 1 148 148 SER N N 15 890.8 36 . . 144 S N 26513 1 123 . 1 1 149 149 ALA N N 15 771.7 23.1 . . 145 A N 26513 1 124 . 1 1 150 150 LEU N N 15 894.5 39.2 . . 146 L N 26513 1 125 . 1 1 152 152 GLY N N 15 891.8 28.3 . . 148 G N 26513 1 126 . 1 1 153 153 LEU N N 15 869.4 21.5 . . 149 L N 26513 1 127 . 1 1 154 154 HIS N N 15 870.8 13.9 . . 150 H N 26513 1 128 . 1 1 155 155 ASP N N 15 865.5 18.5 . . 151 D N 26513 1 129 . 1 1 158 158 ASP N N 15 853.2 44 . . 154 D N 26513 1 130 . 1 1 159 159 GLU N N 15 860.7 22.3 . . 155 E N 26513 1 131 . 1 1 160 160 ARG N N 15 875.9 35.3 . . 156 R N 26513 1 132 . 1 1 162 162 ALA N N 15 790.7 18 . . 158 A N 26513 1 133 . 1 1 163 163 ARG N N 15 756.2 41.4 . . 159 R N 26513 1 134 . 1 1 164 164 ASN N N 15 683.8 96.5 . . 160 N N 26513 1 135 . 1 1 165 165 GLY N N 15 813.5 88.6 . . 161 G N 26513 1 136 . 1 1 167 167 SER N N 15 1125 31 . . 163 S N 26513 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 26513 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details ; T2 transverse 15N relaxation rates were determined using the following delays 35.2, 70.4, 105.6, 140.8, 176.0, 211.2, 246.4 and 281.6 ms ; _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '3D 1H, 1H-NOESY-15N TROSY' . . . 26513 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 2 $SPARKY . . 26513 1 6 $CARA . . 26513 1 4 $TOPSPIN . . 26513 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 4 4 GLY N N 15 503.6 43.3 . . . . 0 G N 26513 1 2 . 1 1 5 5 MET N N 15 231.9 10.2 . . . . 1 M N 26513 1 3 . 1 1 6 6 SER N N 15 277 17.7 . . . . 2 S N 26513 1 4 . 1 1 7 7 ASP N N 15 114.7 3.52 . . . . 3 D N 26513 1 5 . 1 1 9 9 LEU N N 15 69.3 1.09 . . . . 5 L N 26513 1 6 . 1 1 10 10 HIS N N 15 81.7 2.4 . . . . 6 H N 26513 1 7 . 1 1 11 11 VAL N N 15 74.6 2.87 . . . . 7 V N 26513 1 8 . 1 1 12 12 THR N N 15 86.4 2.31 . . . . 8 T N 26513 1 9 . 1 1 13 13 PHE N N 15 75.2 1.72 . . . . 9 F N 26513 1 10 . 1 1 14 14 VAL N N 15 81.2 1.86 . . . . 10 V N 26513 1 11 . 1 1 18 18 ASN N N 15 69.5 3.42 . . . . 14 N N 26513 1 12 . 1 1 24 24 MET N N 15 72.4 2.78 . . . . 20 M N 26513 1 13 . 1 1 25 25 ALA N N 15 69.8 3.33 . . . . 21 A N 26513 1 14 . 1 1 26 26 GLU N N 15 65.2 2.03 . . . . 22 E N 26513 1 15 . 1 1 27 27 LYS N N 15 72.9 3.39 . . . . 23 K N 26513 1 16 . 1 1 28 28 MET N N 15 70.9 1.64 . . . . 24 M N 26513 1 17 . 1 1 30 30 ALA N N 15 70.9 1.69 . . . . 26 A N 26513 1 18 . 1 1 31 31 GLN N N 15 68.9 1.96 . . . . 27 Q N 26513 1 19 . 1 1 32 32 GLN N N 15 73.4 1.64 . . . . 28 Q N 26513 1 20 . 1 1 34 34 ARG N N 15 70.5 1.28 . . . . 30 R N 26513 1 21 . 1 1 35 35 HIS N N 15 70.6 1.28 . . . . 31 H N 26513 1 22 . 