data_27342 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignments for the N-terminal domain of VirB10 ; _BMRB_accession_number 27342 _BMRB_flat_file_name bmr27342.str _Entry_type original _Submission_date 2017-12-19 _Accession_date 2017-12-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone resonance assignments and {1H}-15N heteronuclear NOE values for the N-terminal domain of VirB10 (residues 85-182).' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oliveira Luciana C. . 2 Salinas Roberto K. . 3 Farah Chuck S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 82 "13C chemical shifts" 373 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-11 update BMRB 'update entry citation' 2018-10-23 original author 'original release' stop_ _Original_release_date 2017-12-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Cryo-EM structure of the bacteria-killing type IV secretion system core complex from Xanthomonas citri ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30349081 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sgro German G. . 2 Costa Tiago . . 3 Cenens Willian . . 4 Souza Diorge P. . 5 Cassago Alexandre . . 6 Oliveira Luciana C. . 7 Salinas Roberto K. . 8 Portugal Rodrigo V. . 9 Farah Chuck S. . 10 Waksman Gabriel . . stop_ _Journal_abbreviation 'Nat. Microbiol.' _Journal_volume 3 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1429 _Page_last 1440 _Year 2018 _Details . loop_ _Keyword T4SS VirB10 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name VirB10NT _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label VirB10NT $VirB10NT stop_ _System_molecular_weight . _System_physical_state 'partially disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_VirB10NT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VirB10NT _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'VirB10 forms part of core complex in Type IV secretion system (T4SS)' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GSHMQSGEDSAPPKPRTETV VAPALPQSMTAPVEEAPVPL AQQPSLPPLPPMPTDNSEEV SSAPERQRGPTLLERRILAE SAANGGGVPGQLGAQPAPTQ ED ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 81 GLY 2 82 SER 3 83 HIS 4 84 MET 5 85 GLN 6 86 SER 7 87 GLY 8 88 GLU 9 89 ASP 10 90 SER 11 91 ALA 12 92 PRO 13 93 PRO 14 94 LYS 15 95 PRO 16 96 ARG 17 97 THR 18 98 GLU 19 99 THR 20 100 VAL 21 101 VAL 22 102 ALA 23 103 PRO 24 104 ALA 25 105 LEU 26 106 PRO 27 107 GLN 28 108 SER 29 109 MET 30 110 THR 31 111 ALA 32 112 PRO 33 113 VAL 34 114 GLU 35 115 GLU 36 116 ALA 37 117 PRO 38 118 VAL 39 119 PRO 40 120 LEU 41 121 ALA 42 122 GLN 43 123 GLN 44 124 PRO 45 125 SER 46 126 LEU 47 127 PRO 48 128 PRO 49 129 LEU 50 130 PRO 51 131 PRO 52 132 MET 53 133 PRO 54 134 THR 55 135 ASP 56 136 ASN 57 137 SER 58 138 GLU 59 139 GLU 60 140 VAL 61 141 SER 62 142 SER 63 143 ALA 64 144 PRO 65 145 GLU 66 146 ARG 67 147 GLN 68 148 ARG 69 149 GLY 70 150 PRO 71 151 THR 72 152 LEU 73 153 LEU 74 154 GLU 75 155 ARG 76 156 ARG 77 157 ILE 78 158 LEU 79 159 ALA 80 160 GLU 81 161 SER 82 162 ALA 83 163 ALA 84 164 ASN 85 165 GLY 86 166 GLY 87 167 GLY 88 168 VAL 89 169 PRO 90 170 GLY 91 171 GLN 92 172 LEU 93 173 