data_26506 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Analysis of 15N-1H NMR Relaxation in Proteins by a Combined Experimental and Molecular Dynamics Simulation Approach: Picosecond-Nanosecond Dynamics of the Rho GTPase Binding Domain of Plexin-B1 in the Dimeric State Indicates Allosteric Pathways ; _BMRB_accession_number 26506 _BMRB_flat_file_name bmr26506.str _Entry_type original _Submission_date 2015-01-29 _Accession_date 2015-01-29 _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 Zerbetto Mirco . . 2 Anderson Ross . . 3 Bouguet-Bonnet Sabine . . 4 Rech Mariano . . 5 Zhang Liqun . . 6 Meirovitch Eva . . 7 Polimeno Anonino . . 8 Buck Matthias . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 2 T1_relaxation 2 T2_relaxation 2 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 194 "T2 relaxation values" 194 "order parameters" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-14 update BMRB 'order parameters' 2015-02-09 original author 'original release' stop_ _Original_release_date 2015-07-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Analysis of 15N-1H NMR Relaxation in Proteins by a Combined Experimental and Molecular Dynamics Simulation Approach: Picosecond-Nanosecond Dynamics of the Rho GTPase Binding Domain of Plexin-B1 in the Dimeric State Indicates Allosteric Pathways ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23214953 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zerbetto Mirco . . 2 Anderson Ross . . 3 Bouguet-Bonnet Sabine . . 4 Rech Mariano . . 5 Zhang Liqun . . 6 Meirovitch Eva . . 7 Polimeno Anonino . . 8 Buck Matthias . . stop_ _Journal_abbreviation 'J. Phys. Chem. B' _Journal_volume 117 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 174 _Page_last 184 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Rho-GTPase Binding Domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Rho-GTPase Binding Domain' $RBD stop_ _System_molecular_weight 13590.70 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RBD _Molecular_mass . _Mol_thiol_state 'not available' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; KKDVEYRPLTLNALLAVGPG AGEAQGVPVKVLDCDTISQA KEKMLDQLYKGVPLTQRPDP RTLDVEWRSGVAGHLILSDE DVTSEVQGLFRRLNTLQHYK VPDGATVALVPCLTKHVLRE NK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 LYS 3 3 ASP 4 4 VAL 5 5 GLU 6 6 TYR 7 7 ARG 8 8 PRO 9 9 LEU 10 10 THR 11 11 LEU 12 12 ASN 13 13 ALA 14 14 LEU 15 15 LEU 16 16 ALA 17 17 VAL 18 18 GLY 19 19 PRO 20 20 GLY 21 21 ALA 22 22 GLY 23 23 GLU 24 24 ALA 25 25 GLN 26 26 GLY 27 27 VAL 28 28 PRO 29 29 VAL 30 30 LYS 31 31 VAL 32 32 LEU 33 33 ASP 34 34 CYS 35 35 ASP 36 36 THR 37 37 ILE 38 38 SER 39 39 GLN 40 40 ALA 41 41 LYS 42 42 GLU 43 43 LYS 44 44 MET 45 45 LEU 46 46 ASP 47 47 GLN 48 48 LEU 49 49 TYR 50 50 LYS 51 51 GLY 52 52 VAL 53 53 PRO 54 54 LEU 55 55 THR 56 56 GLN 57 57 ARG 58 58 PRO 