data_18472 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Apo form gt CsoR ; _BMRB_accession_number 18472 _BMRB_flat_file_name bmr18472.str _Entry_type original _Submission_date 2012-05-18 _Accession_date 2012-05-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Apo form of geobacillus thermodenitrificans CsoR' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coyne Harold J. III 2 Giedroc David P. . 3 Kester Benjamin M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 98 "13C chemical shifts" 298 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 18470 'Cu(I)-bound form gt CsoR' stop_ _Original_release_date 2012-05-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone resonance assignments of the homotetrameric (48 kD) copper sensor CsoR from Geobacillus thermodenitrificans in the apo- and Cu(I)-bound states: insights into copper-mediated allostery ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23001947 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coyne Harold J. III 2 Giedroc David P. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 279 _Page_last 283 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Apo form gt CsoR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Apo form gt CsoR, 1' $Apo_form_gt_CsoR 'Apo form gt CsoR, 2' $Apo_form_gt_CsoR 'Apo form gt CsoR, 3' $Apo_form_gt_CsoR 'Apo form gt CsoR, 4' $Apo_form_gt_CsoR stop_ _System_molecular_weight 12056 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; It is believed based on gel filtration and other homologous CsoR proteins that the protein exists as a homo-tetramer in solution. ; save_ ######################## # Monomeric polymers # ######################## save_Apo_form_gt_CsoR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Apo_form_gt_CsoR _Molecular_mass 12056 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MAHPSQEEHVLHGTMIPRTK EEIENIMKRLKRIEGQVRGV QKMVEDNRYCIDILVQISAI QAALRQVGMQLLERHANHCV AKAIREGSGEQSLRELMDVI KQFAK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 HIS 4 PRO 5 SER 6 GLN 7 GLU 8 GLU 9 HIS 10 VAL 11 LEU 12 HIS 13 GLY 14 THR 15 MET 16 ILE 17 PRO 18 ARG 19 THR 20 LYS 21 GLU 22 GLU 23 ILE 24 GLU 25 ASN 26 ILE 27 MET 28 LYS 29 ARG 30 LEU 31 LYS 32 ARG 33 ILE 34 GLU 35 GLY 36 GLN 37 VAL 38 ARG 39 GLY 40 VAL 41 GLN 42 LYS 43 MET 44 VAL 45 GLU 46 ASP 47 ASN 48 ARG 49 TYR 50 CYS 51 ILE 52 ASP 53 ILE 54 LEU 55 VAL 56 GLN 57 ILE 58 SER 59 ALA 60 ILE 61 GLN 62 ALA 63 ALA 64 LEU 65 ARG 66 GLN 67 VAL 68 GLY 69 MET 70 GLN 71 LEU 72 LEU 73 GLU 74 ARG 75 HIS 76 ALA 77 ASN 78 HIS 79 