data_15691 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the DBD domain of E. coli antitoxin RelB ; _BMRB_accession_number 15691 _BMRB_flat_file_name bmr15691.str _Entry_type original _Submission_date 2008-03-23 _Accession_date 2008-03-23 _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 Li Guang-Yao . . 2 Zhang Yonglong . . 3 Inouye Masayori . . 4 Ikura Mitsuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 300 "15N chemical shifts" 52 "residual dipolar couplings" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2008-06-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural mechanism of transcriptional autorepression of the Escherichia coli RelB/RelE antitoxin/toxin module' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18501926 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Guang-Yao . . 2 Zhang Yonglong . . 3 Inouye Masayori . . 4 Ikura Mitsuhiko . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 380 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107 _Page_last 119 _Year 2008 _Details . loop_ _Keyword antitoxin 'cooperative binding' RelB RHH 'transcriptional repressor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RelB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $RelB entity_2 $RelB 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_RelB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RelB _Molecular_mass 5993.9 _Mol_thiol_state 'not available' loop_ _Biological_function Antitoxin 'Stress response' 'Transcriptional repressor' stop_ _Details 'It is the N-terminal 1-50 residues from a 79 residues full-length protein.' ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; GSHMGSINLRIDDELKARSY AALEKMGVTPSEALRLMLEY IADNERLPFKQTL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 GLY 6 3 SER 7 4 ILE 8 5 ASN 9 6 LEU 10 7 ARG 11 8 ILE 12 9 ASP 13 10 ASP 14 11 GLU 15 12 LEU 16 13 LYS 17 14 ALA 18 15 ARG 19 16 SER 20 17 TYR 21 18 ALA 22 19 ALA 23 20 LEU 24 21 GLU 25 22 LYS 26 23 MET 27 24 GLY 28 25 VAL 29 26 THR 30 27 PRO 31 28 SER 32 29 GLU 33 30 ALA 34 31 LEU 35 32 ARG 36 33 LEU 37 34 MET 38 35 LEU 39 36 GLU 40 37 TYR 41 38 ILE 42 39 ALA 43 40 ASP 44 41 ASN 45 42 GLU 46 43 ARG 47 44 LEU 48 45 PRO 49 46 PHE 50 47 LYS 51 48 GLN 52 49 THR 53 50 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 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 PDB 2K29 "Structure Of The Dbd Domain Of E. Coli Antitoxin Relb" 100.00 53 100.00 100.00 2.40e-29 PDB 4FXE "Crystal Structure Of The Intact E. Coli Relbe Toxin-Antitoxin Complex" 94.34 79 100.00 100.00 2.31e-26 DBJ BAA15263 "bifunctional antitoxin of the RelE-RelB toxin-antitoxin system and transcriptional repressor [Escherichia coli str. K12 substr." 