data_17012 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Amide relaxation parameters for mutant L75F Tryptophan Repressor ; _BMRB_accession_number 17012 _BMRB_flat_file_name bmr17012.str _Entry_type original _Submission_date 2010-06-21 _Accession_date 2010-06-21 _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 Goel Anupam . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 S2_parameters 1 spectral_density_values 1 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 92 "T2 relaxation values" 92 "order parameters" 88 "spectral density values" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-29 update BMRB 'added tags for tau e, f, and s units with values of ps' 2010-09-15 update BMRB 'complete entry citation, etc.' 2010-08-20 update BMRB 'update entry citation' 2010-07-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17010 'Wild Type Tryptophan Repressor' 17013 'mutant A77V Tryptophan Repressor' 17041 'Tryptophan repressor protein in holo-form' 17046 'Tryptophan repressor L75F mutant in holo-form' 17047 'Tryptophan repressor A77V mutant protein in holo-form' stop_ save_ ############################# # Citation for this entry # ############################# save_apo-TrpR_dynamics _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone Amide Dynamics Studies of Apo-L75F-TrpR, a Temperature-Sensitive Mutant of the Tryptophan Repressor Protein (TrpR): Comparison with the (15)N NMR Relaxation Profiles of Wild-Type and A77V Mutant Apo-TrpR Repressors.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20718459 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goel Anupam . . 2 Tripet Brian P. . 3 Tyler Robert C. . 4 Nebert Lucas D. . 5 Copie Valerie . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 37 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8006 _Page_last 8019 _Year 2010 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_apo-L75F-TrpR_NMR_structure _Saveframe_category citation _Citation_full . _Citation_title 'Three-dimensional solution NMR structure of Apo-L75F-TrpR, a temperature-sensitive mutant of the tryptophan repressor protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12356295 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tyler Robert . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 41 _Journal_issue 40 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 11954 _Page_last 11962 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tryptophan apo-repressor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Tryptophan apo-repressor, chain 1' $apo-L75F-TrpR 'Tryptophan apo-repressor, chain 2' $apo-L75F-TrpR stop_ _System_molecular_weight 24710.2 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'homodimer formed by hydrophobic interaction between