GLY 94 174 ALA 95 175 GLN 96 176 PRO 97 177 ALA 98 178 PRO 99 179 THR 100 180 GLN 101 181 GLU 102 182 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 REF WP_005914234.1 'VirB10 protein' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $VirB10NT 'Xanthomonas citri' 346 Bacteria . Xanthomonas citri 'Produced in bacteria (E. coli DE3)' 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 _Details $VirB10NT 'recombinant technology' . Escherichia coli 'BL21(DE3) RP' pET28(a) ; The gene encoding VirB10NT (residues 85 to 182) was chemically synthetized and cloned into the expression vector pET28(a) by GenScript USA Inc. with codon optimization for expression in Escherichia coli. ; 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 $VirB10NT 300 uM '[U-100% 13C; U-100% 15N]' D2O 10 % [U-2H] 'sodium acetate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing 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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_CCPNMR_ANALYSIS _Saveframe_category software _Name CCPNMR_ANALYSIS _Version 2.4.2 loop_ _Vendor _Address _Electronic_address 'Vranken et al., 2005' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_Matlab _Saveframe_category software _Name Matlab _Version . loop_ _Vendor _Address _Electronic_address MathWorks . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 800 _Details 'The spectrometer is equipped with a cryogenic TCI probe' 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_hsqc_noe_sas_bpp_cpds_9 _Saveframe_category NMR_applied_experiment _Experiment_name hsqc_noe_sas_bpp_cpds _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' 150 . mM pH 5.5 . pH pressure 1 . atm temperature 273 . 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 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.0 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 HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HN(CO)CA' 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 VirB10NT _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 81 1 GLY C C 170.255 0.005 . 2 81 1 GLY CA C 43.358 0.046 . 3 82 2 SER H H 8.772 0.001 . 4 82 2 SER C C 174.366 0.008 . 5 82 2 SER CA C 58.313 0.008 . 6 82 2 SER CB C 64.014 0.022 . 7 82 2 SER N N 115.656 0.010 . 8 83 3 HIS H H 8.821 0.001 . 9 83 3 HIS CA C 55.550 0.023 . 10 83 3 HIS CB C 29.070 0.038 . 11 83 3 HIS N N 120.873 0.007 . 12 84 4 MET H H 8.577 0.000 . 13 84 4 MET C C 176.214 0.002 . 14 84 4 MET CA C 55.593 0.020 . 15 84 4 MET CB C 32.858 0.003 . 16 84 4 MET CG C 32.127 0.000 . 17 84 4 MET N N 122.185 0.006 . 18 85 5 GLN H H 8.673 0.002 . 19 85 5 GLN C C 176.005 0.016 . 20 85 5 GLN CA C 56.005 0.036 . 21 85 5 GLN CB C 29.434 0.018 . 22 85 5 GLN CG C 33.839 0.000 . 23 85 5 GLN N N 122.352 0.016 . 24 86 6 SER H H 8.584 0.001 . 25 86 6 SER C C 175.134 0.012 . 26 86 6 SER CA C 58.533 0.016 . 27 86 6 SER CB C 63.916 0.016 . 28 86 6 SER N N 117.562 0.007 . 29 87 7 GLY H H 8.607 0.001 . 30 87 7 GLY C C 174.388 0.010 . 31 87 7 GLY CA C 45.391 0.011 . 32 87 7 GLY N N 111.262 0.022 . 33 88 8 GLU H H 8.408 0.003 . 34 88 8 GLU C C 176.446 0.004 . 35 88 8 GLU CA C 56.620 0.012 . 