data_15254 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Dynamics of Intramolecular Complex ; _BMRB_accession_number 15254 _BMRB_flat_file_name bmr15254.str _Entry_type original _Submission_date 2007-05-18 _Accession_date 2007-05-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Intramolecular complex of Proline-rich peptide ligand and SH3-like domain from diphtheria toxin repressor.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhattacharya Nilakshee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 1 T1_relaxation 2 T1rho_relaxation 1 T2_relaxation 2 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 197 "T1rho relaxation values" 98 "T2 relaxation values" 197 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-20 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15255 SH3 stop_ _Original_release_date 2008-02-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone dynamics in an intramolecular prolylpeptide-SH3 complex from the diphtheria toxin repressor, DtxR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17976643 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhattacharya Nilakshee . . 2 Yi M. . . 3 Zhou H. X. . 4 Logan T. M. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 374 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 977 _Page_last 992 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PrSH3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $PrSH3 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_PrSH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PrSH3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; GSHMDEVERRLVKVLKDVSR SPFGNPIPGLDELGVGNSDA AAPGTRVIDAATSMPRKVRI VQINEIFQVETDQFTQLLDA DIRVGSEVEIVDRDGHITLS HNGKDVELLDDLAHTIRIEE L ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 106 GLY 2 107 SER 3 108 HIS 4 109 MET 5 110 ASP 6 111 GLU 7 112 VAL 8 113 GLU 9 114 ARG 10 115 ARG 11 116 LEU 12 117 VAL 13 118 LYS 14 119 VAL 15 120 LEU 16 121 LYS 17 122 ASP 18 123 VAL 19 124 SER 20 125 ARG 21 126 SER 22 127 PRO 23 128 PHE 24 129 GLY 25 130 ASN 26 131 PRO 27 132 ILE 28 133 PRO 29 134 GLY 30 135 LEU 31 136 ASP 32 137 GLU 33 138 LEU 34 139 GLY 35 140 VAL 36 141 GLY 37 142 ASN 38 143 SER 39 144 ASP 40 145 ALA 41 146 ALA 42 147 ALA 43 148 PRO 44 149 GLY 45 150 THR 46 151 ARG 47 152 VAL 48 153 ILE 49 154 ASP 50 155 ALA 51 156 ALA 52 157 THR 53 158 SER 54 159 MET 55 160 PRO 56 161 ARG 57 162 LYS 58 163 VAL 59 164 ARG 60 165 ILE 61 166 VAL 62 167 GLN 63 168 ILE 64 169 ASN 65 170 GLU 66 171 ILE 67 172 PHE 68 173 GLN 69 174 VAL 70 175 GLU 71 176 THR 72 177 ASP 73 178 GLN 74 179 PHE 75 180 THR 76 181 GLN 77 182 LEU 78 183 LEU 79 184 ASP 80 185 ALA 81 186 ASP 82 187 ILE 83 188 ARG 84 189 VAL 85 190 GLY 86 191 SER 87 192 GLU 88 193 VAL 89 194 GLU 90 195 ILE 91 196 VAL 92 197 ASP 93 198 ARG 94 199 ASP 95 200 GLY 96 201 HIS 97 202 ILE 98 203 THR 99 204 LEU 100 205 SER 101 206 HIS 102 207 ASN 103 208 GLY 104 209 LYS 105 210 ASP 106 211 VAL 107 212 GLU 108 213 LEU 109 214 LEU 110 215 ASP 111 216 ASP 112 217 LEU 