59 59 ASP 60 60 PRO 61 61 ARG 62 62 THR 63 63 LEU 64 64 ASP 65 65 VAL 66 66 GLU 67 67 TRP 68 68 ARG 69 69 SER 70 70 GLY 71 71 VAL 72 72 ALA 73 73 GLY 74 74 HIS 75 75 LEU 76 76 ILE 77 77 LEU 78 78 SER 79 79 ASP 80 80 GLU 81 81 ASP 82 82 VAL 83 83 THR 84 84 SER 85 85 GLU 86 86 VAL 87 87 GLN 88 88 GLY 89 89 LEU 90 90 PHE 91 91 ARG 92 92 ARG 93 93 LEU 94 94 ASN 95 95 THR 96 96 LEU 97 97 GLN 98 98 HIS 99 99 TYR 100 100 LYS 101 101 VAL 102 102 PRO 103 103 ASP 104 104 GLY 105 105 ALA 106 106 THR 107 107 VAL 108 108 ALA 109 109 LEU 110 110 VAL 111 111 PRO 112 112 CYS 113 113 LEU 114 114 THR 115 115 LYS 116 116 HIS 117 117 VAL 118 118 LEU 119 119 ARG 120 120 GLU 121 121 ASN 122 122 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RBD human 9606 Eukaryota Metazoa Homo sapiens 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 $RBD 'recombinant technology' . Escherichia coli . pet11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RBD .75 mM '[U-15N 100%]' DTT 4 mM 'natural abundance' MgCl2 4 mM 'natural abundance' H2O 90 % 'natural abundance' D20 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak intensities' stop_ _Details . save_ save_Curvefit _Saveframe_category software _Name Curvefit _Version . loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ModelFree _Saveframe_category software _Name ModelFree _Version . loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_15N-{1H}_NOE_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-{1H} NOE' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_15N-{1H}_NOE_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-{1H} NOE' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1.0 . atm temperature 298 . K stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details 'Collected data represents R1 values' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name 'Rho-GTPase Binding Domain' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 LYS N 0.911 0.056 2 3 ASP N 1.226 0.054 3 4 VAL N 1.394 0.039 4 5 GLU N 1.601 0.039 5 6 TYR N 1.441 0.029 6 7 ARG N 1.639 0.045 7 9 LEU N 1.581 0.041 8 10 THR N 1.515 0.053 9 11 LEU N 1.667 0.057 10 12 ASN N 1.613 0.05 11 13 ALA N 1.631 0.055 12 14 LEU N 1.534 0.037 13 15 LEU N 1.42 0.039 14 16 ALA N 1.562 0.053 15 17 VAL N 1.575 0.043 16 18 GLY N 1.804 0.045 17 20 GLY N 1.501 0.029 18 21 ALA N 1.552 0.042 19 22 GLY N 1.462 0.033 20 23 GLU N 1.572 0.031 21 24 ALA N 1.45 0.033 22 25 GLN N 1.407 0.029 23 26 GLY N 1.586 0.034 24 27 VAL N 1.564 0.045 25 29 VAL N 1.56 0.047 26 30 LYS N 1.459 0.049 27 31 VAL N 1.607 0.044 28 32 LEU N 1.542 0.051 29 33 ASP N 1.549 0.04 30 34 CYS N 1.595 0.044 31 36 THR N 1.692 0.052 32 37 ILE N 1.842 0.039 33 39 GLN N 1.645 0.05 34 40 ALA N 1.664 0.055 35 41 LYS N 1.579 0.039 36 42 GLU N 1.564 0.053 37 43 LYS N 1.724 0.061 38 44 MET N 1.613 0.05 39 45 LEU N 1.599 0.05 40 46 ASP N 