protomer units' save_ ######################## # Monomeric polymers # ######################## save_apo-L75F-TrpR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common apo-L75F-TrpR _Molecular_mass 12389.1 _Mol_thiol_state 'not present' loop_ _Biological_function 'Loss of repression at/above 42 degree Celsius temperature' 'Regulation of L-Tryptophan expression' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MAQQSPYSAAMAEQRHQEWL RFVDLLKNAYQNDLHLPLLN LMLTPDEREALGTRVRIVEE LLRGEMSQRELKNEFGAGIA TITRGSNSLKAAPVELRQWL EEVLLKSD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLN 4 GLN 5 SER 6 PRO 7 TYR 8 SER 9 ALA 10 ALA 11 MET 12 ALA 13 GLU 14 GLN 15 ARG 16 HIS 17 GLN 18 GLU 19 TRP 20 LEU 21 ARG 22 PHE 23 VAL 24 ASP 25 LEU 26 LEU 27 LYS 28 ASN 29 ALA 30 TYR 31 GLN 32 ASN 33 ASP 34 LEU 35 HIS 36 LEU 37 PRO 38 LEU 39 LEU 40 ASN 41 LEU 42 MET 43 LEU 44 THR 45 PRO 46 ASP 47 GLU 48 ARG 49 GLU 50 ALA 51 LEU 52 GLY 53 THR 54 ARG 55 VAL 56 ARG 57 ILE 58 VAL 59 GLU 60 GLU 61 LEU 62 LEU 63 ARG 64 GLY 65 GLU 66 MET 67 SER 68 GLN 69 ARG 70 GLU 71 LEU 72 LYS 73 ASN 74 GLU 75 PHE 76 GLY 77 ALA 78 GLY 79 ILE 80 ALA 81 THR 82 ILE 83 THR 84 ARG 85 GLY 86 SER 87 ASN 88 SER 89 LEU 90 LYS 91 ALA 92 ALA 93 PRO 94 VAL 95 GLU 96 LEU 97 ARG 98 GLN 99 TRP 100 LEU 101 GLU 102 GLU 103 VAL 104 LEU 105 LEU 106 LYS 107 SER 108 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 17010 apo-TrpR 100.00 108 99.07 99.07 5.04e-70 BMRB 17013 apo-A77V-TrpR 100.00 108 98.15 98.15 2.02e-69 BMRB 17041 TrpR 99.07 113 99.07 99.07 3.98e-69 BMRB 17046 TrpR_L75F 99.07 113 100.00 100.00 3.46e-70 BMRB 17047 TrpR_A77V 99.07 113 98.13 98.13 1.46e-68 BMRB 2040 "trp repressor" 99.07 107 98.13 99.07 1.55e-68 BMRB 2042 "trp repressor" 99.07 107 98.13 99.07 1.55e-68 BMRB 2043 "trp repressor" 99.07 107 98.13 99.07 1.55e-68 BMRB 2074 "trp repressor" 99.07 107 98.13 99.07 1.55e-68 BMRB 2173 "trp repressor" 99.07 107 98.13 99.07 1.55e-68 BMRB 2209 "trp repressor" 99.07 107 98.13 99.07 1.55e-68 BMRB 2764 "trp repressor" 99.07 107 98.13 99.07 1.55e-68 BMRB 441 "trp repressor" 99.07 107 99.07 99.07 3.64e-69 BMRB 442 "trp repressor" 99.07 107 99.07 99.07 3.64e-69 PDB 1CO0 "Nmr Study Of Trp Repressor-Mtr Operator Dna Complex" 99.07 107 99.07 99.07 3.64e-69 PDB 1JHG "Trp Repressor Mutant V58i" 93.52 101 98.02 99.01 1.02e-63 PDB 1MI7 "Crystal Structure Of Domain Swapped Trp Aporepressor In 30%(VV) Isopropanol" 99.07 107 99.07 99.07 3.64e-69 PDB 1RCS "Nmr Study Of Trp Repressor-Operator Dna Complex" 97.22 105 99.05 99.05 1.27e-67 PDB 1TRO "Crystal Structure Of Trp Repressor Operator Complex At Atomic Resolution" 100.00 108 98.15 99.07 2.06e-69 PDB 1TRR "Tandem Binding In Crystals Of A Trp RepressorOPERATOR HALF- Site Complex" 99.07 107 98.13 99.07 1.55e-68 PDB 1WRP "Flexibility Of The