data_19361 ####################### # 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 19361 _BMRB_flat_file_name bmr19361.str _Entry_type original _Submission_date 2013-07-11 _Accession_date 2013-07-11 _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 Harold . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 136 "T2 relaxation values" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-12 original author . stop_ _Original_release_date 2013-08-12 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 'R. A.' . 7 Schwalbe Harold . . 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 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 reported' loop_ _Biological_function 'Dephosphorylation of host macrophage protein VPS33B to block phagosome-lysosome fusion and trafficking' 'Essential for infection of host macrophages' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 164 _Mol_residue_sequence ; GMSDPLHVTFVCTGNICRSP MAEKMFAQQLRHRGLGDAVR VTSAGTGNWHVGSCADERAA GVLRLHGYPTDHRAAQVGTE HLAADLLVALDRNHARLLRQ LGVEAARVRMLRSFDPRSGT HALDVEDPYYGDHSDFEEVF AVIESALPGLHDWVDERLAR NGPS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 GLY 2 1 MET 3 2 SER 4 3 ASP 5 4 PRO 6 5 LEU 7 6 HIS 8 7 VAL 9 8 THR 10 9 PHE 11 10 VAL 12 11 CYS 13 12 THR 14 13 GLY 15 14 ASN 16 15 ILE 17 16 CYS 18 17 ARG 19 18 SER 20 19 PRO 21 20 MET 22 21 ALA 23 22 GLU 24 23 LYS 25 24 MET 26 25 PHE 27 26 ALA 28 27 GLN 29 28 GLN 30 29 LEU 31 30 ARG 32 31 HIS 33 32 ARG 34 33 GLY 35 34 LEU 36 35 GLY 37 36 ASP 38 37 ALA 39 38 VAL 40 39 ARG 41 40 VAL 42 41 THR 43 42 SER 44 43 ALA 45 44 GLY 46 45 THR 47 46 GLY 48 47 ASN 49 48 TRP 50 49 HIS 51 50 VAL 52 51 GLY 53 52 SER 54 53 CYS 55 54 ALA 56 55 ASP 57 56 GLU 58 57 ARG 59 58 ALA 60 59 ALA 61 60 GLY 62 61 VAL 63 62 LEU 64 63 ARG 65 64 LEU 66 65 HIS 67 66 GLY 68 67 TYR 69 68 PRO 70 69 THR 71 70 ASP 72 71 HIS 73 72 ARG 74 73 ALA 75 74 ALA 76 75 GLN 77 76 VAL 78 77 GLY 79 78 THR 80 79 GLU 81 80 HIS 82 81 LEU 83 82 ALA 84 83 ALA 85 84 ASP 86 85 LEU 87 86 LEU 88 87 VAL 89 88 ALA 90 89 LEU 91 90 ASP 92 91 ARG 93 92 ASN 94 93 HIS 95 94 ALA 96 95 ARG 97 96 LEU 98 97 LEU 99 98 ARG 100 99 GLN 101 100 LEU 102 101 GLY 103 102 VAL 104 103 GLU 105 104 ALA 106 105 ALA 107 106 ARG 108 107 VAL 109 108 ARG 110 109 MET 111 110 LEU 112 111 ARG 113 112 SER 114 113 PHE 115 114 ASP 116 115 PRO 117 116 ARG 118 117 SER 119 118 GLY 120 119 THR 121 120 HIS 122 121 ALA 123 122 LEU 124 123 ASP 125 124 VAL 126 125 GLU 127 126 ASP 128 127 PRO 129 128 TYR 130 129 TYR 131 130 GLY 132 131 ASP 133 132 HIS 134 133 SER 135 134 ASP 136 135 PHE 137 136 GLU 138 137 GLU 