CYS 80 VAL 81 ALA 82 LYS 83 ALA 84 ILE 85 ARG 86 GLU 87 GLY 88 SER 89 GLY 90 GLU 91 GLN 92 SER 93 LEU 94 ARG 95 GLU 96 LEU 97 MET 98 ASP 99 VAL 100 ILE 101 LYS 102 GLN 103 PHE 104 ALA 105 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $Apo_form_gt_CsoR 'Geobacillus thermodenitrifcans' 33940 Bacteria . Geobacillus thermodenitrifcans NG80-2 CsoR 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 $Apo_form_gt_CsoR 'recombinant technology' . Escherichia coli . 'pET 15b' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Apo_form_gt_CsoR . mM 0.4 0.8 '[U-100% 13C; U-100% 15N; U-70% 2H]' NaCl 115 mM . . 'natural abundance' TCEP 5 mM . . 'natural abundance' EDTA 3 mM . . 'natural abundance' ARG 20 mM . . 'natural abundance' GLU 20 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'cryo 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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '115 mM NaCl, 5mM TCEP, 3mM EDTA, 20mM ARG, 20 mM GLU' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.115 . M pH 6.0 . pH pressure 1 . atm temperature 322 . 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' '3D HNCA' '3D HNCACB' '3D HNCO' '3D HN(CO)CA' '3D HN(COCA)CB' '3D HN(CA)CO' 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 'Apo form gt CsoR, 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 4 4 PRO C C 177.084 0.015 1 2 4 4 PRO CA C 63.367 0.007 1 3 4 4 PRO CB C 31.528 0.043 1 4 5 5 SER H H 8.485 0.004 1 5 5 5 SER C C 174.823 0.013 1 6 5 5 SER CA C 58.459 0.019 1 7 5 5 SER CB C 63.259 0.039 1 8 5 5 SER N N 116.639 0.028 1 9 6 6 GLN H H 8.252 0.003 1 10 6 6 GLN C C 175.925 0.022 1 11 6 6 GLN CA C 55.922 0.032 1 12 6 6 GLN CB C 28.882 0.000 1 13 6 6 GLN N N 122.090 0.032 1 14 7 7 GLU H H 8.275 0.004 1 15 7 7 GLU C C 176.401 0.009 1 16 7 7 GLU CA C 56.297 0.066 1 17 7 7 GLU CB C 30.014 0.049 1 18 7 7 GLU N N 121.630 0.007 1 19 8 8 GLU H H 8.160 0.004 1 20 8 8 GLU C C 175.869 0.000 1 21 8 8 GLU CA C 56.993 0.000 1 22 8 8 GLU CB C 29.829 0.000 1 23 8 8 GLU N N 121.698 0.027 1 24 9 9 HIS C C 174.776 0.018 1 25 9 9 HIS CA C 55.690 0.042 1 26 9 9 HIS CB C 29.321 0.037 1 27 10 10 VAL H H 7.831 0.004 1 28 10 10 VAL C C 175.895 0.008 1 29 10 10 VAL CA C 62.205 0.014 1 30 10 10 VAL CB C 32.207 0.050 1 31 10 10 VAL N N 121.035 0.025 1 32 11 11 LEU H H 8.092 0.004 1 33 11 11 LEU C C 177.016 0.005 1 34 11 11 LEU CA C 54.983 0.030 1 35 11 11 LEU CB C 41.732 0.000 1 36 11 11 LEU N N 125.189 0.031 1 37 12 12 HIS H H 8.174 0.006 1 38 12 12 HIS C C 175.277 0.000 1 39 12 12 HIS CA C 55.432 0.000 1 40 12 12 