Dna-binding Domains Of Trp Repressor" 99.07 107 99.07 99.07 3.64e-69 PDB 1WRS "Nmr Study Of Holo Trp Repressor" 97.22 105 99.05 99.05 1.27e-67 PDB 1WRT "Nmr Study Of Apo Trp Repressor" 97.22 105 99.05 99.05 1.27e-67 PDB 1ZT9 "E. Coli Trp Repressor, Tetragonal Crystal Form" 99.07 107 99.07 99.07 3.64e-69 PDB 2OZ9 "E. Coli Trp Holorepressor, Orthorhombic Crystal Form" 99.07 107 99.07 99.07 3.64e-69 PDB 2XDI "Tryptophan Repressor With L75f Mutation In Its Apo Form (no L-tryptophan Bound)" 99.07 107 100.00 100.00 4.29e-70 PDB 3SSW "E. Coli Trp Aporepressor" 99.07 107 99.07 99.07 3.64e-69 PDB 3SSX "E. Coli Trp Aporeporessor L75f Mutant" 99.07 107 100.00 100.00 4.29e-70 PDB 3WRP "Flexibility Of The Dna-Binding Domains Of Trp Repressor" 100.00 108 99.07 99.07 5.04e-70 DBJ BAB38774 "regulator for trp operon and aroH [Escherichia coli O157:H7 str. Sakai]" 100.00 108 99.07 99.07 5.04e-70 DBJ BAE78382 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli str. K12 substr. W3110]" 100.00 108 99.07 99.07 5.04e-70 DBJ BAG80193 "tryptophan operon repressor [Escherichia coli SE11]" 100.00 108 99.07 99.07 5.04e-70 DBJ BAI28718 "DNA-binding transcriptional repressor TrpR, tryptophan-binding [Escherichia coli O26:H11 str. 11368]" 100.00 108 99.07 99.07 5.04e-70 DBJ BAI33927 "DNA-binding transcriptional repressor TrpR, tryptophan-binding [Escherichia coli O103:H2 str. 12009]" 100.00 108 99.07 99.07 5.04e-70 EMBL CAP78881 "Trp operon repressor [Escherichia coli LF82]" 100.00 108 98.15 99.07 1.57e-69 EMBL CAQ34751 "TrpR transcriptional repressor [Escherichia coli BL21(DE3)]" 100.00 108 99.07 99.07 5.04e-70 EMBL CAQ91905 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia fergusonii ATCC 35469]" 98.15 108 99.06 99.06 2.73e-68 EMBL CAR01357 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli IAI1]" 100.00 108 99.07 99.07 5.04e-70 EMBL CAR06215 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli S88]" 100.00 108 98.15 99.07 1.57e-69 GB AAA72140 "trp operon repressor protein (trpR) [Escherichia coli]" 100.00 108 99.07 99.07 5.04e-70 GB AAA97289 "CG Site No. 68; alternate gene name Rtry [Escherichia coli str. K-12 substr. MG1655]" 100.00 108 99.07 99.07 5.04e-70 GB AAC77346 "transcriptional repressor, tryptophan-binding [Escherichia coli str. K-12 substr. MG1655]" 100.00 108 99.07 99.07 5.04e-70 GB AAG59573 "regulator for trp operon and aroH; trp aporepressor [Escherichia coli O157:H7 str. EDL933]" 100.00 108 99.07 99.07 5.04e-70 GB AAN45839 "regulator for trp operon and aroH; trp aporepressor [Shigella flexneri 2a str. 301]" 100.00 108 99.07 99.07 5.04e-70 REF NP_313378 "Trp operon repressor [Escherichia coli O157:H7 str. Sakai]" 100.00 108 99.07 99.07 5.04e-70 REF NP_418810 "transcriptional repressor, tryptophan-binding [Escherichia