1.622 0.046 41 47 GLN N 1.594 0.041 42 48 LEU N 1.546 0.05 43 49 TYR N 1.517 0.052 44 50 LYS N 1.53 0.039 45 51 GLY N 1.388 0.046 46 52 VAL N 1.526 0.035 47 54 LEU N 1.507 0.032 48 55 THR N 1.6 0.046 49 56 GLN N 1.453 0.037 50 57 ARG N 1.322 0.024 51 61 ARG N 1.641 0.04 52 62 THR N 1.644 0.049 53 63 LEU N 1.654 0.043 54 64 ASP N 1.555 0.041 55 65 VAL N 1.47 0.048 56 66 GLU N 1.753 0.06 57 67 TRP N 1.564 0.043 58 68 ARG N 1.605 0.042 59 69 SER N 1.536 0.035 60 70 GLY N 1.939 0.075 61 71 VAL N 1.477 0.03 62 72 ALA N 1.569 0.041 63 73 GLY N 1.619 0.04 64 74 HIS N 1.584 0.036 65 75 LEU N 1.417 0.043 66 76 ILE N 1.456 0.045 67 77 LEU N 1.627 0.048 68 78 SER N 1.532 0.049 69 79 ASP N 1.586 0.047 70 80 GLU N 1.622 0.057 71 81 ASP N 1.623 0.043 72 83 THR N 1.814 0.054 73 96 LEU N 1.791 0.055 74 97 GLN N 1.723 0.049 75 98 HIS N 1.73 0.047 76 99 TYR N 1.688 0.045 77 100 LYS N 1.687 0.038 78 101 VAL N 1.639 0.045 79 103 ASP N 1.33 0.041 80 104 GLY N 1.624 0.047 81 105 ALA N 1.57 0.048 82 106 THR N 1.537 0.055 83 107 VAL N 1.613 0.053 84 108 ALA N 1.717 0.053 85 109 LEU N 1.491 0.035 86 110 VAL N 1.615 0.043 87 112 CYS N 1.581 0.037 88 113 LEU N 1.816 0.039 89 114 THR N 1.706 0.036 90 115 LYS N 1.793 0.039 91 116 HIS N 1.55 0.038 92 117 VAL N 1.678 0.039 93 118 LEU N 1.584 0.048 94 119 ARG N 1.423 0.053 95 120 GLU N 1.272 0.056 96 121 ASN N 1.065 0.06 97 122 LYS N 0.674 0.026 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details 'Collected data represents R1 values' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name 'Rho-GTPase Binding Domain' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 LYS N 1.25 0.135 2 3 ASP N 1.442 0.106 3 4 VAL N 1.519 0.112 4 5 GLU N 1.626 0.109 5 6 TYR N 1.428 0.096 6 7 ARG N 1.362 0.063 7 9 LEU N 1.242 0.074 8 10 THR N 1.184 0.097 9 11 LEU N 1.335 0.072 10 12 ASN N 1.23 0.091 11 13 ALA N 1.313 0.081 12 14 LEU N 1.24 0.055 13 15 LEU N 1.095 0.047 14 16 ALA N 1.321 0.055 15 17 VAL N 1.441 0.097 16 18 GLY N 1.739 0.107 17 20 GLY N 1.464 0.104 18 21 ALA N 1.5 0.072 19 22 GLY N 1.453 0.122 20 23 GLU N 1.48 0.073 21 24 ALA N 1.459 0.1 22 25 GLN N 1.271 0.049 23 26 GLY N 1.348 0.065 24 27 VAL N 1.332 0.085 25 29 VAL N 1.295 0.092 26 30 LYS N 1.121 0.061 27 31 VAL N 1.267 0.065 28 32 LEU N 1.25 0.054 29 33 ASP N 1.279 0.079 30 34 CYS N 1.262 0.063 31 36 THR N 1.359 0.084 32 37 ILE N 1.47 0.089 33 39 GLN N 1.29 0.053 34 40 ALA N 1.333 0.056 35 41 LYS N 1.249 0.054 36 42 GLU N 1.302 0.083 37 43 LYS N 1.3 0.064 38 44 MET N 1.346 0.079 39 45 LEU N 1.287 0.061 40 46 ASP N 1.301 0.048 41 47 GLN N 1.246 0.078 42 48 LEU N 1.318 0.091 43 49 TYR N 1.155 0.089 44 50 LYS N 1.189 0.088 45 51 GLY N 1.185 0.104 46 52 VAL N 1.189 0.054 47 54 LEU N 1.164 0.067 48 55 THR N 1.24 0.073 49 56 GLN N 1.163 0.047 50 57 ARG N 1.1 0.073 51 61 ARG N 1.325 0.05 52 62 THR N 1.316 0.068 53 63 LEU N 