36 88 8 GLU CB C 30.289 0.058 . 37 88 8 GLU CG C 36.186 0.000 . 38 88 8 GLU N N 120.559 0.024 . 39 89 9 ASP H H 8.541 0.001 . 40 89 9 ASP C C 176.275 0.022 . 41 89 9 ASP CA C 54.462 0.027 . 42 89 9 ASP CB C 41.043 0.011 . 43 89 9 ASP N N 121.350 0.012 . 44 90 10 SER H H 8.264 0.001 . 45 90 10 SER C C 173.843 0.004 . 46 90 10 SER CA C 58.207 0.035 . 47 90 10 SER CB C 63.937 0.021 . 48 90 10 SER N N 116.231 0.025 . 49 91 11 ALA H H 8.318 0.001 . 50 91 11 ALA C C 174.941 0.000 . 51 91 11 ALA CA C 50.619 0.000 . 52 91 11 ALA CB C 18.187 0.000 . 53 91 11 ALA N N 127.222 0.012 . 54 93 13 PRO C C 176.698 0.009 . 55 93 13 PRO CA C 62.708 0.007 . 56 93 13 PRO CB C 32.041 0.032 . 57 93 13 PRO CG C 27.433 0.000 . 58 93 13 PRO CD C 50.453 0.000 . 59 94 14 LYS H H 8.498 0.001 . 60 94 14 LYS C C 174.694 0.000 . 61 94 14 LYS CA C 54.200 0.000 . 62 94 14 LYS CB C 32.331 0.000 . 63 94 14 LYS N N 123.117 0.008 . 64 95 15 PRO C C 176.842 0.000 . 65 95 15 PRO CA C 63.000 0.001 . 66 95 15 PRO CG C 27.546 0.000 . 67 95 15 PRO CD C 50.789 0.000 . 68 96 16 ARG H H 8.661 0.001 . 69 96 16 ARG C C 176.695 0.025 . 70 96 16 ARG CA C 56.262 0.010 . 71 96 16 ARG CB C 30.822 0.067 . 72 96 16 ARG CG C 27.224 0.000 . 73 96 16 ARG CD C 43.382 0.000 . 74 96 16 ARG N N 122.313 0.016 . 75 97 17 THR H H 8.340 0.001 . 76 97 17 THR C C 174.417 0.007 . 77 97 17 THR CA C 61.876 0.019 . 78 97 17 THR CB C 69.829 0.013 . 79 97 17 THR CG2 C 21.775 0.000 . 80 97 17 THR N N 116.300 0.009 . 81 98 18 GLU H H 8.636 0.001 . 82 98 18 GLU C C 176.404 0.003 . 83 98 18 GLU CA C 56.378 0.013 . 84 98 18 GLU CB C 30.387 0.028 . 85 98 18 GLU CG C 36.084 0.000 . 86 98 18 GLU N N 123.892 0.004 . 87 99 19 THR H H 8.416 0.001 . 88 99 19 THR C C 174.245 0.004 . 89 99 19 THR CA C 62.235 0.006 . 90 99 19 THR CB C 69.801 0.002 . 91 99 19 THR CG2 C 21.806 0.000 . 92 99 19 THR N N 117.440 0.011 . 93 100 20 VAL H H 8.412 0.002 . 94 100 20 VAL C C 175.887 0.008 . 95 100 20 VAL CA C 62.280 0.012 . 96 100 20 VAL CB C 32.831 0.023 . 97 100 20 VAL CG1 C 20.896 0.000 . 98 100 20 VAL CG2 C 20.896 0.000 . 99 100 20 VAL N N 124.902 0.087 . 100 101 21 VAL H H 8.450 0.001 . 101 101 21 VAL C C 175.413 0.008 . 102 101 21 VAL CA C 62.018 0.040 . 103 101 21 VAL CB C 32.715 0.034 . 104 101 21 VAL CG1 C 20.919 0.000 . 105 101 21 VAL CG2 C 20.919 0.000 . 106 101 21 VAL N N 126.325 0.010 . 107 102 22 ALA H H 8.566 0.001 . 108 102 22 ALA C C 175.274 0.000 . 109 102 22 ALA CA C 50.413 0.000 . 110 102 22 ALA CB C 18.131 0.000 . 111 102 22 ALA N N 130.595 0.017 . 112 103 23 PRO C C 176.439 0.003 . 113 103 23 PRO CA C 62.756 0.000 . 114 103 23 PRO CB C 32.168 0.036 . 115 103 23 PRO CG C 27.306 0.000 . 116 103 23 PRO CD C 50.686 0.000 . 117 104 24 ALA H H 8.459 0.001 . 118 104 24 ALA C C 177.585 0.013 . 119 104 24 ALA CA C 52.106 0.011 . 120 104 24 ALA CB C 19.237 0.013 . 121 104 24 ALA N N 124.761 0.015 . 122 105 25 LEU H H 8.402 0.001 . 123 105 25 LEU C C 175.433 0.000 . 124 105 25 LEU CA C 52.936 0.000 . 125 105 25 LEU CB C 41.620 0.000 . 126 105 25 LEU N N 123.358 0.014 . 127 106 26 PRO C C 177.068 0.000 . 128 106 26 PRO CA C 63.140 0.020 . 129 106 26 PRO CB C 32.056 0.053 . 