HIS CB C 29.506 0.000 1 41 12 12 HIS N N 119.657 0.038 1 42 13 13 GLY C C 174.155 0.000 1 43 13 13 GLY CA C 45.327 0.026 1 44 14 14 THR H H 7.968 0.006 1 45 14 14 THR C C 174.363 0.008 1 46 14 14 THR CA C 61.823 0.004 1 47 14 14 THR CB C 69.486 0.036 1 48 14 14 THR N N 114.197 0.023 1 49 15 15 MET H H 8.208 0.004 1 50 15 15 MET C C 175.534 0.009 1 51 15 15 MET CA C 55.312 0.021 1 52 15 15 MET CB C 32.612 0.014 1 53 15 15 MET N N 123.154 0.033 1 54 16 16 ILE H H 7.982 0.003 1 55 16 16 ILE C C 174.507 0.000 1 56 16 16 ILE CA C 58.531 0.000 1 57 16 16 ILE CB C 38.070 0.000 1 58 16 16 ILE N N 124.141 0.028 1 59 17 17 PRO C C 176.982 0.000 1 60 17 17 PRO CA C 63.171 0.016 1 61 17 17 PRO CB C 31.470 0.000 1 62 18 18 ARG H H 8.228 0.003 1 63 18 18 ARG C C 176.872 0.020 1 64 18 18 ARG CA C 56.182 0.031 1 65 18 18 ARG CB C 30.340 0.031 1 66 18 18 ARG N N 121.395 0.019 1 67 19 19 THR H H 8.103 0.004 1 68 19 19 THR C C 175.277 0.018 1 69 19 19 THR CA C 62.109 0.013 1 70 19 19 THR CB C 69.765 0.041 1 71 19 19 THR N N 114.519 0.016 1 72 20 20 LYS H H 8.290 0.002 1 73 20 20 LYS C C 178.057 0.046 1 74 20 20 LYS CA C 58.143 0.019 1 75 20 20 LYS CB C 31.905 0.024 1 76 20 20 LYS N N 122.522 0.012 1 77 21 21 GLU H H 8.383 0.002 1 78 21 21 GLU C C 178.235 0.011 1 79 21 21 GLU CA C 58.656 0.004 1 80 21 21 GLU CB C 28.933 0.059 1 81 21 21 GLU N N 120.330 0.047 1 82 22 22 GLU H H 8.014 0.002 1 83 22 22 GLU C C 178.803 0.011 1 84 22 22 GLU CA C 58.423 0.020 1 85 22 22 GLU CB C 29.450 0.021 1 86 22 22 GLU N N 120.105 0.026 1 87 23 23 ILE H H 7.803 0.003 1 88 23 23 ILE C C 177.611 0.030 1 89 23 23 ILE CA C 63.494 0.029 1 90 23 23 ILE CB C 37.465 0.004 1 91 23 23 ILE N N 118.333 0.032 1 92 24 24 GLU H H 8.188 0.006 1 93 24 24 GLU C C 178.584 0.014 1 94 24 24 GLU CA C 59.257 0.015 1 95 24 24 GLU CB C 28.854 0.000 1 96 24 24 GLU N N 121.833 0.016 1 97 25 25 ASN H H 8.070 0.005 1 98 25 25 ASN C C 177.973 0.021 1 99 25 25 ASN CA C 56.189 0.041 1 100 25 25 ASN CB C 38.311 0.017 1 101 25 25 ASN N N 117.740 0.017 1 102 26 26 ILE H H 7.788 0.005 1 103 26 26 ILE C C 177.969 0.017 1 104 26 26 ILE CA C 65.038 0.027 1 105 26 26 ILE CB C 37.724 0.021 1 106 26 26 ILE N N 121.126 0.050 1 107 27 27 MET H H 8.630 0.004 1 108 27 27 MET C C 179.073 0.045 1 109 27 27 MET CA C 57.695 0.032 1 110 27 27 MET CB C 30.154 0.026 1 111 27 27 MET N N 119.823 0.023 1 112 28 28 LYS H H 8.307 0.003 1 113 28 28 LYS C C 180.126 0.010 1 114 28 28 LYS CA C 59.748 0.003 1 115 28 28 LYS CB C 31.735 0.080 1 116 28 28 LYS N N 119.388 0.026 1 117 29 29 ARG H H 7.577 0.005 