data_25015 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; holo_FldA_dynamics ; _BMRB_accession_number 25015 _BMRB_flat_file_name bmr25015.str _Entry_type original _Submission_date 2014-06-12 _Accession_date 2014-06-12 _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 Jin Changwen . . 2 Ye Qian . . 3 Hu Yunfei . . 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" 163 "T2 relaxation values" 163 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-18 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25013 'apo YqcA' 25014 'holo YqcA' stop_ _Original_release_date 2014-09-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational Dynamics of Escherichia coli Flavodoxins in Apo- and Holo-States by Solution NMR Spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25093851 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ye Qian . . 2 Hu Yunfei . . 3 Jin Changwen . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 9 _Journal_issue 8 _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e103936 _Page_last e103936 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'holo FldA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FldA $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 176 _Mol_residue_sequence ; MAITGIFFGSDTGNTENIAK MIQKQLGKDVADVHDIAKSS KEDLEAYDILLLGIPTWYYG EAQCDWDDFFPTLEEIDFNG KLVALFGCGDQEDYAEYFCD ALGTIRDIIEPRGATIVGHW PTAGYHFEASKGLADDDHFV GLAIDEDRQPELTAERVEKW VKQISEELHLDEILNA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 ILE 4 4 THR 5 5 GLY 6 6 ILE 7 7 PHE 8 8 PHE 9 9 GLY 10 10 SER 11 11 ASP 12 12 THR 13 13 GLY 14 14 ASN 15 15 THR 16 16 GLU 17 17 ASN 18 18 ILE 19 19 ALA 20 20 LYS 21 21 MET 22 22 ILE 23 23 GLN 24 24 LYS 25 25 GLN 26 26 LEU 27 27 GLY 28 28 LYS 29 29 ASP 30 30 VAL 31 31 ALA 32 32 ASP 33 33 VAL 34 34 HIS 35 35 ASP 36 36 ILE 37 37 ALA 38 38 LYS 39 39 SER 40 40 SER 41 41 LYS 42 42 GLU 43 43 ASP 44 44 LEU 45 45 GLU 46 46 ALA 47 47 TYR 48 48 ASP 49 49 ILE 50 50 LEU 51 51 LEU 52 52 LEU 53 53 GLY 54 54 ILE 55 55 PRO 56 56 THR 57 57 TRP 58 58 TYR 59 59 TYR 60 60 GLY 61 61 GLU 62 62 ALA 63 63 GLN 64 64 CYS 65 65 ASP 66 66 TRP 67 67 ASP 68 68 ASP 69 69 PHE 70 70 PHE 71 71 PRO 72 72 THR 73 73 LEU 74 74 GLU 75 75 GLU 76 76 ILE 77 77 ASP 78 78 PHE 79 79 ASN 80 80 GLY 81 81 LYS 82 82 LEU 83 83 VAL 84 84 ALA 85 85 LEU 86 86 PHE 87 87 GLY 88 88 CYS 89 89 GLY 90 90 ASP 91 91 GLN 92 92 GLU 93 93 ASP 94 94 TYR 95 95 ALA 96 96 GLU 97 97 TYR 98 98 PHE 99 99 CYS 100 100 ASP 101 101 ALA 102 102 LEU 103 103 GLY 104 104 THR 105 105 ILE 106 106 ARG 107 107 ASP 108 108 ILE 109 109 ILE 110 110 GLU 111 111 PRO 112 112 ARG 113 113 GLY 114 114 ALA 115 115 THR 116 116 ILE 117 117 VAL 118 118 GLY 119 119 HIS 120 120 TRP 121 121 PRO 122 122 THR 123 123 ALA 124 124 GLY 125 125 TYR 126 126 HIS 127 127 PHE 128 128 GLU 129 129 ALA 130 130 SER 131 131 LYS 132 132 GLY 133 133 LEU 134 134 ALA 135 135 ASP 136 136 ASP 137 137 ASP 138 138 HIS 139 139 PHE 140 140 VAL 141 141 GLY 142 142 LEU 143 143 ALA 144 144 ILE 145 145 ASP 146 146 GLU 147 147 ASP 148 148 ARG 149 149 GLN 150 150 PRO 151 151 GLU 152 