130 106 26 PRO CG C 27.545 0.000 . 131 106 26 PRO CD C 50.654 0.000 . 132 107 27 GLN H H 8.669 0.001 . 133 107 27 GLN C C 176.251 0.006 . 134 107 27 GLN CA C 56.080 0.003 . 135 107 27 GLN CB C 29.458 0.013 . 136 107 27 GLN CG C 33.862 0.000 . 137 107 27 GLN N N 120.965 0.007 . 138 108 28 SER H H 8.471 0.004 . 139 108 28 SER C C 174.711 0.000 . 140 108 28 SER CA C 58.454 0.041 . 141 108 28 SER CB C 63.671 0.000 . 142 108 28 SER N N 116.913 0.096 . 143 109 29 MET H H 8.535 0.001 . 144 109 29 MET C C 176.307 0.004 . 145 109 29 MET CA C 55.503 0.018 . 146 109 29 MET CB C 32.922 0.049 . 147 109 29 MET CG C 32.159 0.000 . 148 109 29 MET N N 122.603 0.020 . 149 110 30 THR H H 8.227 0.000 . 150 110 30 THR C C 173.854 0.000 . 151 110 30 THR CA C 61.754 0.009 . 152 110 30 THR CB C 69.861 0.009 . 153 110 30 THR CG2 C 21.786 0.000 . 154 110 30 THR N N 115.832 0.006 . 155 111 31 ALA H H 8.425 0.001 . 156 111 31 ALA C C 175.326 0.000 . 157 111 31 ALA CA C 50.618 0.000 . 158 111 31 ALA CB C 18.131 0.000 . 159 111 31 ALA N N 128.626 0.011 . 160 112 32 PRO C C 176.873 0.010 . 161 112 32 PRO CA C 62.882 0.008 . 162 112 32 PRO CB C 32.078 0.000 . 163 112 32 PRO CG C 27.502 0.000 . 164 112 32 PRO CD C 50.671 0.000 . 165 113 33 VAL H H 8.391 0.001 . 166 113 33 VAL C C 176.288 0.003 . 167 113 33 VAL CA C 62.351 0.012 . 168 113 33 VAL CB C 32.763 0.063 . 169 113 33 VAL CG1 C 20.925 0.000 . 170 113 33 VAL CG2 C 20.925 0.000 . 171 113 33 VAL N N 121.179 0.009 . 172 114 34 GLU H H 8.608 0.001 . 173 114 34 GLU C C 176.161 0.008 . 174 114 34 GLU CA C 56.218 0.007 . 175 114 34 GLU CB C 30.428 0.016 . 176 114 34 GLU CG C 36.049 0.000 . 177 114 34 GLU N N 125.392 0.009 . 178 115 35 GLU H H 8.567 0.001 . 179 115 35 GLU C C 175.730 0.015 . 180 115 35 GLU CA C 56.114 0.007 . 181 115 35 GLU CB C 30.458 0.019 . 182 115 35 GLU CG C 36.086 0.000 . 183 115 35 GLU N N 123.315 0.009 . 184 116 36 ALA H H 8.516 0.001 . 185 116 36 ALA C C 175.387 0.000 . 186 116 36 ALA CA C 50.465 0.000 . 187 116 36 ALA CB C 18.084 0.000 . 188 116 36 ALA N N 127.341 0.006 . 189 117 37 PRO C C 176.801 0.001 . 190 117 37 PRO CA C 62.782 0.045 . 191 117 37 PRO CB C 32.025 0.000 . 192 117 37 PRO CG C 27.488 0.000 . 193 117 37 PRO CD C 50.481 0.000 . 194 118 38 VAL H H 8.384 0.001 . 195 118 38 VAL C C 174.692 0.000 . 196 118 38 VAL CA C 60.025 0.000 . 197 118 38 VAL CB C 32.424 0.000 . 198 118 38 VAL N N 122.639 0.018 . 199 119 39 PRO C C 176.849 0.000 . 200 119 39 PRO CA C 62.929 0.000 . 201 119 39 PRO CB C 32.209 0.054 . 202 119 39 PRO CG C 27.553 0.000 . 203 119 39 PRO CD C 51.273 0.000 . 204 120 40 LEU H H 8.430 0.001 . 205 120 40 LEU C C 177.577 0.009 . 206 120 40 LEU CA C 55.421 0.019 . 207 120 40 LEU CB C 42.413 0.009 . 208 120 40 LEU CD1 C 24.541 0.000 . 209 120 40 LEU N N 123.176 0.007 . 210 121 41 ALA H H 8.453 0.001 . 211 121 41 ALA C C 177.641 0.028 . 212 121 41 ALA CA C 52.524 0.041 . 213 121 41 ALA CB C 19.272 0.011 . 214 121 41 ALA N N 124.810 0.013 . 215 122 42 GLN H H 8.390 0.002 . 216 122 42 GLN C C 175.820 0.014 . 217 122 42 GLN CA C 55.513 0.021 . 218 122 42 GLN CB C 29.754 0.000 . 219 122 42 GLN N N 119.409 0.032 . 