1 118 29 29 ARG C C 179.739 0.016 1 119 29 29 ARG CA C 59.050 0.023 1 120 29 29 ARG CB C 29.363 0.005 1 121 29 29 ARG N N 119.300 0.008 1 122 30 30 LEU H H 8.364 0.005 1 123 30 30 LEU C C 179.156 0.011 1 124 30 30 LEU CA C 57.777 0.016 1 125 30 30 LEU CB C 42.570 0.037 1 126 30 30 LEU N N 119.554 0.026 1 127 31 31 LYS H H 8.565 0.004 1 128 31 31 LYS C C 179.832 0.024 1 129 31 31 LYS CA C 58.862 0.017 1 130 31 31 LYS CB C 31.031 0.016 1 131 31 31 LYS N N 121.872 0.021 1 132 32 32 ARG H H 7.715 0.004 1 133 32 32 ARG C C 179.558 0.012 1 134 32 32 ARG CA C 59.022 0.022 1 135 32 32 ARG CB C 28.917 0.031 1 136 32 32 ARG N N 122.183 0.013 1 137 33 33 ILE H H 8.063 0.003 1 138 33 33 ILE C C 177.627 0.012 1 139 33 33 ILE CA C 64.923 0.015 1 140 33 33 ILE CB C 37.609 0.001 1 141 33 33 ILE N N 121.929 0.046 1 142 34 34 GLU H H 8.194 0.006 1 143 34 34 GLU C C 178.333 0.010 1 144 34 34 GLU CA C 60.364 0.004 1 145 34 34 GLU CB C 29.601 0.026 1 146 34 34 GLU N N 122.070 0.067 1 147 35 35 GLY H H 7.716 0.003 1 148 35 35 GLY C C 177.390 0.043 1 149 35 35 GLY CA C 46.880 0.042 1 150 35 35 GLY N N 104.698 0.011 1 151 36 36 GLN H H 8.455 0.003 1 152 36 36 GLN C C 179.949 0.012 1 153 36 36 GLN CA C 58.949 0.018 1 154 36 36 GLN CB C 29.516 0.011 1 155 36 36 GLN N N 124.218 0.017 1 156 37 37 VAL H H 8.550 0.005 1 157 37 37 VAL C C 178.561 0.022 1 158 37 37 VAL CA C 66.935 0.013 1 159 37 37 VAL CB C 30.831 0.008 1 160 37 37 VAL N N 122.143 0.044 1 161 38 38 ARG H H 7.728 0.005 1 162 38 38 ARG C C 179.486 0.008 1 163 38 38 ARG CA C 60.009 0.027 1 164 38 38 ARG CB C 29.333 0.068 1 165 38 38 ARG N N 120.976 0.035 1 166 39 39 GLY H H 8.268 0.004 1 167 39 39 GLY C C 176.760 0.002 1 168 39 39 GLY CA C 47.168 0.065 1 169 39 39 GLY N N 108.903 0.019 1 170 40 40 VAL H H 8.000 0.003 1 171 40 40 VAL C C 177.536 0.031 1 172 40 40 VAL CA C 66.359 0.006 1 173 40 40 VAL CB C 30.707 0.045 1 174 40 40 VAL N N 122.985 0.029 1 175 41 41 GLN H H 7.624 0.001 1 176 41 41 GLN C C 177.616 0.003 1 177 41 41 GLN CA C 59.410 0.041 1 178 41 41 GLN CB C 27.593 0.039 1 179 41 41 GLN N N 118.964 0.033 1 180 42 42 LYS H H 7.403 0.003 1 181 42 42 LYS C C 178.020 0.017 1 182 42 42 LYS CA C 58.143 0.016 1 183 42 42 LYS CB C 31.041 0.024 1 184 42 42 LYS N N 118.590 0.033 1 185 43 43 MET H H 7.712 0.004 1 186 43 43 MET C C 178.243 0.063 1 187 43 43 MET CA C 59.224 0.007 1 188 43 43 MET CB C 34.286 0.000 1 189 43 43 MET N N 116.940 0.046 1 190 44 44 VAL H H 7.926 0.002 1 191 44 44 VAL C C 179.724 0.012 1 192 44 44 VAL CA C 66.082 0.013 1 193 44 44 VAL CB C 31.299 