data_27011 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Relaxation data for sigma1.1 from Bacillus subtilis ; _BMRB_accession_number 27011 _BMRB_flat_file_name bmr27011.str _Entry_type original _Submission_date 2017-01-20 _Accession_date 2017-01-20 _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 Zachrdla Milan . . 2 Padrta Petr . . 3 Rabatinova Alzbeta . . 4 Sanderova Hana . . 5 Barvik Ivan . . 6 Krasny Libor . . 7 Zidek Lukas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 3 T1_relaxation 3 T2_relaxation 3 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 204 "T2 relaxation values" 206 "order parameters" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-30 update BMRB 'update entry citation' 2017-06-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 34089 'Assignment of Sigma1.1 domain of sigmaA' stop_ _Original_release_date 2017-01-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of Domain 1.1 of the sigma(A) Factor from Bacillus subtilis is Preformed for Binding to the RNA Polymerase Core ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28539362 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zachrdla Milan . . 2 Padrta Petr . . 3 Rabatinova Alzbeta . . 4 Sanderova Hana . . 5 Barvik Ivan . . 6 Krasny Libor . . 7 Zidek Lukas . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 292 _Journal_issue 28 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11610 _Page_last 11617 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'sigma1.1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label domain1.1 $sigma1-1 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_sigma1-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sigma1.1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; ADKQTHETELTFDQVKEQLT ESGKKRGVLTYEEIAERMSS FEIESDQMDEYYEFLGEQGV ELISENEETEDLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 LYS 4 GLN 5 THR 6 HIS 7 GLU 8 THR 9 GLU 10 LEU 11 THR 12 PHE 13 ASP 14 GLN 15 VAL 16 LYS 17 GLU 18 GLN 19 LEU 20 THR 21 GLU 22 SER 23 GLY 24 LYS 25 LYS 26 ARG 27 GLY 28 VAL 29 LEU 30 THR 31 TYR 32 GLU 33 GLU 34 ILE 35 ALA 36 GLU 37 ARG 38 MET 39 SER 40 SER 41 PHE 42 GLU 43 ILE 44 GLU 45 SER 46 ASP 47 GLN 48 MET 49 ASP 50 GLU 51 TYR 52 TYR 53 GLU 54 PHE 55 LEU 56 GLY 57 GLU 58 GLN 59 GLY 60 VAL 61 GLU 62 LEU 63 ILE 64 SER 65 GLU 66 ASN 67 GLU 68 GLU 69 THR 70 GLU 71 ASP 72 LEU 73 GLU 74 HIS 75 HIS 76 HIS 77 HIS 78 HIS 79 HIS 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 $sigma1-1 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 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 $sigma1-1 'recombinant technology' . Escherichia coli . pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N labelled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sigma1-1 0.6 mM '[U-100% 15N]' 'sodium chloride' 10 mM 'natural abundance' 'sodium azide' 6 mM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' 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_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 picking' stop_ _Details . save_ save_Relax _Saveframe_category software _Name Relax _Version . loop_ _Vendor _Address _Electronic_address d'Auvergne . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Octave _Saveframe_category software _Name Octave _Version . loop_ _Vendor _Address _Electronic_address Eaton . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_R1_15N,1H_correlation_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D R1 15N,1H correlation' _Sample_label $sample_1 save_ save_2D_R2_15N,1H_correlation_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D R2 15N,1H correlation' _Sample_label $sample_1 save_ save_2D_NOE_15N,1H_correlation_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOE 15N,1H correlation' _Sample_label $sample_1 save_ save_2D_15N1H_correlation_-_transverse_cross-correlated_cross-relaxation_(symmetrical_reconversion)_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N1H correlation - transverse cross-correlated cross-relaxation (symmetrical reconversion)' _Sample_label $sample_1 save_ save_2D_15N1H_correlation_-_longitudinal_cross-correlated_cross-relaxation_(symmetrical_reconversion)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N1H correlation - longitudinal cross-correlated cross-relaxation (symmetrical reconversion)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.6 . pH pressure 1 . atm temperature 298.2 . 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 Sz _T1_value_units s _Mol_system_component_name domain1.1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 LYS N 0.830 0.074 2 4 GLN N 0.706 0.102 3 5 THR N 0.665 0.093 4 6 HIS N 0.755 0.059 5 7 GLU N 0.618 0.081 6 8 THR N 0.625 0.057 7 9 GLU N 0.622 0.036 8 11 THR N 0.627 0.022 9 12 PHE N 0.614 0.012 10 13 ASP N 0.637 0.015 11 14 GLN N 0.615 0.029 12 15 VAL N 0.617 0.016 13 16 LYS N 0.623 0.016 14 17 GLU N 0.638 0.016 15 18 GLN N 0.614 0.012 16 19 LEU N 0.618 0.007 17 20 THR N 0.649 0.044 18 21 GLU N 0.639 0.018 19 23 GLY N 0.613 0.032 20 24 LYS N 0.629 0.020 21 25 LYS N 0.629 0.009 22 26 ARG N 0.632 0.030 23 27 GLY N 0.670 0.036 24 28 VAL N 0.617 0.012 25 29 LEU N 0.651 0.017 26 30 THR N 0.675 0.019 27 32 GLU N 0.628 0.046 28 33 GLU N 0.619 0.022 29 34 ILE N 0.657 0.037 30 35 ALA N 0.646 0.010 31 36 GLU N 0.660 0.008 32 37 ARG N 0.673 0.022 33 38 MET N 0.719 0.048 34 39 SER N 0.605 0.019 35 41 PHE N 0.657 0.027 36 42 GLU N 0.672 0.021 37 43 ILE N 0.736 0.013 38 44 GLU N 0.690 0.013 39 45 SER N 0.561 0.040 40 46 ASP N 0.577 0.018 41 47 GLN N 0.608 0.030 42 48 MET N 0.577 0.012 43 49 ASP N 0.606 0.020 44 50 GLU N 0.612 0.014 45 51 TYR N 0.571 0.013 46 52 TYR N 0.585 0.054 47 53 GLU N 0.599 0.023 48 55 LEU N 0.583 0.019 49 56 GLY N 0.575 0.017 50 57 GLU N 0.611 0.030 51 58 GLN N 0.610 0.029 52 59 GLY N 0.599 0.051 53 60 VAL N 0.616 0.024 54 61 GLU N 0.604 0.032 55 62 LEU N 0.659 0.021 56 63 ILE N 0.690 0.045 57 64 SER N 0.694 0.019 58 65 GLU N 0.610 0.039 59 66 ASN N 0.610 0.025 60 67 GLU N 0.627 0.015 61 68 GLU N 0.613 0.021 62 69 THR N 0.614 0.011 63 70 GLU N 0.579 0.026 64 71 ASP N 0.579 0.035 65 72 LEU N 0.591 0.017 66 73 GLU N 0.561 0.021 67 74 HIS N 0.527 0.096 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 850 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name domain1.1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 LYS N 0.832 0.081 2 4 GLN N 0.709 0.075 3 5 THR N 0.701 0.080 4 6 HIS N 0.715 0.042 5 7 GLU N 0.676 0.080 6 8 THR N 0.673 0.037 7 9 GLU N 0.695 0.041 8 10 LEU N 0.841 0.007 9 11 THR N 0.841 0.008 10 12 PHE N 0.849 