94.34 79 100.00 100.00 2.31e-26 DBJ BAI25453 "bifunctional antitoxin of the RelE-RelB toxin-antitoxin system/transcriptional repressor [Escherichia coli O26:H11 str. 11368]" 94.34 79 100.00 100.00 2.31e-26 DBJ BAJ43364 "bifunctional antitoxin/transcriptional repressorRelB [Escherichia coli DH1]" 94.34 79 100.00 100.00 2.31e-26 DBJ BAN94923 "antitoxin/transcriptional repressor [Plautia stali symbiont]" 94.34 79 98.00 100.00 1.20e-25 EMBL CAA26250 "unnamed protein product [Escherichia coli]" 94.34 79 100.00 100.00 2.31e-26 EMBL CAQ98463 "bifunctional antitoxin of the RelE-RelB toxin-antitoxin system and transcriptional repressor; Qin prophage [Escherichia coli IA" 94.34 79 100.00 100.00 2.31e-26 EMBL CBG34538 "antitoxin of the RelE-RelB toxin-antitoxin system and transcriptional repressor of relBEF [Escherichia coli 042]" 94.34 79 100.00 100.00 2.31e-26 EMBL CBK86917 "addiction module antitoxin, RelB/DinJ family [Enterobacter cloacae subsp. cloacae NCTC 9394]" 94.34 79 100.00 100.00 2.31e-26 EMBL CCF87937 "Negative regulator of translation [Salmonella enterica subsp. enterica serovar Senftenberg str. SS209]" 94.34 79 100.00 100.00 2.31e-26 GB AAC74637 "antitoxin of the RelE-RelB toxin-antitoxin syste; transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" 94.34 79 100.00 100.00 2.31e-26 GB AAN43138 "negative regulator of translation [Shigella flexneri 2a str. 301]" 94.34 79 100.00 100.00 2.31e-26 GB AAP17029 "negative regulator of translation [Shigella flexneri 2a str. 2457T]" 94.34 79 100.00 100.00 2.31e-26 GB AAS76441 "translation negative regulator [Salmonella enterica subsp. enterica serovar Choleraesuis str. SC-B67]" 94.34 79 100.00 100.00 2.10e-26 GB ABF03723 "negative regulator of translation [Shigella flexneri 5 str. 8401]" 94.34 79 100.00 100.00 2.31e-26 REF NP_416082 "antitoxin of the RelE-RelB toxin-antitoxin syste; transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" 94.34 79 100.00 100.00 2.31e-26 REF NP_707431 "bifunctional antitoxin/transcriptional repressor RelB [Shigella flexneri 2a str. 301]" 94.34 79 100.00 100.00 2.31e-26 REF WP_000534857 "MULTISPECIES: transcriptional regulator [Enterobacteriaceae]" 94.34 79 100.00 100.00 2.10e-26 REF