152 LEU 153 153 THR 154 154 ALA 155 155 GLU 156 156 ARG 157 157 VAL 158 158 GLU 159 159 LYS 160 160 TRP 161 161 VAL 162 162 LYS 163 163 GLN 164 164 ILE 165 165 SER 166 166 GLU 167 167 GLU 168 168 LEU 169 169 HIS 170 170 LEU 171 171 ASP 172 172 GLU 173 173 ILE 174 174 LEU 175 175 ASN 176 176 ALA 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 19945 entity_1 100.00 176 100.00 100.00 1.90e-124 PDB 1AG9 "Flavodoxins That Are Required For Enzyme Activation: The Structure Of Oxidized Flavodoxin From Escherichia Coli At 1.8 Angstrom" 99.43 175 100.00 100.00 1.65e-123 PDB 1AHN "E. Coli Flavodoxin At 2.6 Angstroms Resolution" 99.43 175 100.00 100.00 1.65e-123 PDB 2MOK Holo_flda 100.00 176 100.00 100.00 1.90e-124 DBJ BAA35333 "flavodoxin 1 [Escherichia coli str. K12 substr. W3110]" 100.00 176 100.00 100.00 1.90e-124 DBJ BAB34138 "flavodoxin 1 [Escherichia coli O157:H7 str. Sakai]" 100.00 176 100.00 100.00 1.90e-124 DBJ BAG76270 "flavodoxin [Escherichia coli SE11]" 100.00 176 100.00 100.00 1.90e-124 DBJ BAI24076 "flavodoxin 1 [Escherichia coli O26:H11 str. 11368]" 100.00 176 100.00 100.00 1.90e-124 DBJ BAI29544 "flavodoxin 1 [Escherichia coli O103:H2 str. 12009]" 100.00 176 100.00 100.00 1.90e-124 EMBL CAD05157 "flavodoxin 1 [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 176 97.16 98.30 3.95e-121 EMBL CAP75173 "Flavodoxin-1 [Escherichia coli LF82]" 100.00 176 100.00 100.00 1.90e-124 EMBL CAQ31149 "flavodoxin 1 [Escherichia coli BL21(DE3)]" 100.00 176 100.00 100.00 1.90e-124 EMBL CAQ89923 "flavodoxin 1 [Escherichia fergusonii ATCC 35469]" 100.00 176 100.00 100.00 1.90e-124 EMBL CAQ97531 "flavodoxin 1 [Escherichia coli IAI1]" 100.00 176 100.00 100.00 1.90e-124 GB AAA23789 "flavodoxin [Escherichia coli]" 100.00 176 100.00 100.00 1.90e-124 GB AAC73778 "flavodoxin 1 [Escherichia coli str. K-12 substr. MG1655]" 100.00 176 100.00 100.00 1.90e-124 GB AAG55007 "flavodoxin 1 [Escherichia coli O157:H7 str. EDL933]" 100.00 176 100.00 100.00 1.90e-124 GB AAL19638 "flavodoxin 1 [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 176 97.73 98.86 2.84e-122 GB AAN79244 "Flavodoxin 1 [Escherichia coli CFT073]" 100.00 215 100.00 100.00 2.22e-123 PIR AC0586 "flavodoxin 1 [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 176 97.16 98.30 3.95e-121 REF NP_308742 "flavodoxin FldA [Escherichia coli O157:H7 str. Sakai]" 100.00 176 100.00 100.00 1.90e-124 REF NP_415210 "flavodoxin 1 [Escherichia coli str. K-12 substr. MG1655]" 100.00 176 100.00 100.00 1.90e-124 REF NP_455255 "flavodoxin 1 [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 176 97.16 98.30 3.95e-121 REF NP_459679 "flavodoxin [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 176 97.73 98.86 2.84e-122 REF WP_000321745 "flavodoxin FldA, partial [Escherichia coli]" 81.82 144 100.00 100.00 1.28e-99 SP P61949 "RecName: Full=Flavodoxin-1" 100.00 176 100.00 100.00 1.90e-124 SP P61950 "RecName: Full=Flavodoxin-1" 100.00 176 100.00 100.00 1.90e-124 SP P61951 "RecName: Full=Flavodoxin-1" 100.00 176 100.00 100.00 1.90e-124 SP Q8ZQX1 "RecName: Full=Flavodoxin-1" 100.00 176 