0.000 1 194 44 44 VAL N N 118.960 0.024 1 195 45 45 GLU H H 8.104 0.004 1 196 45 45 GLU C C 177.694 0.013 1 197 45 45 GLU CA C 59.513 0.048 1 198 45 45 GLU CB C 28.944 0.022 1 199 45 45 GLU N N 122.870 0.047 1 200 46 46 ASP H H 8.086 0.005 1 201 46 46 ASP C C 175.883 0.012 1 202 46 46 ASP CA C 54.200 0.030 1 203 46 46 ASP CB C 40.342 0.041 1 204 46 46 ASP N N 117.035 0.048 1 205 47 47 ASN H H 7.987 0.004 1 206 47 47 ASN C C 175.122 0.008 1 207 47 47 ASN CA C 53.755 0.028 1 208 47 47 ASN CB C 36.931 0.013 1 209 47 47 ASN N N 117.141 0.032 1 210 48 48 ARG H H 7.755 0.006 1 211 48 48 ARG C C 175.427 0.028 1 212 48 48 ARG CA C 54.408 0.022 1 213 48 48 ARG CB C 28.651 0.011 1 214 48 48 ARG N N 115.228 0.022 1 215 49 49 TYR H H 8.229 0.003 1 216 49 49 TYR C C 177.423 0.001 1 217 49 49 TYR CA C 57.207 0.019 1 218 49 49 TYR CB C 37.456 0.023 1 219 49 49 TYR N N 119.871 0.025 1 220 50 50 CYS H H 8.420 0.004 1 221 50 50 CYS C C 176.435 0.006 1 222 50 50 CYS CA C 62.462 0.002 1 223 50 50 CYS CB C 26.375 0.000 1 224 50 50 CYS N N 123.225 0.036 1 225 51 51 ILE H H 7.529 0.009 1 226 51 51 ILE C C 175.221 0.036 1 227 51 51 ILE CA C 63.998 0.033 1 228 51 51 ILE CB C 36.870 0.012 1 229 51 51 ILE N N 117.169 0.033 1 230 52 52 ASP H H 6.873 0.006 1 231 52 52 ASP C C 179.183 0.033 1 232 52 52 ASP CA C 57.178 0.001 1 233 52 52 ASP CB C 39.796 0.028 1 234 52 52 ASP N N 120.162 0.036 1 235 53 53 ILE H H 7.453 0.005 1 236 53 53 ILE C C 178.238 0.054 1 237 53 53 ILE CA C 65.159 0.043 1 238 53 53 ILE CB C 37.335 0.000 1 239 53 53 ILE N N 119.768 0.038 1 240 54 54 LEU H H 8.382 0.006 1 241 54 54 LEU C C 179.807 0.010 1 242 54 54 LEU CA C 57.998 0.024 1 243 54 54 LEU CB C 40.209 0.000 1 244 54 54 LEU N N 120.340 0.006 1 245 55 55 VAL H H 8.301 0.003 1 246 55 55 VAL C C 179.189 0.003 1 247 55 55 VAL CA C 66.688 0.017 1 248 55 55 VAL CB C 31.121 0.007 1 249 55 55 VAL N N 121.162 0.003 1 250 56 56 GLN H H 7.214 0.003 1 251 56 56 GLN C C 178.961 0.015 1 252 56 56 GLN CA C 57.742 0.048 1 253 56 56 GLN CB C 27.398 0.000 1 254 56 56 GLN N N 119.388 0.016 1 255 57 57 ILE H H 8.474 0.004 1 256 57 57 ILE C C 178.083 0.014 1 257 57 57 ILE CA C 66.231 0.029 1 258 57 57 ILE CB C 36.888 0.000 1 259 57 57 ILE N N 120.765 0.025 1 260 58 58 SER H H 8.573 0.002 1 261 58 58 SER C C 177.088 0.036 1 262 58 58 SER CA C 62.169 0.026 1 263 58 58 SER N N 117.218 0.042 1 264 59 59 ALA H H 7.748 0.003 1 265 59 59 ALA C C 181.155 0.038 1 266 59 59 ALA CA C 54.885 0.017 1 267 59 59 ALA CB C 17.264 0.000 1 268 59 59 ALA N N 125.478 0.033 1 269 60 60 ILE H H 