1 1 36 36 ARG N N 15 79.3 1.88 . . . . 32 R N 26513 1 23 . 1 1 37 37 GLY N N 15 65 1.64 . . . . 33 G N 26513 1 24 . 1 1 38 38 LEU N N 15 71.8 1.55 . . . . 34 L N 26513 1 25 . 1 1 39 39 GLY N N 15 92 1.87 . . . . 35 G N 26513 1 26 . 1 1 40 40 ASP N N 15 81.8 1.84 . . . . 36 D N 26513 1 27 . 1 1 41 41 ALA N N 15 93.4 1.94 . . . . 37 A N 26513 1 28 . 1 1 42 42 VAL N N 15 75.6 1.39 . . . . 38 V N 26513 1 29 . 1 1 43 43 ARG N N 15 83.1 3.97 . . . . 39 R N 26513 1 30 . 1 1 44 44 VAL N N 15 70.5 2.54 . . . . 40 V N 26513 1 31 . 1 1 45 45 THR N N 15 76.5 3.19 . . . . 41 T N 26513 1 32 . 1 1 46 46 SER N N 15 66.4 1.75 . . . . 42 S N 26513 1 33 . 1 1 47 47 ALA N N 15 78.3 1.78 . . . . 43 A N 26513 1 34 . 1 1 48 48 GLY N N 15 66.8 3.02 . . . . 44 G N 26513 1 35 . 1 1 49 49 THR N N 15 70.6 2.72 . . . . 45 T N 26513 1 36 . 1 1 50 50 GLY N N 15 78.4 1.71 . . . . 46 G N 26513 1 37 . 1 1 51 51 ASN N N 15 72.9 2.64 . . . . 47 N N 26513 1 38 . 1 1 52 52 TRP N N 15 76.8 4.49 . . . . 48 W N 26513 1 39 . 1 1 53 53 HIS N N 15 66.3 2.43 . . . . 49 H N 26513 1 40 . 1 1 54 54 VAL N N 15 82 1.73 . . . . 50 V N 26513 1 41 . 1 1 55 55 GLY N N 15 73.8 1.93 . . . . 51 G N 26513 1 42 . 1 1 56 56 SER N N 15 75.3 0.98 . . . . 52 S N 26513 1 43 . 1 1 57 57 CYS N N 15 81 1.88 . . . . 53 C N 26513 1 44 . 1 1 59 59 ASP N N 15 77 1.92 . . . . 55 D N 26513 1 45 . 1 1 60 60 GLU N N 15 83.9 1.19 . . . . 56 E N 26513 1 46 . 1 1 61 61 ARG N N 15 76.3 2.42 . . . . 57 R N 26513 1 47 . 1 1 62 62 ALA N N 15 83.4 2.93 . . . . 58 A N 26513 1 48 . 1 1 63 63 ALA N N 15 79.6 1.49 . . . . 59 A N 26513 1 49 . 1 1 64 64 GLY N N 15 61 1.72 . . . . 60 G N 26513 1 50 . 1 1 65 65 VAL N N 15 64.7 1.48 . . . . 61 V N 26513 1 51 . 1 1 66 66 LEU N N 15 83.9 1.5 . . . . 62 L N 26513 1 52 . 1 1 67 67 ARG N N 15 77.5 1.3 . . . . 63 R N 26513 1 53 . 1 1 69 69 HIS N N 15 83.2 2.09 . . . . 65 H N 26513 1 54 . 1 1 70 70 GLY N N 15 56.4 1.54 . . . . 66 G N 26513 1 55 . 1 1 71 71 TYR N N 15 75.5 1.87 . . . . 67 Y N 26513 1 56 . 1 1 73 73 THR N N 15 93.1 2.2 . . . . 69 T N 26513 1 57 . 1 1 76 76 ARG N N 15 67.4 0.98 . . . . 72 R N 26513 1 58 . 1 1 77 77 ALA N N 15 75.8 1.45 . . . . 73 A N 26513 1 59 . 1 1 78 78 ALA N N 15 71.1 1 . . . . 74 A N 26513 1 60 . 1 1 79 79 GLN N N 15 56.6 3.96 . . . . 75 Q N 26513 1 61 . 1 1 80 80 VAL N N 15 63.9 1.72 . . . . 76 V N 26513 1 62 . 1 1 81 81 GLY N N 15 88.3 3.12 . . . . 77 G N 26513 1 63 . 1 1 82 82 THR N N 15 74.2 1.17 . . . . 78 T N 26513 1 64 . 1 1 83 83 GLU N N 15 70.6 1.3 . . . . 79 E N 26513 1 65 . 1 1 84 84 HIS N N 15 81.7 1.5 . . . . 80 H N 26513 1 66 . 1 1 85 85 LEU N N 15 72.6 1.5 . . . . 81 L N 26513 1 67 . 