97.73 98.86 2.84e-122 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'E. coli' 562 Bacteria . Escherichia coli 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 $entity 'recombinant technology' 'E. coli' Escherichia coli . pET21a(+) 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 $entity 1 mM [U-15N] DTT 20 mM 'natural abundance' 'sodium phosphate' 30 mM 'natural abundance' 'sodium chloride' 30 mM 'natural abundance' H2O 90 % 'natural abundance' D20 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_T1_measurement_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 measurement' _Sample_label $sample_1 save_ save_T2_measurement_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 measurement' _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 . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800.13 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name FldA _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 ILE N 0.86291792 0.024033895 2 4 THR N 0.94355531 0.019038645 3 5 GLY N 0.92558094 0.019767961 4 6 ILE N 0.8346696 0.025618901 5 7 PHE N 0.89733597 0.012685863 6 8 PHE N 0.87741172 0.021773632 7 9 GLY N 0.86821963 0.024553087 8 10 SER N 0.90296868 0.027261261 9 11 ASP N 0.90279526 0.047890973 10 12 THR N 0.88931933 0.030474338 11 13 GLY N 0.96061135 0.040156825 12 14 ASN N 0.96004236 0.033184014 13 15 THR N 0.93979624 0.033707459 14 16 GLU N 0.93037418 0.020870285 15 17 ASN N 0.84365572 0.012400831 16 18 ILE N 0.86903592 0.011083619 17 19 ALA N 0.85477639 0.024638903 18 20 LYS N 0.80593024 0.017085451 19 21 MET N 0.92425355 0.025957102 20 22 ILE N 0.90787631 0.027201162 21 23 GLN N 0.84861903 0.01247334 22 24 LYS N 0.87359121 0.017868586 23 25 GLN N 0.86626305 0.023490754 24 26 LEU N 0.88109595 0.014165375 25 28 LYS N 0.95968797 0.023698798 26 29 ASP N 0.8971596 0.012980276 27 30 VAL N 0.85530856 0.028662254 28 31 ALA N 0.90907076 0.023653414 29 32 ASP N 0.83266216 0.025163606 30 33 VAL N 0.80017792 0.014662139 31 34 HIS N 0.86682344 0.016381207 32 35 ASP N 0.81533472 0.029026241 33 36 ILE N 0.94065802 0.036755282 34 37 ALA N 0.94596986 0.022099106 35 38 LYS N 0.84821662 0.013839996 36 39 SER N 0.73131529 0.0098984598 37 40 SER N 0.85601154 0.014979263 38 41 LYS N 0.91397094 0.016042173 39 42 GLU N 0.91090559 0.025287579 40 44 LEU N 0.84756858 0.019912962 41 45 GLU N 0.88086427 0.02138838 42 46 ALA N 0.86166536 0.010039637 43 47 TYR N 0.79633582 0.021867797 44 48 ASP N 0.82006531 0.018805185 45 49 ILE N 0.87367889 0.018258375 46 50 LEU N 0.88725241 0.012369891 47 51 LEU N 0.82325763 0.00877721 48 52 LEU N 0.83474318 0.029875605 49 53 GLY N 0.80370251 0.011810932 50 54 ILE N 0.97383035 0.03386558 51 56 THR N 0.89443667 0.051423533 52 57 TRP N 0.9332422 0.037589319 53 59 TYR N 0.89965805 0.040787341 54 60 GLY N 0.95143264 0.02580069 55 61 GLU N 0.9408081 0.020501925 56 62 ALA N 0.85286086 0.032466629 57 63 GLN N 0.91793731 0.03926269 58 64 CYS N 0.81796848 0.043600109 59 65 ASP N 0.90204704 0.03040059 60 66 TRP N 0.82869676 0.018060239 61 67 ASP N 0.88585569 0.0285726 62 68 ASP N 