8.115 0.004 1 270 60 60 ILE C C 178.000 0.035 1 271 60 60 ILE CA C 65.318 0.045 1 272 60 60 ILE CB C 37.512 0.000 1 273 60 60 ILE N N 122.593 0.045 1 274 61 61 GLN H H 8.406 0.004 1 275 61 61 GLN C C 179.439 0.002 1 276 61 61 GLN CA C 59.361 0.031 1 277 61 61 GLN CB C 28.713 0.022 1 278 61 61 GLN N N 118.803 0.037 1 279 62 62 ALA H H 8.006 0.004 1 280 62 62 ALA C C 180.377 0.017 1 281 62 62 ALA CA C 54.836 0.028 1 282 62 62 ALA CB C 17.465 0.000 1 283 62 62 ALA N N 121.418 0.045 1 284 63 63 ALA H H 7.949 0.004 1 285 63 63 ALA C C 181.135 0.036 1 286 63 63 ALA CA C 54.786 0.040 1 287 63 63 ALA CB C 18.466 0.000 1 288 63 63 ALA N N 123.076 0.040 1 289 64 64 LEU H H 8.618 0.005 1 290 64 64 LEU C C 179.003 0.029 1 291 64 64 LEU CA C 57.734 0.009 1 292 64 64 LEU CB C 41.352 0.032 1 293 64 64 LEU N N 120.736 0.025 1 294 65 65 ARG H H 7.944 0.005 1 295 65 65 ARG C C 178.868 0.018 1 296 65 65 ARG CA C 59.222 0.004 1 297 65 65 ARG CB C 29.099 0.000 1 298 65 65 ARG N N 120.463 0.024 1 299 66 66 GLN H H 7.809 0.003 1 300 66 66 GLN C C 179.308 0.018 1 301 66 66 GLN CA C 58.932 0.011 1 302 66 66 GLN CB C 27.508 0.035 1 303 66 66 GLN N N 118.931 0.035 1 304 67 67 VAL H H 7.900 0.005 1 305 67 67 VAL C C 178.120 0.004 1 306 67 67 VAL CA C 66.296 0.047 1 307 67 67 VAL CB C 30.910 0.000 1 308 67 67 VAL N N 120.518 0.039 1 309 68 68 GLY H H 8.450 0.003 1 310 68 68 GLY C C 174.912 0.012 1 311 68 68 GLY CA C 47.497 0.077 1 312 68 68 GLY N N 107.667 0.042 1 313 69 69 MET H H 8.426 0.004 1 314 69 69 MET C C 178.463 0.014 1 315 69 69 MET CA C 57.258 0.048 1 316 69 69 MET CB C 30.916 0.000 1 317 69 69 MET N N 121.008 0.031 1 318 70 70 GLN H H 7.932 0.002 1 319 70 70 GLN C C 179.944 0.018 1 320 70 70 GLN CA C 58.905 0.015 1 321 70 70 GLN CB C 30.617 0.000 1 322 70 70 GLN N N 120.631 0.024 1 323 71 71 LEU H H 8.039 0.005 1 324 71 71 LEU C C 179.352 0.016 1 325 71 71 LEU CA C 57.668 0.046 1 326 71 71 LEU CB C 41.013 0.000 1 327 71 71 LEU N N 120.921 0.022 1 328 72 72 LEU H H 8.479 0.004 1 329 72 72 LEU C C 178.228 0.000 1 330 72 72 LEU CA C 58.673 0.016 1 331 72 72 LEU CB C 41.105 0.010 1 332 72 72 LEU N N 122.945 0.012 1 333 73 73 GLU H H 8.503 0.005 1 334 73 73 GLU C C 178.683 0.002 1 335 73 73 GLU CA C 59.976 0.025 1 336 73 73 GLU CB C 29.069 0.038 1 337 73 73 GLU N N 121.500 0.042 1 338 74 74 ARG H H 7.517 0.003 1 339 74 74 ARG C C 178.891 0.036 1 340 74 74 ARG CA C 58.649 0.033 1 341 74 74 ARG CB C 29.247 0.021 1 342 74 74 ARG N N 119.175 0.025 1 343 75 75 HIS H H 8.187 0.004 1 344 75 75 HIS C C 178.241 0.008 1 345 75 75 HIS