data_17010 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Amide relaxation parameters for wild-type Tryptophan Repressor ; _BMRB_accession_number 17010 _BMRB_flat_file_name bmr17010.str _Entry_type original _Submission_date 2010-06-19 _Accession_date 2010-06-19 _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 assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 S2_parameters 1 spectral_density_values 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 85 "13C chemical shifts" 158 "15N chemical shifts" 85 "T1 relaxation values" 72 "T2 relaxation values" 72 "order parameters" 61 "spectral density values" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-29 update BMRB ; exchanged auth atom ID values in the heteronuclear NOE save frame added Tau e, f, and s val_units tags with values of ps in the order parameter save frame ; 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 17012 'mutant L75F 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-TrpR 'Tryptophan apo-repressor, chain 2' $apo-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-TrpR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common apo-TrpR _Molecular_mass 12355.1 _Mol_thiol_state 'not present' loop_ _Biological_function 'Regulation of L-Tryptophan expression' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MAQQSPYSAAMAEQRHQEWL RFVDLLKNAYQNDLHLPLLN LMLTPDEREALGTRVRIVEE LLRGEMSQRELKNELGAGIA 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 LEU 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 2015-09-16 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 17012 apo-L75F-TrpR 100.00 108 99.07 99.07 6.02e-70 BMRB 17013 apo-A77V-TrpR 100.00 108 99.07 99.07 1.02e-69 BMRB 17041 TrpR 99.07 113 100.00 100.00 1.84e-69 BMRB 17046 TrpR_L75F 99.07 113 99.07 99.07 4.03e-69 BMRB 17047 TrpR_A77V 99.07 113 99.07 99.07 7.18e-69 BMRB 2040 "trp repressor" 99.07 107 99.07 100.00 8.17e-69 BMRB 2042 "trp repressor" 99.07 107 99.07 100.00 8.17e-69 BMRB 2043 "trp repressor" 99.07 107 99.07 100.00 8.17e-69 BMRB 2074 "trp repressor" 99.07 107 99.07 100.00 8.17e-69 BMRB 2173 "trp repressor" 99.07 107 99.07 100.00 8.17e-69 BMRB 2209 "trp repressor" 99.07 107 99.07 100.00 8.17e-69 BMRB 2764 "trp repressor" 99.07 107 99.07 100.00 8.17e-69 BMRB 441 "trp repressor" 99.07 107 100.00 100.00 1.92e-69 BMRB 442 "trp repressor" 99.07 107 100.00 100.00 1.92e-69 PDB 1CO0 "Nmr Study Of Trp Repressor-Mtr Operator Dna Complex" 99.07 107 100.00 100.00 1.92e-69 PDB 1JHG "Trp Repressor Mutant V58i" 93.52 101 99.01 100.00 5.73e-64 PDB 1MI7 "Crystal Structure Of Domain Swapped Trp Aporepressor In 30%(VV) Isopropanol" 99.07 107 100.00 100.00 1.92e-69 PDB 1RCS "Nmr Study Of Trp Repressor-Operator Dna Complex" 97.22 105 100.00 100.00 5.97e-68 PDB 1TRO "Crystal Structure Of Trp Repressor Operator Complex At Atomic Resolution" 100.00 108 99.07 100.00 1.04e-69 PDB 1TRR "Tandem Binding In Crystals Of A Trp RepressorOPERATOR HALF- Site Complex" 99.07 107 99.07 100.00 8.17e-69 PDB 1WRP "Flexibility Of The Dna-binding Domains Of Trp Repressor" 99.07 107 100.00 100.00 1.92e-69 PDB 1WRS "Nmr Study Of Holo Trp Repressor" 97.22 105 100.00 100.00 5.97e-68 PDB 1WRT "Nmr Study Of Apo Trp Repressor" 97.22 105 100.00 100.00 5.97e-68 PDB 1ZT9 "E. Coli