data_15378 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the S. aureus VraR DNA binding domain ; _BMRB_accession_number 15378 _BMRB_flat_file_name bmr15378.str _Entry_type original _Submission_date 2007-07-13 _Accession_date 2007-07-13 _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 Donaldson Logan W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 268 "13C chemical shifts" 239 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-03 update BMRB 'complete entry citation' 2008-03-13 original author 'original release' stop_ _Original_release_date 2015-07-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The NMR Structure of the Staphylococcus aureus Response Regulator VraR DNA Binding Domain Reveals a Dynamic Relationship between It and Its Associated Receiver Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18293926 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Donaldson Logan W. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3379 _Page_last 3388 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name VraR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label VraR $VraR stop_ _System_molecular_weight 10625.2 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'DNA binding domain' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_VraR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VraR _Molecular_mass 10625.2 _Mol_thiol_state 'all free' loop_ _Biological_function 'DNA binding domain' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; GSSHHHHHHSSGLVPRGSHM KKRAELELYEMLTEREMEIL LLIAKGYSNQEIASASHITI KTVKTHVSNILSKLEVQDRT QAVIYAFQHNLIQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 GLY 2 -19 SER 3 -18 SER 4 -17 HIS 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 SER 11 -10 SER 12 -9 GLY 13 -8 LEU 14 -7 VAL 15 -6 PRO 16 -5 ARG 17 -4 GLY 18 -3 SER 19 -2 HIS 20 -1 MET 21 0 LYS 22 1 LYS 23 2 ARG 24 3 ALA 25 4 GLU 26 5 LEU 27 6 GLU 28 7 LEU 29 8 TYR 30 9 GLU 31 10 MET 32 11 LEU 33 12 THR 34 13 GLU 35 14 ARG 36 15 GLU 37 16 MET 38 17 GLU 39 18 ILE 40 19 LEU 41 20 LEU 42 21 LEU 43 22 ILE 44 23 ALA 45 24 LYS 46 25 GLY 47 26 TYR 48 27 SER 49 28 ASN 50 29 GLN 51 30 GLU 52 31 ILE 53 32 ALA 54 33 SER 55 34 ALA 56 35 SER 57 36 HIS 58 37 ILE 59 38 THR 60 39 ILE 61 40 LYS 62 41 THR 63 42 VAL 64 43 LYS 65 44 THR 66 45 HIS 67 46 VAL 68 47 SER 69 48 ASN 70 49 ILE 71 50 LEU 72 51 SER 73 52 LYS 74 53 LEU 75 54 GLU 76 55 VAL 77 56 GLN 78 57 ASP 79 58 ARG 80 59 THR 81 60 GLN 82 61 ALA 83 62 VAL 84 63 ILE 85 64 TYR 86 65 ALA 87 66 PHE 88 67 GLN 89 68 HIS 90 69 ASN 91 70 LEU 92 71 ILE 93 72 