CA C 59.846 0.032 1 346 75 75 HIS CB C 28.973 0.000 1 347 75 75 HIS N N 121.388 0.007 1 348 76 76 ALA H H 9.373 0.003 1 349 76 76 ALA C C 178.843 0.012 1 350 76 76 ALA CA C 55.699 0.034 1 351 76 76 ALA CB C 17.262 0.071 1 352 76 76 ALA N N 123.138 0.029 1 353 77 77 ASN H H 8.156 0.008 1 354 77 77 ASN C C 177.452 0.017 1 355 77 77 ASN CA C 56.852 0.004 1 356 77 77 ASN CB C 38.613 0.042 1 357 77 77 ASN N N 117.042 0.071 1 358 78 78 HIS H H 7.758 0.004 1 359 78 78 HIS C C 177.744 0.012 1 360 78 78 HIS CA C 59.088 0.007 1 361 78 78 HIS CB C 29.315 0.000 1 362 78 78 HIS N N 119.340 0.019 1 363 79 79 CYS H H 8.495 0.005 1 364 79 79 CYS C C 177.390 0.037 1 365 79 79 CYS CA C 63.881 0.035 1 366 79 79 CYS CB C 26.583 0.000 1 367 79 79 CYS N N 118.279 0.011 1 368 80 80 VAL H H 8.330 0.004 1 369 80 80 VAL C C 176.349 0.017 1 370 80 80 VAL CA C 66.986 0.024 1 371 80 80 VAL CB C 30.519 0.001 1 372 80 80 VAL N N 121.330 0.035 1 373 81 81 ALA H H 7.925 0.004 1 374 81 81 ALA C C 180.691 0.027 1 375 81 81 ALA CA C 55.155 0.018 1 376 81 81 ALA CB C 17.544 0.018 1 377 81 81 ALA N N 121.523 0.036 1 378 82 82 LYS H H 7.926 0.004 1 379 82 82 LYS C C 177.343 0.004 1 380 82 82 LYS CA C 59.284 0.011 1 381 82 82 LYS CB C 31.565 0.006 1 382 82 82 LYS N N 119.357 0.022 1 383 83 83 ALA H H 7.587 0.004 1 384 83 83 ALA C C 179.529 0.002 1 385 83 83 ALA CA C 54.614 0.018 1 386 83 83 ALA CB C 17.567 0.000 1 387 83 83 ALA N N 122.156 0.020 1 388 84 84 ILE H H 7.703 0.007 1 389 84 84 ILE C C 178.472 0.015 1 390 84 84 ILE CA C 65.208 0.023 1 391 84 84 ILE CB C 37.977 0.033 1 392 84 84 ILE N N 116.023 0.025 1 393 85 85 ARG H H 7.731 0.003 1 394 85 85 ARG C C 178.561 0.025 1 395 85 85 ARG CA C 58.795 0.040 1 396 85 85 ARG CB C 29.823 0.003 1 397 85 85 ARG N N 119.326 0.018 1 398 86 86 GLU H H 8.415 0.004 1 399 86 86 GLU C C 177.955 0.015 1 400 86 86 GLU CA C 57.016 0.023 1 401 86 86 GLU CB C 29.715 0.079 1 402 86 86 GLU N N 116.320 0.037 1 403 87 87 GLY H H 8.135 0.003 1 404 87 87 GLY C C 173.623 0.004 1 405 87 87 GLY CA C 45.688 0.049 1 406 87 87 GLY N N 109.093 0.046 1 407 88 88 SER H H 7.446 0.007 1 408 88 88 SER C C 174.885 0.010 1 409 88 88 SER CA C 56.665 0.045 1 410 88 88 SER CB C 63.775 0.000 1 411 88 88 SER N N 112.100 0.026 1 412 89 89 GLY H H 8.885 0.006 1 413 89 89 GLY C C 174.201 0.009 1 414 89 89 GLY CA C 45.936 0.019 1 415 89 89 GLY N N 113.026 0.020 1 416 90 90 GLU H H 8.063 0.003 1 417 90 90 GLU C C 178.666 0.016 1 418 90 90 GLU CA C 60.748 0.060 1 419 90 90 GLU CB C 28.861 0.078 1 420 90 90 GLU N N 120.913 0.017 1 421 91 91 