data_26513 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _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 ; _BMRB_accession_number 26513 _BMRB_flat_file_name bmr26513.str _Entry_type original _Submission_date 2015-02-17 _Accession_date 2015-02-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stehle Tanja . . 2 Sreeramulu Sridhar . . 3 Lohr Frank . . 4 Richter Christian . . 5 Saxena Krishna . . 6 Jonker Hendrik R.A. . 7 Schwalbe Harald . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 136 "T2 relaxation values" 133 "order parameters" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-24 original author . stop_ _Original_release_date 2015-02-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22888002 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stehle Tanja . . 2 Sreeramulu Sridhar . . 3 Lohr Frank . . 4 Richter Christian . . 5 Saxena Krishna . . 6 Jonker Hendrik . . 7 Schwalbe Harald . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 287 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 34569 _Page_last 34582 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ligand-free MptpA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MptpA $MptpA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MptpA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MptpA _Molecular_mass . _Mol_thiol_state 'not available' loop_ _Biological_function 'key virulence factor of Mycobacterium tuberculosis, which is the causative organism of tuberculosis' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 167 _Mol_residue_sequence ; GAMGMSDPLHVTFVCTGNIC RSPMAEKMFAQQLRHRGLGD AVRVTSAGTGNWHVGSCADE RAAGVLRLHGYPTDHRAAQV GTEHLAADLLVALDRNHARL LRQLGVEAARVRMLRSFDPR SGTHALDVEDPYYGDHSDFE EVFAVIESALPGLHDWVDER LARNGPS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 ALA 3 -1 MET 4 0 GLY 5 1 MET 6 2 SER 7 3 ASP 8 4 PRO 9 5 LEU 10 6 HIS 11 7 VAL 12 8 THR 13 9 PHE 14 10 VAL 15 11 CYS 16 12 THR 17 13 GLY 18 14 ASN 19 15 ILE 20 16 CYS 21 17 ARG 22 18 SER 23 19 PRO 24 20 MET 25 21 ALA 26 22 GLU 27 23 LYS 28 24 MET 29 25 PHE 30 26 ALA 31 27 GLN 32 28 GLN 33 29 LEU 34 30 ARG 35 31 HIS 36 32 ARG 37 33 GLY 38 34 LEU 39 35 GLY 40 36 ASP 41 37 ALA 42 38 VAL 43 39 ARG 44 40 VAL 45 41 THR 46 42 SER 47 43 ALA 48 44 GLY 49 45 THR 50 46 GLY 51 47 ASN 52 48 TRP 53 49 HIS 54 50 VAL 55 51 GLY 56 52 SER 57 53 CYS 58 54 ALA 59 55 ASP 60 56 GLU 61 57 ARG 62 58 ALA 63 59 ALA 64 60 GLY 65 61 VAL 66 62 LEU 67 63 ARG 68 64 LEU 69 65 HIS 70 66 GLY 71 67 TYR 72 68 PRO 73 69 THR 74 70 ASP 75 71 HIS 76 72 ARG 77 73 ALA 78 74 ALA 79 75 GLN 80 76 VAL 81 77 GLY 82 78 THR 83 79 GLU 84 80 HIS 85 81 LEU 86 82 ALA 87 83 ALA 88 84 ASP 89 85 LEU 90 86 LEU 91 87 VAL 92 88 ALA 93 89 LEU 94 90 ASP 95 91 ARG 96 92 ASN 97 93 HIS 98 94 ALA 99 95 ARG 100 96 LEU 101 97 LEU 102 98 ARG 103 99 GLN 104 100 LEU 105 101 GLY 106 102 VAL 107 103 GLU 108 104 ALA 109 105 ALA 110 106 ARG 111 107 VAL 112 108 ARG 113 109 MET 114 110 LEU 115 111 ARG 116 112 SER 117 113 PHE 118 114 ASP 119 115 PRO 120 116 ARG 121 117 SER 122 118 GLY 123 119 THR 124 120 HIS 125 121 ALA 126 