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 11024 "VRAR DNA binding domain" 100.00 91 97.85 97.85 3.29e-55 PDB 2RNJ "Nmr Structure Of The S. Aureus Vrar Dna Binding Domain" 100.00 91 97.85 97.85 3.29e-55 GB EUS58931 "response regulator protein vraR, partial [Staphylococcus aureus M0064]" 65.59 61 100.00 100.00 1.51e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $VraR 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus Mu50 vraR 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 $VraR 'recombinant technology' . Escherichia coli BL21:DE3 pET15b 'inserted into NdeI and BamHI restriction sites' 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 $VraR 0.3 mM '[U-98% 15N]' NaCl 750 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VraR 0.3 mM '[U-98% 13C; U-98% 15N]' NaCl 750 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.17 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details custom save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model NMRS _Field_strength 600 _Details 'with Gen3 salt tolerant cold 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _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' 750 . mM pH 7.8 . pH pressure 1 . atm temperature 308.15 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_assignments_vrar _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' 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 VraR _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 7 28 LEU HA H 3.964 . 1 2 7 28 LEU HB2 H 1.683 . 2 3 7 28 LEU HB3 H 1.683 . 2 4 7 28 LEU HD1 H 0.946 . 2 5 7 28 LEU C C 179.421 . 1 6 7 28 LEU CA C 57.839 . 1 7 7 28 LEU CB C 40.261 . 1 8 7 28 LEU CD1 C 25.869 . 1 9 8 29 TYR H H 7.239 . 1 10 8 29 TYR HA H 4.170 . 1 11 8 29 TYR HB2 H 2.030 . 2 12 8 29 TYR HB3 H 3.000 . 2 13 8 29 TYR HD1 H 7.135 . 2 14 8 29 TYR HE1 H 6.713 . 2 15 8 29 TYR C C 176.983 . 1 16 8 29 TYR CA C 59.011 . 1 17 8 29 TYR CB C 36.745 . 1 18 8 29 TYR CE1 C 118.336 . 2 19 8 29 TYR N N 110.887 . 1 20 9 30 GLU H H 7.327 . 1 21 9 30 GLU HA H 4.090 . 1 22 9 30 GLU HB2 H 2.014 . 2 23 9 30 GLU HB3 H 1.794 . 2 24 9 30 GLU C C 176.977 . 1 25 9 30 GLU CA C 57.839 . 1 26 9 30 GLU CB C 29.714 . 1 27 9 30 GLU N N 121.965 . 1 28 10 31 MET H H 7.618 . 1 29 10 31 MET HA H 4.483 . 1 30 10 31 MET HB2 H 2.661 . 2 31 10 31 MET C C 177.701 . 1 32 10 31 MET CA C 55.495 . 1 33 10 31 MET CB C 33.230 . 1 34 10 31 MET N N 114.652 . 1 35 11 32 LEU H H 7.421 . 1 36 11 32 LEU HA H 4.560 . 1 37 11 32 LEU HB2 H 1.734 . 2 38 11 32 LEU HB3 H 2.030 . 2 39 11 32 LEU HD1 H 0.923 . 4 40 11 32 LEU HD2 H 0.920 . 