220 123 43 GLN H H 8.529 0.000 . 221 123 43 GLN C C 174.001 0.000 . 222 123 43 GLN CA C 53.786 0.000 . 223 123 43 GLN CB C 28.745 0.000 . 224 123 43 GLN N N 123.290 0.089 . 225 124 44 PRO C C 176.752 0.006 . 226 124 44 PRO CA C 63.090 0.051 . 227 124 44 PRO CB C 32.233 0.048 . 228 124 44 PRO CG C 27.455 0.000 . 229 124 44 PRO CD C 50.833 0.000 . 230 125 45 SER H H 8.549 0.001 . 231 125 45 SER C C 174.140 0.008 . 232 125 45 SER CA C 58.176 0.006 . 233 125 45 SER CB C 63.828 0.013 . 234 125 45 SER N N 116.849 0.007 . 235 126 46 LEU H H 8.417 0.001 . 236 126 46 LEU C C 174.799 0.000 . 237 126 46 LEU CA C 52.953 0.000 . 238 126 46 LEU CB C 41.747 0.000 . 239 126 46 LEU N N 125.793 0.008 . 240 128 48 PRO C C 176.764 0.006 . 241 128 48 PRO CA C 62.631 0.052 . 242 128 48 PRO CB C 31.989 0.031 . 243 128 48 PRO CG C 27.329 0.000 . 244 128 48 PRO CD C 50.640 0.000 . 245 129 49 LEU H H 8.415 0.002 . 246 129 49 LEU C C 174.973 0.000 . 247 129 49 LEU CA C 52.969 0.000 . 248 129 49 LEU CB C 41.580 0.000 . 249 129 49 LEU N N 123.898 0.031 . 250 131 51 PRO C C 176.837 0.010 . 251 131 51 PRO CA C 62.703 0.009 . 252 131 51 PRO CB C 31.962 0.000 . 253 131 51 PRO CG C 27.390 0.000 . 254 131 51 PRO CD C 50.471 0.000 . 255 132 52 MET H H 8.527 0.003 . 256 132 52 MET C C 174.588 0.000 . 257 132 52 MET CA C 53.150 0.000 . 258 132 52 MET CB C 32.301 0.000 . 259 132 52 MET N N 122.067 0.077 . 260 133 53 PRO C C 177.101 0.008 . 261 133 53 PRO CA C 63.250 0.014 . 262 133 53 PRO CB C 32.233 0.033 . 263 133 53 PRO CG C 27.544 0.000 . 264 133 53 PRO CD C 50.830 0.000 . 265 134 54 THR H H 8.364 0.001 . 266 134 54 THR C C 174.348 0.007 . 267 134 54 THR CA C 61.663 0.014 . 268 134 54 THR CB C 69.934 0.006 . 269 134 54 THR CG2 C 21.704 0.000 . 270 134 54 THR N N 114.140 0.008 . 271 135 55 ASP H H 8.435 0.001 . 272 135 55 ASP C C 175.952 0.006 . 273 135 55 ASP CA C 54.202 0.019 . 274 135 55 ASP CB C 41.159 0.026 . 275 135 55 ASP N N 122.671 0.003 . 276 136 56 ASN H H 8.570 0.001 . 277 136 56 ASN C C 175.597 0.010 . 278 136 56 ASN CA C 53.266 0.010 . 279 136 56 ASN CB C 38.795 0.031 . 280 136 56 ASN N N 120.183 0.008 . 281 137 57 SER H H 8.477 0.001 . 282 137 57 SER C C 174.801 0.032 . 283 137 57 SER CA C 59.268 0.015 . 284 137 57 SER CB C 63.662 0.001 . 285 137 57 SER N N 116.781 0.011 . 286 138 58 GLU H H 8.520 0.003 . 287 138 58 GLU C C 176.536 0.012 . 288 138 58 GLU CA C 56.595 0.009 . 289 138 58 GLU CB C 30.090 0.079 . 290 138 58 GLU CG C 36.168 0.000 . 291 138 58 GLU N N 122.403 0.047 . 292 139 59 GLU H H 8.395 0.004 . 293 139 59 GLU C C 176.623 0.021 . 294 139 59 GLU CA C 56.623 0.029 . 295 139 59 GLU CB C 30.153 0.023 . 296 139 59 GLU CG C 36.103 0.000 . 297 139 59 GLU N N 122.124 0.021 . 298 140 60 VAL H H 8.326 0.001 . 299 140 60 VAL C C 176.478 0.010 . 300 140 60 VAL CA C 62.461 0.007 . 301 140 60 VAL CB C 32.726 0.021 . 302 140 60 VAL CG1 C 20.911 0.000 . 303 140 60 VAL CG2 C 20.911 0.000 . 304 140 60 VAL N N 121.866 0.008 . 305 141 61 SER H H 8.538 0.001 . 306 141 61 SER C C 174.651 0.010 . 307 141 61 SER CA C 58.435 0.005 . 308 141 61 SER CB C 63.868 0.007 . 309 141 61 SER N N 119.689 0.008 . 