122 LEU 127 123 ASP 128 124 VAL 129 125 GLU 130 126 ASP 131 127 PRO 132 128 TYR 133 129 TYR 134 130 GLY 135 131 ASP 136 132 HIS 137 133 SER 138 134 ASP 139 135 PHE 140 136 GLU 141 137 GLU 142 138 VAL 143 139 PHE 144 140 ALA 145 141 VAL 146 142 ILE 147 143 GLU 148 144 SER 149 145 ALA 150 146 LEU 151 147 PRO 152 148 GLY 153 149 LEU 154 150 HIS 155 151 ASP 156 152 TRP 157 153 VAL 158 154 ASP 159 155 GLU 160 156 ARG 161 157 LEU 162 158 ALA 163 159 ARG 164 160 ASN 165 161 GLY 166 162 PRO 167 163 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18533 mptpa 98.20 164 99.39 99.39 3.37e-114 BMRB 19361 MptpA 98.20 164 100.00 100.00 5.09e-115 BMRB 19388 MptpA 98.20 164 100.00 100.00 5.09e-115 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 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 PDB 2LUO "Nmr Solution Structure Of Apo-Mptpa" 98.20 164 99.39 99.39 3.37e-114 DBJ BAH26529 "phosphotyrosine protein phosphatase [Mycobacterium bovis BCG str. Tokyo 172]" 97.60 163 99.39 99.39 1.79e-113 DBJ BAL66249 "phosphotyrosine protein phosphatase [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 97.60 163 99.39 99.39 1.79e-113 DBJ BAQ06307 "phosphotyrosine protein phosphatase [Mycobacterium tuberculosis str. Kurono]" 86.23 144 99.31 99.31 4.69e-97 DBJ GAA45923 "phosphotyrosine protein phosphatase [Mycobacterium tuberculosis NCGM2209]" 86.23 144 99.31 99.31 4.69e-97 EMBL CAL72239 "Phosphotyrosine protein phosphatase ptpA [Mycobacterium bovis BCG str. Pasteur 1173P2]" 97.60 163 99.39 99.39 1.79e-113 EMBL CCC27315 "phosphotyrosine protein phosphatase PTPA (protein-tyrosine-phosphatase) [Mycobacterium africanum GM041182]" 97.60 163 99.39 99.39 1.79e-113 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 EMBL CCC64828 "Phosphotyrosine protein phosphatase ptpA [Mycobacterium bovis BCG str. Moreau RDJ]" 97.60 163 99.39 99.39 1.79e-113 EMBL CCE37704 "ptpA [Mycobacterium tuberculosis UT205]" 97.60 163 99.39 99.39 1.79e-113 GB AAK46577 "protein tyrosine phosphatase [Mycobacterium tuberculosis CDC1551]" 97.60 163 99.39 99.39 1.79e-113 GB ABQ74015 "protein tyrosine phosphatase [Mycobacterium tuberculosis H37Ra]" 97.60 163 99.39 99.39 1.79e-113 GB ABR06594 "phosphotyrosine protein phosphatase ptpA [Mycobacterium tuberculosis F11]" 97.60 163 99.39 99.39 1.79e-113 GB ACT24805 "phosphotyrosine protein phosphatase ptpA [Mycobacterium tuberculosis KZN 1435]" 97.60 163 99.39 99.39 1.79e-113 GB AEB03885 "phosphotyrosine protein phosphatase ptpA [Mycobacterium tuberculosis KZN 4207]" 97.60 163 99.39 99.39 1.79e-113 REF NP_216750 "protein-tyrosine-phosphatase [Mycobacterium tuberculosis H37Rv]" 97.60 163 99.39 99.39 1.79e-113 REF NP_855907 "phosphotyrosine protein phosphatase PtpA [Mycobacterium bovis AF2122/97]" 97.60 163 99.39 99.39 1.79e-113 REF WP_003411510 "MULTISPECIES: protein-tyrosine-phosphatase [Mycobacterium]" 97.60 163 99.39 99.39 1.79e-113 REF WP_003899227 "protein-tyrosine-phosphatase [Mycobacterium tuberculosis]" 97.60 163 98.77 98.77 1.08e-112 REF WP_015288274 "phosphotyrosine protein phosphatase PtpA [Mycobacterium canettii]" 