113 218 ALA 114 219 HIS 115 220 THR 116 221 ILE 117 222 ARG 118 223 ILE 119 224 GLU 120 225 GLU 121 226 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15255 SH3 68.60 87 100.00 100.00 1.68e-49 BMRB 4183 "DtxR subunit 3, C-terminal domain" 80.17 109 100.00 100.00 1.97e-60 PDB 1BI0 "Structure Of Apo-And Holo-Diphtheria Toxin Repressor" 96.69 226 100.00 100.00 4.47e-75 PDB 1BI1 "Structure Of Apo-And Holo-Diphtheria Toxin Repressor" 96.69 226 100.00 100.00 4.47e-75 PDB 1BI2 "Structure Of Apo-And Holo-Diphtheria Toxin Repressor" 96.69 226 100.00 100.00 4.47e-75 PDB 1BI3 "Structure Of Apo-And Holo-Diphtheria Toxin Repressor" 96.69 226 100.00 100.00 4.47e-75 PDB 1BYM "Solution Structures Of The C-Terminal Domain Of Diphtheria Toxin Repressor" 80.17 97 100.00 100.00 1.35e-60 PDB 1C0W "Crystal Structure Of The Cobalt-Activated Diphtheria Toxin Repressor-Dna Complex Reveals A Metal Binding Sh-Like Domain" 96.69 225 100.00 100.00 5.94e-75 PDB 1DDN "Diphtheria Tox Repressor (C102d Mutant)TOX DNA OPERATOR Complex" 96.69 226 100.00 100.00 5.56e-75 PDB 1DPR "Structures Of The Apo-And Metal Ion Activated Forms Of The Diphtheria Tox Repressor From Corynebacterium Diphtheriae" 96.69 226 100.00 100.00 4.47e-75 PDB 1FWZ "Glu20ala Dtxr" 96.69 226 100.00 100.00 4.72e-75 PDB 1G3S "Cys102ser Dtxr" 96.69 226 100.00 100.00 4.77e-75 PDB 1G3T "Cys102ser Dtxr" 96.69 226 100.00 100.00 4.77e-75 PDB 1G3W "Cd-Cys102ser Dtxr" 96.69 226 100.00 100.00 4.77e-75 PDB 1G3Y "Arg80ala Dtxr" 96.69 226 100.00 100.00 4.77e-75 PDB 1P92 "Crystal Structure Of (H79a)dtxr" 96.69 226 100.00 100.00 4.10e-75 PDB 1QVP "C Terminal Sh3-Like Domain From Diphtheria Toxin Repressor Residues 144-226" 68.60 87 100.00 100.00 1.68e-49 PDB 1QW1 "Solution Structure Of The C-Terminal Domain Of Dtxr Residues 110-226" 100.00 121 100.00 100.00 5.13e-79 PDB 2DTR "Structure Of Diphtheria Toxin Repressor" 96.69 226 100.00 100.00 4.47e-75 PDB 2QQ9 "Crystal Structure Of Dtxr(D6a C102d) Complexed With Nickel(Ii)" 96.69 226 100.00 100.00 4.47e-75 PDB 2QQA "Crystal Structure Of Dtxr(E9a C102d) Complexed With Nickel(Ii)" 96.69 226 100.00 100.00 5.44e-75 PDB 2QQB "Crystal Structure Of Dtxr(m10a C102d) Complexed With Nickel(ii)" 96.69 226 100.00 100.00 6.61e-75 PDB 2TDX "Diphtheria Tox Repressor (C102d Mutant) Complexed With Nickel" 96.69 226 100.00 100.00 5.56e-75 PDB 3GLX "Crystal Structure Analysis Of The Dtxr(E175k) Complexed With Ni(Ii)" 96.69 226 98.29 99.15 1.12e-73 EMBL CAE49945 "diphtheria toxin repressor [Corynebacterium diphtheriae]" 96.69 226 98.29 99.15 7.08e-74 EMBL CCG27916 "diphtheria toxin repressor [Corynebacterium diphtheriae]" 95.87 235 99.14 100.00 1.50e-73 EMBL CCG27917 "diphtheria toxin repressor [Corynebacterium diphtheriae]" 96.69 226 100.00 100.00 4.47e-75 EMBL CCG27918 "diphtheria toxin repressor [Corynebacterium diphtheriae]" 96.69 226 100.00 100.00 4.47e-75 EMBL CCG27919 "diphtheria toxin repressor [Corynebacterium diphtheriae]" 96.69 226 100.00 100.00 4.47e-75 GB AAA23296 "toxin repressor protein (dtxR) [Corynebacterium diphtheriae]" 96.69 226 100.00 100.00 4.47e-75 GB AAA23299 "diphtheria toxin repressor [Corynebacterium diphtheriae PW8]" 96.69 226 100.00 100.00 4.47e-75 GB AAA23301 "diphtheria toxin repressor [Corynebacterium diphtheriae]" 96.69 226 100.00 100.00 5.26e-75 GB AAU93781 "diphtheria toxin repressor [Corynebacterium diphtheriae]" 96.69 226 98.29 98.29 5.35e-73 GB AAU93782 "diphtheria toxin repressor [Corynebacterium diphtheriae]" 96.69 226 98.29 99.15 2.01e-73 REF WP_003851803 "diphtheria toxin repressor [Corynebacterium diphtheriae]" 96.69 226 100.00 100.00 4.47e-75 REF WP_010935052 "diphtheria toxin repressor [Corynebacterium diphtheriae]" 96.69 226 98.29 99.15 7.08e-74 REF WP_014316797 "diphtheria toxin repressor [Corynebacterium diphtheriae]" 96.69 226 99.15 100.00 1.76e-74 REF WP_014320173 "dihydrofolate reductase [Corynebacterium diphtheriae]" 96.69 226 99.15 99.15 4.39e-74 SP H2I233 "RecName: Full=Diphtheria toxin repressor; AltName: Full=Iron-dependent diphtheria tox regulatory element; AltName: Full=Tox reg" 96.69 226 100.00 100.00 4.47e-75 SP P0DJL7 "RecName: Full=Diphtheria toxin repressor; AltName: Full=Iron-dependent diphtheria tox regulatory element; AltName: Full=Tox reg" 96.69 226 98.29 99.15 7.08e-74 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PrSH3 'Corynebacterium diphtheriae' 1717 Bacteria . Corynebacterium diphtheriae 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 $PrSH3 'recombinant technology' . Escherichia coli . pET-15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'recombinant protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PrSH3 0.8 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'K Phos' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 720 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_T1_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1' _Sample_label $sample_1 save_ save_15N_T2_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T2' _Sample_label $sample_1 save_ save_15N_T1rho_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1rho' _Sample_label $sample_1 save_ save_Het_NOE_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'Het NOE' _Sample_label $sample_1 save_ save_15N_T1_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1' _Sample_label $sample_1 save_ save_15N_T2_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T2' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '50 mM K Phos pH 6.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'subunit 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 7 VAL N 0.579 0.032 2 10 ARG N 0.470 0.018 3 12 VAL N 0.540 0.017 4 13 LYS N 0.487 0.030 5 14 VAL N 0.525 0.023 6 15 LEU N 0.521 0.028 7 17 ASP N 0.514 0.029 8 18 VAL N 0.533 0.026 9 19 SER N 0.516 0.025 10 23 PHE N 0.495 0.022 11 24 GLY N 0.534 0.045 12 25 ASN N 0.477 0.021 13 27 ILE N 0.652 0.034 14 29 GLY N 0.541 0.030 15 30 LEU N 0.537 0.019 16 31 ASP N 0.535 0.025 17 32 GLU N 0.544 0.029 18 33 LEU N 0.562 0.027 19 34 GLY N 0.548 0.031 20 35 VAL N 0.589 