139 138 VAL 140 139 PHE 141 140 ALA 142 141 VAL 143 142 ILE 144 143 GLU 145 144 SER 146 145 ALA 147 146 LEU 148 147 PRO 149 148 GLY 150 149 LEU 151 150 HIS 152 151 ASP 153 152 TRP 154 153 VAL 155 154 ASP 156 155 GLU 157 156 ARG 158 157 LEU 159 158 ALA 160 159 ARG 161 160 ASN 162 161 GLY 163 162 PRO 164 163 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 100.00 164 99.39 99.39 3.97e-114 BMRB 19388 MptpA 100.00 164 100.00 100.00 6.13e-115 BMRB 26513 MptpA 100.00 167 100.00 100.00 5.00e-115 PDB 1U2P "Crystal Structure Of Mycobacterium Tuberculosis Low Molecular Protein Tyrosine Phosphatase (Mptpa) At 1.9a Resolution" 99.39 163 99.39 99.39 2.23e-113 PDB 1U2Q "Crystal Structure Of Mycobacterium Tuberculosis Low Molecular Weight Protein Tyrosine Phosphatase (Mptpa) At 2.5a Resolution Wi" 99.39 163 99.39 99.39 2.23e-113 PDB 2LUO "Nmr Solution Structure Of Apo-Mptpa" 100.00 164 99.39 99.39 3.97e-114 DBJ BAH26529 "phosphotyrosine protein phosphatase [Mycobacterium bovis BCG str. Tokyo 172]" 99.39 163 99.39 99.39 2.23e-113 DBJ BAL66249 "phosphotyrosine protein phosphatase [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 99.39 163 99.39 99.39 2.23e-113 DBJ BAQ06307 "phosphotyrosine protein phosphatase [Mycobacterium tuberculosis str. Kurono]" 87.80 144 99.31 99.31 5.91e-97 DBJ GAA45923 "phosphotyrosine protein phosphatase [Mycobacterium tuberculosis NCGM2209]" 87.80 144 99.31 99.31 5.91e-97 EMBL CAL72239 "Phosphotyrosine protein phosphatase ptpA [Mycobacterium bovis BCG str. Pasteur 1173P2]" 99.39 163 99.39 99.39 2.23e-113 EMBL CCC27315 "phosphotyrosine protein phosphatase PTPA (protein-tyrosine-phosphatase) [Mycobacterium africanum GM041182]" 99.39 163 99.39 99.39 2.23e-113 EMBL CCC44588 "phosphotyrosine protein phosphatase PTPA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) [Mycobacterium canettii CIPT" 99.39 163 99.39 99.39 2.23e-113 EMBL CCC64828 "Phosphotyrosine protein phosphatase ptpA [Mycobacterium bovis BCG str. Moreau RDJ]" 99.39 163 99.39 99.39 2.23e-113 EMBL CCE37704 "ptpA [Mycobacterium tuberculosis UT205]" 99.39 163 99.39 99.39 2.23e-113 GB AAK46577 "protein tyrosine phosphatase [Mycobacterium tuberculosis CDC1551]" 99.39 163 99.39 99.39 2.23e-113 GB ABQ74015 "protein tyrosine phosphatase [Mycobacterium tuberculosis H37Ra]" 99.39 163 99.39 99.39 2.23e-113 GB ABR06594 "phosphotyrosine protein phosphatase ptpA [Mycobacterium tuberculosis F11]" 99.39 163 99.39 99.39 2.23e-113 GB ACT24805 "phosphotyrosine protein phosphatase ptpA [Mycobacterium tuberculosis KZN 1435]" 99.39 163 99.39 99.39 2.23e-113 GB AEB03885 "phosphotyrosine