2 41 11 32 LEU C C 178.091 . 1 42 11 32 LEU CA C 55.495 . 1 43 11 32 LEU CB C 41.433 . 1 44 11 32 LEU CD1 C 27.370 . 2 45 11 32 LEU CD2 C 23.855 . 2 46 11 32 LEU N N 120.257 . 1 47 12 33 THR H H 9.330 . 1 48 12 33 THR HA H 4.330 . 1 49 12 33 THR HG2 H 1.327 . 1 50 12 33 THR CA C 61.354 . 1 51 12 33 THR CB C 70.729 . 1 52 12 33 THR CG2 C 21.841 . 1 53 12 33 THR N N 115.165 . 1 54 14 35 ARG HA H 4.130 . 1 55 14 35 ARG HB2 H 1.575 . 2 56 14 35 ARG HB3 H 1.253 . 2 57 14 35 ARG HD2 H 3.091 . 2 58 14 35 ARG HD3 H 3.194 . 2 59 14 35 ARG HG2 H 1.912 . 2 60 14 35 ARG C C 178.328 . 1 61 14 35 ARG CA C 57.839 . 1 62 14 35 ARG CB C 29.714 . 1 63 14 35 ARG CD C 42.605 . 1 64 14 35 ARG CG C 26.198 . 1 65 15 36 GLU H H 7.596 . 1 66 15 36 GLU HA H 3.558 . 1 67 15 36 GLU HB2 H 2.301 . 2 68 15 36 GLU HG2 H 2.301 . 2 69 15 36 GLU C C 178.285 . 1 70 15 36 GLU CA C 59.011 . 1 71 15 36 GLU CB C 29.714 . 1 72 15 36 GLU CG C 37.917 . 1 73 15 36 GLU N N 118.429 . 1 74 16 37 MET H H 8.655 . 1 75 16 37 MET HA H 4.268 . 1 76 16 37 MET HB2 H 2.716 . 2 77 16 37 MET HB3 H 2.242 . 2 78 16 37 MET C C 177.220 . 1 79 16 37 MET CA C 57.839 . 1 80 16 37 MET CB C 30.886 . 1 81 16 37 MET CG C 32.058 . 1 82 16 37 MET N N 118.544 . 1 83 17 38 GLU H H 7.764 . 1 84 17 38 GLU HA H 4.004 . 1 85 17 38 GLU HB2 H 2.371 . 2 86 17 38 GLU HB3 H 1.829 . 2 87 17 38 GLU C C 179.570 . 1 88 17 38 GLU CA C 59.011 . 1 89 17 38 GLU CB C 29.714 . 1 90 17 38 GLU CG C 36.745 . 1 91 17 38 GLU N N 118.479 . 1 92 18 39 ILE H H 7.833 . 1 93 18 39 ILE HA H 3.556 . 1 94 18 39 ILE HB H 1.892 . 1 95 18 39 ILE HD1 H 0.545 . 1 96 18 39 ILE HG12 H 1.556 . 1 97 18 39 ILE HG13 H 1.048 . 1 98 18 39 ILE HG2 H 0.818 . 2 99 18 39 ILE CA C 64.870 . 1 100 18 39 ILE CB C 36.745 . 1 101 18 39 ILE CD1 C 12.865 . 1 102 18 39 ILE CG1 C 29.360 . 2 103 18 39 ILE CG2 C 17.114 . 1 104 18 39 ILE N N 118.469 . 1 105 19 40 LEU H H 8.745 . 1 106 19 40 LEU HA H 3.810 . 1 107 19 40 LEU HB2 H 1.470 . 2 108 19 40 LEU HB3 H 1.710 . 2 109 19 40 LEU HD1 H 0.870 . 2 110 19 40 LEU HD2 H 0.893 . 2 111 19 40 LEU C C 177.760 . 1 112 19 40 LEU CA C 57.839 . 1 113 19 40 LEU CB C 41.433 . 1 114 19 40 LEU CD1 C 22.420 . 1 115 19 40 LEU CD2 C 26.652 . 1 116 19 40 LEU N N 122.856 . 1 117 20 41 LEU H H 8.024 . 1 118 20 41 LEU HA H 3.813 . 1 119 20 41 LEU HB2 H 1.362 . 2 120 20 41 LEU HB3 H 1.838 . 2 121 20 41 LEU HD1 H 0.688 . 2 122 20 41 LEU HD2 H 0.847 . 2 123 20 41 LEU C C 179.171 . 1 124 20 41 LEU CA C 57.839 . 1 125 20 41 LEU CB C 40.261 . 1 126 20 41 LEU CD1 C 22.859 . 1 127 20 41 LEU CD2 C 24.762 . 1 128 20 41 LEU N N 117.335 . 1 129 21 42 LEU H H 7.405 . 