0.006 11 13 ASP N 0.873 0.017 12 14 GLN N 0.824 0.013 13 15 VAL N 0.835 0.006 14 16 LYS N 0.853 0.013 15 17 GLU N 0.853 0.006 16 18 GLN N 0.804 0.007 17 19 LEU N 0.843 0.008 18 20 THR N 0.854 0.017 19 21 GLU N 0.833 0.012 20 22 SER N 0.831 0.011 21 23 GLY N 0.831 0.012 22 24 LYS N 0.854 0.016 23 25 LYS N 0.862 0.012 24 26 ARG N 0.870 0.020 25 27 GLY N 0.923 0.019 26 28 VAL N 0.800 0.007 27 29 LEU N 0.903 0.005 28 30 THR N 0.887 0.014 29 32 GLU N 0.838 0.029 30 33 GLU N 0.898 0.023 31 34 ILE N 0.929 0.012 32 35 ALA N 0.890 0.009 33 36 GLU N 0.878 0.004 34 37 ARG N 0.898 0.013 35 38 MET N 0.966 0.006 36 39 SER N 0.829 0.015 37 40 SER N 0.739 0.048 38 41 PHE N 0.867 0.014 39 42 GLU N 0.907 0.020 40 43 ILE N 0.963 0.003 41 44 GLU N 0.870 0.003 42 45 SER N 0.742 0.039 43 46 ASP N 0.708 0.012 44 47 GLN N 0.813 0.011 45 48 MET N 0.769 0.009 46 49 ASP N 0.814 0.006 47 50 GLU N 0.803 0.007 48 51 TYR N 0.772 0.011 49 52 TYR N 0.774 0.025 50 53 GLU N 0.797 0.005 51 55 LEU N 0.759 0.011 52 56 GLY N 0.813 0.009 53 57 GLU N 0.810 0.006 54 58 GLN N 0.884 0.024 55 59 GLY N 0.822 0.019 56 60 VAL N 0.843 0.020 57 61 GLU N 0.832 0.018 58 62 LEU N 0.876 0.007 59 63 ILE N 0.929 0.016 60 64 SER N 0.951 0.015 61 65 GLU N 0.830 0.023 62 66 ASN N 0.729 0.006 63 67 GLU N 0.723 0.009 64 68 GLU N 0.682 0.008 65 69 THR N 0.683 0.012 66 70 GLU N 0.637 0.027 67 71 ASP N 0.624 0.023 68 72 LEU N 0.644 0.009 69 73 GLU N 0.605 0.007 70 74 HIS N 0.582 0.077 stop_ save_ save_heteronuclear_T1_list_3 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 950 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name domain1.1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 LYS N 0.752 0.073 2 4 GLN N 0.655 0.087 3 5 THR N 0.636 0.095 4 6 HIS N 0.666 0.103 5 7 GLU N 0.636 0.110 6 8 THR N 0.650 0.044 7 9 GLU N 0.681 0.029 8 11 THR N 0.917 0.009 9 12 PHE N 0.930 0.005 10 13 ASP N 0.936 0.011 11 14 GLN N 0.922 0.009 12 15 VAL N 0.899 0.015 13 16 LYS N 0.943 0.008 14 17 GLU N 0.945 0.008 15 18 GLN N 0.890 0.009 16 19 LEU N 0.909 0.003 17 20 THR N 0.934 0.020 18 21 GLU N 0.900 0.009 19 23 GLY N 0.926 0.010 20 24 LYS N 0.939 0.003 21 25 LYS N 0.948 0.004 22 26 ARG N 0.948 0.020 23 27 GLY N 1.011 0.011 24 28 VAL N 0.886 0.010 25 29 LEU N 0.994 0.004 26 30 THR N 0.998 0.020 27 32 GLU N 0.946 0.014 28 33 GLU N 0.948 0.013 29 34 ILE N 1.002 0.012 30 35 ALA N 0.983 0.014 31 36 GLU N 0.982 0.004 32 37 ARG N 1.007 0.008 33 38 MET N 1.043 0.007 34 39 SER N 0.887 0.009 35 41 PHE N 0.947 0.008 36 42 GLU N 0.957 0.019 37 43 ILE N 1.033 0.009 38 44 GLU N 0.934 0.009 39 45 SER N 0.802 0.067 40 46 ASP N 0.765 0.014 41 47 GLN N 0.898 0.012 42 48 MET N 0.833 0.008 43 49 ASP N 0.904 0.008 44 50 GLU N 0.906 0.005 45 51 TYR N 0.847 0.013 46 52 TYR N 0.866 0.010 47 53 GLU N 0.872 0.005 48 55 LEU N 0.833 0.015 49 56 GLY N 0.887 0.004 50 57 GLU N 0.872 0.006 51 58 GLN N 0.929 0.013 52 59 GLY N 0.909 0.022 53 60 VAL N 0.922 0.008 54 61 GLU N 0.912 0.019 55 62 LEU N 0.969 0.006 56 63 ILE N 1.017 0.030 57 64 SER N 1.005 0.009 58 65 GLU N 0.883 0.025 59 66 ASN N 0.766 0.007 60 67 GLU N 0.749 0.011 61 68 GLU N 0.695 0.010 62 69 THR N 0.690 0.011 63 70 GLU N 0.638 0.016 64 71 ASP N 0.620 0.019 65 72 LEU N 0.647 0.010 66 73 GLU N 0.613 0.008 67 74 HIS N 0.574 0.107 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 S(+,-) _T2_value_units s _Mol_system_component_name domain1.1 _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 3 LYS N 0.598 0.146 . . 