1 1 86 86 ALA N N 15 75.7 1.24 . . . . 82 A N 26513 1 68 . 1 1 87 87 ALA N N 15 70.6 1.15 . . . . 83 A N 26513 1 69 . 1 1 89 89 LEU N N 15 77 1.46 . . . . 85 L N 26513 1 70 . 1 1 90 90 LEU N N 15 66.6 3.44 . . . . 86 L N 26513 1 71 . 1 1 91 91 VAL N N 15 82.5 2.77 . . . . 87 V N 26513 1 72 . 1 1 92 92 ALA N N 15 83.3 2.51 . . . . 88 A N 26513 1 73 . 1 1 93 93 LEU N N 15 80.6 4.94 . . . . 89 L N 26513 1 74 . 1 1 95 95 ARG N N 15 68.6 3.09 . . . . 91 R N 26513 1 75 . 1 1 96 96 ASN N N 15 70.7 2.33 . . . . 92 N N 26513 1 76 . 1 1 98 98 ALA N N 15 80.8 6.18 . . . . 94 A N 26513 1 77 . 1 1 99 99 ARG N N 15 73.4 2.32 . . . . 95 R N 26513 1 78 . 1 1 100 100 LEU N N 15 74.6 1.91 . . . . 96 L N 26513 1 79 . 1 1 101 101 LEU N N 15 78.6 3.01 . . . . 97 L N 26513 1 80 . 1 1 102 102 ARG N N 15 73.2 1.04 . . . . 98 R N 26513 1 81 . 1 1 103 103 GLN N N 15 77.1 0.79 . . . . 99 Q N 26513 1 82 . 1 1 104 104 LEU N N 15 84.2 1.94 . . . . 100 L N 26513 1 83 . 1 1 105 105 GLY N N 15 90.6 2.14 . . . . 101 G N 26513 1 84 . 1 1 106 106 VAL N N 15 72.4 1.01 . . . . 102 V N 26513 1 85 . 1 1 107 107 GLU N N 15 84.4 1.76 . . . . 103 E N 26513 1 86 . 1 1 108 108 ALA N N 15 71.5 2.22 . . . . 104 A N 26513 1 87 . 1 1 109 109 ALA N N 15 72.8 2.58 . . . . 105 A N 26513 1 88 . 1 1 110 110 ARG N N 15 77.2 1.65 . . . . 106 R N 26513 1 89 . 1 1 111 111 VAL N N 15 80 1.25 . . . . 107 V N 26513 1 90 . 1 1 112 112 ARG N N 15 66.7 1.68 . . . . 108 R N 26513 1 91 . 1 1 113 113 MET N N 15 84.3 3.27 . . . . 109 M N 26513 1 92 . 1 1 114 114 LEU N N 15 70.7 1.23 . . . . 110 L N 26513 1 93 . 1 1 115 115 ARG N N 15 76.9 2.33 . . . . 111 R N 26513 1 94 . 1 1 116 116 SER N N 15 72.2 2.3 . . . . 112 S N 26513 1 95 . 1 1 117 117 PHE N N 15 65.4 2.24 . . . . 113 F N 26513 1 96 . 1 1 120 120 ARG N N 15 75.1 2.39 . . . . 116 R N 26513 1 97 . 1 1 122 122 GLY N N 15 114.6 5.92 . . . . 118 G N 26513 1 98 . 1 1 126 126 LEU N N 15 84.2 1.59 . . . . 122 L N 26513 1 99 . 1 1 127 127 ASP N N 15 82.7 1.22 . . . . 123 D N 26513 1 100 . 1 1 128 128 VAL N N 15 96.6 3.04 . . . . 124 V N 26513 1 101 . 1 1 129 129 GLU N N 15 81.8 2.46 . . . . 125 E N 26513 1 102 . 1 1 130 130 ASP N N 15 69.6 3.72 . . . . 126 D N 26513 1 103 . 1 1 132 132 TYR N N 15 79.9 3.01 . . . . 128 Y N 26513 1 104 . 1 1 133 133 TYR N N 15 71.8 1.16 . . . . 129 Y N 26513 1 105 . 1 1 134 134 GLY N N 15 75.6 2.33 . . . . 130 G N 26513 1 106 . 1 1 135 135 ASP N N 15 78.6 3.35 . . . . 131 D N 26513 1 107 . 1 1 137 137 SER N N 15 69 1.32 . . . . 133 S N 26513 1 108 . 1 1 138 138 ASP N N 15 63.7 1.9 . . . . 134 D N 26513 1 109 . 1 1 139 139 PHE N N 15 68.6 2.38 . . . . 135 F N 26513 1 110 . 