1 130 21 42 LEU HA H 3.879 . 1 131 21 42 LEU HB2 H 1.938 . 2 132 21 42 LEU HB3 H 1.938 . 2 133 21 42 LEU HD1 H 0.729 . 2 134 21 42 LEU HD2 H 0.348 . 2 135 21 42 LEU C C 180.255 . 1 136 21 42 LEU CA C 57.839 . 1 137 21 42 LEU CB C 41.433 . 1 138 21 42 LEU CD1 C 26.399 . 1 139 21 42 LEU CD2 C 21.279 . 2 140 21 42 LEU N N 117.663 . 1 141 22 43 ILE H H 8.785 . 1 142 22 43 ILE HA H 3.762 . 1 143 22 43 ILE HB H 2.184 . 1 144 22 43 ILE HD1 H 0.791 . 1 145 22 43 ILE HG2 H 0.851 . 4 146 22 43 ILE C C 180.956 . 1 147 22 43 ILE CA C 66.042 . 1 148 22 43 ILE CB C 37.917 . 1 149 22 43 ILE CD1 C 14.395 . 1 150 22 43 ILE CG1 C 28.510 . 2 151 22 43 ILE CG2 C 17.280 . 2 152 22 43 ILE N N 122.200 . 1 153 23 44 ALA H H 8.544 . 1 154 23 44 ALA HA H 4.265 . 1 155 23 44 ALA HB H 1.370 . 1 156 23 44 ALA C C 177.248 . 1 157 23 44 ALA CA C 54.323 . 1 158 23 44 ALA CB C 18.138 . 1 159 23 44 ALA N N 122.458 . 1 160 24 45 LYS H H 7.455 . 1 161 24 45 LYS HA H 4.378 . 1 162 24 45 LYS HB2 H 1.798 . 2 163 24 45 LYS HB3 H 1.798 . 2 164 24 45 LYS HD2 H 2.120 . 2 165 24 45 LYS HE2 H 2.958 . 2 166 24 45 LYS HG2 H 1.612 . 2 167 24 45 LYS C C 177.093 . 1 168 24 45 LYS CA C 56.667 . 1 169 24 45 LYS CB C 33.230 . 1 170 24 45 LYS CD C 29.714 . 1 171 24 45 LYS CE C 42.605 . 1 172 24 45 LYS CG C 26.198 . 1 173 24 45 LYS N N 116.124 . 1 174 25 46 GLY H H 8.170 . 1 175 25 46 GLY HA2 H 4.348 . 2 176 25 46 GLY HA3 H 3.739 . 2 177 25 46 GLY C C 174.928 . 1 178 25 46 GLY CA C 44.948 . 1 179 25 46 GLY N N 107.382 . 1 180 26 47 TYR H H 7.873 . 1 181 26 47 TYR HA H 3.770 . 1 182 26 47 TYR HB2 H 2.730 . 2 183 26 47 TYR HB3 H 3.010 . 2 184 26 47 TYR HD1 H 7.277 . 2 185 26 47 TYR HE1 H 6.914 . 2 186 26 47 TYR C C 176.968 . 1 187 26 47 TYR CA C 57.839 . 1 188 26 47 TYR CB C 37.917 . 1 189 26 47 TYR CE1 C 119.197 . 2 190 26 47 TYR N N 120.795 . 1 191 27 48 SER H H 9.450 . 1 192 27 48 SER HA H 4.390 . 1 193 27 48 SER CA C 56.667 . 1 194 27 48 SER CB C 66.042 . 1 195 27 48 SER N N 120.033 . 1 196 28 49 ASN CA C 59.011 . 1 197 29 50 GLN HA H 3.891 . 1 198 29 50 GLN HB2 H 2.506 . 2 199 29 50 GLN C C 177.918 . 1 200 29 50 GLN CG C 34.401 . 1 201 30 51 GLU H H 7.909 . 1 202 30 51 GLU HA H 3.858 . 1 203 30 51 GLU HB2 H 2.108 . 2 204 30 51 GLU HB3 H 2.181 . 2 205 30 51 GLU C C 180.109 . 1 206 30 51 GLU CA C 59.011 . 1 207 30 51 GLU CB C 29.714 . 1 208 30 51 GLU CG C 37.917 . 1 209 30 51 GLU N N 117.833 . 1 210 31 52 ILE H H 8.647 . 1 211 31 52 ILE HA H 3.555 . 1 212 31 52 ILE HB H 2.013 . 1 213 31 52 ILE HD1 H 0.719 . 1 214 31 52 ILE HG12 H 0.719 . 1 215 31 52 ILE HG13 H 0.719 . 1 216 31 52 ILE HG2 H 0.860 . 