WP_000534858 "MULTISPECIES: antitoxin RelB [Proteobacteria]" 94.34 79 100.00 100.00 2.31e-26 REF WP_001408098 "antitoxin RelB [Escherichia coli]" 94.34 79 98.00 98.00 1.79e-25 SP P0C079 "RecName: Full=Antitoxin RelB" 94.34 79 100.00 100.00 2.31e-26 SP P0C080 "RecName: Full=Antitoxin RelB" 94.34 79 100.00 100.00 2.31e-26 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RelB 'E. coli' 562 Eubacteria . 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 _Variant _Vector_name $RelB 'recombinant technology' . Escherichia coli BL21 DE3 pET28a 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 $RelB 0.5-1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 1 uM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RelB 0.5-1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 1 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task '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 refinement stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 'ionic strength' 0.12 . M pH 7.0 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 0 3 HIS H H 8.758 0.001 1 2 0 3 HIS HA H 4.741 0.000 1 3 0 3 HIS N N 121.934 0.000 1 4 1 4 MET H H 8.397 0.003 1 5 1 4 MET HA H 4.696 0.000 1 6 1 4 MET HB2 H 1.883 0.000 2 7 1 4 MET HB3 H 1.969 0.000 2 8 1 4 MET HE H 1.963 0.000 1 9 1 4 MET HG2 H 2.470 0.000 2 10 1 4 MET HG3 H 2.540 0.000 2 11 1 4 MET N N 122.770 0.000 1 12 2 5 GLY H H 8.358 0.002 1 13 2 5 GLY HA2 H 3.924 0.000 2 14 2 5 GLY HA3 H 4.382 0.000 2 15 2 5 GLY N N 112.737 0.000 1 16 3 6 SER H H 8.406 0.004 1 17 3 6 SER HA H 5.319 0.010 1 18 3 6 SER HB2 H 3.714 0.001 2 19 3 6 SER HB3 H 3.652 0.000 2 20 3 6 SER N N 114.285 0.000 1 21 4 7 ILE H H 8.900 0.004 1 22 4 7 ILE HA H 4.453 0.000 1 23 4 7 ILE HB H 1.732 0.008 1 24 4 7 ILE HD1 H 0.848 0.000 1 25 4 7 ILE HG12 H 1.063 0.003 2 26 4 7 ILE HG13 H 1.467 0.007 2 27 4 7 ILE HG2 H 0.880 0.008 1 28 4 7 ILE N N 121.176 0.000 1 29 5 8 ASN H H 8.463 0.004 1 30 5 8 ASN HA H 5.644 0.003 1 31 5 8 ASN HB2 H 2.613 0.004 2 32 5 8 ASN HB3 H 2.613 0.004 2 33 5 8 ASN HD21 H 7.542 0.003 2 34 5 8 ASN HD22 H 6.819 0.003 2 35 5 8 ASN N N 123.286 0.000 1 36 5 8 ASN ND2 N 112.831 0.000 1 37 6 9 LEU H H 8.702 0.005 1 38 6 9 LEU HA H 4.724 0.008 1 39 6 9 LEU HB2 H 1.499 0.000 2 40 6 9 LEU HB3 H 1.419 0.000 2 41 6 9 LEU HD1 H 0.878 0.005 2 42 6 9 LEU HD2 H 0.854 0.000 2 43 6 9 LEU HG H 1.575 0.000 1 44 6 9 LEU N N 124.526 0.000 1 45 7 10 ARG H H 8.392 0.001 1 46 7 10 ARG HA H 4.959 0.003 1 