310 142 62 SER H H 8.437 0.001 . 311 142 62 SER C C 173.823 0.003 . 312 142 62 SER CA C 58.109 0.033 . 313 142 62 SER CB C 63.919 0.010 . 314 142 62 SER N N 118.274 0.007 . 315 143 63 ALA H H 8.345 0.002 . 316 143 63 ALA C C 175.628 0.000 . 317 143 63 ALA CA C 50.964 0.000 . 318 143 63 ALA CB C 18.120 0.000 . 319 143 63 ALA N N 127.141 0.012 . 320 144 64 PRO C C 177.318 0.010 . 321 144 64 PRO CA C 63.500 0.004 . 322 144 64 PRO CB C 32.011 0.045 . 323 144 64 PRO CG C 27.531 0.000 . 324 144 64 PRO CD C 50.577 0.000 . 325 145 65 GLU H H 8.715 0.002 . 326 145 65 GLU C C 176.770 0.004 . 327 145 65 GLU CA C 56.855 0.049 . 328 145 65 GLU CB C 29.808 0.000 . 329 145 65 GLU N N 120.647 0.049 . 330 146 66 ARG H H 8.385 0.002 . 331 146 66 ARG C C 176.326 0.006 . 332 146 66 ARG CA C 56.158 0.038 . 333 146 66 ARG CB C 30.764 0.040 . 334 146 66 ARG CG C 27.203 0.000 . 335 146 66 ARG CD C 43.363 0.000 . 336 146 66 ARG N N 122.057 0.019 . 337 147 67 GLN H H 8.466 0.001 . 338 147 67 GLN C C 175.929 0.000 . 339 147 67 GLN CA C 55.953 0.000 . 340 147 67 GLN CB C 29.286 0.004 . 341 147 67 GLN N N 121.734 0.012 . 342 148 68 ARG H H 8.533 0.003 . 343 148 68 ARG C C 176.471 0.012 . 344 148 68 ARG CA C 56.091 0.054 . 345 148 68 ARG CB C 31.079 0.025 . 346 148 68 ARG CG C 27.049 0.000 . 347 148 68 ARG CD C 43.411 0.000 . 348 148 68 ARG N N 122.836 0.162 . 349 149 69 GLY H H 8.432 0.001 . 350 149 69 GLY C C 171.734 0.000 . 351 149 69 GLY CA C 44.560 0.000 . 352 149 69 GLY N N 110.402 0.026 . 353 150 70 PRO C C 177.719 0.003 . 354 150 70 PRO CA C 62.981 0.044 . 355 150 70 PRO CB C 32.274 0.037 . 356 150 70 PRO CG C 27.285 0.000 . 357 150 70 PRO CD C 49.914 0.000 . 358 151 71 THR H H 8.616 0.001 . 359 151 71 THR C C 174.852 0.010 . 360 151 71 THR CA C 61.866 0.022 . 361 151 71 THR CB C 70.333 0.029 . 362 151 71 THR CG2 C 21.862 0.000 . 363 151 71 THR N N 115.209 0.016 . 364 152 72 LEU H H 8.553 0.001 . 365 152 72 LEU C C 178.222 0.023 . 366 152 72 LEU CA C 56.797 0.023 . 367 152 72 LEU CB C 41.916 0.025 . 368 152 72 LEU CG C 27.127 0.000 . 369 152 72 LEU CD1 C 24.437 0.000 . 370 152 72 LEU CD2 C 24.019 0.000 . 371 152 72 LEU N N 123.953 0.019 . 372 153 73 LEU H H 8.241 0.000 . 373 153 73 LEU C C 178.046 0.004 . 374 153 73 LEU CA C 56.474 0.035 . 375 153 73 LEU CB C 42.089 0.027 . 376 153 73 LEU CG C 27.014 0.000 . 377 153 73 LEU CD1 C 24.255 0.000 . 378 153 73 LEU N N 121.593 0.012 . 379 154 74 GLU H H 8.120 0.001 . 380 154 74 GLU C C 177.847 0.008 . 381 154 74 GLU CA C 57.718 0.021 . 382 154 74 GLU CB C 30.035 0.016 . 383 154 74 GLU CG C 36.722 0.000 . 384 154 74 GLU N N 120.518 0.008 . 385 155 75 ARG H H 8.451 0.001 . 386 155 75 ARG C C 177.341 0.007 . 387 155 75 ARG CA C 57.641 0.027 . 388 155 75 ARG CB C 30.483 0.062 . 389 155 75 ARG CG C 27.646 0.000 . 390 155 75 ARG CD C 43.657 0.000 . 391 155 75 ARG N N 120.924 0.011 . 392 156 76 ARG H H 8.321 0.001 . 393 156 76 ARG C C 177.123 0.008 . 394 156 76 ARG CA C 57.508 0.071 . 395 156 76 ARG CB C 30.410 0.075 . 396 156 76 ARG CG C 27.290 0.000 . 397 156 76 ARG CD C 43.618 0.000 . 398 156 76 ARG N N 122.524 0.032 . 399 157 77 ILE H H 8.246 0.001 . 