1 1 140 140 GLU N N 15 71.1 1.58 . . . . 136 E N 26513 1 111 . 1 1 141 141 GLU N N 15 76.8 1.11 . . . . 137 E N 26513 1 112 . 1 1 142 142 VAL N N 15 73.6 1.25 . . . . 138 V N 26513 1 113 . 1 1 143 143 PHE N N 15 60.5 1.79 . . . . 139 F N 26513 1 114 . 1 1 144 144 ALA N N 15 68.7 1.85 . . . . 140 A N 26513 1 115 . 1 1 145 145 VAL N N 15 69.6 3.07 . . . . 141 V N 26513 1 116 . 1 1 146 146 ILE N N 15 72.9 1.38 . . . . 142 I N 26513 1 117 . 1 1 147 147 GLU N N 15 71 3.55 . . . . 143 E N 26513 1 118 . 1 1 148 148 SER N N 15 74 1.15 . . . . 144 S N 26513 1 119 . 1 1 149 149 ALA N N 15 53.5 1.74 . . . . 145 A N 26513 1 120 . 1 1 150 150 LEU N N 15 73.3 1.19 . . . . 146 L N 26513 1 121 . 1 1 152 152 GLY N N 15 71.2 3.46 . . . . 148 G N 26513 1 122 . 1 1 153 153 LEU N N 15 68.5 2.1 . . . . 149 L N 26513 1 123 . 1 1 154 154 HIS N N 15 72 1.33 . . . . 150 H N 26513 1 124 . 1 1 155 155 ASP N N 15 68.3 1.17 . . . . 151 D N 26513 1 125 . 1 1 157 157 VAL N N 15 83.8 2.44 . . . . 153 V N 26513 1 126 . 1 1 158 158 ASP N N 15 66.9 2.07 . . . . 154 D N 26513 1 127 . 1 1 159 159 GLU N N 15 68.9 1.51 . . . . 155 E N 26513 1 128 . 1 1 160 160 ARG N N 15 75.3 1.51 . . . . 156 R N 26513 1 129 . 1 1 162 162 ALA N N 15 85.7 2.82 . . . . 158 A N 26513 1 130 . 1 1 163 163 ARG N N 15 102.4 1.52 . . . . 159 R N 26513 1 131 . 1 1 164 164 ASN N N 15 172.8 3.49 . . . . 160 N N 26513 1 132 . 1 1 165 165 GLY N N 15 332.9 12.3 . . . . 161 G N 26513 1 133 . 1 1 167 167 SER N N 15 525.3 18.1 . . . . 163 S N 26513 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_1 _Order_parameter_list.Entry_ID 26513 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 5 $ModelFree . . 26513 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 5 5 MET N N 15 0.2821 0.0196 . . . . . . . . . . . . . . . . . . . . 1 M N 26513 1 2 . 1 1 6 6 SER N N 15 0.238 0.0115 . . . . . . . . . . . . . . . . . . . . 2 S N 26513 1 3 . 1 1 7 7 ASP N N 15 0.6141 0.1067 . . . . . . . . . . . . . . . . . . . . 3 D N 26513 1 4 . 1 1 9 9 LEU N N 15 0.7762 0.0059 . . . . . . . . . . . . . . . . . . . . 5 L N 26513 1 5 . 1 1 10 10 HIS N N 15 0.7836 0.0011 . . . . . . . . . . . . . . . . . . . . 6 H N 26513 1 6 . 1 1 11 11 VAL N N 15 0.8132 0.0019 . . . . . . . . . . . . . . . . . . . . 7 V N 26513 1 7 . 1 1 13 13 PHE N N 15 0.8208 0.0018 . . . . . . . . . . . . . . . . . . . . 9 F N 26513 1 8 . 1 1 14 14 VAL N N 15 0.7886 0.0019 . . . . . . . . . . . . . . . . . . . . 10 V N 26513 1 9 . 1 1 18 18 ASN N N 15 0.8612 0.0055 . . . . . . . . . . . . . . . . . . . . 14 N N 26513 1 10 . 1 1 24 24 MET N N 15 0.7947 0.0122 . . . . . . . . . . . . . . . . . . . . 