Trp Repressor, Tetragonal Crystal Form" 99.07 107 100.00 100.00 1.92e-69 PDB 2OZ9 "E. Coli Trp Holorepressor, Orthorhombic Crystal Form" 99.07 107 100.00 100.00 1.92e-69 PDB 2XDI "Tryptophan Repressor With L75f Mutation In Its Apo Form (no L-tryptophan Bound)" 99.07 107 99.07 99.07 4.29e-69 PDB 3SSW "E. Coli Trp Aporepressor" 99.07 107 100.00 100.00 1.92e-69 PDB 3SSX "E. Coli Trp Aporeporessor L75f Mutant" 99.07 107 99.07 99.07 4.29e-69 PDB 3WRP "Flexibility Of The Dna-Binding Domains Of Trp Repressor" 100.00 108 100.00 100.00 2.54e-70 DBJ BAB38774 "regulator for trp operon and aroH [Escherichia coli O157:H7 str. Sakai]" 100.00 108 100.00 100.00 2.54e-70 DBJ BAE78382 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli str. K12 substr. W3110]" 100.00 108 100.00 100.00 2.54e-70 DBJ BAG80193 "tryptophan operon repressor [Escherichia coli SE11]" 100.00 108 100.00 100.00 2.54e-70 DBJ BAI28718 "DNA-binding transcriptional repressor TrpR, tryptophan-binding [Escherichia coli O26:H11 str. 11368]" 100.00 108 100.00 100.00 2.54e-70 DBJ BAI33927 "DNA-binding transcriptional repressor TrpR, tryptophan-binding [Escherichia coli O103:H2 str. 12009]" 100.00 108 100.00 100.00 2.54e-70 EMBL CAP78881 "Trp operon repressor [Escherichia coli LF82]" 100.00 108 99.07 100.00 7.73e-70 EMBL CAQ34751 "TrpR transcriptional repressor [Escherichia coli BL21(DE3)]" 100.00 108 100.00 100.00 2.54e-70 EMBL CAQ91905 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia fergusonii ATCC 35469]" 98.15 108 100.00 100.00 1.41e-68 EMBL CAR01357 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli IAI1]" 100.00 108 100.00 100.00 2.54e-70 EMBL CAR06215 "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli S88]" 100.00 108 99.07 100.00 7.73e-70 GB AAA72134 "tryptophan repressor [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 108 97.22 99.07 1.00e-68 GB AAA72140 "trp operon repressor protein (trpR) [Escherichia coli]" 100.00 108 100.00 100.00 2.54e-70 GB AAA97289 "CG Site No. 68; alternate gene name Rtry [Escherichia coli str. K-12 substr. MG1655]" 100.00 108 100.00 100.00 2.54e-70 GB AAC77346 "transcriptional repressor, tryptophan-binding [Escherichia coli str. K-12 substr. MG1655]" 100.00 108 100.00 100.00 2.54e-70 GB AAG59573 "regulator for trp operon and aroH; trp aporepressor [Escherichia coli O157:H7 str. EDL933]" 100.00 108 100.00 100.00 2.54e-70 REF NP_313378 "Trp operon repressor [Escherichia coli O157:H7 str. Sakai]" 100.00 108 100.00 100.00 2.54e-70 REF NP_418810 "transcriptional repressor, tryptophan-binding [Escherichia coli str. K-12 substr. MG1655]" 100.00 108 100.00 100.00 2.54e-70 REF NP_710132 "Trp operon repressor [Shigella flexneri 2a str. 301]" 100.00 108 100.00 100.00 2.54e-70 REF WP_000068670 "MULTISPECIES: Trp operon repressor [Escherichia]" 100.00 108 99.07 100.00 1.04e-69 REF WP_000068671 "MULTISPECIES: Trp operon repressor [Escherichia]" 100.00 108 98.15 99.07 1.08e-68 SP A1AJW2 "RecName: Full=Trp operon repressor" 100.00 108 99.07 100.00 7.73e-70 SP A7ZVT5 "RecName: Full=Trp operon repressor" 100.00 108 100.00 100.00 2.54e-70 SP A8A8C2 "RecName: Full=Trp operon repressor" 100.00 108 100.00 100.00 2.54e-70 SP B1IS26 "RecName: Full=Trp operon repressor" 100.00 108 100.00 100.00 2.54e-70 SP