1.324 0.063 54 64 ASP N 1.237 0.075 55 65 VAL N 1.126 0.065 56 66 GLU N 1.423 0.078 57 67 TRP N 1.28 0.078 58 68 ARG N 1.295 0.068 59 69 SER N 1.172 0.043 60 70 GLY N 1.863 0.177 61 71 VAL N 1.345 0.071 62 72 ALA N 1.39 0.088 63 73 GLY N 1.428 0.083 64 74 HIS N 1.285 0.052 65 75 LEU N 1.166 0.067 66 76 ILE N 1.133 0.061 67 77 LEU N 1.323 0.068 68 78 SER N 1.204 0.082 69 79 ASP N 1.267 0.08 70 80 GLU N 1.353 0.073 71 81 ASP N 1.342 0.105 72 83 THR N 1.61 0.076 73 96 LEU N 1.389 0.041 74 97 GLN N 1.418 0.082 75 98 HIS N 1.408 0.06 76 99 TYR N 1.336 0.064 77 100 LYS N 1.343 0.071 78 101 VAL N 1.326 0.074 79 103 ASP N 1.051 0.063 80 104 GLY N 1.289 0.074 81 105 ALA N 1.277 0.066 82 106 THR N 1.141 0.053 83 107 VAL N 1.341 0.078 84 108 ALA N 1.381 0.075 85 109 LEU N 1.177 0.072 86 110 VAL N 1.282 0.082 87 112 CYS N 1.278 0.05 88 113 LEU N 1.76 0.127 89 114 THR N 1.571 0.12 90 115 LYS N 1.73 0.081 91 116 HIS N 1.588 0.086 92 117 VAL N 1.811 0.17 93 118 LEU N 1.828 0.144 94 119 ARG N 1.625 0.112 95 120 GLU N 1.507 0.117 96 121 ASN N 1.338 0.157 97 122 LYS N 0.917 0.079 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details 'Collected data represents R2 values' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'Rho-GTPase Binding Domain' _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 2 LYS N 3.095 0.079 . . 2 3 ASP N 3.772 0.051 . . 3 4 VAL N 4.525 0.159 . . 4 5 GLU N 5.976 0.023 . . 5 6 TYR N 11.81 0.077 . . 6 7 ARG N 15.95 0.171 . . 7 9 LEU N 17.87 0.252 . . 8 10 THR N 18.26 0.302 . . 9 11 LEU N 16.85 0.167 . . 10 12 ASN N 18.46 0.117 . . 11 13 ALA N 18.44 0.246 . . 12 14 LEU N 20.15 0.13 . . 13 15 LEU N 18 0.067 . . 14 16 ALA N 17.13 0.186 . . 15 17 VAL N 11.53 0.144 . . 16 18 GLY N 8.399 0.142 . . 17 20 GLY N 7.205 0.147 . . 18 21 ALA N 8.54 0.145 . . 19 22 GLY N 7.17 0.054 . . 20 23 GLU N 8.17 0.058 . . 21 24 ALA N 7.718 0.11 . . 22 25 GLN N 8.809 0.065 . . 23 26 GLY N 10.87 0.027 . . 24 27 VAL N 19.55 0.224 . . 25 29 VAL N 16.92 0.088 . . 26 30 LYS N 17.61 0.304 . . 27 31 VAL N 20.11 0.1 . . 28 32 LEU N 20.42 0.111 . . 29 33 ASP N 20.84 0.303 . . 30 34 CYS N 19.55 0.167 . . 31 36 THR N 16.85 1.586 . . 32 37 ILE N 19.74 0.567 . . 33 39 GLN N 19.95 0.136 . . 34 40 ALA N 21.71 0.408 . . 35 41 LYS N 21.21 0.161 . . 36 42 GLU N 21.69 0.264 . . 37 43 LYS N 22.29 0.226 . . 38 44 MET N 21.41 0.307 . . 39 45 LEU N 21.27 0.248 . . 40 46 ASP N 21.04 0.315 . . 41 47 GLN N 15.11 4.729 . . 42 48 LEU N 20.1 0.133 . . 43 49 TYR N 18.55 0.372 . . 44 50 LYS N 17 0.302 . . 45 51 GLY N 17.92 0.184 . . 46 52 VAL N 17.4 0.448 . . 47 54 LEU N 16.95 0.134 . . 48 55 THR N 18.6 0.412 . . 49 56 GLN N 18.65 0.128 . . 50 57 ARG N 15.58 0.09 . . 51 61 ARG N 18.95 0.099 . . 52 62 THR N 18.16 0.185 . . 53 63 LEU N 19.94 0.084 . . 54 64 ASP N 19.64 0.13 . . 55 65 VAL N 20.1 0.235 . . 56 66 GLU N 19.5 0.22 . . 