protein phosphatase ptpA [Mycobacterium tuberculosis KZN 4207]" 99.39 163 99.39 99.39 2.23e-113 REF NP_216750 "protein-tyrosine-phosphatase [Mycobacterium tuberculosis H37Rv]" 99.39 163 99.39 99.39 2.23e-113 REF NP_855907 "phosphotyrosine protein phosphatase PtpA [Mycobacterium bovis AF2122/97]" 99.39 163 99.39 99.39 2.23e-113 REF WP_003411510 "MULTISPECIES: protein-tyrosine-phosphatase [Mycobacterium]" 99.39 163 99.39 99.39 2.23e-113 REF WP_003899227 "protein-tyrosine-phosphatase [Mycobacterium tuberculosis]" 99.39 163 98.77 98.77 1.17e-112 REF WP_015288274 "phosphotyrosine protein phosphatase PtpA [Mycobacterium canettii]" 99.39 163 98.77 98.77 2.24e-112 SP P65717 "RecName: Full=Probable low molecular weight protein-tyrosine-phosphatase; Short=PTPase" 99.39 163 99.39 99.39 2.23e-113 SP P9WIA0 "RecName: Full=Probable low molecular weight protein-tyrosine-phosphatase; Short=PTPase" 99.39 163 99.39 99.39 2.23e-113 SP P9WIA1 "RecName: Full=Probable low molecular weight protein-tyrosine-phosphatase; Short=PTPase" 99.39 163 99.39 99.39 2.23e-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-100% 15N]' 'sodium chloride' 150 mM 'natural abundance' HEPES 50 mM 'natural abundance' DTT 10 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.9 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'TXI-HCN cryogenic probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'TXI-HCN cryogenic probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'TXI-HCN cryogenic probe' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'TXI-HCN cryogenic probe' save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'TXI-HCN cryogenic probe' save_ save_spectrometer_6 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details 'TXI-HCN cryogenic probe' 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,1H-NOESY-13C-HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,1H-NOESY-13C-HSQC aliphatic' _Sample_label $sample_1 save_ save_13C,1H-TROSY_based_3D_13C_separated_1H,1H-NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,1H-TROSY based 3D 13C separated 1H,1H-NOESY aromatic' _Sample_label $sample_1 save_ save_T1_measurement_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 measurement' _Sample_label $sample_1 save_ save_T2_measurement_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 measurement' _Sample_label $sample_1 save_ save_T1_measurement_sample_1_sample_conditions_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details 'Delays (ms): 10, 100, 400, 600, 800, 1000, 1200, 1500' save_ save_T2_measurement_sample_1_sample_conditions_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details 'Delays (ms): 35.2, 70.4, 105.6, 140.8, 176.0, 211.2, 246.4, 281.6' save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type 'not reported' _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 1 GLY N 945.3 140.0 2 2 MET N 780.9 81.8 3 3 SER N 800.7 92.7 4 4 ASP N 791.0 80.9 5 6 LEU N 798.7 14.4 6 7 HIS N 834.0 14.4 7 8 VAL N 824.8 23.9 8 9 THR N 785.4 18.3 9 10 PHE N 841.3 32.6 10 11 VAL N 786.1 30.0 11 12 CYS N 830.8 29.7 12 15 ASN N 774.2 19.9 13 17 CYS N 786.5 104.0 14 21 MET N 872.2 21.8 15 22 ALA N 856.8 27.8 16 23 GLU N 848.2 35.7 17 24 LYS N 846.2 32.5 18 25 MET N 847.4 37.3 19 27 ALA N 853.0 26.9 20 28 GLN N 866.6 33.7 21 29 GLN N 807.4 29.3 22 31 ARG N 789.7 16.0 23 32 HIS N 781.2 32.4 24 33 ARG N 882.8 45.6 25 34 GLY N 840.4 51.2 26 35 LEU N 848.8 37.0 27 36 GLY N 798.9 38.0 28 37 ASP N 809.5 70.6 29 38 ALA N 862.9 33.0 30 39 VAL N 817.5 28.4 31 40 ARG N 842.6 19.9 32 41 VAL N 807.8 24.3 33 42 THR N 844.7 64.2 34 43 SER N 795.6 34.1 35 44 ALA N 790.8 33.0 36 45 GLY N 827.5 36.2 37 46 THR N 803.1 29.7 38 47 GLY N 789.0 35.4 39 48 ASN N 780.6 72.2 40 49 TRP N 708.8 37.2 41 50 HIS N 771.7 51.8 42 51 VAL N 832.2 40.6 43 52 GLY N 814.0 20.7 44 53 SER N 785.5 46.0 45 54 CYS N 886.6 65.6 46 56 ASP N 830.7 37.1 47 57 GLU N 744.2 49.4 48 58 ARG N 787.7 28.4 49 59 ALA N 841.6 36.2 50 61 GLY N 852.6 24.2 51 62 VAL N 767.2 13.5 52 63 LEU N 827.9 40.5 53 64 ARG N 796.3 23.8 54 66 HIS N 889.7 39.8 55 67 GLY N 842.1 23.5 56 68 TYR N 869.7 34.6 57 70 THR N 848.1 39.6 58 73 ARG N 863.5 27.3 59 74 ALA N 857.5 27.3 60 75 ALA N 836.6 44.3 61 76 GLN N 795.5 18.7 62 77 VAL N 821.2 16.8 63 78 GLY N 846.1 55.1 64 79 THR N 815.5 58.1 65 80 GLU N 780.1 68.9 66 81 HIS N 861.9 37.0 67 82 LEU N 785.9 24.5 68 83 ALA N 824.5 37.2 69 84 ALA N 868.2 21.2 70 86 LEU N 792.3 13.8 71 87 LEU N 782.6 34.4 72 88 VAL N 829.9 35.5 73 89 ALA N 784.6 33.6 74 90 LEU N 776.9 31.1 75 91 ASP N 899.4 106.0 76 92 ARG N 807.7 55.9 77 93 ASN N 759.7 23.1 78 95 ALA N 809.0 43.5 79 96 ARG N 873.9 35.5 80 97 LEU N 783.3 16.6 81 98 LEU N 832.1 21.6 82 99 ARG N 819.0 17.9 83 100 GLN N 799.7 10.0 84 101 LEU N 820.1 17.1 85 102 GLY N 835.4 27.6 86 103 VAL N 915.1 28.1 87 104 GLU N 852.8 27.6 88 105 ALA N 754.4 26.6 89 106 ALA N 795.2 51.5 90 107 ARG N 812.4 30.2 91 108 VAL N 816.3 19.7 92 109 ARG N 795.5 18.1 93 110 MET N 839.6 56.3 94 111 LEU N 800.0 59.5 95 112 ARG N 801.8 54.0 96 113 SER N 965.7 40.5 97 114 PHE N 819.2 40.2 98 117 ARG N 777.2 36.5 99 118 SER N 809.4 66.5 100 119 GLY N 703.1 82.2 101 122 ALA N 801.2 