coli str. K-12 substr. MG1655]" 100.00 108 99.07 99.07 5.04e-70 REF NP_710132 "Trp operon repressor [Shigella flexneri 2a str. 301]" 100.00 108 99.07 99.07 5.04e-70 REF WP_000068670 "MULTISPECIES: Trp operon repressor [Escherichia]" 100.00 108 98.15 99.07 2.06e-69 REF WP_000068671 "MULTISPECIES: Trp operon repressor [Escherichia]" 100.00 108 97.22 98.15 2.06e-68 SP A1AJW2 "RecName: Full=Trp operon repressor" 100.00 108 98.15 99.07 1.57e-69 SP A7ZVT5 "RecName: Full=Trp operon repressor" 100.00 108 99.07 99.07 5.04e-70 SP A8A8C2 "RecName: Full=Trp operon repressor" 100.00 108 99.07 99.07 5.04e-70 SP B1IS26 "RecName: Full=Trp operon repressor" 100.00 108 99.07 99.07 5.04e-70 SP B1LEK0 "RecName: Full=Trp operon repressor" 99.07 108 97.20 98.13 8.98e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $apo-L75F-TrpR '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 $apo-L75F-TrpR 'recombinant technology' . Escherichia coli . pJPR2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'All samples had the same conditions' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' PMSF 0.1 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' EDTA 1 mM 'natural abundance' $apo-L75F-TrpR 1 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_ModelFree _Saveframe_category software _Name ModelFree _Version . loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task 'data analysis' 'geometry optimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_2D_15N_T1_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T1' _Sample_label $sample_1 save_ save_2D_15N_T2_interleaved_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T2 interleaved' _Sample_label $sample_1 save_ save_2D_15N_{1H}_nOe_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N {1H} nOe' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 50 mM potassium phosphate 500 mM NaCl ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 1 . M pH 5.7 . pH pressure 1 . atm temperature 318 . K stop_ save_ save_15N-T1_apo-L75F-TrpR _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units ms _Mol_system_component_name 'Tryptophan apo-repressor, chain 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 4 GLN N 1093 118.9 2 5 SER N 776.4 34.6 3 7 TYR N 769.9 34.4 4 8 SER N 732.5 42.1 5 9 ALA N 746.5 24.4 6 10 ALA N 779.6 21.8 7 11 MET N 694.3 40.9 8 12 ALA N 753 60.1 9 13 GLU N 760.2 107.8 10 14 GLN N 726.1 55 11 15 ARG N 772.2 16.9 12 16 HIS N 857 33.6 13 17 GLN N 848.3 31.2 14 18 GLU N 797.7 94.1 15 19 TRP N 809.6 28.4 16 20 LEU N 829.6 36.9 17 21 ARG N 812.4 48.2 18 22 PHE N 795.7 169 19 23 VAL N 837.1 6.8 20 24 ASP N 848.8 16.1 21 25 LEU N 765.6 69.5 22 27 LYS N 844.1 55.9 23 28 ASN N 844 8.8 24 29 ALA N 783.4 39 25 30 TYR N 864.2 42.9 26 31 GLN N 807.3 58.7 27 32 ASN N 