97.60 163 98.77 98.77 1.90e-112 SP P65717 "RecName: Full=Probable low molecular weight protein-tyrosine-phosphatase; Short=PTPase" 97.60 163 99.39 99.39 1.79e-113 SP P9WIA0 "RecName: Full=Probable low molecular weight protein-tyrosine-phosphatase; Short=PTPase" 97.60 163 99.39 99.39 1.79e-113 SP P9WIA1 "RecName: Full=Probable low molecular weight protein-tyrosine-phosphatase; Short=PTPase" 97.60 163 99.39 99.39 1.79e-113 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MptpA 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $MptpA 'recombinant technology' . Escherichia coli BL21(DE3)pLysS pET16bTEV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MptpA 1.0 mM [U-15N] NaCl 150 mM 'natural abundance' HEPES 50 mM 'natural abundance' DTT 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.9 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_ModelFree _Saveframe_category software _Name ModelFree _Version . loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4.2 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model TXI-HCN _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model TXI-HCN _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model TXI-HCN _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model TXI-HCN _Field_strength 800 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model TXI-HCN _Field_strength 900 _Details . save_ save_spectrometer_6 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model TXI-HCN _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H,_1H-NOESY-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H, 1H-NOESY-15N TROSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_15N-{1H}_NOE_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-{1H} NOE' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.0 . pH pressure 1 . atm stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _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 ; loop_ _Software_label $SPARKY $CARA $TOPSPIN stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type S(+,-) _T1_value_units ms _Mol_system_component_name MptpA _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 4 GLY N 945.3 140 2 5 MET N 780.9 81.8 3 6 SER N 800.7 92.7 4 7 ASP N 791 80.9 5 9 LEU N 798.7 14.4 6 10 HIS N 834 14.4 7 11 VAL N 824.8 23.9 8 12 THR N 785.4 18.3 9 13 PHE N 841.3 32.6 10 14 VAL N 786.1 30 11 15 CYS N 830.8 29.7 12 18 ASN N 774.2 19.9 13 20 CYS N 786.5 104 14 24 MET N 872.2 21.8 15 25 ALA N 856.8 27.8 16 26 GLU N 848.2 35.7 17 27 LYS N 846.2 32.5 18 28 MET N 847.4 37.3 19 30 ALA N 853 26.9 20 31 GLN N 866.6 33.7 21 32 GLN N 807.4 29.3 22 34 ARG N 789.7 16 23 35 HIS N 781.2 32.4 24 36 ARG N 882.8 45.6 25 37 GLY N 840.4 51.2 26 38 LEU N 848.8 37 27 39 GLY N 798.9 38 28 40 ASP N 809.5 70.6 29 41 ALA N 862.9 33 30 42 VAL N 817.5 28.4 31 43 ARG N 842.6 19.9 32 44 VAL N 807.8 24.3 33 45 THR N 844.7 64.2 34 46 SER N 795.6 34.1 35 47 ALA N 790.8 33 36 48 GLY N 827.5 36.2 37 49 THR N 803.1 29.7 38 50 GLY N 789 35.4 39 51 ASN N 780.6 72.2 40 52 TRP N 708.8 37.2 41 53 HIS N 771.7 51.8 42 54 VAL N 832.2 40.6 