B1LEK0 "RecName: Full=Trp operon repressor" 99.07 108 98.13 99.07 4.47e-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-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-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-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_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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_15N_T1_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T1' _Sample_label $sample_1 save_ save_2D_15N_T2_interleaved_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T2 interleaved' _Sample_label $sample_1 save_ save_2D_15N_{1H}_nOe_7 _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_ #################### # 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' 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 'Tryptophan apo-repressor, chain 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 3 3 GLN CA C 56.41 0.14 1 2 3 3 GLN CB C 30.28 0.02 1 3 4 4 GLN H H 8.46 0.01 1 4 4 4 GLN CA C 55.89 0.11 1 5 4 4 GLN CB C 30.11 0.22 1 6 4 4 GLN N N 122.08 0.01 1 7 5 5 SER H H 8.36 0.01 1 8 5 5 SER CA C 56.17 0.01 1 9 5 5 SER CB C 63.75 0.01 1 10 5 5 SER N N 118.28 0.01 1 11 7 7 TYR H H 7.93 0.01 1 12 7 7 TYR CA C 57.88 0.01 1 13 7 7 TYR CB C 38.82 0.01 1 14 7 7 TYR N N 119.08 0.01 1 15 8 8 SER H H 7.91 0.01 1 16 8 8 SER CA C 58.54 0.01 1 17 8 8 SER CB C 64.07 0.01 1 18 8 8 SER N N 116.98 0.01 1 19 9 9 ALA H H 8.32 0.01 1 20 9 9 ALA CA C 53.94 0.01 1 21 9 9 ALA CB C 19.05 0.01 1 22 9 9 ALA N N 126.28 0.01 1 23 10 10 ALA H H 8.09 0.01 1 24 10 10 ALA CA C 54.22 0.01 1 25 10 10 ALA CB C 19.23 0.01 1 26 10 10 ALA N N 121.78 0.01 1 27 11 11 MET H H 7.99 0.01 1 28 11 11 MET CA C 56.86 0.01 1 29 11 11 MET CB C 32.72 0.01 1 30 11 11 MET N N 118.38 0.01 1 31 12 12 ALA H H 8.11 0.01 1 32 12 12 ALA CA C 54.63 0.01 1 33 12 12 ALA CB C 18.91 0.01 1 34 12 12 ALA N N 123.18 0.01 1 35 13 13 GLU H H 8.20 0.01 1 36 13 13 GLU CA C 58.52 0.01 1 37 13 13 GLU CB C 29.69 0.01 1 38 13 13 GLU N N 119.38 0.01 1 39 14 14 GLN H H 8.15 0.01 1 40 14 14 GLN CA C 58.37 0.01 1 41 14 14 GLN CB C 28.37 0.01 1 42 14 14 GLN N N 120.58 0.01 1 43 15 15 ARG H H 8.29 0.01 1 44 15 15 ARG CA C 58.32 0.01 1 45 15 15 ARG CB C 30.52 0.01 1 46 15 15 ARG N N 118.28 0.01 1 47 16 16 HIS CA C 56.39 0.03 1 48 16 16 HIS CB C 30.00 0.12 1 49 17 17 GLN H H 8.36 0.01 1 50 17 17 GLN CA C 59.25 0.01 1 51 17 17 GLN CB C 28.32 0.01 1 52 17 17 GLN N N 118.28 0.01 1 53 18 18 GLU H H 8.44 0.01 1 54 18 18 GLU CB C 27.78 0.01 1 55 18 18 GLU N N 120.18 0.02 1 56 19 19 TRP H H 8.11 0.01 1 57 19 19 TRP CA C 59.37 0.01 1 58 19 19 TRP CB C 29.57 0.01 1 59 19 19 TRP N N 122.08 0.01 1 60 20 20 LEU H H 8.01 0.01 1 61 20 20 LEU CB C 29.74 0.01 1 62 20 20 LEU N N 117.28 0.01 1 63 22 22 PHE H H 7.87 0.01 1 64 22 22 PHE CA C 62.06 0.01 1 65 22 22 PHE CB C 37.68 0.01 1 66 22 22 PHE N N 120.58 0.01 1 67 23 23 VAL H H 7.85 0.01 1 68 23 23 VAL N N 119.38 0.01 1 69 24 24 ASP H H 8.09 0.01 1 70 24 24 ASP CA C 57.83 0.01 1 71 24 24 ASP CB C 41.66 0.01 1 72 24 24 ASP N N 121.38 0.01 1 73 25 25 LEU H H 8.18 0.01 1 74 25 25 LEU CA C 54.29 0.01 1 75 25 25 LEU CB C 43.00 0.01 1 76 25 25 LEU N N 124.08 0.01 1 77 26 26 LEU H H 8.26 0.01 1 78 26 26 LEU CA C 57.52 0.01 1 79 26 26 LEU CB