0.029 21 36 GLY N 0.534 0.036 22 37 ASN N 0.486 0.027 23 38 SER N 0.518 0.041 24 39 ASP N 0.530 0.022 25 40 ALA N 0.558 0.035 26 42 ALA N 0.583 0.043 27 44 GLY N 0.587 0.026 28 45 THR N 0.564 0.016 29 46 ARG N 0.531 0.020 30 47 VAL N 0.542 0.022 31 48 ILE N 0.548 0.026 32 49 ASP N 0.545 0.021 33 50 ALA N 0.580 0.022 34 52 THR N 0.511 0.012 35 53 SER N 0.490 0.023 36 54 MET N 0.537 0.025 37 56 ARG N 0.528 0.018 38 57 LYS N 0.571 0.020 39 58 VAL N 0.590 0.019 40 59 ARG N 0.552 0.018 41 60 ILE N 0.551 0.019 42 61 VAL N 0.529 0.008 43 63 ILE N 0.577 0.015 44 64 ASN N 0.509 0.027 45 66 ILE N 0.554 0.015 46 67 PHE N 0.569 0.027 47 68 GLN N 0.485 0.016 48 69 VAL N 0.556 0.018 49 70 GLU N 0.510 0.022 50 71 THR N 0.519 0.030 51 72 ASP N 0.475 0.026 52 73 GLN N 0.483 0.020 53 74 PHE N 0.495 0.020 54 75 THR N 0.475 0.017 55 76 GLN N 0.502 0.017 56 77 LEU N 0.560 0.018 57 78 LEU N 0.560 0.024 58 79 ASP N 0.546 0.018 59 80 ALA N 0.576 0.026 60 81 ASP N 0.513 0.018 61 82 ILE N 0.580 0.024 62 83 ARG N 0.566 0.031 63 84 VAL N 0.577 0.025 64 85 GLY N 0.550 0.014 65 86 SER N 0.516 0.016 66 87 GLU N 0.578 0.024 67 88 VAL N 0.612 0.025 68 89 GLU N 0.563 0.015 69 90 ILE N 0.558 0.023 70 91 VAL N 0.524 0.016 71 92 ASP N 0.545 0.024 72 93 ARG N 0.613 0.032 73 94 ASP N 0.479 0.020 74 95 GLY N 0.559 0.020 75 96 HIS N 0.616 0.025 76 97 ILE N 0.590 0.025 77 98 THR N 0.549 0.019 78 99 LEU N 0.568 0.019 79 100 SER N 0.584 0.020 80 101 HIS N 0.533 0.011 81 103 GLY N 0.492 0.014 82 104 LYS N 0.574 0.021 83 105 ASP N 0.582 0.035 84 106 VAL N 0.609 0.019 85 107 GLU N 0.607 0.026 86 108 LEU N 0.579 0.020 87 109 LEU N 0.539 0.047 88 110 ASP N 0.490 0.020 89 111 ASP N 0.472 0.015 90 112 LEU N 0.545 0.018 91 113 ALA N 0.513 0.010 92 114 HIS N 0.492 0.016 93 115 THR N 0.561 0.022 94 116 ILE N 0.577 0.029 95 117 ARG N 0.547 0.020 96 118 ILE N 0.537 0.019 97 119 GLU N 0.584 0.021 98 120 GLU N 0.605 0.021 99 121 LEU N 0.593 0.026 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 720 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'subunit 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 7 VAL N 0.658 0.049 2 10 ARG N 0.572 0.026 3 12 VAL N 0.652 0.048 4 13 LYS N 0.594 0.034 5 14 VAL N 0.613 0.031 6 15 LEU N 0.626 0.037 7 17 ASP N 0.620 0.032 8 18 VAL N 0.623 0.031 9 19 SER N 0.656 0.033 10 23 PHE N 0.591 0.034 11 24 GLY N 0.620 0.034 12 25 ASN N 0.631 0.029 13 27 ILE N 0.734 0.050 14 29 GLY N 0.637 0.037 15 30 LEU N 0.637 0.044 16 31 ASP N 0.633 0.035 17 32 GLU N 0.632 0.034 18 33 LEU N 0.650 0.042 19 34 GLY N 0.633 0.035 20 35 VAL N 0.679 0.052 21 36 GLY N 0.637 0.039 22 37 ASN N 0.594 0.030 23 38 SER N 0.695 0.055 24 39 ASP N 0.714 0.051 25 40 ALA N 0.663 0.043 26 42 ALA N 0.725 0.059 27 44 GLY N 0.739 0.052 28 45 THR N 0.744 0.058 29 46 ARG N 0.703 0.042 30 47 VAL N 0.711 0.046 31 48 ILE N 0.681 0.044 32 49 ASP N 0.677 0.036 33 50 ALA N 0.739 0.051 34 52 THR N 0.693 0.045 35 53 SER N 0.651 0.038 36 54 MET N 0.693 0.045 37 56 ARG N 0.723 0.056 38 57 LYS N 0.750 0.055 39 58 VAL N 0.758 