69.9 102 123 LEU N 751.1 48.7 103 124 ASP N 853.5 37.3 104 125 VAL N 875.3 54.0 105 126 GLU N 798.7 20.0 106 127 ASP N 790.1 36.6 107 129 TYR N 838.9 29.2 108 130 TYR N 802.3 34.5 109 131 GLY N 906.3 44.3 110 132 ASP N 805.0 39.5 111 134 SER N 839.8 75.4 112 135 ASP N 875.8 52.6 113 136 PHE N 838.9 63.9 114 137 GLU N 853.1 21.0 115 138 GLU N 809.7 22.2 116 139 VAL N 870.8 23.8 117 140 PHE N 884.1 34.4 118 141 ALA N 820.4 19.0 119 142 VAL N 868.3 44.9 120 143 ILE N 889.3 34.5 121 144 GLU N 856.2 22.4 122 145 SER N 890.8 36.0 123 146 ALA N 771.7 23.1 124 147 LEU N 894.5 39.2 125 149 GLY N 891.8 28.3 126 150 LEU N 869.4 21.5 127 151 HIS N 870.8 13.9 128 152 ASP N 865.5 18.5 129 155 ASP N 853.2 44.0 130 156 GLU N 860.7 22.3 131 157 ARG N 875.9 35.3 132 159 ALA N 790.7 18.0 133 160 ARG N 756.2 41.4 134 161 ASN N 683.8 96.5 135 162 GLY N 813.5 88.6 136 164 SER N 1125.0 31.0 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type 'not reported' _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 1 GLY N 503.6 43.30 . . 2 2 MET N 231.9 10.20 . . 3 3 SER N 277.0 17.70 . . 4 4 ASP N 114.7 3.52 . . 5 6 LEU N 69.3 1.09 . . 6 7 HIS N 81.7 2.40 . . 7 8 VAL N 74.6 2.87 . . 8 9 THR N 86.4 2.31 . . 9 10 PHE N 75.2 1.72 . . 10 11 VAL N 81.2 1.86 . . 11 15 ASN N 69.5 3.42 . . 12 21 MET N 72.4 2.78 . . 13 22 ALA N 69.8 3.33 . . 14 23 GLU N 65.2 2.03 . . 15 24 LYS N 72.9 3.39 . . 16 25 MET N 70.9 1.64 . . 17 27 ALA N 70.9 1.69 . . 18 28 GLN N 68.9 1.96 . . 19 29 GLN N 73.4 1.64 . . 20 31 ARG N 70.5 1.28 . . 21 32 HIS N 70.6 1.28 . . 22 33 ARG N 79.3 1.88 . . 23 34 GLY N 65.0 1.64 . . 24 35 LEU N 71.8 1.55 . . 25 36 GLY N 92.0 1.87 . . 26 37 ASP N 81.8 1.84 . . 27 38 ALA N 93.4 1.94 . . 28 39 VAL N 75.6 1.39 . . 29 40 ARG N 83.1 3.97 . . 30 41 VAL N 70.5 2.54 . . 31 42 THR N 76.5 3.19 . . 32 43 SER N 66.4 1.75 . . 33 44 ALA N 78.3 1.78 . . 34 45 GLY N 66.8 3.02 . . 35 46 THR N 70.6 2.72 . . 36 47 GLY N 78.4 1.71 . . 37 48 ASN N 72.9 2.64 . . 38 49 TRP N 76.8 4.49 . . 39 50 HIS N 66.3 2.43 . . 40 51 VAL N 82.0 1.73 . . 41 52 GLY N 73.8 1.93 . . 42 53 SER N 75.3 0.98 . . 43 54 CYS N 81.0 1.88 . . 44 56 ASP N 77.0 1.92 . . 45 57 GLU N 83.9 1.19 . . 46 58 ARG N 76.3 2.42 . . 47 59 ALA N 83.4 2.93 . . 48 60 ALA N 79.6 1.49 . . 49 61 GLY N 61.0 1.72 . . 50 62 VAL N 64.7 1.48 . . 51 63 LEU N 83.9 1.50 . . 52 64 ARG N 77.5 1.30 . . 53 66 HIS N 83.2 2.09 . . 54 67 GLY N 56.4 1.54 . . 55 68 TYR N 75.5 1.87 . . 56 70 THR N 93.1 2.20 . . 57 73 ARG N 67.4 0.98 . . 58 74 ALA N 75.8 1.45 . . 59 75 ALA N 71.1 1.00 . . 60 76 GLN N 56.6 3.96 . . 61 77 VAL N 63.9 1.72 . . 