data_16636 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the DNA binding domain of Competence protein A ; _BMRB_accession_number 16636 _BMRB_flat_file_name bmr16636.str _Entry_type original _Submission_date 2009-12-16 _Accession_date 2009-12-16 _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 Hobbs Carey A. . 2 Bobay Benjamin G. . 3 Thompson Richele J. . 4 Perego Marta . . 5 Cavanagh John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 317 "13C chemical shifts" 292 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-05 original BMRB . stop_ _Original_release_date 2009-12-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR solution structure and DNA-binding model of the DNA-binding domain of competence protein A. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20302877 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hobbs Carey A. . 2 Bobay Benjamin G. . 3 Thompson Richele J. . 4 Perego Marta . . 5 Cavanagh John . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 398 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 248 _Page_last 263 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ComAC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ComAC 1' $ComAC 'ComAC 2' $ComAC 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_ComAC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ComAC _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; GSHMSSQKEQDVLTPRECLI LQEVEKGFTNQEIADALHLS KRSIEYSLTSIFNKLNVGSR TEAVLIAKSDGVL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 SER 6 SER 7 GLN 8 LYS 9 GLU 10 GLN 11 ASP 12 VAL 13 LEU 14 THR 15 PRO 16 ARG 17 GLU 18 CYS 19 LEU 20 ILE 21 LEU 22 GLN 23 GLU 24 VAL 25 GLU 26 LYS 27 GLY 28 PHE 29 THR 30 ASN 31 GLN 32 GLU 33 ILE 34 ALA 35 ASP 36 ALA 37 LEU 38 HIS 39 LEU 40 SER 41 LYS 42 ARG 43 SER 44 ILE 45 GLU 46 TYR 47 SER 48 LEU 49 THR 50 SER 51 ILE 52 PHE 53 ASN 54 LYS 55 LEU 56 ASN 57 VAL 58 GLY 59 SER 60 ARG 61 THR 62 GLU 63 ALA 64 VAL 65 LEU 66 ILE 67 ALA 68 LYS 69 SER 70 ASP 71 GLY 72 VAL 73 LEU 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 _Gene_mnemonic $ComAC 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis comA 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 $ComAC 'recombinant technology' . Escherichia coli . pet28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_ComAC_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 2 mM 'natural abundance' $ComAC 1 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_ComAC_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 2 mM 'natural abundance' $ComAC 1 mM '[U-13C; U-15N]' D2O 100 % '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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $ComAC_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $ComAC_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $ComAC_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $ComAC_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $ComAC_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $ComAC_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $ComAC_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $ComAC_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $ComAC_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $ComAC_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $ComAC_1 