0.86281107 0.021690477 63 69 PHE N 0.90956433 0.041382046 64 70 PHE N 0.87070345 0.013832821 65 72 THR N 0.8145853 0.011411903 66 73 LEU N 0.89001345 0.021953103 67 74 GLU N 0.89689851 0.019430183 68 75 GLU N 0.87806136 0.011080018 69 76 ILE N 0.84526456 0.014445542 70 77 ASP N 0.87914223 0.033816462 71 78 PHE N 0.80419102 0.020101541 72 79 ASN N 0.90366034 0.013148156 73 80 GLY N 0.83552992 0.018248698 74 81 LYS N 0.8969778 0.016881354 75 82 LEU N 0.85641805 0.020635571 76 83 VAL N 0.82987555 0.014121185 77 84 ALA N 0.90317655 0.021061161 78 85 LEU N 0.87438939 0.035912879 79 86 PHE N 0.9157258 0.03008066 80 87 GLY N 0.86840509 0.018597474 81 89 GLY N 0.89700333 0.028809919 82 90 ASP N 0.84379774 0.028332062 83 91 GLN N 0.80290826 0.034812918 84 92 GLU N 0.92420724 0.017461963 85 93 ASP N 0.80001013 0.040542343 86 94 TYR N 0.87592339 0.025710314 87 95 ALA N 0.8206274 0.030830833 88 96 GLU N 0.8430661 0.02614537 89 97 TYR N 0.86536063 0.01664349 90 98 PHE N 0.9028898 0.031830303 91 99 CYS N 0.94723588 0.046021223 92 100 ASP N 0.81555239 0.033544236 93 101 ALA N 0.95250561 0.018045273 94 102 LEU N 0.86915741 0.018350766 95 103 GLY N 0.8407834 0.037960885 96 104 THR N 0.88937127 0.026590423 97 105 ILE N 0.90068456 0.025793868 98 106 ARG N 0.9301307 0.01575862 99 107 ASP N 0.9015258 0.028334708 100 108 ILE N 0.91010506 0.014138777 101 109 ILE N 0.8243322 0.014350118 102 110 GLU N 0.9327225 0.015743199 103 112 ARG N 0.84554202 0.013353808 104 113 GLY N 0.80507523 0.018608017 105 114 ALA N 0.92649899 0.055418136 106 115 THR N 0.8039117 0.021486131 107 116 ILE N 0.795392 0.016800957 108 117 VAL N 0.90119408 0.011530795 109 118 GLY N 0.87336231 0.016957394 110 119 HIS N 0.84723208 0.021467195 111 120 TRP N 0.85992736 0.026005862 112 122 THR N 0.84308585 0.027816926 113 123 ALA N 0.86030605 0.022645186 114 124 GLY N 0.81929348 0.061282979 115 125 TYR N 0.90092466 0.019204591 116 126 HIS N 0.82579259 0.022115732 117 127 PHE N 0.76701994 0.02498678 118 128 GLU N 0.91171349 0.014417754 119 129 ALA N 0.8586283 0.021812117 120 130 SER N 0.8039211 0.029227647 121 131 LYS N 0.90479328 0.030032413 122 132 GLY N 0.8589642 0.022315123 123 133 LEU N 0.81809116 0.022027841 124 134 ALA N 0.84107789 0.01666632 125 135 ASP N 0.75497637 0.012013053 126 136 ASP N 0.8462721 0.01843875 127 137 ASP N 0.84718069 0.014800036 128 138 HIS N 0.86502139 0.038503817 129 139 PHE N 0.87397444 0.015638971 130 140 VAL N 0.82231473 0.028394691 131 141 GLY N 0.86947766 0.016424815 132 142 LEU N 0.86712783 0.031449793 133 144 ILE N 0.88264787 0.019276278 134 145 ASP N 0.84559022 0.041810111 135 146 GLU N 0.8960312 0.045545091 136 147 ASP N 0.92194717 0.028805485 137 148 ARG N 0.85887293 0.033875508 138 149 GLN N 0.8436366 0.045824108 139 151 GLU N 0.83173732 0.02761076 140 152 LEU N 0.86339014 0.027642125 141 153 THR N 0.8410903 0.024521893 142 154 ALA N 0.85834043 0.029095855 143 155 GLU N 0.8245003 0.023514643 144 156 ARG N 0.92663518 0.02064067 145 157 VAL N 0.84120236 0.01492681 146 158 GLU N 0.8713105 0.013989418 147 159 LYS N 0.8985938 0.020280141 148 160 