47 7 10 ARG HB2 H 1.685 0.000 2 48 7 10 ARG HB3 H 1.685 0.000 2 49 7 10 ARG HD2 H 3.155 0.000 2 50 7 10 ARG HD3 H 3.155 0.000 2 51 7 10 ARG HG2 H 1.505 0.000 2 52 7 10 ARG HG3 H 1.505 0.000 2 53 7 10 ARG N N 122.536 0.000 1 54 8 11 ILE H H 8.185 0.004 1 55 8 11 ILE HA H 4.451 0.001 1 56 8 11 ILE HB H 1.664 0.000 1 57 8 11 ILE HD1 H 0.739 0.000 1 58 8 11 ILE HG12 H 1.141 0.004 2 59 8 11 ILE HG13 H 1.465 0.000 2 60 8 11 ILE HG2 H 0.760 0.000 1 61 8 11 ILE N N 120.379 0.000 1 62 9 12 ASP H H 8.770 0.001 1 63 9 12 ASP HA H 4.665 0.011 1 64 9 12 ASP HB2 H 2.726 0.000 2 65 9 12 ASP HB3 H 2.641 0.000 2 66 9 12 ASP N N 127.483 0.000 1 67 10 13 ASP H H 8.900 0.003 1 68 10 13 ASP HA H 4.327 0.001 1 69 10 13 ASP HB2 H 2.670 0.000 2 70 10 13 ASP HB3 H 2.629 0.000 2 71 10 13 ASP N N 125.578 0.000 1 72 11 14 GLU H H 8.683 0.002 1 73 11 14 GLU HA H 4.163 0.000 1 74 11 14 GLU HB2 H 2.105 0.002 2 75 11 14 GLU HB3 H 2.105 0.002 2 76 11 14 GLU HG2 H 2.311 0.000 2 77 11 14 GLU HG3 H 2.406 0.000 2 78 11 14 GLU N N 121.786 0.000 1 79 12 15 LEU H H 7.804 0.003 1 80 12 15 LEU HA H 4.198 0.000 1 81 12 15 LEU HB2 H 1.720 0.002 2 82 12 15 LEU HB3 H 1.900 0.004 2 83 12 15 LEU HD1 H 0.873 0.003 2 84 12 15 LEU HD2 H 1.146 0.000 2 85 12 15 LEU HG H 1.374 0.000 1 86 12 15 LEU N N 121.926 0.000 1 87 13 16 LYS H H 8.543 0.005 1 88 13 16 LYS HA H 3.417 0.001 1 89 13 16 LYS HB2 H 1.539 0.000 2 90 13 16 LYS HB3 H 1.786 0.002 2 91 13 16 LYS HD2 H 1.344 0.000 2 92 13 16 LYS HD3 H 1.344 0.000 2 93 13 16 LYS HE2 H 2.641 0.000 2 94 13 16 LYS HG2 H 0.505 0.000 2 95 13 16 LYS HG3 H 0.505 0.000 2 96 13 16 LYS N N 122.348 0.000 1 97 14 17 ALA H H 7.880 0.004 1 98 14 17 ALA HA H 4.008 0.001 1 99 14 17 ALA HB H 1.508 0.000 1 100 14 17 ALA N N 118.879 0.000 1 101 15 18 ARG H H 8.171 0.005 1 102 15 18 ARG HA H 4.222 0.000 1 103 15 18 ARG HB2 H 1.883 0.002 2 104 15 18 ARG HB3 H 1.883 0.002 2 105 15 18 ARG HD2 H 3.183 0.000 2 106 15 18 ARG HD3 H 3.345 0.000 2 107 15 18 ARG HG2 H 1.718 0.002 2 108 15 18 ARG N N 116.863 0.000 1 109 16 19 SER H H 8.979 0.003 1 110 16 19 SER HA H 4.024 0.000 1 111 16 19 SER HB2 H 4.017 0.004 2 112 16 19 SER HB3 H 3.813 0.005 2 113 16 19 SER N N 116.816 0.000 1 114 17 20 TYR H H 9.355 0.005 1 115 17 20 TYR HA H 4.373 0.003 1 116 17 20 TYR HB2 H 2.966 0.000 2 117 17 20 TYR HB3 H 3.547 0.001 2 118 17 20 TYR HD1 H 7.239 0.002 3 119 17 20 TYR HD2 H 7.239 0.002 3 120 17 20 TYR HE1 H 6.637 0.000 3 121 17 20 TYR HE2 H 6.637 0.000 3 122 17 