43 55 GLY N 814 20.7 44 56 SER N 785.5 46 45 57 CYS N 886.6 65.6 46 59 ASP N 830.7 37.1 47 60 GLU N 744.2 49.4 48 61 ARG N 787.7 28.4 49 62 ALA N 841.6 36.2 50 64 GLY N 852.6 24.2 51 65 VAL N 767.2 13.5 52 66 LEU N 827.9 40.5 53 67 ARG N 796.3 23.8 54 69 HIS N 889.7 39.8 55 70 GLY N 842.1 23.5 56 71 TYR N 869.7 34.6 57 73 THR N 848.1 39.6 58 76 ARG N 863.5 27.3 59 77 ALA N 857.5 27.3 60 78 ALA N 836.6 44.3 61 79 GLN N 795.5 18.7 62 80 VAL N 821.2 16.8 63 81 GLY N 846.1 55.1 64 82 THR N 815.5 58.1 65 83 GLU N 780.1 68.9 66 84 HIS N 861.9 37 67 85 LEU N 785.9 24.5 68 86 ALA N 824.5 37.2 69 87 ALA N 868.2 21.2 70 89 LEU N 792.3 13.8 71 90 LEU N 782.6 34.4 72 91 VAL N 829.9 35.5 73 92 ALA N 784.6 33.6 74 93 LEU N 776.9 31.1 75 94 ASP N 899.4 106 76 95 ARG N 807.7 55.9 77 96 ASN N 759.7 23.1 78 98 ALA N 809 43.5 79 99 ARG N 873.9 35.5 80 100 LEU N 783.3 16.6 81 101 LEU N 832.1 21.6 82 102 ARG N 819 17.9 83 103 GLN N 799.7 10 84 104 LEU N 820.1 17.1 85 105 GLY N 835.4 27.6 86 106 VAL N 915.1 28.1 87 107 GLU N 852.8 27.6 88 108 ALA N 754.4 26.6 89 109 ALA N 795.2 51.5 90 110 ARG N 812.4 30.2 91 111 VAL N 816.3 19.7 92 112 ARG N 795.5 18.1 93 113 MET N 839.6 56.3 94 114 LEU N 800 59.5 95 115 ARG N 801.8 54 96 116 SER N 765.7 40.5 97 117 PHE N 819.2 40.2 98 120 ARG N 777.2 36.5 99 121 SER N 809.4 66.5 100 122 GLY N 703.1 82.2 101 125 ALA N 801.2 69.9 102 126 LEU N 751.1 48.7 103 127 ASP N 853.5 37.3 104 128 VAL N 875.3 54 105 129 GLU N 798.7 20 106 130 ASP N 790.1 36.6 107 132 TYR N 838.9 29.2 108 133 TYR N 802.3 34.5 109 134 GLY N 906.3 44.3 110 135 ASP N 805 39.5 111 137 SER N 839.8 75.4 112 138 ASP N 875.8 52.6 113 139 PHE N 838.9 63.9 114 140 GLU N 853.1 21 115 141 GLU N 809.7 22.2 116 142 VAL N 870.8 23.8 117 143 PHE N 884.1 34.4 118 144 ALA N 820.4 19 119 145 VAL N 868.3 44.9 120 146 ILE N 889.3 34.5 121 147 GLU N 856.2 22.4 122 148 SER N 890.8 36 123 149 ALA N 771.7 23.1 124 150 LEU N 894.5 39.2 125 152 GLY N 891.8 28.3 126 153 LEU N 869.4 21.5 127 154 HIS N 870.8 13.9 128 155 ASP N 865.5 18.5 129 158 ASP N 853.2 44 130 159 GLU N 860.7 22.3 131 160 ARG N 875.9 35.3 132 162 ALA N 790.7 18 133 163 ARG N 756.2 41.4 134 164 ASN N 683.8 96.5 135 165 GLY N 813.5 88.6 136 167 SER N 1125 31 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _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 ; loop_ _Software_label $SPARKY $CARA $TOPSPIN stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units ms _Mol_system_component_name MptpA _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 4 GLY N 503.6 43.3 . . 2 5 MET N 231.9 10.2 . . 3 6 SER N 277 17.7 . . 4 7 ASP N 114.7 3.52 . . 5 9 LEU N 69.3 1.09 . . 6 10 HIS N 81.7 2.4 . . 7 11 VAL N 74.6 2.87 . . 8 12 THR N 86.4 2.31 . . 9 13 PHE N 75.2 1.72 . . 10 14 VAL N 81.2 1.86 . . 11 18 ASN N 69.5 3.42 . . 12 24 MET N 72.4 2.78 . . 13 25 ALA N 69.8 3.33 . . 14 26 GLU N 65.2 2.03 . . 15 27 LYS N 72.9 3.39 . . 16 28 MET N 70.9 1.64 . . 17 30 ALA N 70.9 1.69 . . 18 31 GLN N 68.9 1.96 . . 19 32 GLN N 73.4 1.64 . . 20 34 ARG N 70.5 1.28 . . 21 35 HIS N 70.6 1.28 . . 22 36 ARG N 79.3 1.88 . . 