0.057 40 59 ARG N 0.739 0.049 41 60 ILE N 0.728 0.054 42 61 VAL N 0.691 0.044 43 63 ILE N 0.731 0.046 44 64 ASN N 0.619 0.031 45 66 ILE N 0.688 0.039 46 68 GLN N 0.580 0.029 47 69 VAL N 0.685 0.040 48 70 GLU N 0.643 0.037 49 71 THR N 0.648 0.038 50 72 ASP N 0.573 0.023 51 73 GLN N 0.603 0.026 52 74 PHE N 0.639 0.038 53 75 THR N 0.608 0.033 54 76 GLN N 0.622 0.026 55 77 LEU N 0.698 0.036 56 78 LEU N 0.706 0.042 57 79 ASP N 0.707 0.056 58 80 ALA N 0.731 0.046 59 81 ASP N 0.663 0.037 60 82 ILE N 0.713 0.038 61 83 ARG N 0.688 0.055 62 84 VAL N 0.743 0.050 63 85 GLY N 0.718 0.047 64 86 SER N 0.670 0.045 65 87 GLU N 0.739 0.040 66 88 VAL N 0.800 0.056 67 89 GLU N 0.736 0.052 68 90 ILE N 0.717 0.041 69 91 VAL N 0.639 0.045 70 92 ASP N 0.680 0.036 71 93 ARG N 0.763 0.054 72 94 ASP N 0.636 0.038 73 95 GLY N 0.712 0.046 74 96 HIS N 0.749 0.049 75 97 ILE N 0.766 0.050 76 98 THR N 0.713 0.037 77 99 LEU N 0.730 0.042 78 100 SER N 0.773 0.046 79 101 HIS N 0.696 0.038 80 103 GLY N 0.651 0.040 81 104 LYS N 0.728 0.050 82 105 ASP N 0.629 0.039 83 106 VAL N 0.809 0.060 84 107 GLU N 0.788 0.054 85 108 LEU N 0.746 0.047 86 109 LEU N 0.727 0.040 87 110 ASP N 0.631 0.033 88 111 ASP N 0.617 0.033 89 112 LEU N 0.701 0.042 90 113 ALA N 0.656 0.044 91 114 HIS N 0.648 0.037 92 115 THR N 0.724 0.051 93 116 ILE N 0.694 0.036 94 117 ARG N 0.702 0.042 95 118 ILE N 0.711 0.038 96 119 GLU N 0.754 0.045 97 120 GLU N 0.782 0.055 98 121 LEU N 0.766 0.055 stop_ save_ save_heteronuclear_T1rho_list_1 _Saveframe_category T1rho_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1rho_coherence_type Nz _T1rho_value_units s _Text_data_format . _Text_data . loop_ _T1rho_ID _Residue_seq_code _Residue_label _Atom_name _T1rho_value _T1rho_value_error 1 7 VAL N 0.278 0.197 2 10 ARG N 0.180 0.046 3 12 VAL N 0.176 0.040 4 13 LYS N 0.166 0.033 5 14 VAL N 0.192 0.044 6 15 LEU N 0.163 0.030 7 17 ASP N 0.268 0.129 8 18 VAL N 0.197 0.054 9 19 SER N 0.302 0.156 10 23 PHE N 0.232 0.079 11 24 GLY N 0.269 0.088 12 25 ASN N 0.262 0.107 13 27 ILE N 0.300 0.186 14 29 GLY N 0.278 0.140 15 30 LEU N 0.220 0.061 16 31 ASP N 0.283 0.121 17 32 GLU N 0.285 0.125 18 33 LEU N 0.297 0.182 19 34 GLY N 0.309 0.140 20 35 VAL N 0.339 0.234 21 36 GLY N 0.294 0.126 22 37 ASN N 0.224 0.083 23 38 SER N 0.310 0.197 24 39 ASP N 0.211 0.056 25 40 ALA N 0.268 0.117 26 42 ALA N 0.226 0.067 27 44 GLY N 0.146 0.021 28 45 THR N 0.099 0.008 29 46 ARG N 0.112 0.010 30 47 VAL N 0.111 0.012 31 48 ILE N 0.067 0.005 32 49 ASP N 0.089 0.008 33 50 ALA N 0.111 0.010 34 52 THR N 0.114 0.012 35 53 SER N 0.104 0.008 36 54 MET N 0.108 0.009 37 56 ARG N 0.130 0.015 38 57 LYS N 0.122 0.015 39 58 VAL N 0.106 0.011 40 59 ARG N 0.108 0.011 41 60 ILE N 0.113 0.012 42 61 VAL N 0.103 0.010 43 63 ILE N 0.114 0.014 44 64 ASN N 0.105 0.012 45 66 ILE N 0.122 0.013 46 68 GLN N 0.157 0.032 47 69 VAL N 0.124 0.017 48 70 GLU N 0.122 0.016 49 71 THR N 0.115 0.012 50 72 ASP N 0.133 0.019 51 73 GLN N 0.155 0.028 52 74 PHE N 0.116 0.013 53 75 THR N 0.116 0.010 54 76 GLN N 0.138 0.019 