C 40.51 0.01 1 80 26 26 LEU N N 119.38 0.04 1 81 27 27 LYS H H 7.53 0.01 1 82 27 27 LYS CA C 60.06 0.01 1 83 27 27 LYS CB C 32.40 0.01 1 84 27 27 LYS N N 120.58 0.01 1 85 28 28 ASN H H 7.75 0.01 1 86 28 28 ASN CA C 56.12 0.01 1 87 28 28 ASN CB C 39.17 0.01 1 88 28 28 ASN N N 116.68 0.01 1 89 29 29 ALA H H 8.94 0.01 1 90 29 29 ALA CA C 55.43 0.01 1 91 29 29 ALA CB C 17.71 0.01 1 92 29 29 ALA N N 126.18 0.02 1 93 30 30 TYR H H 8.46 0.01 1 94 30 30 TYR CA C 61.13 0.01 1 95 30 30 TYR CB C 38.26 0.01 1 96 30 30 TYR N N 119.18 0.01 1 97 31 31 GLN H H 7.45 0.01 1 98 31 31 GLN CA C 58.20 0.01 1 99 31 31 GLN CB C 28.73 0.01 1 100 31 31 GLN N N 117.28 0.01 1 101 32 32 ASN H H 7.35 0.01 1 102 32 32 ASN CA C 53.36 0.01 1 103 32 32 ASN CB C 40.36 0.01 1 104 32 32 ASN N N 115.48 0.02 1 105 33 33 ASP H H 7.94 0.01 1 106 33 33 ASP CA C 56.42 0.01 1 107 33 33 ASP CB C 39.56 0.01 1 108 33 33 ASP N N 117.38 0.01 1 109 34 34 LEU H H 8.32 0.01 1 110 34 34 LEU CA C 53.75 0.01 1 111 34 34 LEU CB C 43.74 0.01 1 112 34 34 LEU N N 117.68 0.01 1 113 35 35 HIS H H 9.03 0.01 1 114 35 35 HIS CA C 59.57 0.01 1 115 35 35 HIS CB C 28.76 0.01 1 116 35 35 HIS N N 120.68 0.02 1 117 36 36 LEU H H 7.39 0.01 1 118 36 36 LEU CA C 59.52 0.01 1 119 36 36 LEU CB C 38.02 0.01 1 120 36 36 LEU N N 119.38 0.02 1 121 38 38 LEU H H 7.94 0.01 1 122 38 38 LEU CA C 58.15 0.01 1 123 38 38 LEU CB C 42.17 0.01 1 124 38 38 LEU N N 119.58 0.01 1 125 39 39 LEU H H 8.90 0.01 1 126 39 39 LEU CA C 58.58 0.01 1 127 39 39 LEU CB C 42.05 0.01 1 128 39 39 LEU N N 120.48 0.04 1 129 40 40 ASN H H 8.20 0.01 1 130 40 40 ASN CA C 54.80 0.01 1 131 40 40 ASN CB C 38.24 0.01 1 132 40 40 ASN N N 116.78 0.01 1 133 41 41 LEU H H 7.53 0.01 1 134 41 41 LEU CA C 57.47 0.01 1 135 41 41 LEU CB C 43.05 0.01 1 136 41 41 LEU N N 119.28 0.01 1 137 42 42 MET H H 8.10 0.01 1 138 42 42 MET CA C 56.12 0.01 1 139 42 42 MET CB C 33.55 0.01 1 140 42 42 MET N N 113.58 0.03 1 141 43 43 LEU H H 7.83 0.01 1 142 43 43 LEU CA C 53.66 0.01 1 143 43 43 LEU CB C 44.91 0.01 1 144 43 43 LEU N N 117.68 0.01 1 145 46 46 ASP H H 8.07 0.01 1 146 46 46 ASP CA C 57.08 0.01 1 147 46 46 ASP CB C 40.46 0.01 1 148 46 46 ASP N N 114.68 0.01 1 149 47 47 GLU H H 7.57 0.01 1 150 47 47 GLU CA C 59.18 0.01 1 151 47 47 GLU CB C 29.91 0.01 1 152 47 47 GLU N N 122.68 0.01 1 153 48 48 ARG H H 7.87 0.01 1 154 48 48 ARG CA C 60.40 0.01 1 155 48 48 ARG CB C 30.69 0.01 1 156 48 48 ARG N N 118.08 0.01 1 157 49 49 GLU H H 7.85 0.01 1 158 49 49 GLU N N 117.48 0.01 1 159 50 50 ALA H H 7.95 0.01 1 160 50 50 ALA CA C 55.56 0.01 1 161 50 50 ALA CB C 17.93 0.01 1 162 50 50 ALA N N 122.08 0.01 1 163 51 51 LEU H H 8.09 0.01 1 164 51 51 LEU CA C 58.76 0.01 1 165 51 51 LEU CB C 41.07 0.01 1 166 51 51 LEU N N 119.28 0.01 1 167 52 52 GLY H H 8.24 0.01 1 168 52 52 GLY CA C 47.47 0.01 1 169 52 52 GLY N N 104.78 0.01 1 170 54 54 ARG H H 8.56 0.01 1 171 54 54 ARG CA C 60.40 0.01 1 172 54 54 ARG CB C 30.59 0.01 1 173 54 54 ARG N N 121.08 0.01 1 174 55 55 VAL H H 7.86 0.01 1 175 55 55 VAL CA C 67.14 0.01 1 176 55 55 VAL CB C 31.57 0.01 1 177 55 55 VAL N N 119.08 0.04 1 178 56 56 ARG H H 7.26 0.01 1 179 56 56 ARG CA C 58.71 0.01 1 180 56 56 ARG CB C 29.20 0.01 1 181 56 56 ARG N N 119.58 0.01 1 182 58 58 VAL H H 8.08 0.01 1 183 58 58 VAL