23 37 GLY N 65 1.64 . . 24 38 LEU N 71.8 1.55 . . 25 39 GLY N 92 1.87 . . 26 40 ASP N 81.8 1.84 . . 27 41 ALA N 93.4 1.94 . . 28 42 VAL N 75.6 1.39 . . 29 43 ARG N 83.1 3.97 . . 30 44 VAL N 70.5 2.54 . . 31 45 THR N 76.5 3.19 . . 32 46 SER N 66.4 1.75 . . 33 47 ALA N 78.3 1.78 . . 34 48 GLY N 66.8 3.02 . . 35 49 THR N 70.6 2.72 . . 36 50 GLY N 78.4 1.71 . . 37 51 ASN N 72.9 2.64 . . 38 52 TRP N 76.8 4.49 . . 39 53 HIS N 66.3 2.43 . . 40 54 VAL N 82 1.73 . . 41 55 GLY N 73.8 1.93 . . 42 56 SER N 75.3 0.98 . . 43 57 CYS N 81 1.88 . . 44 59 ASP N 77 1.92 . . 45 60 GLU N 83.9 1.19 . . 46 61 ARG N 76.3 2.42 . . 47 62 ALA N 83.4 2.93 . . 48 63 ALA N 79.6 1.49 . . 49 64 GLY N 61 1.72 . . 50 65 VAL N 64.7 1.48 . . 51 66 LEU N 83.9 1.5 . . 52 67 ARG N 77.5 1.3 . . 53 69 HIS N 83.2 2.09 . . 54 70 GLY N 56.4 1.54 . . 55 71 TYR N 75.5 1.87 . . 56 73 THR N 93.1 2.2 . . 57 76 ARG N 67.4 0.98 . . 58 77 ALA N 75.8 1.45 . . 59 78 ALA N 71.1 1 . . 60 79 GLN N 56.6 3.96 . . 61 80 VAL N 63.9 1.72 . . 62 81 GLY N 88.3 3.12 . . 63 82 THR N 74.2 1.17 . . 64 83 GLU N 70.6 1.3 . . 65 84 HIS N 81.7 1.5 . . 66 85 LEU N 72.6 1.5 . . 67 86 ALA N 75.7 1.24 . . 68 87 ALA N 70.6 1.15 . . 69 89 LEU N 77 1.46 . . 70 90 LEU N 66.6 3.44 . . 71 91 VAL N 82.5 2.77 . . 72 92 ALA N 83.3 2.51 . . 73 93 LEU N 80.6 4.94 . . 74 95 ARG N 68.6 3.09 . . 75 96 ASN N 70.7 2.33 . . 76 98 ALA N 80.8 6.18 . . 77 99 ARG N 73.4 2.32 . . 78 100 LEU N 74.6 1.91 . . 79 101 LEU N 78.6 3.01 . . 80 102 ARG N 73.2 1.04 . . 81 103 GLN N 77.1 0.79 . . 82 104 LEU N 84.2 1.94 . . 83 105 GLY N 90.6 2.14 . . 84 106 VAL N 72.4 1.01 . . 85 107 GLU N 84.4 1.76 . . 86 108 ALA N 71.5 2.22 . . 87 109 ALA N 72.8 2.58 . . 88 110 ARG N 77.2 1.65 . . 89 111 VAL N 80 1.25 . . 90 112 ARG N 66.7 1.68 . . 91 113 MET N 84.3 3.27 . . 92 114 LEU N 70.7 1.23 . . 93 115 ARG N 76.9 2.33 . . 94 116 SER N 72.2 2.3 . . 95 117 PHE N 65.4 2.24 . . 96 120 ARG N 75.1 2.39 . . 97 122 GLY N 114.6 5.92 . . 98 126 LEU N 84.2 1.59 . . 99 127 ASP N 82.7 1.22 . . 100 128 VAL N 96.6 3.04 . . 101 129 GLU N 81.8 2.46 . . 102 130 ASP N 69.6 3.72 . . 103 132 TYR N 79.9 3.01 . . 104 133 TYR N 71.8 1.16 . . 105 134 GLY N 75.6 2.33 . . 106 135 ASP N 78.6 3.35 . . 107 137 SER N 69 1.32 . . 108 138 ASP N 63.7 1.9 . . 109 139 PHE N 68.6 2.38 . . 110 140 GLU N 71.1 1.58 . . 111 141 GLU N 76.8 1.11 . . 112 142 VAL N 73.6 1.25 . . 113 143 PHE N 60.5 1.79 . . 114 144 ALA N 68.7 1.85 . . 115 145 VAL N 69.6 3.07 . . 116 146 ILE N 72.9 1.38 . . 117 147 GLU N 71 3.55 . . 118 148 SER N 74 1.15 . . 119 149 ALA N 53.5 1.74 . . 120 150 LEU N 73.3 1.19 . . 121 152 GLY N 71.2 3.46 . . 122 153 LEU N 68.5 2.1 . . 123 154 HIS N 72 1.33 . . 124 155 ASP N 68.3 1.17 . . 125 157 VAL N 83.8 2.44 . . 126 158 ASP N 66.9 2.07 . . 127 159 GLU N 68.9 1.51 . . 128 160 ARG N 75.3 1.51 . . 129 162 ALA N 85.7 2.82 . . 130 163 ARG N 102.4 1.52 . . 131 164 ASN N 172.8 3.49 . . 132 165 GLY N 332.9 12.3 . . 