TRP N 0.93131158 0.024266559 149 161 VAL N 0.90186953 0.028696411 150 162 LYS N 0.90972707 0.019270834 151 163 GLN N 0.89402434 0.016895079 152 164 ILE N 0.90956256 0.014567034 153 165 SER N 0.9137326 0.019859245 154 166 GLU N 0.84934858 0.015616493 155 167 GLU N 0.84509027 0.019752345 156 168 LEU N 0.88600561 0.02657461 157 169 HIS N 0.8502506 0.016460004 158 170 LEU N 0.90229447 0.023223236 159 171 ASP N 0.96805506 0.011923039 160 172 GLU N 0.96638591 0.011439041 161 174 LEU N 1.102277 0.0086752711 162 175 ASN N 1.093777 0.013867825 163 176 ALA N 1.0016347 0.06330126 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 800.13 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name FldA _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 3 ILE N 13.520362 0.065127179 . . 2 4 THR N 17.910123 0.18527525 . . 3 5 GLY N 14.96439 0.16758946 . . 4 6 ILE N 14.976347 0.13442076 . . 5 7 PHE N 14.355446 0.1424098 . . 6 8 PHE N 15.517107 0.22273156 . . 7 9 GLY N 14.78778 0.083117952 . . 8 10 SER N 15.197277 0.10782207 . . 9 11 ASP N 15.85975 0.60828909 . . 10 12 THR N 13.650711 0.11062814 . . 11 13 GLY N 15.28053 0.10603671 . . 12 14 ASN N 17.525546 0.20973639 . . 13 15 THR N 15.344569 0.30913242 . . 14 16 GLU N 17.283105 0.25806425 . . 15 17 ASN N 16.637128 0.11409345 . . 16 18 ILE N 16.424919 0.17413522 . . 17 19 ALA N 15.182982 0.33604516 . . 18 20 LYS N 16.080734 0.049986872 . . 19 21 MET N 14.978632 0.41934731 . . 20 22 ILE N 12.456971 0.63086734 . . 21 23 GLN N 16.930266 0.22135131 . . 22 24 LYS N 16.722462 0.073679857 . . 23 25 GLN N 17.493868 0.069278687 . . 24 26 LEU N 15.808112 0.15414906 . . 25 28 LYS N 18.500721 0.20631541 . . 26 29 ASP N 37.579567 1.0223578 . . 27 30 VAL N 16.808775 0.320209 . . 28 31 ALA N 18.026157 0.46914713 . . 29 32 ASP N 14.907669 0.38365605 . . 30 33 VAL N 14.275575 0.17959389 . . 31 34 HIS N 13.922558 0.23880105 . . 32 35 ASP N 13.157159 0.33884602 . . 33 36 ILE N 15.870111 0.18565273 . . 34 37 ALA N 14.91484 0.43774764 . . 35 38 LYS N 13.948358 0.07390705 . . 36 39 SER N 14.472259 0.066538167 . . 37 40 SER N 15.070283 0.27125305 . . 38 41 LYS N 13.397746 0.28921133 . . 39 42 GLU N 15.155543 0.041794091 . . 40 44 LEU N 15.215695 0.16568009 . . 41 45 GLU N 13.976135 0.068740441 . . 42 46 ALA N 15.81583 0.14962119 . . 43 47 TYR N 15.331017 0.05187911 . . 44 48 ASP N 12.999902 0.20724787 . . 45 49 ILE N 14.594168 0.13849421 . . 46 50 LEU N 14.537798 0.15182098 . . 47 51 LEU N 13.351271 0.34678773 . . 48 52 LEU N 13.146595 0.37077476 . . 49 53 GLY N 14.572814 0.16394582 . . 50 54 ILE N 15.49088 0.25812888 . . 51 56 THR N 15.349805 0.1308657 . . 52 57 TRP N 19.895576 0.33276363 . . 53 59 TYR N 33.625447 0.4832283 . . 54 60 GLY N 18.352691 0.44947742 . . 55 61 GLU N 15.43148 0.48762406 . . 56 62 ALA N 14.206846 0.4455406 . . 57 63 GLN N 15.388277 0.31389369 . . 58 64 CYS N 16.114721 0.62212562 . . 59 65 ASP N 15.858073 0.2989349 . . 60 66 TRP N 14.734823 0.35029825 . . 61 67 ASP N 15.495639 0.17612705 . . 62 68 ASP N 15.215156 0.11836707 . . 63 69 PHE N 15.389026 0.22701227 . . 