55 77 LEU N 0.080 0.006 56 78 LEU N 0.114 0.013 57 79 ASP N 0.119 0.014 58 80 ALA N 0.083 0.006 59 81 ASP N 0.093 0.008 60 82 ILE N 0.092 0.009 61 83 ARG N 0.195 0.055 62 84 VAL N 0.118 0.015 63 85 GLY N 0.116 0.013 64 86 SER N 0.106 0.010 65 87 GLU N 0.120 0.014 66 88 VAL N 0.110 0.011 67 89 GLU N 0.112 0.011 68 90 ILE N 0.092 0.008 69 91 VAL N 0.138 0.026 70 92 ASP N 0.118 0.015 71 93 ARG N 0.123 0.015 72 94 ASP N 0.129 0.017 73 95 GLY N 0.148 0.030 74 96 HIS N 0.126 0.014 75 97 ILE N 0.133 0.015 76 98 THR N 0.114 0.011 77 99 LEU N 0.107 0.008 78 100 SER N 0.090 0.008 79 101 HIS N 0.112 0.011 80 103 GLY N 0.133 0.018 81 104 LYS N 0.115 0.012 82 105 ASP N 0.137 0.021 83 106 VAL N 0.120 0.012 84 107 GLU N 0.128 0.016 85 108 LEU N 0.118 0.012 86 109 LEU N 0.130 0.015 87 110 ASP N 0.108 0.012 88 111 ASP N 0.107 0.009 89 112 LEU N 0.108 0.010 90 113 ALA N 0.091 0.006 91 114 HIS N 0.113 0.011 92 115 THR N 0.110 0.009 93 116 ILE N 0.113 0.012 94 117 ARG N 0.114 0.012 95 118 ILE N 0.107 0.009 96 119 GLU N 0.107 0.011 97 120 GLU N 0.103 0.011 98 121 LEU N 0.125 0.013 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units s _Mol_system_component_name 'subunit 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 7 VAL N 0.281 0.075 . . 2 10 ARG N 0.185 0.030 . . 3 12 VAL N 0.168 0.028 . . 4 13 LYS N 0.152 0.017 . . 5 14 VAL N 0.196 0.031 . . 6 15 LEU N 0.147 0.015 . . 7 17 ASP N 0.277 0.081 . . 8 18 VAL N 0.186 0.035 . . 9 19 SER N 0.258 0.069 . . 10 23 PHE N 0.236 0.092 . . 11 24 GLY N 0.256 0.063 . . 12 25 ASN N 0.227 0.049 . . 13 27 ILE N 0.322 0.146 . . 14 29 GLY N 0.274 0.068 . . 15 30 LEU N 0.221 0.059 . . 16 31 ASP N 0.285 0.089 . . 17 32 GLU N 0.287 0.107 . . 18 33 LEU N 0.300 0.110 . . 19 34 GLY N 0.301 0.102 . . 20 35 VAL N 0.337 0.179 . . 21 36 GLY N 0.325 0.184 . . 22 37 ASN N 0.222 0.049 . . 23 38 SER N 0.302 0.127 . . 24 39 ASP N 0.183 0.033 . . 25 40 ALA N 0.284 0.129 . . 26 42 ALA N 0.247 0.054 . . 27 44 GLY N 0.125 0.009 . . 28 45 THR N 0.093 0.006 . . 29 46 ARG N 0.109 0.007 . . 30 47 VAL N 0.113 0.009 . . 31 48 ILE N 0.062 0.005 . . 32 49 ASP N 0.081 0.007 . . 33 50 ALA N 0.105 0.009 . . 34 52 THR N 0.107 0.008 . . 35 53 SER N 0.100 0.006 . . 36 54 MET N 0.112 0.009 . . 37 56 ARG N 0.138 0.017 . . 38 57 LYS N 0.124 0.010 . . 39 58 VAL N 0.096 0.006 . . 40 59 ARG N 0.098 0.007 . . 41 60 ILE N 0.116 0.011 . . 42 61 VAL N 0.101 0.010 . . 43 63 ILE N 0.115 0.009 . . 44 64 ASN N 0.110 0.009 . . 45 66 ILE N 0.121 0.013 . . 46 67 PHE N 0.234 0.074 . . 47 68 GLN N 0.161 0.023 . . 48 69 VAL N 0.124 0.011 . . 49 70 GLU N 0.123 0.010 . . 50 71 THR N 0.116 0.011 . . 51 72 ASP N 0.137 0.016 . . 52 73 GLN N 0.164 0.022 . . 53 74 PHE N 0.123 0.012 . . 54 75 THR N 0.122 0.007 . . 55 76 GLN N 0.150 0.018 . . 56 77 LEU N 0.081 0.004 . . 57 78 LEU N 0.115 0.007 . . 58 79 ASP N 0.120 0.011 . . 59 80 ALA N 0.087 0.006 . . 60 81 ASP N 0.094 0.007 . . 61 82 ILE N 0.098 0.008 . . 62 83 ARG N 0.211 0.045 . . 63 84 VAL N 0.123 0.009 . . 64 85 GLY N 0.107 0.011 . . 