57 67 TRP N 19.72 0.205 . . 58 68 ARG N 18.49 0.243 . . 59 69 SER N 18.03 0.171 . . 60 70 GLY N 11.43 0.43 . . 61 71 VAL N 9.639 0.11 . . 62 72 ALA N 12.88 0.303 . . 63 73 GLY N 13.05 0.193 . . 64 74 HIS N 15.66 0.13 . . 65 75 LEU N 17.95 0.103 . . 66 76 ILE N 17.1 0.123 . . 67 77 LEU N 20.35 0.308 . . 68 78 SER N 19.25 0.535 . . 69 79 ASP N 19.21 0.135 . . 70 80 GLU N 22.05 0.739 . . 71 81 ASP N 18.86 0.161 . . 72 83 THR N 23.44 0.547 . . 73 96 LEU N 20.29 0.161 . . 74 97 GLN N 20.26 0.204 . . 75 98 HIS N 19.57 0.222 . . 76 99 TYR N 18.58 0.136 . . 77 100 LYS N 19.61 0.09 . . 78 101 VAL N 20.32 0.208 . . 79 103 ASP N 19.03 0.06 . . 80 104 GLY N 18.19 0.047 . . 81 105 ALA N 21.55 0.197 . . 82 106 THR N 18.29 0.204 . . 83 107 VAL N 19.34 0.225 . . 84 108 ALA N 18.45 0.244 . . 85 109 LEU N 19.66 0.231 . . 86 110 VAL N 20.79 0.185 . . 87 112 CYS N 16.46 0.257 . . 88 113 LEU N 12.26 0.123 . . 89 114 THR N 9.403 0.12 . . 90 115 LYS N 7.697 0.046 . . 91 116 HIS N 6.513 0.294 . . 92 117 VAL N 6.023 0.08 . . 93 118 LEU N 5.307 0.079 . . 94 119 ARG N 4.456 0.069 . . 95 120 GLU N 3.629 0.035 . . 96 121 ASN N 2.955 0.102 . . 97 122 LYS N 1.668 0.097 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details 'Collected data represents R2 values' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'Rho-GTPase Binding Domain' _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 2 LYS N 3.686 0.155 . . 2 3 ASP N 3.946 0.081 . . 3 4 VAL N 5.477 0.05 . . 4 5 GLU N 6.912 0.058 . . 5 6 TYR N 15.24 0.097 . . 6 7 ARG N 17.94 0.531 . . 7 9 LEU N 20.35 0.277 . . 8 10 THR N 21.78 0.122 . . 9 11 LEU N 18.94 0.188 . . 10 12 ASN N 21.02 0.174 . . 11 13 ALA N 21.4 0.231 . . 12 14 LEU N 22.68 0.173 . . 13 15 LEU N 20.05 0.137 . . 14 16 ALA N 19.32 0.211 . . 15 17 VAL N 13.4 0.094 . . 16 18 GLY N 10.11 0.111 . . 17 20 GLY N 9.288 0.178 . . 18 21 ALA N 9.631 0.108 . . 19 22 GLY N 9.127 0.449 . . 20 23 GLU N 9.561 0.112 . . 21 24 ALA N 9.151 0.135 . . 22 25 GLN N 10.29 0.095 . . 23 26 GLY N 12.38 0.096 . . 24 27 VAL N 23.1 0.263 . . 25 29 VAL N 18.28 0.277 . . 26 30 LYS N 20.6 0.451 . . 27 31 VAL N 22.98 0.187 . . 28 32 LEU N 22.83 0.311 . . 29 33 ASP N 22.87 0.699 . . 30 34 CYS N 23 0.358 . . 31 36 THR N 20.54 0.803 . . 32 37 ILE N 22.1 1.102 . . 33 39 GLN N 22.92 0.239 . . 34 40 ALA N 23.07 0.308 . . 35 41 LYS N 25.63 0.261 . . 36 42 GLU N 25.66 0.357 . . 37 43 LYS N 26.6 0.426 . . 38 44 MET N 24.74 0.436 . . 39 45 LEU N 25.08 0.413 . . 40 46 ASP N 23.93 0.162 . . 41 47 GLN N 16.59 6.662 . . 42 48 LEU N 24.51 0.752 . . 43 49 TYR N 21.49 0.218 . . 44 50 LYS N 19.03 0.127 . . 45 51 GLY N 21.27 0.328 . . 46 52 VAL N 20.48 0.343 . . 47 54 LEU N 18.87 0.181 . . 48 55 THR N 22.71 0.859 . . 49 56 GLN N 21.93 0.119 . . 50 57 ARG N 18.5 0.088 . . 51 61 ARG N 21.56 0.169 . . 52 62 THR N 21.85 0.714 . . 53 63 LEU N 22.27 0.215 . . 