64 70 PHE N 13.59195 0.36496048 . . 65 72 THR N 14.598109 0.054052039 . . 66 73 LEU N 14.380252 0.34730762 . . 67 74 GLU N 14.345401 0.084624545 . . 68 75 GLU N 14.81812 0.048890393 . . 69 76 ILE N 14.513384 0.34481691 . . 70 77 ASP N 15.019725 0.1052344 . . 71 78 PHE N 12.731374 0.28049552 . . 72 79 ASN N 14.231762 0.2021087 . . 73 80 GLY N 12.564487 0.081032671 . . 74 81 LYS N 14.474042 0.1191694 . . 75 82 LEU N 14.653249 0.11507785 . . 76 83 VAL N 13.693443 0.13852027 . . 77 84 ALA N 14.970426 0.15032697 . . 78 85 LEU N 12.467855 0.21596095 . . 79 86 PHE N 15.287769 0.1995128 . . 80 87 GLY N 14.818261 0.28512339 . . 81 89 GLY N 15.290142 0.056017565 . . 82 90 ASP N 13.627771 0.40980919 . . 83 91 GLN N 14.059222 0.31955558 . . 84 92 GLU N 16.3203 0.090847808 . . 85 93 ASP N 14.590622 0.28456733 . . 86 94 TYR N 15.457132 0.13724889 . . 87 95 ALA N 15.14375 0.18770836 . . 88 96 GLU N 14.565249 0.12275865 . . 89 97 TYR N 14.871742 0.31360174 . . 90 98 PHE N 15.218113 0.26354033 . . 91 99 CYS N 15.613398 0.3725605 . . 92 100 ASP N 17.329065 0.071822502 . . 93 101 ALA N 17.142436 0.14079259 . . 94 102 LEU N 16.375299 0.13818563 . . 95 103 GLY N 15.377295 0.23221837 . . 96 104 THR N 15.96983 0.18094554 . . 97 105 ILE N 16.373803 0.097380192 . . 98 106 ARG N 15.917447 0.12845584 . . 99 107 ASP N 16.596665 0.1106079 . . 100 108 ILE N 15.183321 0.070216843 . . 101 109 ILE N 15.157581 0.11360571 . . 102 110 GLU N 17.500407 0.18822288 . . 103 112 ARG N 14.16429 0.073251615 . . 104 113 GLY N 15.834859 0.15223586 . . 105 114 ALA N 15.460342 0.27331094 . . 106 115 THR N 13.77423 0.22169691 . . 107 116 ILE N 13.893645 0.17375592 . . 108 117 VAL N 13.559819 0.31343543 . . 109 118 GLY N 14.417069 0.096039615 . . 110 119 HIS N 15.951426 0.10347937 . . 111 120 TRP N 13.928321 0.28229542 . . 112 122 THR N 13.552142 0.14399023 . . 113 123 ALA N 16.205381 0.11531476 . . 114 124 GLY N 13.965805 0.22080039 . . 115 125 TYR N 15.331701 0.1294379 . . 116 126 HIS N 12.962311 0.2144895 . . 117 127 PHE N 11.194822 0.062167433 . . 118 128 GLU N 12.163684 0.35188941 . . 119 129 ALA N 13.172797 0.32509513 . . 120 130 SER N 13.04098 0.086433214 . . 121 131 LYS N 14.585199 0.19027263 . . 122 132 GLY N 15.521569 0.10570216 . . 123 133 LEU N 15.137056 0.18649064 . . 124 134 ALA N 14.345247 0.20611453 . . 125 135 ASP N 12.214955 0.060277902 . . 126 136 ASP N 13.190547 0.038068148 . . 127 137 ASP N 13.772278 0.10310728 . . 128 138 HIS N 15.567176 0.079070076 . . 129 139 PHE N 13.743362 0.33820516 . . 130 140 VAL N 16.662772 0.12895027 . . 131 141 GLY N 16.537088 0.16871138 . . 132 142 LEU N 16.021651 0.13687987 . . 133 144 ILE N 14.237575 0.036336753 . . 134 145 ASP N 14.990038 0.23944815 . . 135 146 GLU N 13.611958 0.36505544 . . 136 147 ASP N 15.243973 0.27174392 . . 137 148 ARG N 15.051433 0.1526433 . . 138 149 GLN N 14.963371 0.10197307 . . 139 151 GLU N 15.276496 0.40616804 . . 140 152 LEU N 16.305155 0.22388234 . . 141 153 THR N 15.348291 0.14355119 . . 142 154 ALA N 15.025587 0.31458185 . . 143 155 GLU N 15.676975 0.11285309 . . 144 156 ARG N 14.649008 0.33174435 . . 