133 167 SER N 525.3 18.1 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details '(1H)-15H hetNOEs obtained from the ratio of peak intensities (I NOE/I noNOE) with and witout the saturation of amide protons' loop_ _Software_label $SPARKY $TOPSPIN $CARA stop_ loop_ _Experiment_label '15N-{1H} NOE' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name MptpA _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak intensity' _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 GLY -0.7982 0.0005 5 MET -0.3627 0.0055 6 SER -0.2568 0.0137 7 ASP 0.0868 0.0198 9 LEU 0.6192 0.017 10 HIS 0.7939 0.0226 11 VAL 0.7943 0.0256 12 THR 0.8196 0.0134 13 PHE 0.8161 0.0269 14 VAL 0.8094 0.0199 15 CYS 0.8213 0.0185 18 ASN 0.8226 0.0309 20 CYS 0.8759 0.0472 24 MET 0.7702 0.0173 25 ALA 0.8071 0.0195 26 GLU 0.834 0.0172 27 LYS 0.8122 0.021 28 MET 0.7908 0.0189 30 ALA 0.8166 0.0141 31 GLN 0.8214 0.0135 32 GLN 0.8419 0.0184 34 ARG 0.7881 0.0108 35 HIS 0.8395 0.0126 36 ARG 0.7769 0.0154 37 GLY 0.7784 0.0152 38 LEU 0.8004 0.0145 39 GLY 0.758 0.0163 41 ALA 0.756 0.0145 42 VAL 0.7837 0.0131 43 ARG 0.8266 0.0244 44 VAL 0.7745 0.017 45 THR 0.8444 0.0201 46 SER 0.86 0.0181 47 ALA 0.7869 0.0138 48 GLY 0.7569 0.0248 49 THR 0.8114 0.0217 50 GLY 0.769 0.019 51 ASN 0.7559 0.0221 52 TRP 0.8079 0.0218 53 HIS 0.8002 0.0221 54 VAL 0.6988 0.0113 55 GLY 0.7778 0.0214 56 SER 0.8303 0.0147 57 CYS 0.7971 0.013 59 ASP 0.8691 0.0262 60 GLU 0.8166 0.0197 61 ARG 0.8018 0.0203 62 ALA 0.8253 0.0169 64 GLY 0.8269 0.016 65 VAL 0.7834 0.0128 66 LEU 0.7658 0.0171 67 ARG 0.7854 0.0144 69 HIS 0.7836 0.0143 70 GLY 0.7978 0.0151 71 TYR 0.8282 0.0141 73 THR 0.7956 0.017 75 HIS 0.7964 0.0131 76 ARG 0.7892 0.0132 77 ALA 0.825 0.0178 78 ALA 0.8196 0.0189 79 GLN 0.8027 0.0192 81 GLY 0.7675 0.0259 82 THR 0.7976 0.0195 83 GLU 0.7886 0.0145 84 HIS 0.7778 0.0124 85 LEU 0.8126 0.0197 86 ALA 0.7711 0.0113 87 ALA 0.8182 0.0112 89 LEU 0.7837 0.0126 90 LEU 0.8333 0.0224 91 VAL 0.8171 0.02 92 ALA 0.804 0.0203 93 LEU 0.7974 0.029 94 ASP 0.8444 0.0474 95 ARG 0.7804 0.0219 98 ALA 0.811 0.0151 99 ARG 0.7844 0.0139 100 LEU 0.8108 0.011 101 LEU 0.7677 0.0173 102 ARG 0.8064 0.0143 103 GLN 0.7883 0.0114 104 LEU 0.8037 0.0135 105 GLY 0.7979 0.0145 106 VAL 0.8437 0.0156 107 GLU 0.7723 0.0156 108 ALA 0.779 0.0131 110 ARG 0.7683 0.0136 111 VAL 0.7797 0.0111 112 ARG 0.8076 0.0158 113 MET 0.7678 0.0199 114 LEU 0.7988 0.0229 115 ARG 0.8368 0.0301 116 SER 0.8448 0.0184 117 PHE 0.8277 0.0175 120 ARG 0.6816 0.0159 121 SER 0.6598 0.0197 122 GLY 0.5947 0.0202 124 HIS 0.5808 0.0437 125 ALA 0.5166 0.0334 126 LEU 0.6017 0.0135 127 ASP 0.7085 0.0142 128 VAL 0.495 0.0185 129 GLU 0.8059 0.02 130 ASP 0.8005 0.0284 132 TYR 0.7398 0.0166 133 TYR 0.8269 0.0162 134 GLY 0.7602 0.0128 135 ASP 0.7634 0.0157 137 SER 0.7727 0.0143 138 ASP 0.7817 0.0135 139 PHE 0.8137 0.0188 141 GLU 0.8026 0.0126 142 VAL 0.7793 0.0147 143 PHE 0.8335 0.0172 144 ALA 0.8655 0.0113 145 VAL 0.8018 0.0155 147 GLU 0.802 0.0132 148 SER 0.783 0.0126 149 ALA 0.8341 0.0154 150 LEU 0.7581 0.0173 152 GLY 0.7732 0.0169 153 LEU 0.82 0.0175 154 HIS 0.8354 0.0168 155 ASP 0.8211 0.0127 157 VAL 0.7794 0.0139 159 GLU 0.7951 0.0142 160 ARG 0.8165 0.0154 162 ALA 0.6982 0.0127 163 ARG 0.5097 0.011 164 ASN 0.3012 0.0145 165 GLY -0.2631 0.0051 167 SER -1.0553 0.0019 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Software_label $ModelFree stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name MptpA _Tau_e_value_units . _Tau_s_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 5 MET N . 