54 64 ASP N 21.18 0.604 . . 55 65 VAL N 23.19 0.298 . . 56 66 GLU N 23.15 1.363 . . 57 67 TRP N 23.41 0.573 . . 58 68 ARG N 20.74 0.424 . . 59 69 SER N 21.92 0.271 . . 60 70 GLY N 13.12 0.491 . . 61 71 VAL N 11.37 0.055 . . 62 72 ALA N 15.61 0.208 . . 63 73 GLY N 16.69 0.385 . . 64 74 HIS N 18.59 0.202 . . 65 75 LEU N 20.56 0.188 . . 66 76 ILE N 19.88 0.507 . . 67 77 LEU N 25.01 0.765 . . 68 78 SER N 21.95 0.129 . . 69 79 ASP N 21.39 0.472 . . 70 80 GLU N 24.67 1.476 . . 71 81 ASP N 21.3 0.692 . . 72 83 THR N 26.39 1.153 . . 73 96 LEU N 23.09 0.491 . . 74 97 GLN N 22.85 0.374 . . 75 98 HIS N 21.87 0.269 . . 76 99 TYR N 20.55 0.341 . . 77 100 LYS N 21.69 0.461 . . 78 101 VAL N 24.2 0.241 . . 79 103 ASP N 22.16 0.179 . . 80 104 GLY N 21.21 0.126 . . 81 105 ALA N 24.55 0.53 . . 82 106 THR N 21 0.146 . . 83 107 VAL N 23.72 0.341 . . 84 108 ALA N 21.27 0.874 . . 85 109 LEU N 21.38 0.262 . . 86 110 VAL N 23.88 0.355 . . 87 112 CYS N 19.83 0.105 . . 88 113 LEU N 14.94 0.252 . . 89 114 THR N 11.25 0.087 . . 90 115 LYS N 8.858 0.124 . . 91 116 HIS N 8.107 0.325 . . 92 117 VAL N 7.115 0.09 . . 93 118 LEU N 6.4 0.046 . . 94 119 ARG N 5.049 0.126 . . 95 120 GLU N 3.808 0.062 . . 96 121 ASN N 3.608 0.074 . . 97 122 LYS N 2.034 0.091 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '15N-{1H} NOE' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Rho-GTPase Binding Domain' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 LYS -1.094 0.034 3 ASP -0.472 0.028 4 VAL -0.148 0.069 5 GLU 0.08 0.113 6 TYR 0.339 0.038 7 ARG 0.7 0.022 9 LEU 0.793 0.02 10 THR 0.838 0.019 11 LEU 0.899 0.021 12 ASN 0.865 0.02 13 ALA 0.93 0.025 14 LEU 0.891 0.02 15 LEU 0.729 0.021 16 ALA 0.824 0.023 17 VAL 0.64 0.022 18 GLY 0.421 0.032 20 GLY 0.306 0.091 21 ALA 0.394 0.033 22 GLY 0.259 0.06 23 GLU 0.298 0.041 24 ALA 0.273 0.039 25 GLN 0.295 0.034 26 GLY 0.562 0.02 27 VAL 0.864 0.028 29 VAL 0.902 0.019 30 LYS 0.785 0.021 31 VAL 0.849 0.023 32 LEU 0.849 0.02 33 ASP 0.864 0.023 34 CYS 0.862 0.025 36 THR 0.904 0.03 37 ILE 0.868 0.066 39 GLN 0.908 0.029 40 ALA 0.91 0.025 41 LYS 0.845 0.026 42 GLU 0.842 0.023 43 LYS 0.907 0.026 44 MET 0.887 0.023 45 LEU 0.923 0.024 46 ASP 0.866 0.027 47 GLN 0.851 0.025 48 LEU 0.853 0.027 49 TYR 0.857 0.023 50 LYS 0.793 0.02 51 GLY 0.681 0.049 52 VAL 0.746 0.023 54 LEU 0.658 0.027 55 THR 0.65 0.042 56 GLN 0.71 0.022 57 ARG 0.654 0.025 61 ARG 0.815 0.023 62 THR 0.772 0.038 63 LEU 0.881 0.024 64 ASP 0.876 0.021 65 VAL 0.882 0.032 66 GLU 0.953 0.024 67 TRP 0.879 0.023 68 ARG 0.862 0.019 69 SER 0.689 0.024 70 GLY 0.723 0.117 71 VAL 0.412 0.049 72 ALA 0.491 0.041 73 GLY 0.568 0.03 74 HIS 0.642 0.026 75 LEU 0.847 0.02 76 ILE 0.818 0.019 77 LEU 0.936 0.027 78 SER 0.796 0.024 79 ASP 0.817 0.031 80 GLU 0.842 0.076 81 ASP 0.756 0.043 83 THR 0.679 0.103 96 LEU 0.909 0.032 97 GLN 0.885 0.022 98 HIS 0.802 0.031 99 TYR 0.931 0.03 