20 TYR N N 125.948 0.000 1 123 18 21 ALA H H 7.764 0.004 1 124 18 21 ALA HA H 4.339 0.009 1 125 18 21 ALA HB H 1.567 0.001 1 126 18 21 ALA N N 122.114 0.000 1 127 19 22 ALA H H 7.374 0.004 1 128 19 22 ALA HA H 4.171 0.000 1 129 19 22 ALA HB H 1.541 0.003 1 130 19 22 ALA N N 121.786 0.000 1 131 20 23 LEU H H 8.452 0.006 1 132 20 23 LEU HA H 4.085 0.000 1 133 20 23 LEU HB2 H 2.105 0.000 2 134 20 23 LEU HB3 H 1.800 0.000 2 135 20 23 LEU HD1 H 0.764 0.000 2 136 20 23 LEU HD2 H 0.554 0.000 2 137 20 23 LEU HG H 1.827 0.000 1 138 20 23 LEU N N 119.676 0.000 1 139 21 24 GLU H H 8.072 0.001 1 140 21 24 GLU HA H 4.073 0.000 1 141 21 24 GLU HB2 H 2.204 0.000 2 142 21 24 GLU HB3 H 2.116 0.002 2 143 21 24 GLU HG2 H 2.415 0.000 2 144 21 24 GLU HG3 H 2.225 0.000 2 145 21 24 GLU N N 119.073 0.000 1 146 22 25 LYS H H 7.545 0.003 1 147 22 25 LYS HA H 4.080 0.000 1 148 22 25 LYS HB2 H 2.009 0.000 2 149 22 25 LYS HB3 H 2.009 0.000 2 150 22 25 LYS HD2 H 1.696 0.000 2 151 22 25 LYS HD3 H 1.696 0.000 2 152 22 25 LYS HE2 H 2.985 0.000 2 153 22 25 LYS HE3 H 2.985 0.000 2 154 22 25 LYS HG2 H 1.492 0.000 2 155 22 25 LYS HG3 H 1.661 0.000 2 156 22 25 LYS N N 120.004 0.000 1 157 23 26 MET H H 7.948 0.001 1 158 23 26 MET HA H 4.239 0.003 1 159 23 26 MET HB2 H 2.202 0.001 2 160 23 26 MET HB3 H 2.301 0.000 2 161 23 26 MET HE H 1.799 0.000 1 162 23 26 MET HG2 H 2.712 0.000 2 163 23 26 MET HG3 H 2.517 0.000 2 164 23 26 MET N N 116.254 0.000 1 165 24 27 GLY H H 7.994 0.005 1 166 24 27 GLY HA2 H 3.876 0.001 2 167 24 27 GLY HA3 H 4.068 0.000 2 168 24 27 GLY N N 108.595 0.000 1 169 25 28 VAL H H 7.572 0.005 1 170 25 28 VAL HA H 4.412 0.000 1 171 25 28 VAL HB H 1.740 0.000 1 172 25 28 VAL HG1 H 0.873 0.002 2 173 25 28 VAL HG2 H 0.995 0.005 2 174 25 28 VAL N N 120.661 0.000 1 175 26 29 THR H H 8.515 0.003 1 176 26 29 THR HA H 4.688 0.002 1 177 26 29 THR HB H 4.641 0.003 1 178 26 29 THR HG2 H 1.337 0.001 1 179 26 29 THR N N 117.426 0.000 1 180 27 30 PRO HB2 H 1.892 0.000 2 181 27 30 PRO HB3 H 1.892 0.000 2 182 27 30 PRO HD2 H 3.795 0.002 2 183 27 30 PRO HD3 H 3.706 0.001 2 184 27 30 PRO HG2 H 1.678 0.000 2 185 28 31 SER H H 8.103 0.005 1 186 28 31 SER HA H 4.067 0.000 1 187 28 31 SER HB2 H 3.977 0.000 2 188 28 31 SER HB3 H 3.977 0.000 2 189 28 31 SER N N 109.799 0.000 1 190 29 32 GLU H H 7.855 0.003 1 191 29 32 GLU HA H 4.277 0.000 1 192 29 32 GLU HB2 H 1.989 0.001 2 193 29 32 GLU HB3 H 2.187 0.002 2 194 29 32 GLU HG2 H 2.222 0.000 2 195 29 32 GLU HG3 