0.2821 0.0196 . . . . . . . . . . . . 6 SER N . 0.238 0.0115 . . . . . . . . . . . . 7 ASP N . 0.6141 0.1067 . . . . . . . . . . . . 9 LEU N . 0.7762 0.0059 . . . . . . . . . . . . 10 HIS N . 0.7836 0.0011 . . . . . . . . . . . . 11 VAL N . 0.8132 0.0019 . . . . . . . . . . . . 13 PHE N . 0.8208 0.0018 . . . . . . . . . . . . 14 VAL N . 0.7886 0.0019 . . . . . . . . . . . . 18 ASN N . 0.8612 0.0055 . . . . . . . . . . . . 24 MET N . 0.7947 0.0122 . . . . . . . . . . . . 25 ALA N . 0.7932 0.0337 . . . . . . . . . . . . 26 GLU N . 0.8726 0.0008 . . . . . . . . . . . . 27 LYS N . 0.8224 0.0005 . . . . . . . . . . . . 28 MET N . 0.8508 0.0029 . . . . . . . . . . . . 30 ALA N . 0.8255 0.0011 . . . . . . . . . . . . 31 GLN N . 0.8362 0.0014 . . . . . . . . . . . . 32 GLN N . 0.8225 0.0028 . . . . . . . . . . . . 34 ARG N . 0.923 0.1067 . . . . . . . . . . . . 35 HIS N . 0.8432 0.0037 . . . . . . . . . . . . 36 ARG N . 0.7867 0.0031 . . . . . . . . . . . . 37 GLY N . 0.8868 0.0034 . . . . . . . . . . . . 38 LEU N . 0.8237 0.0033 . . . . . . . . . . . . 39 GLY N . 0.9093 0.0058 . . . . . . . . . . . . 41 ALA N . 0.9015 0.1765 . . . . . . . . . . . . 42 VAL N . 0.8305 0.0023 . . . . . . . . . . . . 43 ARG N . 0.7755 0.0019 . . . . . . . . . . . . 44 VAL N . 0.8431 0.001 . . . . . . . . . . . . 45 THR N . 0.8102 0.0016 . . . . . . . . . . . . 46 SER N . 0.8238 0.003 . . . . . . . . . . . . 47 ALA N . 0.8113 0.0019 . . . . . . . . . . . . 48 GLY N . 0.7919 0.0034 . . . . . . . . . . . . 49 THR N . 0.8491 0.0009 . . . . . . . . . . . . 50 GLY N . 0.8208 0.0022 . . . . . . . . . . . . 51 ASN N . 0.8272 0.0045 . . . . . . . . . . . . 52 TRP N . 0.8722 0.0004 . . . . . . . . . . . . 53 HIS N . 0.9195 0.0028 . . . . . . . . . . . . 54 VAL N . 0.7547 0.0044 . . . . . . . . . . . . 55 GLY N . 0.8303 0.0002 . . . . . . . . . . . . 56 SER N . 0.8368 0.0039 . . . . . . . . . . . . 57 CYS N . 0.7182 0.0025 . . . . . . . . . . . . 59 ASP N . 0.8054 0.0013 . . . . . . . . . . . . 61 ARG N . 0.8314 0.0005 . . . . . . . . . . . . 62 ALA N . 0.7675 0.0009 . . . . . . . . . . . . 64 GLY N . 0.7993 0.0082 . . . . . . . . . . . . 65 VAL N . 0.8568 0.0084 . . . . . . . . . . . . 66 LEU N . 0.7535 0.0045 . . . . . . . . . . . . 67 ARG N . 0.8048 0.0021 . . . . . . . . . . . . 69 HIS N . 0.76 0.0015 . . . . . . . . . . . . 70 GLY N . 0.8384 0.0044 . . . . . . . . . . . . 71 TYR N . 0.7826 0.0021 . . . . . . . . . . . . 73 THR N . 0.9001 0.0071 . . . . . . . . . . . . 76 ARG N . 0.8155 0.0378 . . . . . . . . . . . . 77 ALA N . 0.7949 0.0014 . . . . . . . . . . . . 78 ALA N . 0.7998 0.0828 . . . . . . . . . . . . 79 GLN N . 0.8367 0.0175 . . . . . . . . . . . . 80 VAL N . 0.8813 0.0025 . . . . . . . . . . . . 81 GLY N . 0.7262 0.0037 . . . . . . . . . . . . 82 THR N . 