100 LYS 0.871 0.023 101 VAL 0.906 0.02 103 ASP 0.947 0.017 104 GLY 0.854 0.024 105 ALA 0.935 0.019 106 THR 0.828 0.02 107 VAL 0.856 0.025 108 ALA 0.918 0.023 109 LEU 0.886 0.022 110 VAL 0.912 0.027 112 CYS 0.813 0.018 113 LEU 0.535 0.03 114 THR 0.426 0.032 115 LYS 0.293 0.057 116 HIS 0.1 0.388 117 VAL 0.177 0.068 118 LEU -0.021 0.433 119 ARG -0.196 0.051 120 GLU -0.375 0.027 121 ASN -0.82 0.022 122 LYS -1.707 0.01 stop_ save_ save_heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '15N-{1H} NOE' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name 'Rho-GTPase Binding Domain' _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 2 LYS -0.275 0.056 3 ASP 0.345 0.028 4 VAL 0.242 0.037 5 GLU 0.31 0.023 6 TYR 0.5 0.026 7 ARG 0.757 0.019 9 LEU 0.887 0.017 10 THR 0.918 0.017 11 LEU 0.956 0.02 12 ASN 1.008 0.02 13 ALA 0.992 0.022 14 LEU 0.935 0.02 15 LEU 0.84 0.021 16 ALA 0.809 0.02 17 VAL 0.712 0.018 18 GLY 0.629 0.017 20 GLY 0.403 0.066 21 ALA 0.5 0.023 22 GLY 0.401 0.033 23 GLU 0.463 0.025 24 ALA 0.401 0.026 25 GLN 0.457 0.021 26 GLY 0.578 0.016 27 VAL 0.985 0.024 29 VAL 0.946 0.016 30 LYS 0.91 0.019 31 VAL 0.985 0.02 32 LEU 0.924 0.019 33 ASP 0.929 0.022 34 CYS 0.893 0.02 36 THR 0.896 0.029 37 ILE 0.901 0.094 39 GLN 0.906 0.022 40 ALA 0.978 0.024 41 LYS 0.941 0.024 42 GLU 0.967 0.019 43 LYS 0.998 0.022 44 MET 0.991 0.02 45 LEU 0.941 0.021 46 ASP 0.894 0.026 47 GLN 0.945 0.018 48 LEU 0.95 0.023 49 TYR 0.919 0.02 50 LYS 0.861 0.017 51 GLY 0.706 0.042 52 VAL 0.74 0.021 54 LEU 0.695 0.024 55 THR 0.722 0.035 56 GLN 0.729 0.019 57 ARG 0.697 0.022 61 ARG 0.849 0.022 62 THR 0.874 0.031 63 LEU 0.955 0.02 64 ASP 0.916 0.021 65 VAL 0.956 0.036 66 GLU 0.955 0.023 67 TRP 0.999 0.022 68 ARG 0.918 0.018 69 SER 0.765 0.02 70 GLY 0.661 0.099 71 VAL 0.463 0.039 72 ALA 0.536 0.033 73 GLY 0.691 0.022 74 HIS 0.693 0.023 75 LEU 0.873 0.016 76 ILE 0.882 0.018 77 LEU 1.004 0.025 78 SER 0.898 0.02 79 ASP 0.892 0.028 80 GLU 0.886 0.095 81 ASP 0.795 0.048 83 THR 0.764 0.103 96 LEU 0.899 0.032 97 GLN 0.916 0.022 98 HIS 0.844 0.031 99 TYR 0.891 0.026 100 LYS 0.929 0.019 101 VAL 0.985 0.019 103 ASP 0.884 0.015 104 GLY 0.968 0.021 105 ALA 0.993 0.016 106 THR 0.863 0.017 107 VAL 0.967 0.023 108 ALA 0.959 0.021 109 LEU 0.958 0.018 110 VAL 0.953 0.021 112 CYS 0.834 0.015 113 LEU 0.665 0.028 114 THR 0.619 0.02 115 LYS 0.481 0.036 116 HIS 0.524 0.065 117 VAL 0.425 0.025 118 LEU 0.413 0.018 119 ARG 0.286 0.026 120 GLU 0.119 0.062 121 ASN -0.182 0.048 122 LYS -1.034 0.01 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Software_label $ModelFree stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name 'Rho-GTPase Binding Domain' _Tau_e_value_units . _Tau_s_value_units . _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 6 TYR N . 0.050 . . . . . . . . . . . . . 7 ARG N . 0.475 . . . . . . . . . . . . . 10 THR N . 