2 4 GLN N 0.500 0.033 . . 3 5 THR N 0.400 0.087 . . 4 6 HIS N 0.325 0.494 . . 5 7 GLU N 0.281 0.170 . . 6 8 THR N 0.309 0.075 . . 7 9 GLU N 0.263 0.092 . . 8 11 THR N 0.133 0.212 . . 9 12 PHE N 0.115 0.134 . . 10 13 ASP N 0.075 0.233 . . 11 14 GLN N 0.118 0.217 . . 12 15 VAL N 0.119 0.132 . . 13 16 LYS N 0.077 0.180 . . 14 17 GLU N 0.101 0.076 . . 15 18 GLN N 0.114 0.108 . . 16 19 LEU N 0.112 0.117 . . 17 20 THR N 0.087 0.404 . . 18 21 GLU N 0.089 0.250 . . 19 23 GLY N 0.108 0.269 . . 20 24 LYS N 0.103 0.257 . . 21 25 LYS N 0.090 0.271 . . 22 26 ARG N 0.064 0.342 . . 23 27 GLY N 0.105 0.314 . . 24 28 VAL N 0.104 0.213 . . 25 29 LEU N 0.099 0.101 . . 26 30 THR N 0.092 0.340 . . 27 32 GLU N 0.098 0.249 . . 28 33 GLU N 0.093 0.339 . . 29 34 ILE N 0.098 0.264 . . 30 35 ALA N 0.070 0.247 . . 31 36 GLU N 0.106 0.076 . . 32 37 ARG N 0.094 0.212 . . 33 38 MET N 0.071 0.210 . . 34 39 SER N 0.122 0.184 . . 35 41 PHE N 0.107 0.234 . . 36 42 GLU N 0.122 0.243 . . 37 43 ILE N 0.140 0.064 . . 38 44 GLU N 0.133 0.176 . . 39 45 SER N 0.123 0.271 . . 40 46 ASP N 0.115 0.208 . . 41 47 GLN N 0.134 0.160 . . 42 48 MET N 0.132 0.114 . . 43 49 ASP N 0.117 0.209 . . 44 50 GLU N 0.112 0.166 . . 45 51 TYR N 0.110 0.165 . . 46 52 TYR N 0.104 0.211 . . 47 53 GLU N 0.111 0.197 . . 48 55 LEU N 0.102 0.227 . . 49 56 GLY N 0.108 0.238 . . 50 57 GLU N 0.097 0.184 . . 51 58 GLN N 0.081 0.466 . . 52 59 GLY N 0.106 0.356 . . 53 60 VAL N 0.098 0.202 . . 54 61 GLU N 0.094 0.216 . . 55 62 LEU N 0.132 0.110 . . 56 63 ILE N 0.067 0.336 . . 57 64 SER N 0.080 0.110 . . 58 65 GLU N 0.092 0.195 . . 59 66 ASN N 0.160 0.153 . . 60 67 GLU N 0.207 0.160 . . 61 68 GLU N 0.235 0.058 . . 62 69 THR N 0.257 0.055 . . 63 70 GLU N 0.266 0.060 . . 64 71 ASP N 0.267 0.148 . . 65 72 LEU N 0.268 0.091 . . 66 73 GLU N 0.267 0.126 . . 67 74 HIS N 0.203 0.171 . . 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 850 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name domain1.1 _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 3 LYS N 0.375 0.770 . . 2 4 GLN N 0.309 0.898 . . 3 5 THR N 0.276 0.923 . . 4 6 HIS N 0.230 0.439 . . 5 7 GLU N 0.234 0.445 . . 6 8 THR N 0.226 0.789 . . 7 9 GLU N 0.234 0.147 . . 8 10 LEU N 0.157 0.172 . . 9 11 THR N 0.101 0.346 . . 10 12 PHE N 0.092 0.525 . . 11 13 ASP N 0.046 0.589 . . 12 14 GLN N 0.089 0.392 . . 13 15 VAL N 0.090 0.897 . . 14 16 LYS N 0.049 0.705 . . 15 17 GLU N 0.072 0.483 . . 16 18 GLN N 0.086 0.384 . . 17 19 LEU N 0.093 0.267 . . 18 20 THR N 0.057 0.605 . . 19 21 GLU N 0.063 0.411 . . 20 22 SER N 0.090 1.281 . . 21 23 GLY N 0.089 0.259 . . 22 24 LYS N 0.078 0.694 . . 23 25 LYS N 0.061 0.466 . . 24 26 ARG N 0.037 1.351 . . 25 27 GLY N 0.083 0.369 . . 26 28 VAL N 0.070 0.373 . . 27 29 LEU N 0.073 0.356 . . 28 30 THR N 0.065 0.503 . . 29 32 GLU N 0.076 0.466 . . 30 33 GLU N 0.078 0.267 . . 31 34 ILE N 0.075 0.577 . . 32 35 ALA N 0.047 0.493 . . 33 36 GLU N 0.080 0.348 . . 34 37 ARG N 0.063 0.566 . . 35 38 MET N 0.045 0.829 . . 36 39 SER N 0.092 0.373 . . 37 40 SER N 0.089 1.203 . . 38 41 PHE N 0.076 0.471 . . 39 42 GLU N 0.089 0.469 . . 40 43 ILE N 0.105 0.298 . . 