2 217 31 52 ILE C C 177.836 . 1 218 31 52 ILE CA C 66.042 . 1 219 31 52 ILE CB C 37.917 . 1 220 31 52 ILE CD1 C 13.934 . 1 221 31 52 ILE CG1 C 29.860 . 2 222 31 52 ILE CG2 C 18.521 . 1 223 31 52 ILE N N 121.388 . 1 224 32 53 ALA H H 8.391 . 1 225 32 53 ALA HA H 3.788 . 1 226 32 53 ALA HB H 1.536 . 1 227 32 53 ALA C C 179.667 . 1 228 32 53 ALA CA C 55.495 . 1 229 32 53 ALA CB C 17.820 . 1 230 32 53 ALA N N 124.472 . 1 231 33 54 SER H H 7.992 . 1 232 33 54 SER HA H 4.215 . 1 233 33 54 SER HB2 H 3.947 . 2 234 33 54 SER HB3 H 3.947 . 2 235 33 54 SER C C 176.791 . 1 236 33 54 SER CA C 61.354 . 1 237 33 54 SER CB C 63.698 . 1 238 33 54 SER N N 111.336 . 1 239 34 55 ALA H H 7.926 . 1 240 34 55 ALA HA H 4.166 . 1 241 34 55 ALA HB H 1.510 . 1 242 34 55 ALA C C 179.055 . 1 243 34 55 ALA CA C 54.323 . 1 244 34 55 ALA CB C 18.973 . 1 245 34 55 ALA N N 121.962 . 1 246 35 56 SER H H 7.893 . 1 247 35 56 SER CA C 60.183 . 1 248 35 56 SER N N 109.714 . 1 249 36 57 HIS HA H 4.290 . 1 250 36 57 HIS HB2 H 3.780 . 2 251 36 57 HIS C C 174.770 . 1 252 36 57 HIS CA C 57.839 . 1 253 36 57 HIS CB C 27.370 . 1 254 37 58 ILE H H 7.905 . 1 255 37 58 ILE HA H 4.910 . 1 256 37 58 ILE HB H 2.052 . 1 257 37 58 ILE HD1 H 0.792 . 1 258 37 58 ILE HG2 H 1.051 . 2 259 37 58 ILE C C 175.081 . 1 260 37 58 ILE CA C 59.011 . 1 261 37 58 ILE CB C 41.433 . 1 262 37 58 ILE CD1 C 13.894 . 1 263 37 58 ILE CG1 C 25.026 . 2 264 37 58 ILE CG2 C 18.341 . 1 265 37 58 ILE N N 112.790 . 1 266 38 59 THR H H 8.148 . 1 267 38 59 THR HA H 4.510 . 1 268 38 59 THR HB H 4.350 . 1 269 38 59 THR HG2 H 1.424 . 1 270 38 59 THR CA C 60.183 . 1 271 38 59 THR CB C 70.729 . 1 272 38 59 THR CG2 C 22.027 . 1 273 38 59 THR N N 109.533 . 1 274 39 60 ILE HD1 H 0.926 . 1 275 39 60 ILE HG2 H 1.009 . 4 276 39 60 ILE CD1 C 13.413 . 1 277 39 60 ILE CG2 C 17.904 . 2 278 40 61 LYS HA H 3.365 . 1 279 41 62 THR HA H 4.400 . 1 280 41 62 THR HB H 3.913 . 1 281 41 62 THR HG2 H 1.235 . 1 282 41 62 THR C C 176.353 . 1 283 41 62 THR CB C 67.214 . 1 284 41 62 THR CG2 C 23.234 . 1 285 42 63 VAL H H 8.304 . 1 286 42 63 VAL HA H 3.420 . 1 287 42 63 VAL HB H 2.410 . 1 288 42 63 VAL HG1 H 1.044 . 2 289 42 63 VAL HG2 H 0.953 . 2 290 42 63 VAL C C 177.391 . 1 291 42 63 VAL CA C 68.386 . 1 292 42 63 VAL CB C 32.058 . 1 293 42 63 VAL CG1 C 23.748 . 1 294 42 63 VAL CG2 C 21.579 . 1 295 42 63 VAL N N 122.358 . 1 296 43 64 LYS H H 8.500 . 1 297 43 64 LYS HA H 3.824 . 1 298 43 64 LYS HB2 H 1.451 . 2 299 43 64 LYS HD2 H 1.964 . 2 300 43 64 LYS HE2 H 3.007 . 2 301 43 64 LYS HG2 H 1.745 . 2 302 43 64 LYS C C 179.648 . 