20 M N 26513 1 11 . 1 1 25 25 ALA N N 15 0.7932 0.0337 . . . . . . . . . . . . . . . . . . . . 21 A N 26513 1 12 . 1 1 26 26 GLU N N 15 0.8726 0.0008 . . . . . . . . . . . . . . . . . . . . 22 E N 26513 1 13 . 1 1 27 27 LYS N N 15 0.8224 0.0005 . . . . . . . . . . . . . . . . . . . . 23 K N 26513 1 14 . 1 1 28 28 MET N N 15 0.8508 0.0029 . . . . . . . . . . . . . . . . . . . . 24 M N 26513 1 15 . 1 1 30 30 ALA N N 15 0.8255 0.0011 . . . . . . . . . . . . . . . . . . . . 26 A N 26513 1 16 . 1 1 31 31 GLN N N 15 0.8362 0.0014 . . . . . . . . . . . . . . . . . . . . 27 Q N 26513 1 17 . 1 1 32 32 GLN N N 15 0.8225 0.0028 . . . . . . . . . . . . . . . . . . . . 28 Q N 26513 1 18 . 1 1 34 34 ARG N N 15 0.923 0.1067 . . . . . . . . . . . . . . . . . . . . 30 R N 26513 1 19 . 1 1 35 35 HIS N N 15 0.8432 0.0037 . . . . . . . . . . . . . . . . . . . . 31 H N 26513 1 20 . 1 1 36 36 ARG N N 15 0.7867 0.0031 . . . . . . . . . . . . . . . . . . . . 32 R N 26513 1 21 . 1 1 37 37 GLY N N 15 0.8868 0.0034 . . . . . . . . . . . . . . . . . . . . 33 G N 26513 1 22 . 1 1 38 38 LEU N N 15 0.8237 0.0033 . . . . . . . . . . . . . . . . . . . . 34 L N 26513 1 23 . 1 1 39 39 GLY N N 15 0.9093 0.0058 . . . . . . . . . . . . . . . . . . . . 35 G N 26513 1 24 . 1 1 41 41 ALA N N 15 0.9015 0.1765 . . . . . . . . . . . . . . . . . . . . 37 A N 26513 1 25 . 1 1 42 42 VAL N N 15 0.8305 0.0023 . . . . . . . . . . . . . . . . . . . . 38 V N 26513 1 26 . 1 1 43 43 ARG N N 15 0.7755 0.0019 . . . . . . . . . . . . . . . . . . . . 39 R N 26513 1 27 . 1 1 44 44 VAL N N 15 0.8431 0.001 . . . . . . . . . . . . . . . . . . . . 40 V N 26513 1 28 . 1 1 45 45 THR N N 15 0.8102 0.0016 . . . . . . . . . . . . . . . . . . . . 41 T N 26513 1 29 . 1 1 46 46 SER N N 15 0.8238 0.003 . . . . . . . . . . . . . . . . . . . . 42 S N 26513 1 30 . 1 1 47 47 ALA N N 15 0.8113 0.0019 . . . . . . . . . . . . . . . . . . . . 43 A N 26513 1 31 . 1 1 48 48 GLY N N 15 0.7919 0.0034 . . . . . . . . . . . . . . . . . . . . 44 G N 26513 1 32 . 1 1 49 49 THR N N 15 0.8491 0.0009 . . . . . . . . . . . . . . . . . . . . 45 T N 26513 1 33 . 1 1 50 50 GLY N N 15 0.8208 0.0022 . . . . . . . . . . . . . . . . . . . . 46 G N 26513 1 34 . 1 1 51 51 ASN N N 15 0.8272 0.0045 . . . . . . . . . . . . . . . . . . . . 47 N N 26513 1 35 . 1 1 52 52 TRP N N 15 0.8722 0.0004 . . . . . . . . . . . . . . . . . . . . 48 W N 26513 1 36 . 1 1 53 53 HIS N N 15 0.9195 0.0028 . . . . . . . . . . . . . . . . . . . . 49 H N 26513 1 37 . 1 1 54 54 VAL N N 15 0.7547 0.0044 . . . . . . . . . . . . . . . . . . . . 50 V N 26513 1 38 . 1 1 55 55 GLY N N 15 0.8303 0.0002 . . . . . . . . . . . . . . . . . . . . 