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $ComAC_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 6.5 . pH temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D H(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $ComAC_1 $ComAC_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ComAC 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER HA H 4.837 . 1 2 2 2 SER C C 174.764 . 1 3 2 2 SER CA C 59.017 . 1 4 2 2 SER CB C 64.746 . 1 5 3 3 HIS H H 9.093 . 1 6 3 3 HIS HA H 5.043 . 1 7 3 3 HIS HB2 H 3.546 . 2 8 3 3 HIS C C 175.343 . 1 9 3 3 HIS CA C 56.641 . 1 10 3 3 HIS CB C 30.490 . 1 11 3 3 HIS N N 123.390 . 1 12 4 4 MET H H 8.857 . 1 13 4 4 MET HA H 4.860 . 1 14 4 4 MET HB2 H 2.531 . 2 15 4 4 MET HB3 H 2.430 . 2 16 4 4 MET HG2 H 2.872 . 2 17 4 4 MET C C 176.645 . 1 18 4 4 MET CA C 56.390 . 1 19 4 4 MET CB C 33.524 . 1 20 4 4 MET CG C 32.451 . 1 21 4 4 MET N N 124.605 . 1 22 5 5 SER H H 8.868 . 1 23 5 5 SER HA H 4.830 . 1 24 5 5 SER HB2 H 4.265 . 2 25 5 5 SER C C 175.042 . 1 26 5 5 SER CA C 59.139 . 1 27 5 5 SER CB C 64.354 . 1 28 5 5 SER N N 119.569 . 1 29 6 6 SER H H 8.822 . 1 30 6 6 SER HA H 4.852 . 1 31 6 6 SER HB2 H 4.054 . 2 32 6 6 SER CA C 56.259 . 1 33 6 6 SER N N 119.913 . 1 34 7 7 GLN HA H 3.955 . 1 35 7 7 GLN HB2 H 2.691 . 2 36 7 7 GLN HB3 H 2.186 . 2 37 7 7 GLN HG2 H 2.396 . 2 38 7 7 GLN C C 176.347 . 1 39 7 7 GLN CA C 56.677 . 1 40 7 7 GLN CB C 30.130 . 1 41 7 7 GLN CG C 34.429 . 1 42 8 8 LYS H H 8.787 . 1 43 8 8 LYS HA H 4.664 . 1 44 8 8 LYS HB2 H 2.104 . 2 45 8 8 LYS HB3 H 2.324 . 2 46 8 8 LYS HE2 H 2.711 . 2 47 8 8 LYS HE3 H 3.353 . 2 48 8 8 LYS HG2 H 1.796 . 2 49 8 8 LYS C C 177.366 . 1 50 8 8 LYS CA C 57.068 . 1 51 8 8 LYS CB C 33.644 . 1 52 8 8 LYS CD C 29.573 . 1 53 8 8 LYS CE C 42.697 . 1 54 8 8 LYS CG C 25.198 . 1 55 8 8 LYS N N 124.660 . 1 56 9 9 GLU H H 8.969 . 1 57 9 9 GLU HA H 4.592 . 1 58 9 9 GLU HB2 H 2.376 . 2 59 9 9 GLU HG2 H 2.651 . 2 60 9 9 GLU C C 177.176 . 1 61 9 9 GLU CA C 57.890 . 1 62 9 9 GLU CB C 30.564 . 1 63 9 9 GLU CG C 36.923 . 1 64 9 9 GLU N N 124.482 . 1 65 10 10 GLN H H 8.780 . 1 66 10 10 GLN HA H 4.671 . 1 67 10 10 GLN HB2 H 2.440 . 2 68 10 10 GLN HG2 H 2.751 . 2 69 10 10 GLN C C 176.019 . 1 70 10 10 GLN CA C 56.792 . 1 71 10 10 GLN CB C 30.156 . 1 72 10 10 GLN CG C 34.172 . 1 73 10 10 GLN N N 121.793 . 1 74 11 11 ASP H H 8.723 . 1 75 11 11 ASP HA H 5.056 . 1 76 11 11 ASP HB2 H 2.972 . 2 77 11 11 ASP CA C 54.731 . 1 78 11 11 ASP CB C 41.950 . 1 79 11 11 ASP N N 123.287 . 1 80 12 12 VAL H H 8.161 . 1 81 12 12 VAL HA H 4.413 . 1 82 12 12 VAL HB H 2.432 . 1 83 12 12 VAL HG1 H 1.306 . 