H 2.313 0.000 2 196 29 32 GLU N N 124.646 0.000 1 197 30 33 ALA H H 8.251 0.006 1 198 30 33 ALA HA H 3.940 0.001 1 199 30 33 ALA HB H 1.368 0.002 1 200 30 33 ALA N N 120.942 0.000 1 201 31 34 LEU H H 8.194 0.001 1 202 31 34 LEU HA H 4.062 0.001 1 203 31 34 LEU HB2 H 1.565 0.000 2 204 31 34 LEU HB3 H 1.912 0.000 2 205 31 34 LEU HG H 1.716 0.002 1 206 31 34 LEU N N 115.738 0.000 1 207 32 35 ARG H H 8.239 0.007 1 208 32 35 ARG HA H 3.748 0.004 1 209 32 35 ARG HB2 H 1.956 0.001 2 210 32 35 ARG HB3 H 2.030 0.001 2 211 32 35 ARG HD2 H 3.069 0.000 2 212 32 35 ARG HD3 H 3.318 0.000 2 213 32 35 ARG HG2 H 1.442 0.000 2 214 32 35 ARG HG3 H 1.566 0.000 2 215 32 35 ARG N N 120.661 0.000 1 216 33 36 LEU H H 8.311 0.007 1 217 33 36 LEU HA H 3.885 0.000 1 218 33 36 LEU HB2 H 1.038 0.003 2 219 33 36 LEU HB3 H 1.928 0.000 2 220 33 36 LEU HD1 H 0.876 0.000 2 221 33 36 LEU HD2 H 0.802 0.000 2 222 33 36 LEU HG H 1.818 0.009 1 223 33 36 LEU N N 117.238 0.000 1 224 34 37 MET H H 8.066 0.005 1 225 34 37 MET HA H 4.000 0.000 1 226 34 37 MET HB2 H 2.441 0.000 2 227 34 37 MET HB3 H 2.531 0.002 2 228 34 37 MET HE H 2.033 0.000 1 229 34 37 MET HG2 H 2.579 0.000 2 230 34 37 MET HG3 H 2.503 0.000 2 231 34 37 MET N N 119.159 0.000 1 232 35 38 LEU H H 8.805 0.003 1 233 35 38 LEU HA H 4.064 0.005 1 234 35 38 LEU HB2 H 1.989 0.000 2 235 35 38 LEU HB3 H 1.560 0.001 2 236 35 38 LEU HD1 H 0.882 0.013 2 237 35 38 LEU HD2 H 0.891 0.009 2 238 35 38 LEU HG H 2.031 0.000 1 239 35 38 LEU N N 118.872 0.000 1 240 36 39 GLU H H 8.873 0.007 1 241 36 39 GLU HA H 3.864 0.000 1 242 36 39 GLU HB2 H 2.011 0.001 2 243 36 39 GLU HB3 H 2.011 0.001 2 244 36 39 GLU HG2 H 2.214 0.000 2 245 36 39 GLU HG3 H 2.436 0.002 2 246 36 39 GLU N N 120.379 0.000 1 247 37 40 TYR H H 7.809 0.005 1 248 37 40 TYR HA H 3.891 0.007 1 249 37 40 TYR HB2 H 3.257 0.002 2 250 37 40 TYR HB3 H 2.857 0.003 2 251 37 40 TYR HD1 H 6.996 0.013 3 252 37 40 TYR HD2 H 6.996 0.013 3 253 37 40 TYR HE1 H 6.595 0.004 3 254 37 40 TYR HE2 H 6.595 0.004 3 255 37 40 TYR N N 119.363 0.000 1 256 38 41 ILE H H 8.605 0.000 1 257 38 41 ILE HA H 3.843 0.000 1 258 38 41 ILE HB H 1.896 0.000 1 259 38 41 ILE HD1 H 0.862 0.007 1 260 38 41 ILE HG12 H 2.160 0.000 2 261 38 41 ILE HG13 H 1.123 0.016 2 262 38 41 ILE HG2 H 0.901 0.000 1 263 38 41 ILE N N 121.009 0.000 1 264 39 42 ALA H H 8.609 0.001 1 265 39 42 ALA HA H 3.820 0.000 1 266 39 42 ALA HB H 1.305 0.001 1 267 39 42 ALA N N 121.026 0.000 1 268 40 43 ASP H H 8.060 