62 78 GLY N 88.3 3.12 . . 63 79 THR N 74.2 1.17 . . 64 80 GLU N 70.6 1.30 . . 65 81 HIS N 81.7 1.50 . . 66 82 LEU N 72.6 1.50 . . 67 83 ALA N 75.7 1.24 . . 68 84 ALA N 70.6 1.15 . . 69 86 LEU N 77.0 1.46 . . 70 87 LEU N 66.6 3.44 . . 71 88 VAL N 82.5 2.77 . . 72 89 ALA N 83.3 2.51 . . 73 90 LEU N 80.6 4.94 . . 74 92 ARG N 68.6 3.09 . . 75 93 ASN N 70.7 2.33 . . 76 95 ALA N 80.8 6.18 . . 77 96 ARG N 73.4 2.32 . . 78 97 LEU N 74.6 1.91 . . 79 98 LEU N 78.6 3.01 . . 80 99 ARG N 73.2 1.04 . . 81 100 GLN N 77.1 0.79 . . 82 101 LEU N 84.2 1.94 . . 83 102 GLY N 90.6 2.14 . . 84 103 VAL N 72.4 1.01 . . 85 104 GLU N 84.4 1.76 . . 86 105 ALA N 71.5 2.22 . . 87 106 ALA N 72.8 2.58 . . 88 107 ARG N 77.2 1.65 . . 89 108 VAL N 80.0 1.25 . . 90 109 ARG N 66.7 1.68 . . 91 110 MET N 84.3 3.27 . . 92 111 LEU N 70.7 1.23 . . 93 112 ARG N 76.9 2.33 . . 94 113 SER N 72.2 2.30 . . 95 114 PHE N 65.4 2.24 . . 96 117 ARG N 75.1 2.39 . . 97 119 GLY N 114.6 5.92 . . 98 123 LEU N 84.2 1.59 . . 99 124 ASP N 82.7 1.22 . . 100 125 VAL N 96.6 3.04 . . 101 126 GLU N 81.8 2.46 . . 102 127 ASP N 69.6 3.72 . . 103 129 TYR N 79.9 3.01 . . 104 130 TYR N 71.8 1.16 . . 105 131 GLY N 75.6 2.33 . . 106 132 ASP N 78.6 3.35 . . 107 134 SER N 69.0 1.32 . . 108 135 ASP N 63.7 1.90 . . 109 136 PHE N 68.6 2.38 . . 110 137 GLU N 71.1 1.58 . . 111 138 GLU N 76.8 1.11 . . 112 139 VAL N 73.6 1.25 . . 113 140 PHE N 60.5 1.79 . . 114 141 ALA N 68.7 1.85 . . 115 142 VAL N 69.6 3.07 . . 116 143 ILE N 72.9 1.98 . . 117 144 GLU N 71.0 3.55 . . 118 145 SER N 74.0 1.15 . . 119 146 ALA N 53.5 1.74 . . 120 147 LEU N 73.3 1.19 . . 121 149 GLY N 71.2 3.46 . . 122 150 LEU N 68.5 2.10 . . 123 151 HIS N 72.0 1.33 . . 124 152 ASP N 68.3 1.17 . . 125 154 VAL N 83.8 2.44 . . 126 155 ASP N 66.9 2.07 . . 127 156 GLU N 68.9 1.51 . . 128 157 ARG N 75.3 1.51 . . 129 159 ALA N 85.7 2.82 . . 130 160 ARG N 102.4 1.52 . . 131 161 ASN N 172.8 3.49 . . 132 162 GLY N 332.9 12.30 . . 133 164 SER N 525.3 18.10 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '3D 1H,1H-NOESY-15N-TROSY' '3D 1H,1H-NOESY-13C-HSQC aliphatic' '13C,1H-TROSY based 3D 13C separated 1H,1H-NOESY aromatic' stop_ loop_ _Sample_label . . . 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 'relative intensities' _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 1 GLY -0.7982 0.0005 2 MET -0.3627 0.0055 3 SER -0.2568 0.0137 4 ASP 0.0868 0.0198 6 LEU 0.6192 0.0170 7 HIS 0.7939 0.0226 8 VAL 0.7943 0.0256 9 THR 0.8196 0.0134 10 PHE 0.8161 0.0269 11 VAL 0.8094 0.0199 12 CYS 0.8213 0.0185 15 ASN 0.8226 0.0309 17 CYS 0.8759 0.0472 21 MET 0.7702 0.0173 