2 84 12 12 VAL HG2 H 1.129 . 2 85 12 12 VAL C C 177.504 . 1 86 12 12 VAL CA C 63.179 . 1 87 12 12 VAL CB C 33.943 . 1 88 12 12 VAL CG1 C 21.501 . 1 89 12 12 VAL CG2 C 24.651 . 1 90 12 12 VAL N N 120.400 . 1 91 13 13 LEU H H 9.108 . 1 92 13 13 LEU HA H 4.896 . 1 93 13 13 LEU HB2 H 2.190 . 2 94 13 13 LEU HB3 H 2.015 . 2 95 13 13 LEU HD2 H 1.083 . 2 96 13 13 LEU HG H 1.243 . 1 97 13 13 LEU C C 178.188 . 1 98 13 13 LEU CA C 55.392 . 1 99 13 13 LEU CB C 43.492 . 1 100 13 13 LEU CD1 C 27.002 . 1 101 13 13 LEU CD2 C 24.838 . 1 102 13 13 LEU CG C 28.282 . 1 103 13 13 LEU N N 126.722 . 1 104 14 14 THR H H 9.407 . 1 105 14 14 THR HA H 4.915 . 1 106 14 14 THR HB H 3.572 . 1 107 14 14 THR HG2 H 1.995 . 1 108 14 14 THR C C 175.548 . 1 109 14 14 THR CA C 60.902 . 1 110 14 14 THR CB C 68.468 . 1 111 14 14 THR N N 117.267 . 1 112 15 15 PRO HA H 4.163 . 1 113 15 15 PRO HB2 H 2.189 . 2 114 15 15 PRO HB3 H 2.070 . 2 115 15 15 PRO HD2 H 3.380 . 2 116 15 15 PRO HG2 H 1.868 . 2 117 15 15 PRO C C 180.050 . 1 118 15 15 PRO CA C 67.248 . 1 119 15 15 PRO CB C 32.389 . 1 120 15 15 PRO CD C 50.793 . 1 121 15 15 PRO CG C 28.702 . 1 122 16 16 ARG H H 8.638 . 1 123 16 16 ARG HA H 4.361 . 1 124 16 16 ARG HB2 H 2.073 . 2 125 16 16 ARG HB3 H 2.395 . 2 126 16 16 ARG HD2 H 3.494 . 2 127 16 16 ARG HG2 H 1.902 . 2 128 16 16 ARG CA C 59.800 . 1 129 16 16 ARG CB C 30.637 . 1 130 16 16 ARG CD C 43.608 . 1 131 16 16 ARG CG C 26.702 . 1 132 16 16 ARG N N 120.236 . 1 133 17 17 GLU H H 8.078 . 1 134 17 17 GLU HA H 4.047 . 1 135 17 17 GLU HB2 H 2.062 . 2 136 17 17 GLU HG2 H 2.501 . 2 137 17 17 GLU HG3 H 2.790 . 2 138 17 17 GLU C C 178.812 . 1 139 17 17 GLU CA C 60.461 . 1 140 17 17 GLU CB C 30.049 . 1 141 17 17 GLU CG C 38.075 . 1 142 17 17 GLU N N 121.299 . 1 143 18 18 CYS H H 8.832 . 1 144 18 18 CYS HA H 4.266 . 1 145 18 18 CYS HB2 H 3.188 . 2 146 18 18 CYS HB3 H 3.430 . 2 147 18 18 CYS C C 176.940 . 1 148 18 18 CYS CA C 65.089 . 1 149 18 18 CYS CB C 27.258 . 1 150 18 18 CYS N N 119.030 . 1 151 19 19 LEU H H 8.229 . 1 152 19 19 LEU HA H 4.476 . 1 153 19 19 LEU HB2 H 1.268 . 2 154 19 19 LEU HB3 H 2.057 . 2 155 19 19 LEU HD1 H 1.282 . 2 156 19 19 LEU HD2 H 0.967 . 2 157 19 19 LEU HG H 2.157 . 1 158 19 19 LEU C C 179.900 . 1 159 19 19 LEU CA C 58.264 . 1 160 19 19 LEU CB C 42.611 . 1 161 19 19 LEU CD1 C 25.077 . 1 162 19 19 LEU CD2 C 19.615 . 1 163 19 19 LEU CG C 27.106 . 1 164 19 19 LEU N N 122.781 . 1 165 20 20 ILE H H 8.536 . 1 166 20 20 ILE HA H 3.746 . 1 167 20 20 ILE HB H 2.221 . 1 168 20 20 ILE HD1 H 1.187 . 1 169 20 20 ILE HG12 H 1.123 . 1 170 20 20 ILE HG2 H 1.091 . 2 171 20 20 ILE C C 178.578 . 1 172 20 20 ILE CA C 66.852 . 1 173 20 20 ILE CB C 38.864 . 1 174 20 20 ILE CD1 C 15.885 . 1 175 20 20 ILE CG1 C 30.878 . 2 176 20 20 ILE CG2 C 16.973 . 1 177 20 20 ILE N N 120.457 . 1 178 21 21 LEU H H 8.615 . 1 179 21 21 LEU HA H 4.315 . 1 180 21 21 LEU HB2 H 1.150 . 2 181 21 21 LEU HD1 H 1.222 . 2 182 21 21 LEU HD2 H 1.163 . 