0.005 1 269 40 43 ASP HA H 4.423 0.001 1 270 40 43 ASP HB2 H 2.401 0.000 2 271 40 43 ASP HB3 H 2.489 0.000 2 272 40 43 ASP N N 114.238 0.000 1 273 41 44 ASN H H 8.020 0.004 1 274 41 44 ASN HA H 4.649 0.005 1 275 41 44 ASN HB2 H 2.032 0.006 2 276 41 44 ASN HB3 H 2.216 0.002 2 277 41 44 ASN HD21 H 5.738 0.002 2 278 41 44 ASN HD22 H 6.971 0.004 2 279 41 44 ASN N N 113.441 0.000 1 280 41 44 ASN ND2 N 116.722 0.000 1 281 42 45 GLU H H 8.878 0.005 1 282 42 45 GLU HA H 3.831 0.003 1 283 42 45 GLU HB2 H 2.091 0.000 2 284 42 45 GLU HB3 H 2.091 0.000 2 285 42 45 GLU HG2 H 2.131 0.002 2 286 42 45 GLU HG3 H 2.131 0.002 2 287 42 45 GLU N N 117.987 0.000 1 288 43 46 ARG H H 7.046 0.003 1 289 43 46 ARG HA H 4.628 0.001 1 290 43 46 ARG HB2 H 1.749 0.000 2 291 43 46 ARG HB3 H 1.992 0.000 2 292 43 46 ARG HD2 H 3.193 0.000 2 293 43 46 ARG HD3 H 3.232 0.000 2 294 43 46 ARG HG2 H 1.504 0.002 2 295 43 46 ARG HG3 H 1.504 0.002 2 296 43 46 ARG N N 110.852 0.000 1 297 44 47 LEU H H 8.646 0.004 1 298 44 47 LEU HA H 4.497 0.000 1 299 44 47 LEU HB2 H 1.054 0.000 2 300 44 47 LEU HB3 H 1.947 0.000 2 301 44 47 LEU HD1 H 1.032 0.001 2 302 44 47 LEU HD2 H 0.848 0.002 2 303 44 47 LEU HG H 1.775 0.000 1 304 44 47 LEU N N 117.098 0.000 1 305 45 48 PRO HA H 4.153 0.000 1 306 45 48 PRO HB2 H 1.390 0.000 2 307 45 48 PRO HB3 H 0.544 0.000 2 308 45 48 PRO HD2 H 3.253 0.003 2 309 45 48 PRO HD3 H 2.777 0.000 2 310 45 48 PRO HG2 H 0.636 0.000 2 311 45 48 PRO HG3 H 1.209 0.000 2 312 46 49 PHE H H 6.228 0.004 1 313 46 49 PHE HA H 4.535 0.000 1 314 46 49 PHE HB2 H 2.941 0.000 2 315 46 49 PHE HB3 H 3.131 0.000 2 316 46 49 PHE HD1 H 6.885 0.002 3 317 46 49 PHE HD2 H 6.885 0.002 3 318 46 49 PHE HE1 H 7.041 0.000 3 319 46 49 PHE HE2 H 7.041 0.000 3 320 46 49 PHE N N 115.175 0.000 1 321 47 50 LYS H H 8.549 0.000 1 322 47 50 LYS HA H 4.359 0.000 1 323 47 50 LYS HB2 H 1.797 0.000 2 324 47 50 LYS HB3 H 1.882 0.000 2 325 47 50 LYS HD2 H 1.737 0.000 2 326 47 50 LYS HD3 H 1.737 0.000 2 327 47 50 LYS HE2 H 3.017 0.000 2 328 47 50 LYS HE3 H 3.017 0.000 2 329 47 50 LYS HG2 H 1.456 0.000 2 330 47 50 LYS HG3 H 1.456 0.000 2 331 47 50 LYS N N 120.968 0.000 1 332 48 51 GLN H H 8.593 0.002 1 333 48 51 GLN HA H 4.356 0.000 1 334 48 51 GLN HB2 H 1.998 0.000 2 335 48 51 GLN HB3 H 2.155 0.000 2 336 48 51 GLN HE21 H 7.632 0.003 2 337 48 51 GLN HE22 H 6.858 0.003 2 338 48 51 GLN HG2 H 2.358 0.000 2 339 48 51 GLN HG3 H 2.358 0.000 2 340 48 51 GLN N N 122.165 0.000 1 341 48 51 GLN NE2 