145 157 VAL N 16.011747 0.087550121 . . 146 158 GLU N 16.762483 0.074321807 . . 147 159 LYS N 16.300963 0.11696619 . . 148 160 TRP N 15.140832 0.22278634 . . 149 161 VAL N 16.218009 0.14671561 . . 150 162 LYS N 15.483351 0.32261607 . . 151 163 GLN N 15.059677 0.31707575 . . 152 164 ILE N 15.842656 0.068458278 . . 153 165 SER N 16.379295 0.24932221 . . 154 166 GLU N 15.310557 0.3917324 . . 155 167 GLU N 14.942893 0.33818684 . . 156 168 LEU N 14.656795 0.062569345 . . 157 169 HIS N 14.506185 0.15458535 . . 158 170 LEU N 16.065305 0.10806241 . . 159 171 ASP N 13.552571 0.034320331 . . 160 172 GLU N 12.039622 0.17276232 . . 161 174 LEU N 11.728302 0.14099984 . . 162 175 ASN N 8.00834 0.072681027 . . 163 176 ALA N 4.1120328 0.13868727 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800.13 _Mol_system_component_name FldA _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 ILE 0.672464252 0.0336232148 4 THR 0.804373503 0.0402186774 5 GLY 0.860738873 0.0430369452 6 ILE 0.866764009 0.0433382019 7 PHE 0.883181751 0.0441590883 8 PHE 0.854283452 0.0427141748 9 GLY 0.920168042 0.0460084043 10 SER 0.899646401 0.0449823216 11 ASP 0.877703488 0.0438851751 12 THR 0.852844298 0.0426422171 13 GLY 0.864515007 0.0432257503 14 ASN 0.876125038 0.0438062511 15 THR 0.929227948 0.0464613996 16 GLU 0.871315002 0.0435657501 17 ASN 0.810904682 0.0405452363 18 ILE 0.870443523 0.0435221754 19 ALA 0.82533741 0.0412668698 20 LYS 0.862434626 0.0431217328 21 MET 0.868791461 0.0434395745 22 ILE 0.831852794 0.0415926389 23 GLN 0.85940069 0.0429700352 24 LYS 0.82317549 0.0411587767 25 GLN 0.857402503 0.0428701267 26 LEU 0.879380167 0.0439690091 28 LYS 0.74595499 0.0372977518 29 ASP 0.791659355 0.0395829678 30 VAL 0.841513097 0.0420756564 31 ALA 0.853882313 0.0426941179 32 ASP 0.83800143 0.0419000722 33 VAL 0.847066343 0.0423533171 34 HIS 0.884574234 0.044228714 35 ASP 0.855373144 0.0427686572 36 ILE 0.907021701 0.0453510843 37 ALA 0.828247011 0.0414123498 38 LYS 0.85788691 0.0428943448 39 SER 0.807467401 0.0403733701 40 SER 0.882531047 0.0441265516 41 LYS 0.827514887 0.0413757451 42 GLU 0.876464427 0.0438232236 44 LEU 0.85089463 0.0425447337 45 GLU 0.901562274 0.0450781137 46 ALA 0.836706996 0.0418353491 47 TYR 0.831379533 0.0415689759 48 ASP 0.797822475 0.0398911238 49 ILE 0.844775736 0.0422387868 50 LEU 0.849035025 0.0424517505 51 LEU 0.885283113 0.0442641564 52 LEU 0.84877193 0.0424385965 53 GLY 0.828880131 0.0414440073 54 ILE 0.872488558 0.0436244272 56 THR 0.872471809 0.0436235927 57 TRP 1.01742256 0.0508711301 59 TYR 0.797903776 0.0398951881 60 GLY 0.833524406 0.0416762196 61 GLU 0.849865973 0.0424932986 62 ALA 0.811430395 0.040571522 63 GLN 0.786988914 0.0393494479 64 CYS 0.903718293 0.0451859161 65 ASP 0.847813845 0.042390693 66 TRP 0.870260775 0.043513041 67 ASP 0.875036657 0.0437518321 68 ASP 0.872047782 0.0436023884 69 PHE 0.856289148 0.0428144597 70 PHE 0.86293304 0.0431466512 72 THR 0.734108508 0.0367054269 73 LEU 0.902001619 0.0451000817 74 GLU 0.850318849 0.0425159447 75 GLU 0.845451176 0.0422725603 76 ILE 0.89384836 0.0446924195 