41 44 GLU N 0.093 1.707 . . 42 45 SER N 0.091 0.310 . . 43 46 ASP N 0.078 0.404 . . 44 47 GLN N 0.101 0.313 . . 45 48 MET N 0.099 0.351 . . 46 49 ASP N 0.082 0.423 . . 47 50 GLU N 0.083 0.418 . . 48 51 TYR N 0.086 0.328 . . 49 52 TYR N 0.075 0.605 . . 50 53 GLU N 0.083 0.136 . . 51 55 LEU N 0.072 0.393 . . 52 56 GLY N 0.068 0.552 . . 53 57 GLU N 0.075 0.356 . . 54 58 GLN N 0.048 1.739 . . 55 59 GLY N 0.064 0.481 . . 56 60 VAL N 0.065 1.041 . . 57 61 GLU N 0.061 0.423 . . 58 62 LEU N 0.112 0.054 . . 59 63 ILE N 0.042 0.645 . . 60 64 SER N 0.051 0.372 . . 61 65 GLU N 0.064 0.459 . . 62 66 ASN N 0.118 0.395 . . 63 67 GLU N 0.150 0.433 . . 64 68 GLU N 0.175 0.974 . . 65 69 THR N 0.195 0.613 . . 66 70 GLU N 0.228 0.110 . . 67 71 ASP N 0.179 0.761 . . 68 72 LEU N 0.209 0.337 . . 69 73 GLU N 0.183 0.297 . . 70 74 HIS N 0.136 0.336 . . stop_ save_ save_heteronuclear_T2_list_3 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 950 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name domain1.1 _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 3 LYS N 0.512 0.048 . . 2 4 GLN N 0.404 0.036 . . 3 5 THR N 0.349 0.083 . . 4 6 HIS N 0.268 0.129 . . 5 7 GLU N 0.242 0.073 . . 6 8 THR N 0.251 0.112 . . 7 9 GLU N 0.201 0.125 . . 8 11 THR N 0.096 0.154 . . 9 12 PHE N 0.084 0.164 . . 10 13 ASP N 0.045 0.296 . . 11 14 GLN N 0.087 0.052 . . 12 15 VAL N 0.086 0.056 . . 13 16 LYS N 0.046 0.371 . . 14 17 GLU N 0.069 0.163 . . 15 18 GLN N 0.083 0.148 . . 16 19 LEU N 0.084 0.119 . . 17 20 THR N 0.055 0.258 . . 18 21 GLU N 0.060 0.199 . . 19 22 SER N 0.085 0.100 . . 20 23 GLY N 0.078 0.070 . . 21 24 LYS N 0.075 0.160 . . 22 25 LYS N 0.058 0.158 . . 23 26 ARG N 0.038 0.522 . . 24 27 GLY N 0.076 0.203 . . 25 28 VAL N 0.071 0.087 . . 26 29 LEU N 0.066 0.060 . . 27 30 THR N 0.058 0.484 . . 28 32 GLU N 0.072 0.123 . . 29 33 GLU N 0.063 0.275 . . 30 34 ILE N 0.073 0.147 . . 31 35 ALA N 0.044 0.251 . . 32 36 GLU N 0.077 0.067 . . 33 37 ARG N 0.061 0.209 . . 34 38 MET N 0.044 0.380 . . 35 39 SER N 0.090 0.142 . . 36 40 SER N 0.085 0.058 . . 37 41 PHE N 0.075 0.124 . . 38 42 GLU N 0.088 0.078 . . 39 43 ILE N 0.097 0.036 . . 40 44 GLU N 0.093 0.094 . . 41 45 SER N 0.084 0.108 . . 42 46 ASP N 0.076 0.150 . . 43 47 GLN N 0.098 0.090 . . 44 48 MET N 0.097 0.130 . . 45 49 ASP N 0.080 0.140 . . 46 50 GLU N 0.078 0.118 . . 47 51 TYR N 0.078 0.052 . . 48 52 TYR N 0.071 0.137 . . 49 53 GLU N 0.079 0.169 . . 50 55 LEU N 0.068 0.177 . . 51 56 GLY N 0.074 0.385 . . 52 57 GLU N 0.064 0.188 . . 53 58 GLN N 0.049 0.228 . . 54 59 GLY N 0.065 0.322 . . 55 60 VAL N 0.063 0.077 . . 56 61 GLU N 0.057 0.131 . . 57 62 LEU N 0.101 0.113 . . 58 63 ILE N 0.041 0.473 . . 59 64 SER N 0.049 0.168 . . 60 65 GLU N 0.054 0.542 . . 61 66 ASN N 0.114 0.058 . . 62 67 GLU N 0.154 0.087 . . 63 68 GLU N 0.181 0.049 . . 64 69 THR N 0.201 0.018 . . 65 70 GLU N 0.211 0.086 . . 66 71 ASP N 0.206 0.070 . . 67 72 LEU N 0.208 0.069 . . 68 73 GLU N 0.194 0.067 . . 