867.6 72.1 28 33 ASP N 828.7 48 29 34 LEU N 848.3 31.2 30 35 HIS N 801.8 26.6 31 36 LEU N 808.8 14.1 32 38 LEU N 797.3 15.9 33 40 ASN N 749.5 157.4 34 41 LEU N 806.7 43.8 35 42 MET N 830.1 43.1 36 43 LEU N 807.9 62.9 37 44 THR N 893.1 73.4 38 46 ASP N 886.7 65.9 39 47 GLU N 885.9 29.3 40 48 ARG N 903.2 79.5 41 49 GLU N 894.8 93.7 42 50 ALA N 895.1 77.7 43 52 GLY N 831.9 45.3 44 53 THR N 764.4 77.4 45 54 ARG N 833.2 62.3 46 55 VAL N 817.5 210.1 47 56 ARG N 783.2 202 48 58 VAL N 856.1 70 49 59 GLU N 853.9 26.3 50 60 GLU N 875.3 45.5 51 61 LEU N 824.7 80.1 52 62 LEU N 857.1 28.7 53 64 GLY N 754.8 81.3 54 65 GLU N 832 135.6 55 66 MET N 867.3 76.8 56 67 SER N 781.2 97.1 57 68 GLN N 784 20.6 58 69 ARG N 829.1 4.8 59 70 GLU N 783.8 37 60 71 LEU N 786.7 41 61 73 ASN N 826.1 39.6 62 74 GLU N 679.8 19.2 63 75 PHE N 796.3 48.2 64 76 GLY N 847.6 20.6 65 78 GLY N 799.1 24.1 66 79 ILE N 734.8 64.8 67 80 ALA N 747.4 67.6 68 81 THR N 765.6 21.4 69 82 ILE N 840.1 69.5 70 84 ARG N 758.3 44.8 71 85 GLY N 747.5 49.6 72 86 SER N 780.9 79.4 73 88 SER N 795.1 78.4 74 89 LEU N 809.3 36.8 75 90 LYS N 890.3 110.4 76 91 ALA N 822.1 16.8 77 92 ALA N 927.8 65.2 78 94 VAL N 854.2 44.2 79 95 GLU N 788.4 26.9 80 96 LEU N 830.9 77.5 81 97 ARG N 863 78.2 82 98 GLN N 868.6 69.8 83 99 TRP N 871.1 116.7 84 100 LEU N 856.3 59.6 85 101 GLU N 835.9 69 86 102 GLU N 882.7 50.4 87 103 VAL N 880.7 64.5 88 104 LEU N 819.5 12.3 89 105 LEU N 828.1 140.1 90 106 LYS N 807.9 98.5 91 107 SER N 847.3 20.3 92 108 ASP N 1352.8 112.7 stop_ save_ save_heteronuclear_T2_apoL75F _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units ms _Mol_system_component_name 'Tryptophan apo-repressor, chain 1' _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 GLN N 612.9 32.3 . . 2 5 SER N 395.7 21.5 . . 3 7 TYR N 296.4 15.3 . . 4 8 SER N 229 8.9 . . 5 9 ALA N 164.5 6.5 . . 6 10 ALA N 151.8 4.2 . . 7 11 MET N 136.4 3.9 . . 8 12 ALA N 108.6 1.4 . . 9 13 GLU N 101.3 1.1 . . 10 14 GLN N 98.2 2.3 . . 11 15 ARG N 92.7 3.2 . . 12 16 HIS N 71.4 1.2 . . 13 17 GLN N 77.2 1.1 . . 14 18 GLU N 80.4 0.7 . . 15 19 TRP N 75.6 1.8 . . 16 20 LEU N 72.6 2.3 . . 17 21 ARG N 75.3 1.9 . . 18 22 PHE N 76.2 1.9 . . 19 23 VAL N 73.1 1.3 . . 20 24 ASP N 67.1 1 . . 21 25 LEU N 75.1 0.3 . . 22 27 LYS N 61.6 3.3 . . 23 28 ASN N 72 0.8 . . 24 29 ALA N 78.1 1.8 . . 25 30 TYR N 73.1 1.6 . . 26 31 GLN N 75.2 2.5 . . 27 32 ASN N 79.7 1.2 . . 28 33 ASP N 71.4 0.6 . . 29 34 LEU N 77.2 1.1 . . 30 35 HIS N 72.9 2.2 . . 31 36 LEU N 73.1 1.4 . . 32 38 LEU N 73.2 0.2 . . 33 40 ASN N 74.9 0.3 . . 34 41 LEU N 75.8 1.4 . . 35 42 MET N 72.3 3.9 . . 36 43 LEU N 75.2 0.7 . . 37 44 THR N 77.5 0.6 . . 38 46 ASP N 72.1 1.6 . . 39 47 GLU N 68.6 1.5 . . 40 48 ARG N 73.8 0.9 . . 41 49 GLU N 71.1 0.8 . . 42 50 ALA N 71.4 3.3 . . 