N N 119.08 0.01 1 184 59 59 GLU H H 8.46 0.01 1 185 59 59 GLU N N 119.48 0.30 1 186 60 60 GLU H H 8.25 0.01 1 187 60 60 GLU CA C 58.54 0.01 1 188 60 60 GLU CB C 29.10 0.01 1 189 60 60 GLU N N 116.18 0.04 1 190 61 61 LEU H H 8.79 0.01 1 191 61 61 LEU CA C 57.61 0.01 1 192 61 61 LEU CB C 42.07 0.01 1 193 61 61 LEU N N 122.88 0.03 1 194 62 62 LEU H H 8.30 0.01 1 195 62 62 LEU CA C 57.66 0.01 1 196 62 62 LEU CB C 42.47 0.01 1 197 62 62 LEU N N 119.68 0.01 1 198 63 63 ARG H H 8.25 0.01 1 199 63 63 ARG CA C 59.15 0.01 1 200 63 63 ARG CB C 30.71 0.01 1 201 63 63 ARG N N 118.68 0.01 1 202 64 64 GLY H H 7.77 0.01 1 203 64 64 GLY CA C 46.71 0.01 1 204 64 64 GLY N N 104.48 0.02 1 205 65 65 GLU CA C 57.51 0.11 1 206 65 65 GLU CB C 30.98 0.12 1 207 66 66 MET H H 8.43 0.01 1 208 66 66 MET CA C 56.12 0.01 1 209 66 66 MET CB C 34.43 0.01 1 210 66 66 MET N N 119.28 0.01 1 211 67 67 SER H H 8.48 0.01 1 212 67 67 SER CA C 57.96 0.01 1 213 67 67 SER CB C 65.14 0.01 1 214 67 67 SER N N 117.38 0.01 1 215 68 68 GLN H H 8.58 0.01 1 216 68 68 GLN N N 120.68 0.01 1 217 69 69 ARG H H 8.11 0.01 1 218 69 69 ARG CA C 58.59 0.01 1 219 69 69 ARG N N 118.88 0.01 1 220 70 70 GLU H H 7.86 0.01 1 221 70 70 GLU CA C 57.76 0.01 1 222 70 70 GLU CB C 30.25 0.01 1 223 70 70 GLU N N 119.68 0.01 1 224 71 71 LEU H H 8.21 0.01 1 225 71 71 LEU CA C 56.91 0.01 1 226 71 71 LEU CB C 42.54 0.01 1 227 71 71 LEU N N 121.38 0.01 1 228 72 72 LYS CA C 58.13 0.05 1 229 72 72 LYS CB C 32.79 0.12 1 230 73 73 ASN H H 8.02 0.01 1 231 73 73 ASN CA C 54.96 0.01 1 232 73 73 ASN CB C 39.02 0.01 1 233 73 73 ASN N N 117.58 0.12 1 234 76 76 GLY H H 7.96 0.01 1 235 76 76 GLY CA C 46.28 0.01 1 236 76 76 GLY N N 108.28 0.01 1 237 77 77 ALA H H 7.51 0.01 1 238 77 77 ALA CA C 51.92 0.01 1 239 77 77 ALA CB C 20.21 0.01 1 240 77 77 ALA N N 121.98 0.01 1 241 78 78 GLY H H 8.34 0.01 1 242 78 78 GLY CA C 45.37 0.01 1 243 78 78 GLY N N 106.78 0.05 1 244 82 82 ILE H H 7.89 0.01 1 245 82 82 ILE CA C 55.34 0.01 1 246 82 82 ILE CB C 29.54 0.01 1 247 82 82 ILE N N 122.28 0.01 1 248 85 85 GLY H H 8.20 0.01 1 249 85 85 GLY CA C 46.75 0.28 1 250 85 85 GLY N N 108.48 0.01 1 251 86 86 SER H H 8.35 0.01 1 252 86 86 SER CA C 60.99 0.01 1 253 86 86 SER CB C 63.58 0.01 1 254 86 86 SER N N 116.18 0.01 1 255 87 87 ASN H H 8.47 0.01 1 256 87 87 ASN N N 119.38 0.01 1 257 89 89 LEU H H 8.28 0.01 1 258 89 89 LEU CA C 57.71 0.01 1 259 89 89 LEU CB C 42.03 0.01 1 260 89 89 LEU N N 123.38 0.01 1 261 90 90 LYS H H 7.84 0.01 1 262 90 90 LYS CA C 58.89 0.01 1 263 90 90 LYS CB C 32.55 0.01 1 264 90 90 LYS N N 118.38 0.01 1 265 91 91 ALA H H 7.34 0.01 1 266 91 91 ALA CA C 51.95 0.01 1 267 91 91 ALA CB C 19.60 0.01 1 268 91 91 ALA N N 118.78 0.01 1 269 92 92 ALA H H 7.40 0.01 1 270 92 92 ALA CA C 50.48 0.01 1 271 92 92 ALA CB C 17.84 0.01 1 272 92 92 ALA N N 122.98 0.01 1 273 94 94 VAL H H 8.80 0.01 1 274 94 94 VAL CA C 66.51 0.01 1 275 94 94 VAL CB C 31.75 0.01 1 276 94 94 VAL N N 125.08 0.01 1 277 95 95 GLU H H 9.67 0.01 1 278 95 95 GLU CA C 60.08 0.01 1 279 95 95 GLU CB C 28.56 0.01 1 280 95 95 GLU N N 119.08 0.04 1 281 96 96 LEU H H 7.28 0.01 1 282 96 96 LEU CA C 57.47 0.01 1 283 96 96 LEU CB C 42.27 0.01 1 284 96 96 LEU N N 117.48 0.03 1 285 97 97 ARG H H 7.99 0.01 1 286 97 97 ARG CA C 59.84 