51 G N 26513 1 39 . 1 1 56 56 SER N N 15 0.8368 0.0039 . . . . . . . . . . . . . . . . . . . . 52 S N 26513 1 40 . 1 1 57 57 CYS N N 15 0.7182 0.0025 . . . . . . . . . . . . . . . . . . . . 53 C N 26513 1 41 . 1 1 59 59 ASP N N 15 0.8054 0.0013 . . . . . . . . . . . . . . . . . . . . 55 D N 26513 1 42 . 1 1 61 61 ARG N N 15 0.8314 0.0005 . . . . . . . . . . . . . . . . . . . . 57 R N 26513 1 43 . 1 1 62 62 ALA N N 15 0.7675 0.0009 . . . . . . . . . . . . . . . . . . . . 58 A N 26513 1 44 . 1 1 64 64 GLY N N 15 0.7993 0.0082 . . . . . . . . . . . . . . . . . . . . 60 G N 26513 1 45 . 1 1 65 65 VAL N N 15 0.8568 0.0084 . . . . . . . . . . . . . . . . . . . . 61 V N 26513 1 46 . 1 1 66 66 LEU N N 15 0.7535 0.0045 . . . . . . . . . . . . . . . . . . . . 62 L N 26513 1 47 . 1 1 67 67 ARG N N 15 0.8048 0.0021 . . . . . . . . . . . . . . . . . . . . 63 R N 26513 1 48 . 1 1 69 69 HIS N N 15 0.76 0.0015 . . . . . . . . . . . . . . . . . . . . 65 H N 26513 1 49 . 1 1 70 70 GLY N N 15 0.8384 0.0044 . . . . . . . . . . . . . . . . . . . . 66 G N 26513 1 50 . 1 1 71 71 TYR N N 15 0.7826 0.0021 . . . . . . . . . . . . . . . . . . . . 67 Y N 26513 1 51 . 1 1 73 73 THR N N 15 0.9001 0.0071 . . . . . . . . . . . . . . . . . . . . 69 T N 26513 1 52 . 1 1 76 76 ARG N N 15 0.8155 0.0378 . . . . . . . . . . . . . . . . . . . . 72 R N 26513 1 53 . 1 1 77 77 ALA N N 15 0.7949 0.0014 . . . . . . . . . . . . . . . . . . . . 73 A N 26513 1 54 . 1 1 78 78 ALA N N 15 0.7998 0.0828 . . . . . . . . . . . . . . . . . . . . 74 A N 26513 1 55 . 1 1 79 79 GLN N N 15 0.8367 0.0175 . . . . . . . . . . . . . . . . . . . . 75 Q N 26513 1 56 . 1 1 80 80 VAL N N 15 0.8813 0.0025 . . . . . . . . . . . . . . . . . . . . 76 V N 26513 1 57 . 1 1 81 81 GLY N N 15 0.7262 0.0037 . . . . . . . . . . . . . . . . . . . . 77 G N 26513 1 58 . 1 1 82 82 THR N N 15 0.8453 0.0025 . . . . . . . . . . . . . . . . . . . . 78 T N 26513 1 59 . 1 1 83 83 GLU N N 15 0.8732 0.0058 . . . . . . . . . . . . . . . . . . . . 79 E N 26513 1 60 . 1 1 84 84 HIS N N 15 0.7601 0.0033 . . . . . . . . . . . . . . . . . . . . 80 H N 26513 1 61 . 1 1 85 85 LEU N N 15 0.8573 0.0014 . . . . . . . . . . . . . . . . . . . . 81 L N 26513 1 62 . 1 1 86 86 ALA N N 15 0.8159 0.0018 . . . . . . . . . . . . . . . . . . . . 82 A N 26513 1 63 . 1 1 87 87 ALA N N 15 0.8226 0.0016 . . . . . . . . . . . . . . . . . . . . 83 A N 26513 1 64 . 1 1 89 89 LEU N N 15 0.8237 0.0002 . . . . . . . . . . . . . . . . . . . . 85 L N 26513 1 65 . 1 1 90 90 LEU N N 15 0.879 0.0009 . . . . . . . . . . . . . . . . . . . . 86 L N 26513 1 66 . 