69 74 HIS N 0.147 0.034 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D NOE 15N,1H correlation' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name domain1.1 _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 3 LYS -0.972 0.010 4 GLN -0.656 0.014 5 THR -0.334 0.026 6 HIS -0.236 0.101 9 GLU 0.103 0.070 11 THR 0.689 0.029 12 PHE 0.720 0.025 13 ASP 0.719 0.024 14 GLN 0.784 0.025 15 VAL 0.702 0.020 16 LYS 0.739 0.028 17 GLU 0.731 0.021 18 GLN 0.717 0.023 19 LEU 0.696 0.022 20 THR 0.702 0.042 21 GLU 0.706 0.027 23 GLY 0.844 0.033 24 LYS 0.840 0.028 25 LYS 0.681 0.033 26 ARG 0.668 0.042 27 GLY 0.694 0.027 28 VAL 0.736 0.035 29 LEU 0.721 0.027 30 THR 0.778 0.047 32 GLU 0.778 0.046 33 GLU 0.754 0.034 34 ILE 0.738 0.030 35 ALA 0.775 0.027 36 GLU 0.732 0.018 37 ARG 0.714 0.024 38 MET 0.633 0.036 39 SER 0.691 0.021 40 SER 0.701 0.018 41 PHE 0.709 0.023 42 GLU 0.655 0.023 43 ILE 0.515 0.025 44 GLU 0.493 0.027 45 SER 0.640 0.034 46 ASP 0.648 0.022 47 GLN 0.697 0.027 48 MET 0.738 0.025 49 ASP 0.665 0.018 50 GLU 0.718 0.021 51 TYR 0.732 0.024 52 TYR 0.699 0.033 53 GLU 0.809 0.019 55 LEU 0.814 0.032 56 GLY 0.861 0.025 57 GLU 0.756 0.024 58 GLN 0.746 0.044 59 GLY 0.745 0.036 60 VAL 0.736 0.026 61 GLU 0.736 0.045 62 LEU 0.700 0.029 63 ILE 0.729 0.052 64 SER 0.684 0.037 65 GLU 0.678 0.065 66 ASN 0.510 0.022 67 GLU 0.319 0.028 68 GLU 0.257 0.030 69 THR 0.183 0.045 70 GLU 0.209 0.035 71 ASP 0.203 0.035 72 LEU 0.191 0.037 73 GLU 0.251 0.028 74 HIS 0.312 0.037 stop_ save_ save_heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D NOE 15N,1H correlation' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 850 _Mol_system_component_name domain1.1 _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 3 LYS -0.295 0.017 5 THR 0.140 0.040 6 HIS 0.201 0.088 7 GLU 0.310 0.027 8 THR 0.311 0.017 9 GLU 0.372 0.016 10 LEU 0.518 0.012 11 THR 0.686 0.023 12 PHE 0.841 0.023 13 ASP 0.788 0.021 14 GLN 0.828 0.020 15 VAL 0.825 0.016 16 LYS 0.822 0.022 17 GLU 0.798 0.020 18 GLN 0.795 0.019 19 LEU 0.807 0.017 20 THR 0.835 0.039 21 GLU 0.848 0.023 22 SER 0.816 0.014 23 GLY 0.764 0.033 24 LYS 0.840 0.026 25 LYS 0.807 0.028 26 ARG 0.764 0.034 27 GLY 0.789 0.020 28 VAL 0.778 0.030 29 LEU 0.785 0.021 30 THR 0.790 0.045 32 GLU 0.778 0.040 33 GLU 0.775 0.031 34 ILE 0.774 0.024 35 ALA 0.848 0.024 36 GLU 0.797 0.015 37 ARG 0.760 0.017 38 MET 0.730 0.027 39 SER 0.819 0.018 40 SER 0.743 0.015 41 PHE 0.780 0.018 42 GLU 0.734 0.017 43 ILE 0.613 0.018 44 GLU 0.621 0.019 45 SER 0.701 0.032 46 ASP 0.722 0.019 47 GLN 0.720 0.024 48 MET 0.745 0.022 49 ASP 0.789 0.014 50 GLU 0.779 0.021 51 TYR 0.822 0.021 52 TYR 0.799 0.033 53 GLU 0.801 0.014 55 LEU 0.846 0.031 56 GLY 0.803 0.020 57 GLU 0.824 0.022 58 GLN 0.818 0.040 59 GLY 0.825 0.032 60 VAL 0.805 0.021 61 GLU 0.813 0.040 62 LEU 0.805 0.024 63 ILE 0.789 0.043 64 SER 0.747 0.031 65 GLU 0.803 0.060 66 ASN 0.603 0.014 67 GLU 0.525 0.016 68 GLU 0.428 0.014 69 THR 0.418 0.015 70 GLU 0.465 0.013 71 ASP 0.462 0.013 72 LEU 0.441 0.013 73 GLU 0.480 0.012 74 HIS 0.509 0.020 stop_ save_ save_heteronuclear_noe_list_3 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D NOE 15N,1H correlation' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 950 _Mol_system_component_name domain1.1 _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 3 LYS -0.046 0.085 4 GLN 0.133 0.034 5 THR 0.293 0.017 6 HIS 0.330 0.042 7 GLU 0.411 0.016 8 THR 0.413 0.012 9 GLU 0.448 0.011 11 THR 0.738 0.018 12 PHE 0.840 0.017 13 ASP 0.809 0.016 14 GLN 0.791 0.016 15 VAL 0.815 0.013 16 LYS 0.838 0.018 17 GLU 0.803 0.014 18 GLN 0.805 0.015 19 LEU 0.833 0.014 