GLN H H 8.535 0.004 1 422 91 91 GLN C C 178.579 0.018 1 423 91 91 GLN CA C 58.745 0.037 1 424 91 91 GLN CB C 27.406 0.000 1 425 91 91 GLN N N 119.171 0.021 1 426 92 92 SER H H 8.135 0.006 1 427 92 92 SER C C 177.417 0.003 1 428 92 92 SER CA C 62.425 0.037 1 429 92 92 SER N N 116.782 0.037 1 430 93 93 LEU H H 8.342 0.005 1 431 93 93 LEU C C 178.490 0.018 1 432 93 93 LEU CA C 57.506 0.015 1 433 93 93 LEU CB C 40.868 0.044 1 434 93 93 LEU N N 121.632 0.022 1 435 94 94 ARG H H 7.494 0.002 1 436 94 94 ARG C C 178.456 0.015 1 437 94 94 ARG CA C 59.293 0.045 1 438 94 94 ARG CB C 28.978 0.000 1 439 94 94 ARG N N 120.298 0.039 1 440 95 95 GLU H H 7.834 0.003 1 441 95 95 GLU C C 180.487 0.024 1 442 95 95 GLU CA C 58.815 0.019 1 443 95 95 GLU CB C 29.367 0.011 1 444 95 95 GLU N N 118.034 0.012 1 445 96 96 LEU H H 8.276 0.005 1 446 96 96 LEU C C 178.474 0.018 1 447 96 96 LEU CA C 58.043 0.023 1 448 96 96 LEU CB C 41.540 0.027 1 449 96 96 LEU N N 122.339 0.032 1 450 97 97 MET H H 8.692 0.004 1 451 97 97 MET C C 179.192 0.002 1 452 97 97 MET CA C 55.908 0.020 1 453 97 97 MET CB C 28.748 0.070 1 454 97 97 MET N N 117.630 0.034 1 455 98 98 ASP H H 8.288 0.004 1 456 98 98 ASP C C 179.123 0.010 1 457 98 98 ASP CA C 57.590 0.028 1 458 98 98 ASP CB C 39.828 0.000 1 459 98 98 ASP N N 120.115 0.039 1 460 99 99 VAL H H 7.160 0.002 1 461 99 99 VAL C C 177.504 0.013 1 462 99 99 VAL CA C 65.758 0.006 1 463 99 99 VAL CB C 31.414 0.000 1 464 99 99 VAL N N 118.008 0.030 1 465 100 100 ILE H H 8.182 0.005 1 466 100 100 ILE C C 177.688 0.007 1 467 100 100 ILE CA C 65.971 0.033 1 468 100 100 ILE CB C 37.213 0.024 1 469 100 100 ILE N N 122.089 0.001 1 470 101 101 LYS H H 8.487 0.006 1 471 101 101 LYS C C 178.513 0.010 1 472 101 101 LYS CA C 59.720 0.060 1 473 101 101 LYS CB C 31.768 0.030 1 474 101 101 LYS N N 117.422 0.026 1 475 102 102 GLN H H 7.273 0.004 1 476 102 102 GLN C C 177.012 0.021 1 477 102 102 GLN CA C 56.985 0.031 1 478 102 102 GLN CB C 27.867 0.045 1 479 102 102 GLN N N 116.354 0.029 1 480 103 103 PHE H H 8.109 0.004 1 481 103 103 PHE C C 175.632 0.029 1 482 103 103 PHE CA C 59.329 0.026 1 483 103 103 PHE CB C 39.922 0.023 1 484 103 103 PHE N N 118.556 0.030 1 485 104 104 ALA H H 7.946 0.002 1 486 104 104 ALA C C 175.672 0.020 1 487 104 104 ALA CA C 51.834 0.053 1 488 104 104 ALA CB C 18.514 0.015 1 489 104 104 ALA N N 120.781 0.019 1 490 105 105 LYS H H 7.186 0.003 1 491 105 105 LYS C C 181.312 0.000 1 492 105 105 LYS CA C 58.254 0.000 1 493 105 105 LYS CB C 32.796 0.000 1 494 105 105 LYS N N 125.377 0.024 1 stop_ save_