43 52 GLY N 72.3 2.1 . . 44 53 THR N 77.7 2.9 . . 45 54 ARG N 67.3 0.5 . . 46 55 VAL N 70.6 0.4 . . 47 56 ARG N 69.1 1.9 . . 48 58 VAL N 68.2 1.1 . . 49 59 GLU N 72.4 1.6 . . 50 60 GLU N 65.6 1.8 . . 51 61 LEU N 65 5.1 . . 52 62 LEU N 70.6 1.1 . . 53 64 GLY N 60.3 1.5 . . 54 65 GLU N 85.2 1.3 . . 55 66 MET N 94.1 1.7 . . 56 67 SER N 81.2 4.9 . . 57 68 GLN N 88.3 3.6 . . 58 69 ARG N 82.4 4.5 . . 59 70 GLU N 85.1 0.6 . . 60 71 LEU N 81.8 0.7 . . 61 73 ASN N 80.3 0.3 . . 62 74 GLU N 80.4 1.5 . . 63 75 PHE N 67.2 2.2 . . 64 76 GLY N 81.7 0.7 . . 65 78 GLY N 97.1 4.3 . . 66 79 ILE N 66.4 1.0 . . 67 80 ALA N 87.2 2.0 . . 68 81 THR N 76 1.1 . . 69 82 ILE N 50.6 0.4 . . 70 84 ARG N 90.6 2.5 . . 71 85 GLY N 94.7 1.3 . . 72 86 SER N 77.4 1.7 . . 73 88 SER N 59.3 1.9 . . 74 89 LEU N 68.5 1.6 . . 75 90 LYS N 77.1 4.8 . . 76 91 ALA N 81.7 1.7 . . 77 92 ALA N 80.6 0.4 . . 78 94 VAL N 78.9 2.8 . . 79 95 GLU N 74.1 1.3 . . 80 96 LEU N 76 2.1 . . 81 97 ARG N 77.3 1.4 . . 82 98 GLN N 71.9 0.5 . . 83 99 TRP N 75.4 1.1 . . 84 100 LEU N 74.1 1.3 . . 85 101 GLU N 74.7 0.7 . . 86 102 GLU N 76 0.5 . . 87 103 VAL N 77.7 0.5 . . 88 104 LEU N 79 2.7 . . 89 105 LEU N 79.6 1.5 . . 90 106 LYS N 160.3 4.7 . . 91 107 SER N 407.2 19.5 . . 92 108 ASP N 751.1 135.1 . . stop_ save_ save_het_nOe_apoL75F _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 15N {1H} nOe' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Tryptophan apo-repressor, chain 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 200000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 GLN -1.38 0.06 5 SER -0.65 0.14 7 TYR -0.21 0 8 SER -0.02 0.04 9 ALA 0.15 0.03 10 ALA 0.23 0.02 11 MET 0.32 0.03 12 ALA 0.39 0.03 13 GLU 0.56 0.12 14 GLN 0.51 0.03 15 ARG 0.62 0.05 16 HIS 0.77 0.07 17 GLN 0.77 0.06 18 GLU 0.74 0.06 19 TRP 0.76 0.07 20 LEU 0.82 0.02 21 ARG 0.81 0.04 22 PHE 0.78 0.04 23 VAL 0.85 0.06 24 ASP 0.78 0.03 25 LEU 0.81 0.06 27 LYS 0.82 0.08 28 ASN 0.79 0.03 29 ALA 0.85 0.04 30 TYR 0.79 0.02 31 GLN 0.81 0.04 32 ASN 0.8 0.03 33 ASP 0.83 0.02 34 LEU 0.78 0.05 35 HIS 0.86 0.07 36 LEU 0.76 0.03 38 LEU 0.78 0.04 40 ASN 0.79 0.05 41 LEU 0.79 0.04 42 MET 0.82 0.08 43 LEU 0.77 0.08 44 THR 0.8 0.02 46 ASP 0.82 0.06 47 GLU 0.79 0.02 48 ARG 0.82 0.04 49 GLU 0.78 0.04 50 ALA 0.77 0.04 52 GLY 0.81 0.04 53 THR 0.68 0.09 54 ARG 0.89 0.07 55 VAL 0.77 0.04 56 ARG 0.78 0.02 58 VAL 0.79 0.03 59 GLU 0.78 0.09 60 GLU 0.8 0.09 61 LEU 0.77 0.01 62 LEU 0.82 0.06 64 GLY 0.74 0.05 65 GLU 0.66 0.02 66 MET 0.65 0.05 67 SER 0.62 0.12 68 GLN 0.59 0.07 69 ARG 0.64 0.02 70 GLU 0.65 0.05 71 LEU 0.66 0.03 73 ASN 0.67 0.03 74 GLU 0.65 0.07 75 PHE 0.6 0.05 76 GLY 0.56 0.03 78 GLY 0.6 0.05 79 ILE 0.67 0.10 80 ALA 0.72 0.09 81 THR 0.63 0.02 82 ILE 0.72 0.11 84 ARG 0.6 0.02 85 GLY 0.5 0.04 86 SER 0.45 0.09 88 SER 0.52 