0.605 . . . . . . . . . . . . . 11 LEU N . 0.764 . . . . . . . . . . . . . 12 ASN N . 0.722 . . . . . . . . . . . . . 13 ALA N . 0.825 . . . . . . . . . . . . . 15 LEU N . 0.529 . . . . . . . . . . . . . 17 VAL N . 0.304 . . . . . . . . . . . . . 20 GLY N . 0.172 . . . . . . . . . . . . . 21 ALA N . 0.177 . . . . . . . . . . . . . 24 ALA N . 0.309 . . . . . . . . . . . . . 26 GLY N . 0.181 . . . . . . . . . . . . . 27 VAL N . 0.396 . . . . . . . . . . . . . 30 LYS N . 0.930 . . . . . . . . . . . . . 31 VAL N . 0.647 . . . . . . . . . . . . . 32 LEU N . 0.551 . . . . . . . . . . . . . 33 ASP N . 0.747 . . . . . . . . . . . . . 37 ILE N . 0.818 . . . . . . . . . . . . . 39 GLN N . 0.971 . . . . . . . . . . . . . 41 LYS N . 0.959 . . . . . . . . . . . . . 42 GLU N . 0.953 . . . . . . . . . . . . . 43 LYS N . 0.960 . . . . . . . . . . . . . 44 MET N . 0.957 . . . . . . . . . . . . . 45 LEU N . 0.963 . . . . . . . . . . . . . 47 GLN N . 0.903 . . . . . . . . . . . . . 48 LEU N . 0.927 . . . . . . . . . . . . . 49 TYR N . 0.894 . . . . . . . . . . . . . 51 GLY N . 0.373 . . . . . . . . . . . . . 52 VAL N . 0.423 . . . . . . . . . . . . . 54 LEU N . 0.684 . . . . . . . . . . . . . 55 THR N . 0.884 . . . . . . . . . . . . . 56 GLN N . 0.686 . . . . . . . . . . . . . 57 ARG N . 0.487 . . . . . . . . . . . . . 61 ARG N . 0.692 . . . . . . . . . . . . . 62 THR N . 0.720 . . . . . . . . . . . . . 64 ASP N . 0.930 . . . . . . . . . . . . . 65 VAL N . 0.607 . . . . . . . . . . . . . 66 GLU N . 0.874 . . . . . . . . . . . . . 67 TRP N . 0.791 . . . . . . . . . . . . . 68 ARG N . 0.742 . . . . . . . . . . . . . 69 SER N . 0.558 . . . . . . . . . . . . . 70 GLY N . 0.619 . . . . . . . . . . . . . 72 ALA N . 0.341 . . . . . . . . . . . . . 73 GLY N . 0.189 . . . . . . . . . . . . . 74 HIS N . 0.233 . . . . . . . . . . . . . 75 LEU N . 0.550 . . . . . . . . . . . . . 76 ILE N . 0.703 . . . . . . . . . . . . . 77 LEU N . 0.652 . . . . . . . . . . . . . 79 ASP N . 0.718 . . . . . . . . . . . . . 80 GLU N . 0.674 . . . . . . . . . . . . . 81 ASP N . 0.692 . . . . . . . . . . . . . 97 GLN N . 0.973 . . . . . . . . . . . . . 98 HIS N . 0.966 . . . . . . . . . . . . . 99 TYR N . 0.811 . . . . . . . . . . . . . 101 VAL N . 0.875 . . . . . . . . . . . . . 104 GLY N . 0.960 . . . . . . . . . . . . . 105 ALA N . 0.608 . . . . . . . . . . . . . 106 THR N . 0.859 . . . . . . . . . . . . . 108 ALA N . 0.782 . . . . . . . . . . . . . 109 LEU N . 0.836 . . . . . . . . . . . . . 110 VAL N . 0.747 . . . . . . . . . . . . . 112 CYS N . 0.673 . . . . . . . . . . . . . 113 LEU N . 0.667 . . . . . . . . . . . . . 115 LYS N . 0.632 . . . . . . . . . . . . . 116 HIS N . 0.419 . . . . . . . . . . . . . 117 VAL N . 0.352 . . . . . . . . . . . . . 118 LEU N . 0.407 . . . . . . . . . . . . . 119 ARG N . 0.248 . . . . . . . . . . . . . stop_ save_