1 303 43 64 LYS CA C 61.354 . 1 304 43 64 LYS CB C 32.058 . 1 305 43 64 LYS CD C 26.198 . 1 306 43 64 LYS N N 117.819 . 1 307 44 65 THR H H 7.888 . 1 308 44 65 THR HA H 4.216 . 1 309 44 65 THR HB H 3.954 . 1 310 44 65 THR HG2 H 1.137 . 1 311 44 65 THR C C 176.174 . 1 312 44 65 THR CA C 66.042 . 1 313 44 65 THR CB C 68.386 . 1 314 44 65 THR CG2 C 21.690 . 1 315 44 65 THR N N 118.064 . 1 316 45 66 HIS H H 8.125 . 1 317 45 66 HIS HA H 4.750 . 1 318 45 66 HIS HB2 H 3.360 . 2 319 45 66 HIS HB3 H 2.790 . 2 320 45 66 HIS C C 178.526 . 1 321 45 66 HIS CA C 60.183 . 1 322 45 66 HIS CB C 30.886 . 1 323 45 66 HIS N N 120.569 . 1 324 46 67 VAL H H 9.092 . 1 325 46 67 VAL HA H 3.462 . 1 326 46 67 VAL HB H 2.067 . 1 327 46 67 VAL HG1 H 1.049 . 4 328 46 67 VAL HG2 H 0.919 . 2 329 46 67 VAL C C 177.341 . 1 330 46 67 VAL CA C 68.386 . 1 331 46 67 VAL CB C 32.058 . 1 332 46 67 VAL CG1 C 23.124 . 2 333 46 67 VAL CG2 C 21.120 . 1 334 46 67 VAL N N 118.735 . 1 335 47 68 SER H H 8.094 . 1 336 47 68 SER HA H 4.128 . 1 337 47 68 SER C C 177.404 . 1 338 47 68 SER CA C 62.526 . 1 339 47 68 SER CB C 68.386 . 1 340 47 68 SER N N 113.950 . 1 341 48 69 ASN H H 8.052 . 1 342 48 69 ASN HA H 4.593 . 1 343 48 69 ASN HB2 H 2.736 . 2 344 48 69 ASN HB3 H 3.235 . 2 345 48 69 ASN C C 177.575 . 1 346 48 69 ASN CA C 55.495 . 1 347 48 69 ASN CB C 37.917 . 1 348 48 69 ASN N N 121.207 . 1 349 49 70 ILE H H 8.767 . 1 350 49 70 ILE HA H 3.760 . 1 351 49 70 ILE HB H 2.060 . 1 352 49 70 ILE HD1 H 0.898 . 1 353 49 70 ILE HG12 H 0.716 . 1 354 49 70 ILE HG13 H 0.716 . 1 355 49 70 ILE HG2 H 0.774 . 4 356 49 70 ILE C C 177.024 . 1 357 49 70 ILE CA C 66.042 . 1 358 49 70 ILE CB C 38.308 . 1 359 49 70 ILE CD1 C 15.283 . 1 360 49 70 ILE CG1 C 29.706 . 2 361 49 70 ILE CG2 C 18.029 . 2 362 49 70 ILE N N 122.604 . 1 363 50 71 LEU H H 8.353 . 1 364 50 71 LEU HA H 3.698 . 1 365 50 71 LEU HB2 H 1.792 . 2 366 50 71 LEU HB3 H 1.550 . 2 367 50 71 LEU HD1 H 0.712 . 2 368 50 71 LEU HD2 H 0.497 . 4 369 50 71 LEU C C 179.048 . 1 370 50 71 LEU CA C 57.839 . 1 371 50 71 LEU CB C 39.275 . 1 372 50 71 LEU CD1 C 24.777 . 1 373 50 71 LEU CD2 C 23.208 . 1 374 50 71 LEU N N 117.221 . 1 375 51 72 SER H H 7.648 . 1 376 51 72 SER HA H 4.270 . 1 377 51 72 SER HB2 H 4.037 . 2 378 51 72 SER HB3 H 4.037 . 2 379 51 72 SER C C 178.593 . 1 380 51 72 SER CA C 61.354 . 1 381 51 72 SER CB C 63.698 . 1 382 51 72 SER N N 110.484 . 1 383 52 73 LYS H H 8.360 . 1 384 52 73 LYS HA H 3.991 . 1 385 52 73 LYS C C 178.084 . 1 386 52 73 LYS CA C 60.183 . 1 387 52 73 LYS CB C 34.401 . 1 388 52 73 LYS N N 122.001 . 1 389 53 74 LEU H H 7.855 . 