2 183 21 21 LEU HG H 2.208 . 1 184 21 21 LEU C C 178.868 . 1 185 21 21 LEU CA C 58.477 . 1 186 21 21 LEU CB C 42.537 . 1 187 21 21 LEU CD1 C 24.295 . 1 188 21 21 LEU CD2 C 26.991 . 1 189 21 21 LEU CG C 25.655 . 1 190 21 21 LEU N N 121.317 . 1 191 22 22 GLN H H 8.685 . 1 192 22 22 GLN HA H 4.435 . 1 193 22 22 GLN HB2 H 2.469 . 2 194 22 22 GLN HG2 H 2.803 . 2 195 22 22 GLN HG3 H 2.994 . 2 196 22 22 GLN C C 176.109 . 1 197 22 22 GLN CA C 59.800 . 1 198 22 22 GLN CB C 29.241 . 1 199 22 22 GLN CG C 35.415 . 1 200 22 22 GLN N N 120.712 . 1 201 23 23 GLU H H 8.162 . 1 202 23 23 GLU HA H 4.652 . 1 203 23 23 GLU HB2 H 2.535 . 2 204 23 23 GLU HB3 H 2.646 . 2 205 23 23 GLU HG2 H 2.998 . 2 206 23 23 GLU C C 179.818 . 1 207 23 23 GLU CA C 58.698 . 1 208 23 23 GLU CB C 30.564 . 1 209 23 23 GLU CG C 35.060 . 1 210 23 23 GLU N N 120.575 . 1 211 24 24 VAL H H 9.067 . 1 212 24 24 VAL HA H 3.762 . 1 213 24 24 VAL HB H 2.792 . 1 214 24 24 VAL HG1 H 1.237 . 2 215 24 24 VAL HG2 H 1.402 . 2 216 24 24 VAL C C 175.342 . 1 217 24 24 VAL CA C 66.925 . 1 218 24 24 VAL CB C 31.812 . 1 219 24 24 VAL CG1 C 23.470 . 1 220 24 24 VAL CG2 C 22.869 . 1 221 24 24 VAL N N 124.450 . 1 222 25 25 GLU H H 8.862 . 1 223 25 25 GLU HA H 4.462 . 1 224 25 25 GLU HB2 H 2.037 . 2 225 25 25 GLU HB3 H 1.790 . 2 226 25 25 GLU HG2 H 2.627 . 2 227 25 25 GLU HG3 H 2.401 . 2 228 25 25 GLU C C 177.660 . 1 229 25 25 GLU CA C 59.873 . 1 230 25 25 GLU CB C 29.682 . 1 231 25 25 GLU CG C 36.302 . 1 232 25 25 GLU N N 124.560 . 1 233 26 26 LYS H H 7.391 . 1 234 26 26 LYS HA H 4.396 . 1 235 26 26 LYS HB2 H 1.776 . 2 236 26 26 LYS HB3 H 2.088 . 2 237 26 26 LYS HD2 H 1.617 . 2 238 26 26 LYS HE2 H 3.119 . 2 239 26 26 LYS HE3 H 3.248 . 2 240 26 26 LYS C C 177.153 . 1 241 26 26 LYS CA C 58.037 . 1 242 26 26 LYS CB C 34.383 . 1 243 26 26 LYS CD C 30.595 . 1 244 26 26 LYS CE C 42.965 . 1 245 26 26 LYS CG C 29.639 . 1 246 26 26 LYS N N 118.186 . 1 247 27 27 GLY H H 8.385 . 1 248 27 27 GLY HA2 H 4.021 . 2 249 27 27 GLY HA3 H 4.534 . 2 250 27 27 GLY C C 175.251 . 1 251 27 27 GLY CA C 45.549 . 1 252 27 27 GLY N N 107.678 . 1 253 28 28 PHE H H 7.412 . 1 254 28 28 PHE HA H 5.253 . 1 255 28 28 PHE HB2 H 3.068 . 2 256 28 28 PHE C C 177.644 . 1 257 28 28 PHE CA C 57.963 . 1 258 28 28 PHE CB C 40.113 . 1 259 28 28 PHE N N 121.809 . 1 260 29 29 THR H H 10.154 . 1 261 29 29 THR HA H 5.133 . 1 262 29 29 THR HB H 4.695 . 1 263 29 29 THR HG1 H 1.775 . 1 264 29 29 THR HG2 H 1.630 . 1 265 29 29 THR C C 175.263 . 1 266 29 29 THR CA C 61.710 . 1 267 29 29 THR CB C 71.700 . 1 268 29 29 THR CG2 C 22.394 . 1 269 29 29 THR N N 117.373 . 1 270 30 30 ASN H H 9.664 . 1 271 30 30 ASN HA H 4.645 . 1 272 30 30 ASN HB2 H 2.819 . 2 273 30 30 ASN HB3 H 3.304 . 2 274 30 30 ASN C C 177.964 . 1 275 30 30 ASN CA C 57.229 . 1 276 30 30 ASN CB C 36.954 . 1 277 30 30 ASN N N 121.997 . 1 278 31 31 GLN H H 9.058 . 1 279 31 31 GLN HA H 4.169 . 1 280 31 31 GLN HB2 H 2.265 . 2 281 31 31 GLN HG2 H 2.604 . 2 282 31 31 GLN HG3 H 2.739 . 