0.1 89 LEU 0.62 0.1 90 LYS 0.48 0.2 91 ALA 0.64 0.02 92 ALA 0.68 0.04 94 VAL 0.71 0.06 95 GLU 0.78 0.02 96 LEU 0.79 0.02 97 ARG 0.79 0.06 98 GLN 0.79 0.03 99 TRP 0.78 0.03 100 LEU 0.76 0.04 101 GLU 0.75 0.04 102 GLU 0.72 0.11 103 VAL 0.76 0.03 104 LEU 0.77 0.01 105 LEU 0.7 0.05 106 LYS 0.29 0.09 107 SER -0.38 0.03 108 ASP -1.13 0.12 stop_ save_ save_order_parameter_apoL75F _Saveframe_category S2_parameters _Details . loop_ _Sample_label $sample_1 $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name 'Tryptophan apo-repressor, chain 1' _Tau_e_value_units ps _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 SER N 5 0.08 0.01 670.1 17.7 0.81 0.03 0.10 0.02 . . . . . . 7 TYR N 5 0.14 0.02 889.9 12.9 0.74 0.03 0.19 0.02 . . . . . . 8 SER N 5 0.20 0.01 975.0 46.7 0.77 0.04 0.26 0.03 . . . . . . 9 ALA N 5 0.34 0.02 1024.5 42.2 0.79 0.02 0.43 0.02 . . . . . . 10 ALA N 5 0.38 0.02 1033.6 55.4 0.77 0.02 0.50 0.02 . . . . . . 11 MET N 5 0.42 0.02 1135.2 42.6 0.85 0.03 0.49 0.03 . . . . . . 12 ALA N 5 0.58 0.01 1010.0 130.9 0.87 0.04 0.66 0.04 . . . . . . 13 GLU N 1 0.66 0.01 . . . . 0.66 0.01 . . . . . . 14 GLN N 5 0.65 0.02 1092.6 157.4 0.90 0.04 0.72 0.04 . . . . . . 15 ARG N 5 0.70 0.03 1237.0 368.9 0.87 0.03 0.80 0.03 . . . . . . 16 HIS N 4 0.85 0.04 37.4 18.2 . . 0.85 0.04 . . . . . . 17 GLN N 1 0.88 0.01 . . . . 0.88 0.01 . . . . . . 18 GLU N 2 0.85 0.01 43.8 196.6 . . 0.85 0.01 . . . . . . 19 TRP N 1 0.92 0.02 . . . . 0.92 0.02 . . . . . . 20 LEU N 1 0.93 0.02 . . . . 0.93 0.02 . . . . . . 21 ARG N 1 0.91 0.02 . . . . 0.91 0.02 . . . . . . 22 PHE N 1 0.90 0.02 . . . . 0.90 0.02 . . . . . . 23 VAL N 3 0.90 0.01 . . . . 0.90 0.01 . . . . . . 24 ASP N 3 0.89 0.02 . . . . 0.89 0.02 . . . . . . 25 LEU N 1 0.92 0.01 . . . . 0.92 0.01 . . . . . . 27 LYS N 3 0.89 0.06 . . . . 0.89 0.06 . . . . . . 28 ASN N 3 0.90 0.01 . . . . 0.90 0.01 . . . . . . 29 ALA N 1 0.89 0.02 . . . . 0.89 0.02 . . . . . . 30 TYR N 1 0.93 0.02 . . . . 0.93 0.02 . . . . . . 31 GLN N 1 0.90 0.03 . . . . 0.90 0.03 . . . . . . 32 ASN N 1 0.86 0.01 . . . . 0.86 0.01 . . . . . . 33 ASP N 1 0.96 0.01 . . . . 0.96 0.01 . . . . . . 34 LEU N 1 0.89 0.01 . . . . 0.89 0.01 . . . . . . 35 HIS N 1 0.94 0.02 . . . . 0.94 0.02 . . . . . . 36 LEU N 2 0.93 0.01 32.0 11.3 . . 0.93 0.01 . . . . . . 38 LEU N 1 0.93 0.01 . . . . 0.93 0.01 . . . . . . 40 ASN N 2 0.89 0.01 22.7 1.5 . . 0.89 0.01 . . . . . . 41 LEU N 1 0.90 0.02 . . . . 0.90 0.02 . . . . . . 42 MET N 1 0.93 0.03 . . . . 0.93 0.03 . . . . . . 43 LEU N 1 0.90 0.01 . . . . 0.90 0.01 . . . . . . 44 THR N 1 0.86 0.01 . . . . 0.86 0.01 . . . . . . 46 ASP N 1 0.92 0.02 . . . . 0.92 0.02 . . . . . . 47 GLU N 1 0.94 0.02 . . . . 0.94 0.02 . . . . . . 49 GLU N 1 0.93 0.01 . . . . 0.93 0.01 . . . . . . 