1 390 53 74 LEU HA H 3.920 . 1 391 53 74 LEU HB2 H 1.470 . 2 392 53 74 LEU HB3 H 0.943 . 2 393 53 74 LEU HD1 H 0.454 . 2 394 53 74 LEU HD2 H 0.151 . 2 395 53 74 LEU C C 173.568 . 1 396 53 74 LEU CA C 54.323 . 1 397 53 74 LEU CB C 41.433 . 1 398 53 74 LEU CD1 C 25.670 . 2 399 53 74 LEU CD2 C 21.307 . 2 400 53 74 LEU N N 113.237 . 1 401 54 75 GLU H H 7.556 . 1 402 54 75 GLU HA H 3.808 . 1 403 54 75 GLU HB2 H 2.080 . 2 404 54 75 GLU HB3 H 2.136 . 2 405 54 75 GLU HG2 H 2.220 . 2 406 54 75 GLU HG3 H 2.220 . 2 407 54 75 GLU C C 176.230 . 1 408 54 75 GLU CA C 56.667 . 1 409 54 75 GLU CB C 26.198 . 1 410 54 75 GLU CG C 36.745 . 1 411 54 75 GLU N N 113.659 . 1 412 55 76 VAL H H 7.899 . 1 413 55 76 VAL HA H 4.900 . 1 414 55 76 VAL HG1 H 0.741 . 4 415 55 76 VAL HG2 H 0.861 . 2 416 55 76 VAL CA C 59.011 . 1 417 55 76 VAL CB C 34.401 . 1 418 55 76 VAL CG1 C 19.188 . 2 419 55 76 VAL CG2 C 21.179 . 1 420 55 76 VAL N N 108.394 . 1 421 56 77 GLN C C 176.084 . 1 422 56 77 GLN CA C 57.839 . 1 423 56 77 GLN CB C 30.886 . 1 424 56 77 GLN CG C 34.401 . 1 425 57 78 ASP H H 7.414 . 1 426 57 78 ASP CA C 53.151 . 1 427 57 78 ASP CB C 43.776 . 1 428 57 78 ASP N N 113.616 . 1 429 58 79 ARG HA H 4.008 . 1 430 58 79 ARG HB2 H 1.774 . 2 431 58 79 ARG HD2 H 3.015 . 2 432 58 79 ARG HG2 H 1.774 . 2 433 58 79 ARG C C 178.908 . 1 434 58 79 ARG CA C 60.183 . 1 435 58 79 ARG CB C 32.058 . 1 436 58 79 ARG CG C 25.026 . 1 437 59 80 THR H H 7.723 . 1 438 59 80 THR HA H 4.350 . 1 439 59 80 THR HB H 3.947 . 1 440 59 80 THR HG2 H 1.277 . 1 441 59 80 THR C C 177.014 . 1 442 59 80 THR CA C 66.042 . 1 443 59 80 THR CB C 68.386 . 1 444 59 80 THR CG2 C 22.777 . 1 445 59 80 THR N N 118.103 . 1 446 60 81 GLN H H 8.526 . 1 447 60 81 GLN HA H 4.164 . 1 448 60 81 GLN HB2 H 2.899 . 2 449 60 81 GLN HB3 H 2.646 . 2 450 60 81 GLN C C 179.331 . 1 451 60 81 GLN CG C 34.401 . 1 452 60 81 GLN N N 120.161 . 1 453 61 82 ALA H H 7.826 . 1 454 61 82 ALA HA H 4.043 . 1 455 61 82 ALA HB H 1.362 . 1 456 61 82 ALA C C 177.899 . 1 457 61 82 ALA CA C 57.253 . 1 458 61 82 ALA CB C 16.891 . 1 459 61 82 ALA N N 122.931 . 1 460 62 83 VAL H H 7.748 . 1 461 62 83 VAL HA H 3.480 . 1 462 62 83 VAL HB H 2.510 . 1 463 62 83 VAL HG1 H 0.889 . 2 464 62 83 VAL HG2 H 1.178 . 2 465 62 83 VAL CA C 67.214 . 1 466 62 83 VAL CG1 C 21.907 . 1 467 62 83 VAL CG2 C 22.110 . 1 468 62 83 VAL N N 118.543 . 1 469 63 84 ILE H H 7.937 . 1 470 63 84 ILE HA H 3.792 . 1 471 63 84 ILE HB H 1.890 . 1 472 63 84 ILE HD1 H 0.888 . 1 473 63 84 ILE HG12 H 1.294 . 1 474 63 84 ILE HG2 H 1.037 . 2 475 63 84 ILE C C 178.391 . 1 476 63 84 ILE CA C 66.042 . 