0.01 1 287 97 97 ARG CB C 32.57 0.01 1 288 97 97 ARG N N 119.88 0.01 1 289 98 98 GLN H H 8.70 0.01 1 290 98 98 GLN CA C 59.16 0.01 1 291 98 98 GLN CB C 28.63 0.01 1 292 98 98 GLN N N 116.18 0.02 1 293 99 99 TRP H H 7.51 0.01 1 294 99 99 TRP CA C 61.92 0.01 1 295 99 99 TRP CB C 28.88 0.01 1 296 99 99 TRP N N 121.28 0.01 1 297 100 100 LEU H H 8.83 0.01 1 298 100 100 LEU CA C 57.69 0.01 1 299 100 100 LEU CB C 42.81 0.01 1 300 100 100 LEU N N 117.48 0.06 1 301 102 102 GLU H H 7.44 0.01 1 302 102 102 GLU CA C 59.42 0.01 1 303 102 102 GLU CB C 28.59 0.01 1 304 102 102 GLU N N 118.08 0.01 1 305 103 103 VAL H H 7.93 0.01 1 306 103 103 VAL CA C 64.50 0.01 1 307 103 103 VAL CB C 32.35 0.01 1 308 103 103 VAL N N 113.28 0.01 1 309 104 104 LEU H H 8.32 0.01 1 310 104 104 LEU CA C 56.17 0.01 1 311 104 104 LEU CB C 42.93 0.01 1 312 104 104 LEU N N 117.48 0.01 1 313 105 105 LEU H H 7.11 0.01 1 314 105 105 LEU CA C 55.39 0.31 1 315 105 105 LEU CB C 41.51 0.12 1 316 105 105 LEU N N 115.48 0.01 1 317 106 106 LYS H H 7.22 0.01 1 318 106 106 LYS CA C 56.44 0.01 1 319 106 106 LYS CB C 32.84 0.01 1 320 106 106 LYS N N 119.38 0.11 1 321 107 107 SER H H 8.10 0.01 1 322 107 107 SER CA C 58.11 0.01 1 323 107 107 SER CB C 64.36 0.01 1 324 107 107 SER N N 117.18 0.01 1 325 108 108 ASP H H 7.94 0.01 1 326 108 108 ASP CA C 55.83 0.01 1 327 108 108 ASP CB C 42.20 0.01 1 328 108 108 ASP N N 127.68 0.01 1 stop_ save_ save_15N-T1_apo-WT-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 1544.3 438.4 2 7 TYR N 790 28.8 3 9 ALA N 424.2 93.5 4 11 MET N 437.6 427 5 12 ALA N 1101.3 580.6 6 14 GLN N 823.2 94.8 7 17 GLN N 813.6 157.9 8 18 GLU N 765 95.6 9 19 TRP N 789.1 40.3 10 20 LEU N 818.5 77.5 11 22 PHE N 904.6 272.1 12 23 VAL N 812.4 47.8 13 25 LEU N 825.2 90.1 14 26 LEU N 845.4 39.5 15 27 LYS N 843.5 172.4 16 28 ASN N 816.5 95.5 17 29 ALA N 782.8 48.4 18 30 TYR N 829.1 73.5 19 31 GLN N 874.4 104.7 20 32 ASN N 859.4 48.7 21 33 ASP N 770.2 6.6 22 34 LEU N 808.5 46.3 23 35 HIS N 799 59.7 24 36 LEU N 816 38 25 38 LEU N 854.4 124.8 26 39 LEU N 796.8 106.4 27 40 ASN N 821.5 191.3 28 41 LEU N 830.1 71.7 29 42 MET N 810 172.9 30 43 LEU N 887.4 88.5 31 46 ASP N 875.6 38.5 32 47 GLU N 917.4 69.7 33 48 ARG N 861.5 37.4 34 49 GLU N 849.7 85.2 35 50 ALA N 879 124 36 51 LEU N 886.7 140.3 37 52 GLY N 847.7 105.5 38 54 ARG N 851.1 38.2 39 55 VAL N 776.7 65.3 40 58 VAL N 855.7 198.3 41 60 GLU N 853.2 92.4 42 61 LEU N 866.2 141.4 43 63 ARG N 841.1 46.1 44 64 GLY N 864.6 142.4 45 67 SER N 910.7 222.1 46 68 GLN N 702.2 124.4 47 69 ARG N 770.6 66.9 48 71 LEU N 744.3 26.1 49 76 GLY N 882.2 164.1 50 78 GLY N 823.1 37.9 51 82 ILE N 806.1 147.9 52 85 GLY N 785.1 217.7 53 86 SER N 713.1 86.3 54 87 ASN N 700.3 46.8 55 89 LEU N 752.1 120.7 56 90 LYS N 774.1 88.7 57 91 ALA N 856.1 181.6 58 92 ALA N 901.7 118.3 59 94 VAL N 783 32.2 60 95 GLU N 864.2 192.5 61 96 LEU N 826.3 143.2 62 97 ARG N 798.2 73.3 63 98 GLN N 835.3 91.6 64 99 TRP N 806.4 93.3 65 100 LEU N 791 47.2 66 102 GLU N 980 170 67 103 VAL N 815 52.7 68 104 LEU N 767.2 37.9 69 105 LEU N 887.9 118.8 70 106 LYS N 802.8 92.2 71 107 SER N 827.9 20.7 72 108 ASP N 1369.5 143.4 stop_ save_ save_heteronuclear_T2_apoWT _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 989.3 740 . . 2 7 TYR N 234.3 93.5 . . 