50 ALA N 1 0.91 0.04 . . . . 0.91 0.04 . . . . . . 52 GLY N 1 0.92 0.02 . . . . 0.92 0.02 . . . . . . 53 THR N 1 0.87 0.03 . . . . 0.87 0.03 . . . . . . 55 VAL N 1 0.93 0.01 . . . . 0.93 0.01 . . . . . . 56 ARG N 1 0.96 0.02 . . . . 0.96 0.02 . . . . . . 58 VAL N 1 0.95 0.02 . . . . 0.95 0.02 . . . . . . 59 GLU N 1 0.91 0.02 . . . . 0.91 0.02 . . . . . . 60 GLU N 1 0.98 0.02 . . . . 0.98 0.02 . . . . . . 61 LEU N 2 0.98 0.04 213.5 695.7 . . 0.98 0.04 . . . . . . 62 LEU N 1 0.93 0.01 . . . . 0.93 0.01 . . . . . . 65 GLU N 5 0.79 0.02 916.4 424.5 0.88 0.04 0.89 0.06 . . . . . . 66 MET N 1 0.71 0.01 . . . . 0.71 0.01 . . . . . . 67 SER N 1 0.86 0.05 . . . . 0.86 0.05 . . . . . . 68 GLN N 5 0.76 0.02 1042.8 370.6 0.90 0.02 0.84 0.03 . . . . . . 69 ARG N 2 0.89 0.01 76.8 5.5 . . 0.89 0.01 . . . . . . 70 GLU N 5 0.79 0.01 948.0 273.0 0.91 0.02 0.87 0.03 . . . . . . 71 LEU N 2 0.83 0.01 53.6 8.8 . . 0.83 0.01 . . . . . . 73 ASN N 2 0.85 0.01 62.0 9.3 . . 0.85 0.01 . . . . . . 74 GLU N 2 0.79 0.02 1246.1 226.7 . . 0.79 0.02 . . . . . . 75 PHE N 4 0.89 0.04 138.5 221.2 . . 0.89 0.04 . . . . . . 76 GLY N 2 0.84 0.01 80.3 19.0 . . 0.84 0.01 . . . . . . 78 GLY N 5 0.68 0.04 1137.8 445.0 0.84 0.03 0.8 0.03 . . . . . . 79 ILE N 1 1.00 0.01 . . . . 1.00 0.01 . . . . . . 80 ALA N 1 0.76 0.02 . . . . 0.76 0.02 . . . . . . 81 THR N 5 0.89 0.01 583.5 131.7 0.97 0.01 0.92 0.01 . . . . . . 82 ILE N 3 0.90 0.07 . . . . 0.90 0.07 . . . . . . 84 ARG N 5 0.70 0.02 1272.0 196.8 0.89 0.03 0.78 0.03 . . . . . . 85 GLY N 5 0.69 0.01 980.7 125.3 0.91 0.03 0.76 0.04 . . . . . . 86 SER N 2 0.86 0.02 296.2 188.0 . . 0.86 0.02 . . . . . . 88 SER N 4 0.87 0.06 264.4 305.8 . . 0.87 0.06 . . . . . . 89 LEU N 1 0.98 0.02 . . . . 0.98 0.02 . . . . . . 90 LYS N 2 0.86 0.04 64.9 424.9 . . 0.86 0.04 . . . . . . 91 ALA N 5 0.78 0.02 969.0 130.7 0.90 0.01 0.87 0.02 . . . . . . 92 ALA N 1 0.85 0.01 . . . . 0.85 0.01 . . . . . . 94 VAL N 1 0.87 0.02 . . . . 0.87 0.02 . . . . . . 95 GLU N 1 0.93 0.01 . . . . 0.93 0.01 . . . . . . 96 LEU N 1 0.90 0.02 . . . . 0.90 0.02 . . . . . . 97 ARG N 1 0.88 0.02 . . . . 0.88 0.02 . . . . . . 98 GLN N 1 0.95 0.01 . . . . 0.95 0.01 . . . . . . 99 TRP N 1 0.91 0.01 . . . . 0.91 0.01 . . . . . . 100 LEU N 1 0.93 0.02 . . . . 0.93 0.02 . . . . . . 101 GLU N 4 0.88 0.05 41.6 328.8 . . 0.88 0.05 . . . . . . 102 GLU N 2 0.89 0.01 32.8 2.5 . . 0.89 0.01 . . . . . . 103 VAL N 2 0.88 0.01 14.0 4.6 . . 0.88 0.01 . . . . . . 104 LEU N 2 0.90 0.01 22.9 3.6 . . 0.90 0.01 . . . . . . 105 LEU N 1 0.85 0.02 . . . . 0.85 0.02 . . . . . . 106 LYS N 5 0.37 0.02 1054.4 85.4 0.74 0.06 0.49 0.06 . . . . . . 107 SER N 5 0.08 0.01 841.6 14.8 0.68 0.02 0.12 0.01 . . . . . . 108 ASP N 5 0.04 0.02 536.7 19.8 0.51 0.04 0.08 0.04 . . . . . . stop_ _Tau_s_value_units ps save_