0.8453 0.0025 . . . . . . . . . . . . 83 GLU N . 0.8732 0.0058 . . . . . . . . . . . . 84 HIS N . 0.7601 0.0033 . . . . . . . . . . . . 85 LEU N . 0.8573 0.0014 . . . . . . . . . . . . 86 ALA N . 0.8159 0.0018 . . . . . . . . . . . . 87 ALA N . 0.8226 0.0016 . . . . . . . . . . . . 89 LEU N . 0.8237 0.0002 . . . . . . . . . . . . 90 LEU N . 0.879 0.0009 . . . . . . . . . . . . 91 VAL N . 0.7711 0.0546 . . . . . . . . . . . . 93 LEU N . 0.8231 0.0011 . . . . . . . . . . . . 98 ALA N . 0.806 0.001 . . . . . . . . . . . . 99 ARG N . 0.807 0.0007 . . . . . . . . . . . . 100 LEU N . 0.8419 0.0006 . . . . . . . . . . . . 101 LEU N . 0.795 0.001 . . . . . . . . . . . . 102 ARG N . 0.8344 0.0204 . . . . . . . . . . . . 103 GLN N . 0.9586 0.0048 . . . . . . . . . . . . 104 LEU N . 0.7757 0.0002 . . . . . . . . . . . . 105 GLY N . 0.9033 0.0091 . . . . . . . . . . . . 106 VAL N . 0.7969 0.0055 . . . . . . . . . . . . 107 GLU N . 0.7584 0.0015 . . . . . . . . . . . . 108 ALA N . 0.8773 0.0006 . . . . . . . . . . . . 110 ARG N . 0.8169 0.0026 . . . . . . . . . . . . 111 VAL N . 0.7958 0.0017 . . . . . . . . . . . . 112 ARG N . 0.8294 0.0024 . . . . . . . . . . . . 113 MET N . 0.7498 0.0016 . . . . . . . . . . . . 114 LEU N . 0.8626 0.0043 . . . . . . . . . . . . 115 ARG N . 0.8086 0.0049 . . . . . . . . . . . . 116 SER N . 0.8729 0.0016 . . . . . . . . . . . . 117 PHE N . 0.8916 0.0011 . . . . . . . . . . . . 120 ARG N . 0.831 0.0017 . . . . . . . . . . . . 122 GLY N . 0.6562 0.0456 . . . . . . . . . . . . 126 LEU N . 0.8158 0.1071 . . . . . . . . . . . . 127 ASP N . 0.7616 0.0129 . . . . . . . . . . . . 128 VAL N . 0.6619 0.0044 . . . . . . . . . . . . 130 ASP N . 0.8619 0.0064 . . . . . . . . . . . . 132 TYR N . 0.7784 0.0007 . . . . . . . . . . . . 133 TYR N . 0.8379 0.0236 . . . . . . . . . . . . 134 GLY N . 0.7402 0.0498 . . . . . . . . . . . . 135 ASP N . 0.8016 0.0016 . . . . . . . . . . . . 137 SER N . 0.8355 0.0037 . . . . . . . . . . . . 138 ASP N . 0.829 0.0859 . . . . . . . . . . . . 139 PHE N . 0.8743 0.0058 . . . . . . . . . . . . 141 GLU N . 0.9083 0.0098 . . . . . . . . . . . . 142 VAL N . 0.8064 0.0014 . . . . . . . . . . . . 143 PHE N . 0.7976 0.0042 . . . . . . . . . . . . 145 VAL N . 0.8286 0.0003 . . . . . . . . . . . . 147 GLU N . 0.8272 0.0016 . . . . . . . . . . . . 148 SER N . 0.7928 0.0024 . . . . . . . . . . . . 149 ALA N . 0.8877 0.0037 . . . . . . . . . . . . 150 LEU N . 0.7665 0.0523 . . . . . . . . . . . . 152 GLY N . 0.7925 0.002 . . . . . . . . . . . . 153 LEU N . 0.7747 0.0032 . . . . . . . . . . . . 154 HIS N . 0.7922 0.0174 . . . . . . . . . . . . 155 ASP N . 0.8391 0.0143 . . . . . . . . . . . . 158 ASP N . 0.8629 0.0424 . . . . . . . . . . . . 159 GLU N . 0.8371 0.0007 . . . . . . . . . . . . 160 ARG N . 0.796 0.0025 . . . . . . . . . . . . 162 ALA N . 0.8616 0.007 . . . . . . . . . . . . 163 ARG N . 0.701 0.0077 . . . . . . . . . . . . 164 ASN N . 0.408 0.0065 . . . . . . . . . . . . 165 GLY N . 0.1832 0.0037 . . . . . . . . . . . . 167 SER N . 0.1195 0.0084 . . . . . . . . . . . . stop_ save_