65 86 SER N 0.106 0.009 . . 66 87 GLU N 0.120 0.008 . . 67 88 VAL N 0.106 0.007 . . 68 89 GLU N 0.108 0.009 . . 69 90 ILE N 0.082 0.006 . . 70 91 VAL N 0.133 0.016 . . 71 92 ASP N 0.120 0.010 . . 72 93 ARG N 0.116 0.008 . . 73 94 ASP N 0.122 0.010 . . 74 95 GLY N 0.128 0.012 . . 75 96 HIS N 0.128 0.010 . . 76 97 ILE N 0.115 0.009 . . 77 98 THR N 0.113 0.009 . . 78 99 LEU N 0.104 0.007 . . 79 100 SER N 0.087 0.006 . . 80 101 HIS N 0.112 0.009 . . 81 103 GLY N 0.106 0.008 . . 82 104 LYS N 0.113 0.008 . . 83 105 ASP N 0.156 0.022 . . 84 106 VAL N 0.118 0.011 . . 85 107 GLU N 0.106 0.007 . . 86 108 LEU N 0.114 0.008 . . 87 109 LEU N 0.134 0.013 . . 88 110 ASP N 0.114 0.011 . . 89 111 ASP N 0.103 0.008 . . 90 112 LEU N 0.106 0.009 . . 91 113 ALA N 0.104 0.008 . . 92 114 HIS N 0.111 0.009 . . 93 115 THR N 0.100 0.006 . . 94 116 ILE N 0.112 0.010 . . 95 117 ARG N 0.108 0.010 . . 96 118 ILE N 0.092 0.006 . . 97 119 GLU N 0.098 0.007 . . 98 120 GLU N 0.104 0.009 . . 99 121 LEU N 0.119 0.011 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 720 _T2_coherence_type Nz _T2_value_units s _Mol_system_component_name 'subunit 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 7 VAL N 0.266 0.111 . . 2 10 ARG N 0.145 0.020 . . 3 12 VAL N 0.146 0.021 . . 4 13 LYS N 0.113 0.013 . . 5 14 VAL N 0.157 0.024 . . 6 15 LEU N 0.100 0.008 . . 7 17 ASP N 0.250 0.094 . . 8 18 VAL N 0.174 0.033 . . 9 19 SER N 0.268 0.119 . . 10 23 PHE N 0.220 0.061 . . 11 24 GLY N 0.237 0.077 . . 12 25 ASN N 0.216 0.072 . . 13 27 ILE N 0.319 0.146 . . 14 29 GLY N 0.260 0.096 . . 15 30 LEU N 0.207 0.060 . . 16 31 ASP N 0.274 0.102 . . 17 32 GLU N 0.275 0.115 . . 18 33 LEU N 0.292 0.139 . . 19 34 GLY N 0.289 0.120 . . 20 35 VAL N 0.325 0.192 . . 21 36 GLY N 0.288 0.142 . . 22 37 ASN N 0.196 0.044 . . 23 38 SER N 0.276 0.140 . . 24 39 ASP N 0.123 0.016 . . 25 40 ALA N 0.268 0.110 . . 26 42 ALA N 0.218 0.064 . . 27 44 GLY N 0.116 0.011 . . 28 45 THR N 0.084 0.006 . . 29 46 ARG N 0.098 0.008 . . 30 47 VAL N 0.106 0.010 . . 31 48 ILE N 0.050 0.004 . . 32 49 ASP N 0.070 0.004 . . 33 50 ALA N 0.096 0.007 . . 34 52 THR N 0.100 0.009 . . 35 53 SER N 0.086 0.006 . . 36 54 MET N 0.101 0.010 . . 37 56 ARG N 0.146 0.021 . . 38 57 LYS N 0.113 0.012 . . 39 58 VAL N 0.093 0.007 . . 40 59 ARG N 0.092 0.007 . . 41 60 ILE N 0.107 0.009 . . 42 61 VAL N 0.091 0.006 . . 43 63 ILE N 0.107 0.009 . . 44 64 ASN N 0.071 0.005 . . 45 66 ILE N 0.107 0.009 . . 46 68 GLN N 0.142 0.021 . . 47 69 VAL N 0.107 0.009 . . 48 70 GLU N 0.105 0.009 . . 49 71 THR N 0.099 0.008 . . 50 72 ASP N 0.111 0.011 . . 51 73 GLN N 0.138 0.021 . . 52 74 PHE N 0.110 0.011 . . 53 75 THR N 0.106 0.009 . . 54 76 GLN N 0.112 0.011 . . 55 77 LEU N 0.065 0.004 . . 56 78 LEU N 0.103 0.009 . . 57 79 ASP N 0.109 0.011 . . 58 80 ALA N 0.070 0.005 . . 59 81 ASP N 0.080 0.005 . . 60 82 ILE N 0.081 0.006 . . 61 83 ARG N 0.196 0.051 . . 62 84 VAL N 0.109 0.011 . . 63 85 GLY N 0.102 0.008 . . 64 86 SER N 0.101 0.009 . . 65 87 GLU N 0.110 0.012 . . 66 88 VAL N 0.100 0.009 . . 