400 157 77 ILE C C 177.629 0.013 . 401 157 77 ILE CA C 62.513 0.009 . 402 157 77 ILE CB C 38.265 0.048 . 403 157 77 ILE CG1 C 27.985 0.000 . 404 157 77 ILE CG2 C 17.332 0.000 . 405 157 77 ILE CD1 C 12.788 0.000 . 406 157 77 ILE N N 122.040 0.020 . 407 158 78 LEU H H 8.258 0.002 . 408 158 78 LEU C C 178.085 0.006 . 409 158 78 LEU CA C 56.114 0.009 . 410 158 78 LEU CB C 42.166 0.024 . 411 158 78 LEU CG C 27.005 0.000 . 412 158 78 LEU CD1 C 23.392 0.000 . 413 158 78 LEU CD2 C 24.936 0.000 . 414 158 78 LEU N N 124.679 0.079 . 415 159 79 ALA H H 8.236 0.001 . 416 159 79 ALA C C 178.887 0.008 . 417 159 79 ALA CA C 53.397 0.058 . 418 159 79 ALA CB C 18.976 0.081 . 419 159 79 ALA N N 123.925 0.015 . 420 160 80 GLU H H 8.401 0.003 . 421 160 80 GLU C C 177.370 0.007 . 422 160 80 GLU CA C 57.410 0.018 . 423 160 80 GLU CB C 29.877 0.005 . 424 160 80 GLU CG C 36.313 0.000 . 425 160 80 GLU N N 119.635 0.072 . 426 161 81 SER H H 8.267 0.001 . 427 161 81 SER C C 175.057 0.034 . 428 161 81 SER CA C 59.110 0.022 . 429 161 81 SER CB C 63.692 0.004 . 430 161 81 SER N N 116.005 0.022 . 431 162 82 ALA H H 8.266 0.001 . 432 162 82 ALA C C 178.211 0.011 . 433 162 82 ALA CA C 53.061 0.018 . 434 162 82 ALA CB C 18.962 0.004 . 435 162 82 ALA N N 125.568 0.068 . 436 163 83 ALA H H 8.202 0.001 . 437 163 83 ALA C C 178.050 0.010 . 438 163 83 ALA CA C 53.040 0.019 . 439 163 83 ALA CB C 18.925 0.006 . 440 163 83 ALA N N 122.389 0.007 . 441 164 84 ASN H H 8.328 0.000 . 442 164 84 ASN C C 176.038 0.007 . 443 164 84 ASN CA C 53.318 0.029 . 444 164 84 ASN CB C 38.844 0.036 . 445 164 84 ASN N N 117.181 0.007 . 446 165 85 GLY H H 8.386 0.001 . 447 165 85 GLY C C 174.939 0.004 . 448 165 85 GLY CA C 45.706 0.009 . 449 165 85 GLY N N 109.226 0.018 . 450 166 86 GLY H H 8.376 0.001 . 451 166 86 GLY C C 174.645 0.010 . 452 166 86 GLY CA C 45.275 0.011 . 453 166 86 GLY N N 108.671 0.009 . 454 167 87 GLY H H 8.345 0.001 . 455 167 87 GLY C C 173.786 0.005 . 456 167 87 GLY CA C 44.942 0.024 . 457 167 87 GLY N N 108.823 0.009 . 458 168 88 VAL H H 8.196 0.000 . 459 168 88 VAL C C 174.722 0.000 . 460 168 88 VAL CA C 60.036 0.000 . 461 168 88 VAL CB C 32.576 0.000 . 462 168 88 VAL N N 121.276 0.007 . 463 169 89 PRO C C 177.701 0.003 . 464 169 89 PRO CA C 63.722 0.030 . 465 169 89 PRO CB C 32.088 0.054 . 466 169 89 PRO CG C 27.587 0.000 . 467 169 89 PRO CD C 51.176 0.000 . 468 170 90 GLY H H 8.639 0.001 . 469 170 90 GLY C C 174.210 0.007 . 470 170 90 GLY CA C 45.279 0.012 . 471 170 90 GLY N N 109.854 0.015 . 472 171 91 GLN H H 8.252 0.000 . 473 171 91 GLN C C 176.191 0.007 . 474 171 91 GLN CA C 55.722 0.026 . 475 171 91 GLN CB C 29.535 0.013 . 476 171 91 GLN CG C 33.829 0.000 . 477 171 91 GLN N N 119.871 0.005 . 478 172 92 LEU H H 8.533 0.001 . 479 172 92 LEU C C 178.025 0.008 . 480 172 92 LEU CA C 55.510 0.031 . 481 172 92 LEU CB C 42.270 0.011 . 482 172 92 LEU CG C 26.982 0.000 . 483 172 92 LEU CD1 C 24.978 0.000 . 484 172 92 LEU CD2 C 23.452 0.000 . 485 172 92 LEU N N 124.072 0.009 . 486 173 93 GLY H H 8.548 0.001 . 487 173 93 GLY C C 173.706 0.002 . 488 173 93 GLY CA C 45.078 0.014 . 489 173 93 GLY N N 110.205 0.020 . 