3 9 ALA N 166.5 22.2 . . 4 11 MET N 117.8 23.7 . . 5 12 ALA N 116.7 14.5 . . 6 14 GLN N 119 45.3 . . 7 17 GLN N 83.4 9.3 . . 8 18 GLU N 86.6 10.1 . . 9 19 TRP N 80.2 8.3 . . 10 20 LEU N 76.2 4.6 . . 11 22 PHE N 77.1 5.8 . . 12 23 VAL N 75.7 6.3 . . 13 25 LEU N 77.6 5.7 . . 14 26 LEU N 75.1 3.8 . . 15 27 LYS N 56.1 2.6 . . 16 28 ASN N 73.1 6.5 . . 17 29 ALA N 78.4 3.5 . . 18 30 TYR N 72.6 6.7 . . 19 31 GLN N 77.9 8.6 . . 20 32 ASN N 79.7 5.8 . . 21 33 ASP N 77.5 10.1 . . 22 34 LEU N 81.7 7.2 . . 23 35 HIS N 73.3 3.9 . . 24 36 LEU N 76 4.3 . . 25 38 LEU N 79.1 3.2 . . 26 39 LEU N 72.4 3.7 . . 27 40 ASN N 71.3 6.5 . . 28 41 LEU N 78.1 5.3 . . 29 42 MET N 51.4 53.1 . . 30 43 LEU N 71.3 3.6 . . 31 46 ASP N 71.5 4.3 . . 32 47 GLU N 71.6 5.2 . . 33 48 ARG N 75.6 5.8 . . 34 49 GLU N 70.3 1.6 . . 35 50 ALA N 70.7 4.9 . . 36 51 LEU N 72.2 5.5 . . 37 52 GLY N 73.6 3.9 . . 38 54 ARG N 72.2 9.6 . . 39 55 VAL N 75.4 6.4 . . 40 58 VAL N 67.8 3.6 . . 41 60 GLU N 54.4 1.4 . . 42 61 LEU N 56.5 11.5 . . 43 63 ARG N 73.2 4.4 . . 44 64 GLY N 46.7 1.4 . . 45 67 SER N 80.8 5.1 . . 46 68 GLN N 90.6 10.9 . . 47 69 ARG N 78.5 5.2 . . 48 71 LEU N 95.9 5.6 . . 49 76 GLY N 100.8 8.2 . . 50 78 GLY N 109.2 9.9 . . 51 82 ILE N 62.3 4.6 . . 52 85 GLY N 75.7 2.7 . . 53 86 SER N 82.5 4.4 . . 54 87 ASN N 81.8 9.3 . . 55 89 LEU N 71.8 4.5 . . 56 90 LYS N 76.8 1.5 . . 57 91 ALA N 78.8 5.7 . . 58 92 ALA N 77.3 2.5 . . 59 94 VAL N 81.3 6 . . 60 95 GLU N 75.9 8.3 . . 61 96 LEU N 77.1 5.5 . . 62 97 ARG N 76.2 5.5 . . 63 98 GLN N 74.9 8.3 . . 64 99 TRP N 77.2 6.4 . . 65 100 LEU N 76.3 5.9 . . 66 102 GLU N 79.6 6.9 . . 67 103 VAL N 82.4 7.4 . . 68 104 LEU N 81.9 7.4 . . 69 105 LEU N 81 6.2 . . 70 106 LYS N 150.5 15.8 . . 71 107 SER N 387.4 35.6 . . 72 108 ASP N 649.6 132.4 . . stop_ save_ save_het_nOe_apoWT _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 -2.15 0.83 7 TYR -0.24 0.10 9 ALA -0.75 1.06 11 MET 0.41 0.12 12 ALA 0.39 0.02 14 GLN 0.6 0.24 17 GLN 0.61 0.05 18 GLU 0.71 0.1 19 TRP 0.79 0.06 20 LEU 0.78 0.02 22 PHE 0.77 0.06 23 VAL 0.82 0.07 25 LEU 0.8 0.04 26 LEU 0.79 0.01 27 LYS 0.79 0.08 28 ASN 0.81 0.04 29 ALA 0.78 0.05 30 TYR 0.81 0.04 31 GLN 0.81 0.07 32 ASN 0.79 0.06 33 ASP 0.75 0.08 34 LEU 0.79 0.04 35 HIS 0.87 0.05 36 LEU 0.8 0.07 38 LEU 0.73 0.06 39 LEU 0.84 0.02 40 ASN 0.8 0.07 41 LEU 0.85 0.04 42 MET 0.83 0.09 43 LEU 0.81 0.03 46 ASP 0.77 0.06 47 GLU 0.81 0.06 48 ARG 0.83 0.05 49 GLU 0.82 0.07 50 ALA 0.84 0.05 51 LEU 0.8 0.11 52 GLY 0.79 0.03 54 ARG 0.8 0.05 55 VAL 0.82 0.03 58 VAL 0.85 0.11 60 GLU 0.78 0.01 61 LEU 0.77 0.05 63 ARG 0.75 0.05 64 GLY 0.72 0.06 67 SER 0.77 0.12 68 GLN 0.63 0.06 69 ARG 0.58 0.06 71 LEU 0.52 0.05 76 GLY 0.46 0.03 78 GLY 0.45 0.02 82 ILE 0.66 0.01 85 GLY 0.63 0.06 86 SER 0.68 0.05 87 ASN 0.65 0.04 89 LEU 0.71 0.06 90 LYS 0.74 0.04 91 ALA 0.74 0.07 92 ALA 0.72 0.01 94 VAL 0.71 0.05 95 GLU 0.77 0.01 96 LEU 0.77 0.01 97 ARG 0.81 0.03 98 GLN 0.8 0.06 99 TRP 0.77 0.04 100 LEU 0.8 0.05 102 GLU 0.76 0.02 103 VAL 0.74 0.03 104 LEU 0.73 0.04 105 LEU 0.73 0.08 106 LYS 0.3 0.05 107 SER -0.37 0.02 108 ASP -1.21 0.01 stop_ save_ save_order_parameter_apoWT _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 12 ALA N 2 0.56 0.09 1200.1 376.9 . . 0.56 0.09 . . . . . . 14 GLN N 1 0.82 0.10 . . . . 