20 THR 0.822 0.027 21 GLU 0.845 0.018 22 SER 0.808 0.011 23 GLY 0.866 0.027 24 LYS 0.859 0.019 25 LYS 0.867 0.021 26 ARG 0.828 0.025 27 GLY 0.786 0.016 28 VAL 0.836 0.021 29 LEU 0.804 0.017 30 THR 0.790 0.037 32 GLU 0.753 0.031 33 GLU 0.781 0.024 34 ILE 0.845 0.018 35 ALA 0.810 0.019 36 GLU 0.833 0.012 37 ARG 0.806 0.015 38 MET 0.733 0.021 39 SER 0.779 0.014 40 SER 0.784 0.011 41 PHE 0.773 0.014 42 GLU 0.740 0.013 43 ILE 0.632 0.013 44 GLU 0.617 0.014 45 SER 0.780 0.021 46 ASP 0.758 0.015 47 GLN 0.768 0.017 48 MET 0.792 0.015 49 ASP 0.831 0.012 50 GLU 0.827 0.017 51 TYR 0.837 0.016 52 TYR 0.910 0.021 53 GLU 0.845 0.011 55 LEU 0.867 0.021 56 GLY 0.816 0.016 57 GLU 0.834 0.017 58 GLN 0.754 0.029 59 GLY 0.839 0.025 60 VAL 0.837 0.014 61 GLU 0.768 0.030 62 LEU 0.779 0.017 63 ILE 0.825 0.030 64 SER 0.739 0.023 65 GLU 0.848 0.043 66 ASN 0.631 0.011 67 GLU 0.562 0.013 68 GLU 0.558 0.011 69 THR 0.478 0.011 70 GLU 0.524 0.010 71 ASP 0.519 0.009 72 LEU 0.520 0.010 73 GLU 0.555 0.009 74 HIS 0.594 0.012 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name domain1.1 _Tau_e_value_units ns _Tau_s_value_units ns _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 1 ALA N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 2 ASP N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 3 LYS N . 0.037 0.033 0.000 0.000 . . 0.064 0.062 0.789 0.396 . . . . 4 GLN N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 5 THR N . 0.122 0.045 0.000 0.000 . . 0.156 0.075 0.754 0.080 . . . . 6 HIS N . 0.199 0.066 0.000 0.000 . . 0.248 0.089 0.709 0.217 . . . . 7 GLU N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 8 THR N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 9 GLU N . 0.296 0.042 0.000 0.000 . . 0.351 0.054 0.766 0.065 . . . . 10 LEU N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 11 THR N . 0.784 0.021 0.033 0.013 . . 0.000 0.000 0.000 0.000 . . . . 12 PHE N . 0.867 0.012 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 13 ASP N . 0.739 0.182 0.000 0.000 . . 0.869 0.170 1.231 1.474 . . . . 14 GLN N . 0.681 0.032 0.000 0.000 . . 0.819 0.035 2.355 1.622 . . . . 15 VAL N . 0.857 0.013 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 16 LYS N . 0.859 0.023 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 17 GLU N . 0.722 0.100 0.000 0.000 . . 0.855 0.075 1.429 1.336 . . . . 18 GLN N . 0.762 0.043 0.000 0.000 . . 0.865 0.032 1.223 1.131 . . . . 19 LEU N . 0.720 0.115 0.000 0.000 . . 0.875 0.109 1.268 1.618 . . . . 20 THR N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 21 GLU N . 0.911 0.026 1.201 1.234 . . 0.000 0.000 0.000 0.000 . . . . 22 SER N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 23 GLY N . 0.900 0.018 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 24 LYS N . 0.797 0.055 0.000 0.000 . . 0.897 0.036 2.049 1.769 . . . . 25 LYS N . 0.734 0.207 0.000 0.000 . . 0.843 0.190 2.360 1.947 . . . . 26 ARG N . 0.882 0.044 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 27 GLY N . 0.863 0.032 0.031 0.038 . . 0.000 0.000 0.000 0.000 . . . . 28 VAL N . 0.656 0.178 0.000 0.000 . . 0.822 0.184 1.686 1.787 . . . . 29 LEU N . 0.817 0.018 0.021 0.013 . . 0.000 0.000 0.000 0.000 . . . . 30 THR N . 0.808 0.032 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 31 TYR N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 32 GLU N . 