1 1 91 91 VAL N N 15 0.7711 0.0546 . . . . . . . . . . . . . . . . . . . . 87 V N 26513 1 67 . 1 1 93 93 LEU N N 15 0.8231 0.0011 . . . . . . . . . . . . . . . . . . . . 89 L N 26513 1 68 . 1 1 98 98 ALA N N 15 0.806 0.001 . . . . . . . . . . . . . . . . . . . . 94 A N 26513 1 69 . 1 1 99 99 ARG N N 15 0.807 0.0007 . . . . . . . . . . . . . . . . . . . . 95 R N 26513 1 70 . 1 1 100 100 LEU N N 15 0.8419 0.0006 . . . . . . . . . . . . . . . . . . . . 96 L N 26513 1 71 . 1 1 101 101 LEU N N 15 0.795 0.001 . . . . . . . . . . . . . . . . . . . . 97 L N 26513 1 72 . 1 1 102 102 ARG N N 15 0.8344 0.0204 . . . . . . . . . . . . . . . . . . . . 98 R N 26513 1 73 . 1 1 103 103 GLN N N 15 0.9586 0.0048 . . . . . . . . . . . . . . . . . . . . 99 Q N 26513 1 74 . 1 1 104 104 LEU N N 15 0.7757 0.0002 . . . . . . . . . . . . . . . . . . . . 100 L N 26513 1 75 . 1 1 105 105 GLY N N 15 0.9033 0.0091 . . . . . . . . . . . . . . . . . . . . 101 G N 26513 1 76 . 1 1 106 106 VAL N N 15 0.7969 0.0055 . . . . . . . . . . . . . . . . . . . . 102 V N 26513 1 77 . 1 1 107 107 GLU N N 15 0.7584 0.0015 . . . . . . . . . . . . . . . . . . . . 103 E N 26513 1 78 . 1 1 108 108 ALA N N 15 0.8773 0.0006 . . . . . . . . . . . . . . . . . . . . 104 A N 26513 1 79 . 1 1 110 110 ARG N N 15 0.8169 0.0026 . . . . . . . . . . . . . . . . . . . . 106 R N 26513 1 80 . 1 1 111 111 VAL N N 15 0.7958 0.0017 . . . . . . . . . . . . . . . . . . . . 107 V N 26513 1 81 . 1 1 112 112 ARG N N 15 0.8294 0.0024 . . . . . . . . . . . . . . . . . . . . 108 R N 26513 1 82 . 1 1 113 113 MET N N 15 0.7498 0.0016 . . . . . . . . . . . . . . . . . . . . 109 M N 26513 1 83 . 1 1 114 114 LEU N N 15 0.8626 0.0043 . . . . . . . . . . . . . . . . . . . . 110 L N 26513 1 84 . 1 1 115 115 ARG N N 15 0.8086 0.0049 . . . . . . . . . . . . . . . . . . . . 111 R N 26513 1 85 . 1 1 116 116 SER N N 15 0.8729 0.0016 . . . . . . . . . . . . . . . . . . . . 112 S N 26513 1 86 . 1 1 117 117 PHE N N 15 0.8916 0.0011 . . . . . . . . . . . . . . . . . . . . 113 F N 26513 1 87 . 1 1 120 120 ARG N N 15 0.831 0.0017 . . . . . . . . . . . . . . . . . . . . 116 R N 26513 1 88 . 1 1 122 122 GLY N N 15 0.6562 0.0456 . . . . . . . . . . . . . . . . . . . . 118 G N 26513 1 89 . 1 1 126 126 LEU N N 15 0.8158 0.1071 . . . . . . . . . . . . . . . . . . . . 122 L N 26513 1 90 . 1 1 127 127 ASP N N 15 0.7616 0.0129 . . . . . . . . . . . . . . . . . . . . 123 D N 26513 1 91 . 1 1 128 128 VAL N N 15 0.6619 0.0044 . . . . . . . . . . . . . . . . . . . . 124 V N 26513 1 92 . 1 1 130 130 ASP N N 15 0.8619 0.0064 . . . . . . . . . . . . . . . . . . . . 126 D N 26513 1 93 . 