2 283 31 31 GLN C C 177.302 . 1 284 31 31 GLN CA C 58.918 . 1 285 31 31 GLN CB C 29.902 . 1 286 31 31 GLN CG C 34.115 . 1 287 31 31 GLN N N 120.776 . 1 288 32 32 GLU H H 8.001 . 1 289 32 32 GLU HA H 4.413 . 1 290 32 32 GLU HB2 H 2.082 . 2 291 32 32 GLU HG2 H 2.642 . 2 292 32 32 GLU HG3 H 2.825 . 2 293 32 32 GLU C C 180.791 . 1 294 32 32 GLU CA C 59.570 . 1 295 32 32 GLU CB C 30.173 . 1 296 32 32 GLU CG C 38.343 . 1 297 32 32 GLU N N 121.269 . 1 298 33 33 ILE H H 8.988 . 1 299 33 33 ILE HA H 3.934 . 1 300 33 33 ILE HB H 2.487 . 1 301 33 33 ILE HD1 H 1.123 . 1 302 33 33 ILE HG12 H 1.117 . 1 303 33 33 ILE HG13 H 1.215 . 1 304 33 33 ILE HG2 H 2.198 . 2 305 33 33 ILE C C 177.284 . 1 306 33 33 ILE CA C 66.484 . 1 307 33 33 ILE CB C 38.864 . 1 308 33 33 ILE CD1 C 14.780 . 1 309 33 33 ILE CG1 C 29.880 . 2 310 33 33 ILE CG2 C 18.823 . 1 311 33 33 ILE N N 123.360 . 1 312 34 34 ALA H H 8.483 . 1 313 34 34 ALA HA H 3.984 . 1 314 34 34 ALA HB H 1.787 . 1 315 34 34 ALA C C 180.058 . 1 316 34 34 ALA CA C 56.788 . 1 317 34 34 ALA CB C 17.855 . 1 318 34 34 ALA N N 125.146 . 1 319 35 35 ASP H H 8.646 . 1 320 35 35 ASP HA H 4.677 . 1 321 35 35 ASP HB2 H 2.983 . 2 322 35 35 ASP C C 179.385 . 1 323 35 35 ASP CA C 57.669 . 1 324 35 35 ASP CB C 40.627 . 1 325 35 35 ASP N N 118.679 . 1 326 36 36 ALA H H 8.331 . 1 327 36 36 ALA HA H 4.357 . 1 328 36 36 ALA HB H 1.721 . 1 329 36 36 ALA C C 179.948 . 1 330 36 36 ALA CA C 55.319 . 1 331 36 36 ALA CB C 19.031 . 1 332 36 36 ALA N N 124.797 . 1 333 37 37 LEU H H 8.443 . 1 334 37 37 LEU HA H 4.573 . 1 335 37 37 LEU HB2 H 1.080 . 2 336 37 37 LEU HD1 H 1.045 . 2 337 37 37 LEU HD2 H 1.102 . 2 338 37 37 LEU HG H 2.153 . 1 339 37 37 LEU C C 176.476 . 1 340 37 37 LEU CA C 55.144 . 1 341 37 37 LEU CB C 42.170 . 1 342 37 37 LEU CD1 C 26.276 . 1 343 37 37 LEU CD2 C 23.107 . 1 344 37 37 LEU CG C 28.154 . 1 345 37 37 LEU N N 116.945 . 1 346 38 38 HIS H H 8.103 . 1 347 38 38 HIS HA H 4.676 . 1 348 38 38 HIS HB2 H 2.390 . 2 349 38 38 HIS HB3 H 2.739 . 2 350 38 38 HIS C C 174.242 . 1 351 38 38 HIS CA C 56.861 . 1 352 38 38 HIS CB C 26.230 . 1 353 38 38 HIS N N 118.104 . 1 354 39 39 LEU H H 8.821 . 1 355 39 39 LEU HA H 5.191 . 1 356 39 39 LEU HB2 H 1.088 . 2 357 39 39 LEU HB3 H 1.288 . 2 358 39 39 LEU HD1 H 1.226 . 2 359 39 39 LEU HG H 1.932 . 1 360 39 39 LEU C C 176.183 . 1 361 39 39 LEU CA C 53.115 . 1 362 39 39 LEU CB C 47.679 . 1 363 39 39 LEU CD1 C 23.218 . 1 364 39 39 LEU CG C 26.183 . 1 365 39 39 LEU N N 121.598 . 1 366 40 40 SER H H 8.856 . 1 367 40 40 SER HA H 4.815 . 1 368 40 40 SER HB2 H 4.251 . 2 369 40 40 SER HB3 H 4.309 . 2 370 40 40 SER C C 176.068 . 1 371 40 40 SER CA C 57.743 . 1 372 40 40 SER CB C 65.089 . 1 373 40 40 SER N N 117.041 . 1 374 41 41 LYS H H 9.471 . 1 375 41 41 LYS HA H 4.064 . 1 376 41 41 LYS HB2 H 2.038 . 2 377 41 41 LYS HB3 H 2.141 . 2 378 41 41 LYS HD2 H 1.753 . 2 379 41 41 LYS HD3 H 1.515 . 2 380 41 41 LYS HE2 H 3.363 . 2 381 41 41 LYS HG2 H 1.161 . 