0.82 0.10 . . . . . . 17 GLN N 2 0.85 0.07 70.4 476.3 . . 0.85 0.07 . . . . . . 18 GLU N 1 0.87 0.08 . . . . 0.87 0.08 . . . . . . 19 TRP N 1 0.92 0.04 . . . . 0.92 0.04 . . . . . . 20 LEU N 1 0.91 0.04 . . . . 0.91 0.04 . . . . . . 22 PHE N 1 0.91 0.06 . . . . 0.91 0.06 . . . . . . 23 VAL N 1 0.91 0.04 . . . . 0.91 0.04 . . . . . . 25 LEU N 1 0.9 0.05 . . . . 0.9 0.05 . . . . . . 26 LEU N 2 0.89 0.03 14.7 8.7 . . 0.89 0.03 . . . . . . 28 ASN N 1 0.94 0.05 . . . . 0.94 0.05 . . . . . . 29 ALA N 1 0.91 0.03 . . . . 0.91 0.03 . . . . . . 30 TYR N 1 0.93 0.06 . . . . 0.93 0.06 . . . . . . 31 GLN N 1 0.88 0.07 . . . . 0.88 0.07 . . . . . . 32 ASN N 1 0.88 0.04 . . . . 0.88 0.04 . . . . . . 34 LEU N 1 0.89 0.04 . . . . 0.89 0.04 . . . . . . 35 HIS N 1 0.93 0.04 . . . . 0.93 0.04 . . . . . . 36 LEU N 1 0.91 0.03 . . . . 0.91 0.03 . . . . . . 38 LEU N 1 0.88 0.04 . . . . 0.88 0.04 . . . . . . 39 LEU N 1 0.97 0.04 . . . . 0.97 0.04 . . . . . . 40 ASN N 1 0.97 0.06 . . . . 0.97 0.06 . . . . . . 41 LEU N 1 0.90 0.05 . . . . 0.90 0.05 . . . . . . 43 LEU N 1 0.92 0.04 . . . . 0.92 0.04 . . . . . . 46 ASP N 1 0.9 0.03 . . . . 0.9 0.03 . . . . . . 47 GLU N 1 0.89 0.05 . . . . 0.89 0.05 . . . . . . 48 ARG N 1 0.89 0.03 . . . . 0.89 0.03 . . . . . . 49 GLU N 1 0.95 0.02 . . . . 0.95 0.02 . . . . . . 50 ALA N 1 0.93 0.05 . . . . 0.93 0.05 . . . . . . 51 LEU N 1 0.94 0.06 . . . . 0.94 0.06 . . . . . . 52 GLY N 1 0.93 0.04 . . . . 0.93 0.04 . . . . . . 54 ARG N 1 0.90 0.04 . . . . 0.90 0.04 . . . . . . 55 VAL N 1 0.94 0.05 . . . . 0.94 0.05 . . . . . . 58 VAL N 1 0.97 0.04 . . . . 0.97 0.04 . . . . . . 60 GLU N 4 0.90 0.06 22.0 549.6 . . 0.90 0.06 . . . . . . 67 SER N 2 0.88 0.04 181.7 267.9 . . 0.88 0.04 . . . . . . 68 GLN N 2 0.77 0.11 1176.3 605.8 . . 0.77 0.11 . . . . . . 69 ARG N 2 0.89 0.04 150.6 288.4 . . 0.89 0.04 . . . . . . 71 LEU N 5 0.66 0.05 1126.9 172.3 0.89 0.03 0.74 0.04 . . . . . . 76 GLY N 2 0.71 0.05 55.7 330.0 . . 0.71 0.05 . . . . . . 78 GLY N 5 0.6 0.07 962.3 168.5 0.82 0.04 0.73 0.06 . . . . . . 82 ILE N 4 0.92 0.03 472.2 320.0 . . 0.92 0.03 . . . . . . 85 GLY N 2 0.85 0.13 1087.0 768.9 . . 0.85 0.13 . . . . . . 86 SER N 2 0.81 0.05 1549.4 526.4 . . 0.81 0.05 . . . . . . 87 ASN N 2 0.87 0.05 1002.6 470.7 . . 0.87 0.05 . . . . . . 89 LEU N 1 0.94 0.05 . . . . 0.94 0.05 . . . . . . 90 LYS N 1 0.89 0.02 . . . . 0.89 0.02 . . . . . . 91 ALA N 1 0.88 0.06 . . . . 0.88 0.06 . . . . . . 92 ALA N 2 0.88 0.03 40.1 691.8 . . 0.88 0.03 . . . . . . 94 VAL N 1 0.92 0.03 . . . . 0.92 0.03 . . . . . . 95 GLU N 2 0.91 0.06 34.5 527.5 . . 0.91 0.06 . . . . . . 96 LEU N 2 0.90 0.05 24.7 395.2 . . 0.90 0.05 . . . . . . 97 ARG N 1 0.93 0.05 . . . . 0.93 0.05 . . . . . . 98 GLN N 1 0.91 0.06 . . . . 0.91 0.06 . . . . . . 99 TRP N 1 0.91 0.06 . . . . 0.91 0.06 . . . . . . 100 LEU N 1 0.93 0.04 . . . . 0.93 0.04 . . . . . . 102 GLU N 2 0.83 0.06 16.5 302.4 . . 0.83 0.06 . . . . . . 103 VAL N 2 0.87 0.04 34.2 141.9 . . 0.87 0.04 . . . . . . 104 LEU N 1 0.93 0.04 . . . . 0.93 0.04 . . . . . . 105 LEU N 1 0.85 0.06 . . . . 0.85 0.06 . . . . . . 106 LYS N 5 0.41 0.06 1064.0 152.2 0.76 0.07 0.54 0.08 . . . . . . 107 SER N 5 0.09 0.02 827.9 16.6 0.70 0.02 0.13 0.02 . . . . . . stop_ _Tau_s_value_units ps save_