22 ALA 0.8071 0.0195 23 GLU 0.8340 0.0172 24 LYS 0.8122 0.0210 25 MET 0.908 0.0189 27 ALA 0.8166 0.0141 28 GLN 0.8214 0.0135 29 GLN 0.8419 0.0184 31 ARG 0.7881 0.0108 32 HIS 0.8395 0.0126 33 ARG 0.7769 0.0154 34 GLY 0.7784 0.0152 35 LEU 0.8004 0.0145 36 GLY 0.7580 0.0163 38 ALA 0.7560 0.0145 39 VAL 0.7837 0.0131 40 ARG 0.8266 0.0244 41 VAL 0.7745 0.0170 42 THR 0.8444 0.0201 43 SER 0.8600 0.0181 44 ALA 0.7869 0.0138 45 GLY 0.7569 0.0248 46 THR 0.8114 0.0217 47 GLY 0.7690 0.0190 48 ASN 0.7559 0.0221 49 TRP 0.8079 0.0218 50 HIS 0.8002 0.0221 51 VAL 0.6988 0.0113 52 GLY 0.7778 0.0214 53 SER 0.8303 0.0147 54 CYS 0.7971 0.0130 56 ASP 0.8691 0.0262 57 GLU 0.8166 0.0197 58 ARG 0.8018 0.0203 59 ALA 0.8253 0.0169 61 GLY 0.8269 0.0160 62 VAL 0.7834 0.0128 63 LEU 0.7658 0.0171 64 ARG 0.7854 0.0144 65 LEU 0.8008 0.0122 66 HIS 0.7836 0.0143 67 GLY 0.7978 0.0151 68 TYR 0.8282 0.0141 70 THR 0.7956 0.0170 72 HIS 0.7964 0.0131 73 ARG 0.7892 0.0132 74 ALA 0.8250 0.0178 75 ALA 0.8196 0.0189 76 GLN 0.8027 0.0192 77 VAL 0.7986 0.0211 78 GLY 0.7675 0.0259 79 THR 0.7976 0.0195 80 GLU 0.7886 0.0145 81 HIS 0.7778 0.0124 82 LEU 0.8126 0.0197 83 ALA 0.7711 0.0113 84 ALA 0.8182 0.0112 86 LEU 0.7837 0.0126 87 LEU 0.8333 0.0224 88 VAL 0.8171 0.0200 89 ALA 0.8040 0.0203 90 LEU 0.7974 0.0290 91 ASP 0.8444 0.0474 92 ARG 0.7804 0.0219 95 ALA 0.8110 0.0151 96 ARG 0.7844 0.0139 97 LEU 0.8108 0.0110 98 LEU 0.7677 0.0173 99 ARG 0.8064 0.0143 100 GLN 0.7883 0.0114 101 LEU 0.8037 0.0135 102 GLY 0.7979 0.0145 103 VAL 0.8437 0.0156 104 GLU 0.7723 0.0156 105 ALA 0.7790 0.0131 107 ARG 0.7683 0.0136 108 VAL 0.7797 0.0111 109 ARG 0.8076 0.0158 110 MET 0.7678 0.0199 111 LEU 0.7988 0.0229 112 ARG 0.8368 0.0301 113 SER 0.8448 0.0184 114 PHE 0.8277 0.0175 117 ARG 0.6816 0.0159 118 SER 0.6598 0.0197 119 GLY 0.5947 0.0202 121 HIS 0.5808 0.0437 122 ALA 0.5166 0.0334 123 LEU 0.6017 0.0135 124 ASP 0.7085 0.0142 125 VAL 0.4950 0.0185 126 GLU 0.8059 0.0200 127 ASP 0.8005 0.0284 129 TYR 0.7398 0.0166 130 TYR 0.8269 0.0162 131 GLY 0.7602 0.0128 132 ASP 0.7634 0.0157 134 SER 0.7727 0.0143 135 ASP 0.7817 0.0135 136 PHE 0.8137 0.0188 138 GLU 0.8026 0.0126 139 VAL 0.7793 0.0147 140 PHE 0.8335 0.0172 141 ALA 0.8655 0.0113 142 VAL 0.8018 0.0155 144 GLU 0.8020 0.0132 145 SER 0.7830 0.0126 146 ALA 0.8341 0.0154 147 LEU 0.7581 0.0173 149 GLY 0.7732 0.0169 150 LEU 0.8200 0.0175 151 HIS 0.8354 0.0168 152 ASP 0.8211 0.0127 154 VAL 0.7794 0.0139 156 GLU 0.7951 0.0142 157 ARG 0.8165 0.0154 159 ALA 0.6982 0.0127 160 ARG 0.5097 0.0110 161 ASN 0.3012 0.0145 162 GLY -0.2631 0.0051 164 SER -1.0553 0.0019 stop_ save_