67 89 GLU N 0.098 0.008 . . 68 90 ILE N 0.074 0.005 . . 69 91 VAL N 0.165 0.032 . . 70 92 ASP N 0.111 0.011 . . 71 93 ARG N 0.110 0.011 . . 72 94 ASP N 0.113 0.011 . . 73 95 GLY N 0.120 0.012 . . 74 96 HIS N 0.116 0.013 . . 75 97 ILE N 0.104 0.009 . . 76 98 THR N 0.105 0.009 . . 77 99 LEU N 0.091 0.007 . . 78 100 SER N 0.079 0.005 . . 79 101 HIS N 0.103 0.009 . . 80 103 GLY N 0.097 0.008 . . 81 104 LYS N 0.108 0.010 . . 82 105 ASP N 0.208 0.067 . . 83 106 VAL N 0.108 0.009 . . 84 107 GLU N 0.103 0.009 . . 85 108 LEU N 0.103 0.009 . . 86 109 LEU N 0.114 0.012 . . 87 110 ASP N 0.099 0.008 . . 88 111 ASP N 0.094 0.007 . . 89 112 LEU N 0.097 0.007 . . 90 113 ALA N 0.089 0.007 . . 91 114 HIS N 0.099 0.008 . . 92 115 THR N 0.087 0.006 . . 93 116 ILE N 0.104 0.009 . . 94 117 ARG N 0.107 0.009 . . 95 118 ILE N 0.087 0.006 . . 96 119 GLU N 0.092 0.007 . . 97 120 GLU N 0.092 0.007 . . 98 121 LEU N 0.110 0.011 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label 'Het NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'subunit 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 7 VAL -0.187 0.007 10 ARG 0.124 0.010 12 VAL 0.103 0.010 13 LYS 0.056 0.017 14 VAL 0.125 0.010 15 LEU -0.057 0.014 17 ASP -0.472 0.010 18 VAL 0.213 0.009 19 SER -0.331 0.016 23 PHE -0.102 0.016 24 GLY -0.142 0.024 25 ASN -0.040 0.020 27 ILE -0.250 0.007 29 GLY -0.002 0.011 30 LEU 0.040 0.006 31 ASP 0.028 0.008 32 GLU -0.263 0.004 33 LEU -0.024 0.007 34 GLY -0.296 0.009 35 VAL -0.358 0.008 36 GLY -0.254 0.011 37 ASN -0.022 0.015 38 SER -0.290 0.023 39 ASP -0.028 0.008 40 ALA 0.011 0.009 42 ALA 0.197 0.009 44 GLY 0.614 0.011 45 THR 0.736 0.018 46 ARG 0.743 0.016 47 VAL 0.790 0.014 48 ILE 0.773 0.018 49 ASP 0.794 0.019 50 ALA 0.725 0.003 52 THR 0.764 0.017 53 SER 0.776 0.013 54 MET 0.737 0.010 56 ARG 0.797 0.012 57 LYS 0.755 0.011 58 VAL 0.734 0.013 59 ARG 0.748 0.012 60 ILE 0.752 0.009 61 VAL 0.761 0.017 63 ILE 0.778 0.014 64 ASN 0.601 0.013 65 GLU 0.620 0.008 66 ILE 0.553 0.011 68 GLN 0.216 0.009 69 VAL 0.544 0.010 70 GLU 0.526 0.009 71 THR 0.539 0.010 72 ASP 0.636 0.010 73 GLN 0.412 0.007 74 PHE 0.607 0.010 75 THR 0.704 0.010 76 GLN 0.491 0.007 77 LEU 0.759 0.015 78 LEU 0.731 0.011 79 ASP 0.746 0.008 80 ALA 0.696 0.013 81 ASP 0.721 0.011 82 ILE 0.735 0.011 83 ARG 0.327 0.005 84 VAL 0.781 0.010 85 GLY 0.733 0.013 86 SER 0.756 0.009 87 GLU 0.739 0.011 88 VAL 0.736 0.013 89 GLU 0.705 0.011 90 ILE 0.763 0.013 91 VAL 0.683 0.010 92 ASP 0.774 0.012 93 ARG 0.698 0.010 94 ASP 0.639 0.012 95 GLY 0.619 0.010 96 HIS 0.660 0.009 97 ILE 0.704 0.014 98 THR 0.805 0.013 99 LEU 0.746 0.014 100 SER 0.739 0.015 101 HIS 0.795 0.012 103 GLY 0.755 0.012 104 LYS 0.767 0.010 105 ASP 0.481 0.007 106 VAL 0.718 0.013 107 GLU 0.731 0.011 108 LEU 0.747 0.013 109 LEU 0.711 0.013 110 ASP 0.677 0.010 111 ASP 0.783 0.014 112 LEU 0.728 0.010 113 ALA 0.756 0.010 114 HIS 0.722 0.011 115 THR 0.723 0.012 116 ILE 0.706 0.011 117 ARG 0.769 0.009 118 ILE 0.768 0.016 119 GLU 0.741 0.014 120 GLU 0.728 0.012 121 LEU 0.643 0.012 stop_ save_