2 382 41 41 LYS C C 178.829 . 1 383 41 41 LYS CA C 61.416 . 1 384 41 41 LYS CB C 32.547 . 1 385 41 41 LYS CD C 29.726 . 1 386 41 41 LYS CE C 42.232 . 1 387 41 41 LYS CG C 25.969 . 1 388 41 41 LYS N N 126.375 . 1 389 42 42 ARG H H 8.775 . 1 390 42 42 ARG HA H 4.442 . 1 391 42 42 ARG HB2 H 2.049 . 2 392 42 42 ARG HB3 H 2.174 . 2 393 42 42 ARG HD2 H 3.536 . 2 394 42 42 ARG HG2 H 1.252 . 2 395 42 42 ARG C C 178.646 . 1 396 42 42 ARG CA C 59.506 . 1 397 42 42 ARG CB C 30.417 . 1 398 42 42 ARG CD C 43.844 . 1 399 42 42 ARG CG C 27.340 . 1 400 42 42 ARG N N 120.034 . 1 401 43 43 SER H H 8.358 . 1 402 43 43 SER HA H 4.619 . 1 403 43 43 SER C C 178.004 . 1 404 43 43 SER CA C 62.444 . 1 405 43 43 SER CB C 63.473 . 1 406 43 43 SER N N 118.122 . 1 407 44 44 ILE H H 8.095 . 1 408 44 44 ILE HA H 4.060 . 1 409 44 44 ILE HB H 2.153 . 1 410 44 44 ILE HD1 H 1.165 . 1 411 44 44 ILE HG12 H 1.184 . 1 412 44 44 ILE HG13 H 1.599 . 1 413 44 44 ILE HG2 H 1.029 . 2 414 44 44 ILE C C 178.124 . 1 415 44 44 ILE CA C 63.032 . 1 416 44 44 ILE CB C 35.926 . 1 417 44 44 ILE CD1 C 11.636 . 1 418 44 44 ILE CG1 C 27.944 . 2 419 44 44 ILE CG2 C 17.572 . 1 420 44 44 ILE N N 124.197 . 1 421 45 45 GLU H H 8.740 . 1 422 45 45 GLU HA H 4.160 . 1 423 45 45 GLU HB2 H 2.348 . 2 424 45 45 GLU HG2 H 2.572 . 2 425 45 45 GLU C C 178.477 . 1 426 45 45 GLU CA C 60.681 . 1 427 45 45 GLU CB C 29.535 . 1 428 45 45 GLU CG C 37.493 . 1 429 45 45 GLU N N 121.575 . 1 430 46 46 TYR H H 8.942 . 1 431 46 46 TYR HA H 4.686 . 1 432 46 46 TYR HB2 H 3.386 . 2 433 46 46 TYR HB3 H 3.552 . 2 434 46 46 TYR C C 180.009 . 1 435 46 46 TYR CA C 61.508 . 1 436 46 46 TYR CB C 38.380 . 1 437 46 46 TYR N N 122.762 . 1 438 47 47 SER H H 8.763 . 1 439 47 47 SER HA H 4.763 . 1 440 47 47 SER C C 176.335 . 1 441 47 47 SER CA C 63.619 . 1 442 47 47 SER CB C 64.648 . 1 443 47 47 SER N N 120.509 . 1 444 48 48 LEU H H 8.982 . 1 445 48 48 LEU HA H 4.059 . 1 446 48 48 LEU HB2 H 1.825 . 2 447 48 48 LEU HD1 H 1.176 . 2 448 48 48 LEU HD2 H 1.025 . 2 449 48 48 LEU HG H 2.051 . 1 450 48 48 LEU C C 177.469 . 1 451 48 48 LEU CA C 58.845 . 1 452 48 48 LEU CB C 41.435 . 1 453 48 48 LEU CD1 C 23.686 . 1 454 48 48 LEU CD2 C 25.650 . 1 455 48 48 LEU CG C 26.844 . 1 456 48 48 LEU N N 125.010 . 1 457 49 49 THR H H 8.152 . 1 458 49 49 THR HA H 4.497 . 1 459 49 49 THR HB H 3.914 . 1 460 49 49 THR HG2 H 1.576 . 1 461 49 49 THR C C 176.481 . 1 462 49 49 THR CA C 67.733 . 1 463 49 49 THR CB C 68.982 . 1 464 49 49 THR CG2 C 22.453 . 1 465 49 49 THR N N 117.304 . 1 466 50 50 SER H H 7.750 . 1 467 50 50 SER HA H 4.557 . 1 468 50 50 SER C C 177.448 . 1 469 50 50 SER CA C 61.636 . 1 470 50 50 SER CB C 63.105 . 1 471 50 50 SER N N 117.612 . 1 472 51 51 ILE H H 8.895 . 1 473 51 51 ILE HA H 3.672 . 1 474 51 51 ILE HB H 2.349 . 1 475 51 51 ILE HD1 H 1.319 . 1 476 51 51 ILE HG12 H 1.248 . 1 477 51 51 ILE HG2 H 1.827 . 2 478 51 51 ILE C C 177.775 . 1 479 51 51 ILE CA C 66.705 . 1 480 51 51 ILE CB C 38.864 . 