N 112.242 0.000 1 342 49 52 THR H H 8.229 0.003 1 343 49 52 THR HA H 4.441 0.000 1 344 49 52 THR HB H 4.250 0.000 1 345 49 52 THR HG2 H 1.202 0.000 1 346 49 52 THR N N 116.609 0.000 1 347 50 53 LEU H H 7.995 0.003 1 348 50 53 LEU HA H 4.193 0.000 1 349 50 53 LEU HB2 H 1.595 0.000 2 350 50 53 LEU HB3 H 1.595 0.000 2 351 50 53 LEU HD1 H 0.871 0.000 2 352 50 53 LEU N N 130.257 0.000 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH 8 ASN N 8 ASN HN 8.4550 ? ? . . 1.0000 DNH 9 LEU N 9 LEU HN 1.5850 ? ? . . 1.0000 DNH 10 ARG N 10 ARG HN 0.0140 ? ? . . 1.0000 DNH 11 ILE N 11 ILE HN -7.2260 ? ? . . 1.0000 DNH 12 ASP N 12 ASP HN 2.7570 ? ? . . 1.0000 DNH 13 ASP N 13 ASP HN 7.0680 ? ? . . 1.0000 DNH 14 GLU N 14 GLU HN 7.7850 ? ? . . 1.0000 DNH 15 LEU N 15 LEU HN 6.3320 ? ? . . 1.0000 DNH 16 LYS N 16 LYS HN 12.0030 ? ? . . 1.0000 DNH 17 ALA N 17 ALA HN 11.4400 ? ? . . 1.0000 DNH 18 ARG N 18 ARG HN 4.0550 ? ? . . 1.0000 DNH 19 SER N 19 SER HN 13.6370 ? ? . . 1.0000 DNH 20 TYR N 20 TYR HN 10.2620 ? ? . . 1.0000 DNH 21 ALA N 21 ALA HN 12.7540 ? ? . . 1.0000 DNH 22 ALA N 22 ALA HN 12.5960 ? ? . . 1.0000 DNH 23 LEU N 23 LEU HN 9.7320 ? ? . . 1.0000 DNH 24 GLU N 24 GLU HN 12.6750 ? ? . . 1.0000 DNH 25 LYS N 25 LYS HN 12.5190 ? ? . . 1.0000 DNH 26 MET N 26 MET HN 12.0540 ? ? . . 1.0000 DNH 27 GLY N 27 GLY HN 5.8970 ? ? . . 1.0000 DNH 28 VAL N 28 VAL HN 11.3340 ? ? . . 1.0000 DNH 29 THR N 29 THR HN 13.1430 ? ? . . 1.0000 DNH 30 PRO N 30 PRO HN -5.0140 ? ? . . 1.0000 DNH 31 SER N 31 SER HN -11.2700 ? ? . . 1.0000 DNH 32 GLU N 32 GLU HN -10.2260 ? ? . . 1.0000 DNH 34 LEU N 34 LEU HN 1.0040 ? ? . . 1.0000 DNH 35 ARG N 35 ARG HN -16.8420 ? ? . . 1.0000 DNH 36 LEU N 36 LEU HN -10.1670 ? ? . . 1.0000 DNH 37 MET N 37 MET HN 1.9250 ? ? . . 1.0000 DNH 38 LEU N 38 LEU HN -4.0690 ? ? . . 1.0000 DNH 39 GLU N 39 GLU HN -15.1270 ? ? . . 1.0000 DNH 40 TYR N 40 TYR HN -4.7410 ? ? . . 1.0000 DNH 41 ILE N 41 ILE HN 1.7380 ? ? . . 1.0000 DNH 42 ALA N 42 ALA HN -10.3440 ? ? . . 1.0000 DNH 43 ASP N 43 ASP HN -14.8310 ? ? . . 1.0000 DNH 44 ASN N 44 ASN HN -1.1810 ? ? . . 1.0000 DNH 45 GLU N 45 GLU HN -1.7960 ? ? . . 1.0000 DNH 46 ARG N 46 ARG HN -15.3590 ? ? . . 1.0000 DNH 47 LEU N 47 LEU HN -7.5720 ? ? . . 1.0000 DNH 48 PRO N 48 PRO HN 11.3830 ? ? . . 1.0000 DNH 49 PHE N 49 PHE HN 13.1440 ? ? . . 1.0000 DNH 50 LYS N 50 LYS HN 11.9840 ? ? . . 1.0000 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.1716 _Text_data_format . _Text_data . save_