490 174 94 ALA H H 8.215 0.001 . 491 174 94 ALA C C 177.666 0.005 . 492 174 94 ALA CA C 52.298 0.031 . 493 174 94 ALA CB C 19.393 0.006 . 494 174 94 ALA N N 123.679 0.008 . 495 175 95 GLN H H 8.528 0.001 . 496 175 95 GLN C C 173.935 0.000 . 497 175 95 GLN CA C 53.479 0.000 . 498 175 95 GLN CB C 28.964 0.000 . 499 175 95 GLN N N 121.230 0.008 . 500 176 96 PRO C C 176.251 0.001 . 501 176 96 PRO CA C 62.842 0.009 . 502 176 96 PRO CB C 32.124 0.052 . 503 176 96 PRO CG C 27.479 0.000 . 504 176 96 PRO CD C 50.728 0.000 . 505 177 97 ALA H H 8.559 0.001 . 506 177 97 ALA C C 175.674 0.000 . 507 177 97 ALA CA C 50.461 0.000 . 508 177 97 ALA CB C 17.935 0.000 . 509 177 97 ALA N N 126.113 0.018 . 510 178 98 PRO C C 177.131 0.009 . 511 178 98 PRO CA C 63.009 0.045 . 512 178 98 PRO CB C 32.189 0.045 . 513 178 98 PRO CG C 27.511 0.000 . 514 178 98 PRO CD C 50.608 0.000 . 515 179 99 THR H H 8.416 0.001 . 516 179 99 THR C C 174.415 0.007 . 517 179 99 THR CA C 61.839 0.012 . 518 179 99 THR CB C 70.018 0.005 . 519 179 99 THR CG2 C 21.815 0.000 . 520 179 99 THR N N 115.170 0.008 . 521 180 100 GLN H H 8.554 0.001 . 522 180 100 GLN C C 175.543 0.001 . 523 180 100 GLN CA C 55.742 0.035 . 524 180 100 GLN CB C 29.725 0.044 . 525 180 100 GLN CG C 33.779 0.000 . 526 180 100 GLN N N 123.058 0.016 . 527 181 101 GLU H H 8.601 0.001 . 528 181 101 GLU C C 175.307 0.004 . 529 181 101 GLU CA C 56.284 0.015 . 530 181 101 GLU CB C 30.514 0.008 . 531 181 101 GLU CG C 36.074 0.000 . 532 181 101 GLU N N 123.437 0.013 . 533 182 102 ASP H H 8.165 0.000 . 534 182 102 ASP C C 180.835 0.000 . 535 182 102 ASP CA C 55.842 0.000 . 536 182 102 ASP CB C 41.942 0.000 . 537 182 102 ASP N N 127.087 0.013 . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label hsqc_noe_sas_bpp_cpds stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name VirB10NT _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _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 SER -0.508 -0.013 3 HIS -0.310 -0.008 4 MET -0.058 -0.006 6 SER 0.096 0.005 7 GLY 0.118 0.005 8 GLU 0.187 0.005 11 ALA 0.228 0.005 17 THR 0.206 0.006 18 GLU 0.204 0.005 19 THR 0.211 0.006 20 VAL 0.231 0.005 21 VAL 0.233 0.006 22 ALA 0.154 0.006 25 LEU 0.177 0.006 27 GLN 0.177 0.006 30 THR 0.293 0.006 31 ALA 0.219 0.006 33 VAL 0.118 0.006 34 GLU 0.137 0.006 36 ALA 0.267 0.006 38 VAL 0.172 0.006 40 LEU 0.260 0.006 41 ALA 0.264 0.003 45 SER 0.169 0.007 46 LEU 0.227 0.008 49 LEU 0.235 0.008 52 MET 0.309 0.007 54 THR 0.189 0.007 55 ASP 0.322 0.006 56 ASN 0.297 0.005 58 GLU 0.389 0.005 60 VAL 0.220 0.005 61 SER 0.306 0.006 62 SER 0.295 0.006 63 ALA 0.237 0.006 65 GLU 0.396 0.006 67 GLN 0.447 0.006 69 GLY 0.373 0.008 71 THR 0.445 0.010 72 LEU 0.480 0.010 73 LEU 0.549 0.009 74 GLU 0.484 0.010 75 ARG 0.565 0.009 76 ARG 0.549 0.009 77 ILE 0.556 0.008 78 LEU 0.531 0.011 80 GLU 0.283 0.004 82 ALA 0.456 0.007 83 ALA 0.345 0.007 84 ASN 0.231 0.006 85 GLY 0.142 0.007 86 GLY 0.203 0.006 87 GLY 0.181 0.006 88 VAL 0.350 0.006 90 GLY 0.202 0.006 91 GLN 0.476 0.006 92 LEU 0.304 0.005 93 GLY 0.194 0.006 97 ALA 0.181 0.005 99 THR 0.130 0.005 101 GLU -0.167 -0.004 102 ASP -0.354 -0.005 stop_ save_