1 481 51 51 ILE CD1 C 14.246 . 1 482 51 51 ILE CG1 C 29.914 . 2 483 51 51 ILE CG2 C 19.077 . 1 484 51 51 ILE N N 123.035 . 1 485 52 52 PHE H H 9.272 . 1 486 52 52 PHE HA H 4.721 . 1 487 52 52 PHE HB2 H 3.651 . 2 488 52 52 PHE C C 179.508 . 1 489 52 52 PHE CA C 58.477 . 1 490 52 52 PHE CB C 36.514 . 1 491 52 52 PHE N N 121.012 . 1 492 53 53 ASN H H 8.431 . 1 493 53 53 ASN HA H 5.012 . 1 494 53 53 ASN HB2 H 2.809 . 2 495 53 53 ASN C C 179.987 . 1 496 53 53 ASN CA C 56.568 . 1 497 53 53 ASN CB C 39.232 . 1 498 53 53 ASN N N 119.329 . 1 499 54 54 LYS H H 8.953 . 1 500 54 54 LYS HA H 4.430 . 1 501 54 54 LYS HB2 H 1.803 . 2 502 54 54 LYS HB3 H 2.184 . 2 503 54 54 LYS HE2 H 3.305 . 2 504 54 54 LYS C C 179.027 . 1 505 54 54 LYS CA C 60.755 . 1 506 54 54 LYS CB C 34.265 . 1 507 54 54 LYS CD C 31.865 . 1 508 54 54 LYS CE C 42.779 . 1 509 54 54 LYS N N 122.642 . 1 510 55 55 LEU H H 8.687 . 1 511 55 55 LEU HA H 4.738 . 1 512 55 55 LEU HB2 H 2.042 . 2 513 55 55 LEU HB3 H 2.261 . 2 514 55 55 LEU HD1 H 1.164 . 2 515 55 55 LEU HG H 1.207 . 1 516 55 55 LEU C C 176.334 . 1 517 55 55 LEU CA C 55.172 . 1 518 55 55 LEU CB C 43.125 . 1 519 55 55 LEU CD1 C 27.290 . 1 520 55 55 LEU CD2 C 22.141 . 1 521 55 55 LEU CG C 28.502 . 1 522 55 55 LEU N N 116.534 . 1 523 56 56 ASN H H 8.268 . 1 524 56 56 ASN HA H 4.830 . 1 525 56 56 ASN CA C 54.805 . 1 526 56 56 ASN CB C 37.836 . 1 527 56 56 ASN N N 119.886 . 1 528 57 57 VAL H H 8.520 . 1 529 57 57 VAL HA H 4.434 . 1 530 57 57 VAL HB H 2.460 . 1 531 57 57 VAL HG1 H 0.987 . 2 532 57 57 VAL HG2 H 1.150 . 2 533 57 57 VAL C C 176.025 . 1 534 57 57 VAL CA C 59.726 . 1 535 57 57 VAL CB C 36.293 . 1 536 57 57 VAL CG1 C 22.815 . 1 537 57 57 VAL CG2 C 17.180 . 1 538 57 57 VAL N N 111.247 . 1 539 58 58 GLY H H 8.532 . 1 540 58 58 GLY HA2 H 3.872 . 2 541 58 58 GLY HA3 H 4.603 . 2 542 58 58 GLY C C 174.042 . 1 543 58 58 GLY CA C 45.108 . 1 544 58 58 GLY N N 105.653 . 1 545 59 59 SER H H 7.053 . 1 546 59 59 SER HA H 4.869 . 1 547 59 59 SER C C 174.166 . 1 548 59 59 SER CA C 57.302 . 1 549 59 59 SER CB C 66.998 . 1 550 59 59 SER N N 113.202 . 1 551 60 60 ARG H H 9.545 . 1 552 60 60 ARG HA H 4.343 . 1 553 60 60 ARG HB2 H 2.118 . 2 554 60 60 ARG HB3 H 2.381 . 2 555 60 60 ARG HD2 H 3.799 . 2 556 60 60 ARG C C 177.168 . 1 557 60 60 ARG CA C 60.461 . 1 558 60 60 ARG CB C 31.665 . 1 559 60 60 ARG CD C 44.479 . 1 560 60 60 ARG CG C 28.804 . 1 561 60 60 ARG N N 124.076 . 1 562 61 61 THR H H 8.325 . 1 563 61 61 THR HA H 4.417 . 1 564 61 61 THR HB H 4.264 . 1 565 61 61 THR HG2 H 1.593 . 1 566 61 61 THR C C 177.480 . 1 567 61 61 THR CA C 66.117 . 1 568 61 61 THR CB C 68.908 . 1 569 61 61 THR CG2 C 22.638 . 1 570 61 61 THR N N 114.219 . 1 571 62 62 GLU H H 7.830 . 1 572 62 62 GLU HA H 4.317 . 1 573 62 62 GLU HB2 H 2.313 . 2 574 62 62 GLU HG2 H 2.630 . 2 575 62 62 GLU C C 178.445 . 1 576 62 62 GLU CA C 59.432 . 1 577 62 62 GLU CB C 31.445 . 1 578 62 62 GLU CG C 37.367 . 1 579 62 62 GLU N N 123.780 . 