1 1 132 132 TYR N N 15 0.7784 0.0007 . . . . . . . . . . . . . . . . . . . . 128 Y N 26513 1 94 . 1 1 133 133 TYR N N 15 0.8379 0.0236 . . . . . . . . . . . . . . . . . . . . 129 Y N 26513 1 95 . 1 1 134 134 GLY N N 15 0.7402 0.0498 . . . . . . . . . . . . . . . . . . . . 130 G N 26513 1 96 . 1 1 135 135 ASP N N 15 0.8016 0.0016 . . . . . . . . . . . . . . . . . . . . 131 D N 26513 1 97 . 1 1 137 137 SER N N 15 0.8355 0.0037 . . . . . . . . . . . . . . . . . . . . 133 S N 26513 1 98 . 1 1 138 138 ASP N N 15 0.829 0.0859 . . . . . . . . . . . . . . . . . . . . 134 D N 26513 1 99 . 1 1 139 139 PHE N N 15 0.8743 0.0058 . . . . . . . . . . . . . . . . . . . . 135 F N 26513 1 100 . 1 1 141 141 GLU N N 15 0.9083 0.0098 . . . . . . . . . . . . . . . . . . . . 137 E N 26513 1 101 . 1 1 142 142 VAL N N 15 0.8064 0.0014 . . . . . . . . . . . . . . . . . . . . 138 V N 26513 1 102 . 1 1 143 143 PHE N N 15 0.7976 0.0042 . . . . . . . . . . . . . . . . . . . . 139 F N 26513 1 103 . 1 1 145 145 VAL N N 15 0.8286 0.0003 . . . . . . . . . . . . . . . . . . . . 141 V N 26513 1 104 . 1 1 147 147 GLU N N 15 0.8272 0.0016 . . . . . . . . . . . . . . . . . . . . 143 E N 26513 1 105 . 1 1 148 148 SER N N 15 0.7928 0.0024 . . . . . . . . . . . . . . . . . . . . 144 S N 26513 1 106 . 1 1 149 149 ALA N N 15 0.8877 0.0037 . . . . . . . . . . . . . . . . . . . . 145 A N 26513 1 107 . 1 1 150 150 LEU N N 15 0.7665 0.0523 . . . . . . . . . . . . . . . . . . . . 146 L N 26513 1 108 . 1 1 152 152 GLY N N 15 0.7925 0.002 . . . . . . . . . . . . . . . . . . . . 148 G N 26513 1 109 . 1 1 153 153 LEU N N 15 0.7747 0.0032 . . . . . . . . . . . . . . . . . . . . 149 L N 26513 1 110 . 1 1 154 154 HIS N N 15 0.7922 0.0174 . . . . . . . . . . . . . . . . . . . . 150 H N 26513 1 111 . 1 1 155 155 ASP N N 15 0.8391 0.0143 . . . . . . . . . . . . . . . . . . . . 151 D N 26513 1 112 . 1 1 158 158 ASP N N 15 0.8629 0.0424 . . . . . . . . . . . . . . . . . . . . 154 D N 26513 1 113 . 1 1 159 159 GLU N N 15 0.8371 0.0007 . . . . . . . . . . . . . . . . . . . . 155 E N 26513 1 114 . 1 1 160 160 ARG N N 15 0.796 0.0025 . . . . . . . . . . . . . . . . . . . . 156 R N 26513 1 115 . 1 1 162 162 ALA N N 15 0.8616 0.007 . . . . . . . . . . . . . . . . . . . . 158 A N 26513 1 116 . 1 1 163 163 ARG N N 15 0.701 0.0077 . . . . . . . . . . . . . . . . . . . . 159 R N 26513 1 117 . 1 1 164 164 ASN N N 15 0.408 0.0065 . . . . . . . . . . . . . . . . . . . . 160 N N 26513 1 118 . 1 1 165 165 GLY N N 15 0.1832 0.0037 . . . . . . . . . . . . . . . . . . . . 161 G N 26513 1 119 . 1 1 167 167 SER N N 15 0.1195 0.0084 . . . . . . . . . . . . . . . . . . . . 163 S N 26513 1 stop_ save_