77 ASP 0.846957743 0.0423478894 78 PHE 0.804604411 0.040230222 79 ASN 0.832309246 0.0416154638 80 GLY 0.789270043 0.0394635014 81 LYS 0.833056033 0.0416528024 82 LEU 0.808607578 0.0404303782 83 VAL 0.860754251 0.0430377126 84 ALA 0.82653743 0.041326873 85 LEU 0.917355359 0.0458677672 86 PHE 0.926764846 0.0463382415 87 GLY 0.873525262 0.0436762646 89 GLY 0.921514153 0.0460757092 90 ASP 0.87155962 0.0435779803 91 GLN 0.896395385 0.0448197685 92 GLU 0.888851881 0.0444425941 93 ASP 0.768654644 0.0384327322 94 TYR 0.882215261 0.0441107638 95 ALA 0.854793191 0.0427396595 96 GLU 0.835725904 0.0417862944 97 TYR 0.843500674 0.0421750359 98 PHE 0.847099066 0.0423549525 99 CYS 0.902963877 0.0451481938 100 ASP 0.878341019 0.0439170524 101 ALA 0.906205356 0.04531027 102 LEU 0.861194015 0.043059703 103 GLY 0.854132295 0.0427066162 104 THR 0.871463478 0.0435731746 105 ILE 0.868900001 0.0434450023 106 ARG 0.889626265 0.0444813147 107 ASP 0.850012004 0.0425006002 108 ILE 0.899829984 0.0449915007 109 ILE 0.819218814 0.0409609415 110 GLU 0.921465993 0.0460732989 112 ARG 0.821974754 0.04109874 113 GLY 0.837509036 0.0418754518 114 ALA 0.761505723 0.0380752869 115 THR 0.820682049 0.0410341024 116 ILE 0.839309216 0.0419654623 117 VAL 0.848801136 0.0424400568 118 GLY 0.850395203 0.0425197594 119 HIS 0.874225378 0.0437112711 120 TRP 0.82933712 0.0414668582 122 THR 0.848831713 0.0424415879 123 ALA 0.899564266 0.0449782126 124 GLY 0.883983552 0.0441991799 125 TYR 0.863209844 0.0431604944 126 HIS 0.856626987 0.0428313501 127 PHE 0.759050429 0.0379525237 128 GLU 0.805296779 0.0402648412 129 ALA 0.837049484 0.0418524742 130 SER 0.85328567 0.0426642857 131 LYS 0.856488228 0.0428244136 132 GLY 0.862713575 0.0431356803 133 LEU 0.842321336 0.0421160683 134 ALA 0.91452992 0.0457264967 135 ASP 0.763630748 0.0381815396 136 ASP 0.852071643 0.0426035821 137 ASP 0.843815982 0.0421908014 138 HIS 0.892507017 0.0446253531 139 PHE 0.880074084 0.0440037064 140 VAL 0.856551945 0.0428275988 141 GLY 0.892269611 0.0446134806 142 LEU 0.895432472 0.0447716229 144 ILE 0.922729015 0.04613645 145 ASP 0.865000904 0.0432500467 146 GLU 0.893094659 0.0446547344 147 ASP 0.84303838 0.0421519205 148 ARG 0.844880164 0.0422440097 149 GLN 0.879975975 0.0439988002 151 GLU 0.874173045 0.0437086523 152 LEU 0.838667512 0.0419333763 153 THR 0.8660025 0.0433001257 154 ALA 0.901015818 0.0450507924 155 GLU 0.906400204 0.0453200117 156 ARG 0.861650109 0.0430825055 157 VAL 0.826891005 0.0413445495 158 GLU 0.813050926 0.040652547 159 LYS 0.846176147 0.0423088074 160 TRP 0.883155823 0.0441577919 161 VAL 0.860468328 0.0430234186 162 LYS 0.870635509 0.0435317755 163 GLN 0.888851881 0.0444425941 164 ILE 0.859891236 0.0429945625 165 SER 0.825069547 0.0412534773 166 GLU 0.814778328 0.0407389179 167 GLU 0.824271858 0.0412135944 168 LEU 0.885457098 0.0442728549 169 HIS 0.863785207 0.0431892611 170 LEU 0.847117186 0.0423558615 171 ASP 0.678046823 0.0339023434 172 GLU 0.675213695 0.0337606855 174 LEU 0.502080858 0.025104044 175 ASN 0.376473814 0.0188236907 176 ALA -0.28334567 0.0141672837 stop_ save_