1 477 63 84 ILE CB C 37.917 . 1 478 63 84 ILE CD1 C 13.934 . 1 479 63 84 ILE CG2 C 18.251 . 1 480 63 84 ILE N N 119.256 . 1 481 64 85 TYR H H 8.200 . 1 482 64 85 TYR HA H 4.251 . 1 483 64 85 TYR HB2 H 3.527 . 2 484 64 85 TYR HB3 H 3.141 . 2 485 64 85 TYR HD1 H 6.999 . 2 486 64 85 TYR HE1 H 6.749 . 2 487 64 85 TYR C C 177.586 . 1 488 64 85 TYR CA C 62.526 . 1 489 64 85 TYR CB C 37.917 . 1 490 64 85 TYR CE1 C 118.554 . 2 491 64 85 TYR N N 120.454 . 1 492 65 86 ALA H H 8.345 . 1 493 65 86 ALA HA H 3.922 . 1 494 65 86 ALA HB H 1.368 . 1 495 65 86 ALA C C 179.472 . 1 496 65 86 ALA CA C 55.495 . 1 497 65 86 ALA CB C 17.548 . 1 498 65 86 ALA N N 121.211 . 1 499 66 87 PHE H H 8.230 . 1 500 66 87 PHE HA H 4.280 . 1 501 66 87 PHE HB2 H 2.968 . 2 502 66 87 PHE HD1 H 6.989 . 2 503 66 87 PHE C C 180.491 . 1 504 66 87 PHE CA C 61.354 . 1 505 66 87 PHE CB C 39.089 . 1 506 66 87 PHE N N 116.485 . 1 507 67 88 GLN H H 8.899 . 1 508 67 88 GLN HA H 4.014 . 1 509 67 88 GLN HB2 H 2.415 . 2 510 67 88 GLN HG2 H 2.167 . 2 511 67 88 GLN C C 177.538 . 1 512 67 88 GLN CA C 59.011 . 1 513 67 88 GLN CB C 28.542 . 1 514 67 88 GLN CG C 33.230 . 1 515 67 88 GLN N N 121.905 . 1 516 68 89 HIS H H 7.565 . 1 517 68 89 HIS HA H 4.420 . 1 518 68 89 HIS HB2 H 2.266 . 2 519 68 89 HIS HB3 H 3.316 . 2 520 68 89 HIS C C 173.495 . 1 521 68 89 HIS CA C 56.667 . 1 522 68 89 HIS CB C 29.714 . 1 523 68 89 HIS N N 114.643 . 1 524 69 90 ASN H H 7.839 . 1 525 69 90 ASN HA H 4.487 . 1 526 69 90 ASN HB2 H 3.070 . 2 527 69 90 ASN HB3 H 2.720 . 2 528 69 90 ASN C C 175.064 . 1 529 69 90 ASN CA C 54.323 . 1 530 69 90 ASN CB C 36.745 . 1 531 69 90 ASN N N 114.711 . 1 532 70 91 LEU H H 8.240 . 1 533 70 91 LEU HA H 4.080 . 1 534 70 91 LEU HB2 H 1.340 . 2 535 70 91 LEU HB3 H 1.340 . 2 536 70 91 LEU HD1 H 0.572 . 2 537 70 91 LEU HD2 H 0.118 . 4 538 70 91 LEU C C 176.209 . 1 539 70 91 LEU CA C 55.495 . 1 540 70 91 LEU CB C 41.433 . 1 541 70 91 LEU CD1 C 25.082 . 2 542 70 91 LEU CD2 C 20.643 . 2 543 70 91 LEU N N 114.381 . 1 544 71 92 ILE H H 7.132 . 1 545 71 92 ILE HA H 4.026 . 1 546 71 92 ILE HB H 1.534 . 1 547 71 92 ILE HD1 H 0.452 . 1 548 71 92 ILE HG2 H 0.321 . 4 549 71 92 ILE C C 173.447 . 1 550 71 92 ILE CA C 59.011 . 1 551 71 92 ILE CB C 39.089 . 1 552 71 92 ILE CD1 C 13.323 . 1 553 71 92 ILE CG1 C 27.370 . 2 554 71 92 ILE CG2 C 16.565 . 2 555 71 92 ILE N N 115.160 . 1 556 72 93 GLN H H 7.577 . 1 557 72 93 GLN HA H 4.260 . 1 558 72 93 GLN HB2 H 1.991 . 2 559 72 93 GLN HB3 H 2.126 . 2 560 72 93 GLN CA C 57.839 . 1 561 72 93 GLN CB C 30.886 . 1 562 72 93 GLN N N 107.858 . 1 stop_ save_