0.928 0.031 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 33 GLU N . 0.879 0.037 0.771 0.654 . . 0.000 0.000 0.000 0.000 . . . . 34 ILE N . 0.893 0.026 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 35 ALA N . 0.859 0.021 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 36 GLU N . 0.729 0.022 0.000 0.000 . . 0.854 0.016 1.753 0.899 . . . . 37 ARG N . 0.916 0.025 0.655 0.458 . . 0.000 0.000 0.000 0.000 . . . . 38 MET N . 0.812 0.025 0.034 0.016 . . 0.000 0.000 0.000 0.000 . . . . 39 SER N . 0.832 0.022 0.026 0.015 . . 0.000 0.000 0.000 0.000 . . . . 40 SER N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 41 PHE N . 0.813 0.043 0.000 0.000 . . 0.894 0.028 0.856 0.769 . . . . 42 GLU N . 0.719 0.036 0.021 0.008 . . 0.000 0.000 0.000 0.000 . . . . 43 ILE N . 0.624 0.012 0.028 0.005 . . 0.000 0.000 0.000 0.000 . . . . 44 GLU N . 0.532 0.069 0.000 0.000 . . 0.737 0.064 0.659 0.221 . . . . 45 SER N . 0.900 0.032 0.071 0.334 . . 0.000 0.000 0.000 0.000 . . . . 46 ASP N . 0.826 0.032 0.884 0.201 . . 0.000 0.000 0.000 0.000 . . . . 47 GLN N . 0.666 0.037 0.000 0.000 . . 0.807 0.035 1.175 0.999 . . . . 48 MET N . 0.755 0.043 0.000 0.000 . . 0.884 0.036 0.934 0.999 . . . . 49 ASP N . 0.720 0.142 0.000 0.000 . . 0.881 0.126 1.088 1.155 . . . . 50 GLU N . 0.798 0.043 0.000 0.000 . . 0.887 0.029 1.214 1.259 . . . . 51 TYR N . 0.928 0.015 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 52 TYR N . 0.924 0.034 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 53 GLU N . 0.862 0.043 0.000 0.000 . . 0.934 0.025 1.232 1.310 . . . . 54 PHE N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 55 LEU N . 0.920 0.027 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 56 GLY N . 0.883 0.014 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 57 GLU N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 58 GLN N . 0.853 0.038 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 59 GLY N . 0.803 0.046 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 60 VAL N . 0.806 0.025 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 61 GLU N . 0.776 0.035 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 62 LEU N . 0.660 0.027 0.000 0.000 . . 0.851 0.026 1.230 1.337 . . . . 63 ILE N . 0.847 0.049 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 64 SER N . 0.821 0.029 0.037 0.019 . . 0.000 0.000 0.000 0.000 . . . . 65 GLU N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 66 ASN N . 0.678 0.026 0.000 0.000 . . 0.769 0.025 0.582 0.102 . . . . 67 GLU N . 0.432 0.037 0.000 0.000 . . 0.529 0.037 0.843 0.103 . . . . 68 GLU N . 0.297 0.017 0.000 0.000 . . 0.362 0.020 0.928 0.074 . . . . 69 THR N . 0.208 0.019 0.000 0.000 . . 0.330 0.023 1.970 0.564 . . . . 70 GLU N . 0.209 0.049 0.000 0.000 . . 0.303 0.062 1.674 0.922 . . . . 71 ASP N . 0.273 0.034 0.000 0.000 . . 0.317 0.039 0.928 0.070 . . . . 72 LEU N . 0.212 0.022 0.000 0.000 . . 0.254 0.024 0.952 0.065 . . . . 73 GLU N . 0.283 0.028 0.000 0.000 . . 0.324 0.029 0.992 0.075 . . . . 74 HIS N . 0.380 0.032 0.000 0.000 . . 0.404 0.073 0.994 0.143 . . . . 75 HIS N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . 76 HIS N . 0.000 0.000 0.000 0.000 . . 0.000 0.000 0.000 0.000 . . . . stop_ save_