1 580 63 63 ALA H H 8.373 . 1 581 63 63 ALA HA H 4.291 . 1 582 63 63 ALA HB H 1.837 . 1 583 63 63 ALA C C 178.375 . 1 584 63 63 ALA CA C 55.833 . 1 585 63 63 ALA CB C 19.033 . 1 586 63 63 ALA N N 121.874 . 1 587 64 64 VAL H H 7.891 . 1 588 64 64 VAL HA H 4.636 . 1 589 64 64 VAL HB H 2.515 . 1 590 64 64 VAL HG1 H 1.249 . 2 591 64 64 VAL HG2 H 1.411 . 2 592 64 64 VAL C C 177.309 . 1 593 64 64 VAL CA C 67.219 . 1 594 64 64 VAL CB C 32.694 . 1 595 64 64 VAL CG1 C 24.273 . 1 596 64 64 VAL CG2 C 22.154 . 1 597 64 64 VAL N N 118.055 . 1 598 65 65 LEU H H 7.856 . 1 599 65 65 LEU HA H 4.357 . 1 600 65 65 LEU HB2 H 1.232 . 2 601 65 65 LEU HD1 H 1.234 . 2 602 65 65 LEU HG H 2.097 . 1 603 65 65 LEU C C 180.839 . 1 604 65 65 LEU CA C 58.992 . 1 605 65 65 LEU CB C 42.537 . 1 606 65 65 LEU CD1 C 25.546 . 1 607 65 65 LEU CD2 C 24.114 . 1 608 65 65 LEU CG C 27.393 . 1 609 65 65 LEU N N 120.652 . 1 610 66 66 ILE H H 8.633 . 1 611 66 66 ILE HA H 4.347 . 1 612 66 66 ILE HB H 2.323 . 1 613 66 66 ILE HD1 H 1.172 . 1 614 66 66 ILE HG12 H 1.782 . 1 615 66 66 ILE HG13 H 1.945 . 1 616 66 66 ILE HG2 H 1.353 . 2 617 66 66 ILE C C 178.172 . 1 618 66 66 ILE CA C 62.738 . 1 619 66 66 ILE CB C 37.248 . 1 620 66 66 ILE CD1 C 11.172 . 1 621 66 66 ILE CG1 C 29.655 . 2 622 66 66 ILE CG2 C 19.113 . 1 623 66 66 ILE N N 122.730 . 1 624 67 67 ALA H H 8.737 . 1 625 67 67 ALA HA H 4.419 . 1 626 67 67 ALA HB H 1.764 . 1 627 67 67 ALA C C 180.535 . 1 628 67 67 ALA CA C 55.760 . 1 629 67 67 ALA CB C 19.398 . 1 630 67 67 ALA N N 125.463 . 1 631 68 68 LYS H H 8.858 . 1 632 68 68 LYS HA H 4.633 . 1 633 68 68 LYS HB2 H 1.995 . 2 634 68 68 LYS HB3 H 2.259 . 2 635 68 68 LYS HD2 H 1.786 . 2 636 68 68 LYS HE2 H 3.254 . 2 637 68 68 LYS HG2 H 1.174 . 2 638 68 68 LYS C C 180.542 . 1 639 68 68 LYS CA C 59.421 . 1 640 68 68 LYS CB C 32.914 . 1 641 68 68 LYS CD C 29.594 . 1 642 68 68 LYS CE C 42.190 . 1 643 68 68 LYS CG C 25.511 . 1 644 68 68 LYS N N 119.932 . 1 645 69 69 SER H H 8.504 . 1 646 69 69 SER HA H 4.655 . 1 647 69 69 SER C C 176.416 . 1 648 69 69 SER CA C 61.783 . 1 649 69 69 SER CB C 63.546 . 1 650 69 69 SER N N 119.492 . 1 651 70 70 ASP H H 8.759 . 1 652 70 70 ASP HA H 5.098 . 1 653 70 70 ASP HB2 H 3.120 . 2 654 70 70 ASP C C 177.276 . 1 655 70 70 ASP CA C 55.392 . 1 656 70 70 ASP CB C 41.656 . 1 657 70 70 ASP N N 122.177 . 1 658 71 71 GLY H H 8.259 . 1 659 71 71 GLY HA2 H 4.338 . 2 660 71 71 GLY HA3 H 4.472 . 2 661 71 71 GLY C C 175.200 . 1 662 71 71 GLY CA C 46.651 . 1 663 71 71 GLY N N 109.989 . 1 664 72 72 VAL H H 8.350 . 1 665 72 72 VAL HA H 4.408 . 1 666 72 72 VAL HB H 2.528 . 1 667 72 72 VAL HG1 H 1.272 . 2 668 72 72 VAL HG2 H 1.332 . 2 669 72 72 VAL C C 175.333 . 1 670 72 72 VAL CA C 63.619 . 1 671 72 72 VAL CB C 33.355 . 1 672 72 72 VAL CG1 C 25.349 . 1 673 72 72 VAL CG2 C 21.662 . 1 674 72 72 VAL N N 119.689 . 1 675 73 73 LEU H H 7.493 . 1 676 73 73 LEU CA C 55.906 . 1 677 73 73 LEU CB C 45.549 . 1 678 73 73 LEU N N 127.560 . 1 stop_ save_