data_18470 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cu(I) form gt CsoR ; _BMRB_accession_number 18470 _BMRB_flat_file_name bmr18470.str _Entry_type original _Submission_date 2012-05-17 _Accession_date 2012-05-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Cu(I) loaded 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" 297 "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 18472 'Apo form gt CsoR' stop_ _Original_release_date 2012-05-17 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 'Cu(I) gt CsoR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cu(I) gt CsoR, 1' $gt_CsoR 'Cu(I) gt CsoR, 2' $gt_CsoR 'Cu(I) gt CsoR, 3' $gt_CsoR 'Cu(I) gt CsoR, 4' $gt_CsoR 'Cu(I), 1' $entity_CU1 'Cu(I), 2' $entity_CU1 'Cu(I), 3' $entity_CU1 'Cu(I), 4' $entity_CU1 stop_ _System_molecular_weight 12056 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_gt_CsoR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gt_CsoR _Molecular_mass . _Mol_thiol_state 'all other bound' _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_ ############# # Ligands # ############# save_CU1 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CU1 (COPPER (I) ION)" _BMRB_code CU1 _PDB_code CU1 _Molecular_mass 63.546 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU . 1 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_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 $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 $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 $gt_CsoR . mM 0.4 0.8 '[U-100% 13C; U-100% 15N; U-70% 2H]' $entity_CU1 . mM 0.4 0.8 'natural abundance' 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(CA)CO_6 _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(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 'Cu(I) 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 177.046 0.033 1 2 4 4 PRO CA C 63.331 0.001 1 3 4 4 PRO CB C 31.584 0.000 1 4 5 5 SER H H 8.455 0.005 1 5 5 5 SER C C 174.764 0.009 1 6 5 5 SER CA C 58.469 0.021 1 7 5 5 SER CB C 63.309 0.038 1 8 5 5 SER N N 116.671 0.032 1 9 6 6 GLN H H 8.248 0.001 1 10 6 6 GLN C C 175.800 0.033 1 11 6 6 GLN CA C 55.837 0.005 1 12 6 6 GLN CB C 29.008 0.000 1 13 6 6 GLN N N 121.997 0.033 1 14 7 7 GLU H H 8.170 0.001 1 15 7 7 GLU C C 176.358 0.000 1 16 7 7 GLU CA C 56.362 0.018 1 17 7 7 GLU CB C 29.971 0.000 1 18 7 7 GLU N N 121.875 0.005 1 19 8 8 GLU H H 8.165 0.001 1 20 8 8 GLU C C 176.305 0.002 1 21 8 8 GLU CA C 56.543 0.011 1 22 8 8 GLU CB C 29.883 0.007 1 23 8 8 GLU N N 121.873 0.012 1 24 9 9 HIS H H 8.368 0.002 1 25 9 9 HIS C C 174.556 0.014 1 26 9 9 HIS CA C 55.429 0.017 1 27 9 9 HIS CB C 28.930 0.024 1 28 9 9 HIS N N 119.960 0.025 1 29 10 10 VAL H H 7.907 0.002 1 30 10 10 VAL C C 176.120 0.023 1 31 10 10 VAL CA C 62.275 0.018 1 32 10 10 VAL CB C 32.160 0.006 1 33 10 10 VAL N N 121.282 0.024 1 34 11 11 LEU H H 8.135 0.001 1 35 11 11 LEU C C 176.756 0.016 1 36 11 11 LEU CA C 54.977 0.027 1 37 11 11 LEU CB C 41.672 0.004 1 38 11 11 LEU N N 125.411 0.032 1 39 12 12 HIS H H 7.677 0.002 1 40 12 12 HIS C C 174.750 0.015 1 41 12 12 HIS CA C 54.193 0.005 1 42 12 12 HIS CB C 29.695 0.000 1 43 12 12 HIS N N 116.839 0.035 1 44 13 13 GLY H H 8.529 0.004 1 45 13 13 GLY C C 173.602 0.014 1 46 13 13 GLY CA C 44.724 0.025 1 47 13 13 GLY N N 108.501 0.041 1 48 14 14 THR H H 8.134 0.004 1 49 14 14 THR C C 173.025 0.020 1 50 14 14 THR CA C 63.644 0.017 1 51 14 14 THR CB C 69.281 0.013 1 52 14 14 THR N N 115.731 0.012 1 53 15 15 MET H H 8.099 0.003 1 54 15 15 MET C C 176.022 0.011 1 55 15 15 MET CA C 53.757 0.053 1 56 15 15 MET CB C 36.491 0.000 1 57 15 15 MET N N 122.617 0.029 1 58 16 16 ILE H H 9.781 0.002 1 59 16 16 ILE C C 174.804 0.000 1 60 16 16 ILE CA C 57.591 0.000 1 61 16 16 ILE CB C 36.960 0.000 1 62 16 16 ILE N N 133.457 0.023 1 63 17 17 PRO C C 176.617 0.027 1 64 17 17 PRO CA C 63.084 0.026 1 65 17 17 PRO CB C 31.648 0.000 1 66 18 18 ARG H H 8.967 0.004 1 67 18 18 ARG C C 177.891 0.013 1 68 18 18 ARG CA C 55.856 0.033 1 69 18 18 ARG CB C 30.590 0.012 1 70 18 18 ARG N N 122.216 0.023 1 71 19 19 THR H H 8.605 0.002 1 72 19 19 THR C C 175.319 0.014 1 73 19 19 THR CA C 60.264 0.029 1 74 19 19 THR CB C 70.876 0.004 1 75 19 19 THR N N 114.291 0.035 1 76 20 20 LYS H H 8.682 0.002 1 77 20 20 LYS C C 178.695 0.006 1 78 20 20 LYS CA C 59.614 0.013 1 79 20 20 LYS CB C 31.499 0.001 1 80 20 20 LYS N N 121.287 0.021 1 81 21 21 GLU H H 8.506 0.002 1 82 21 21 GLU C C 179.017 0.034 1 83 21 21 GLU CA C 59.762 0.016 1 84 21 21 GLU CB C 28.705 0.032 1 85 21 21 GLU N N 118.711 0.052 1 86 22 22 GLU H H 7.632 0.002 1 87 22 22 GLU C C 179.714 0.012 1 88 22 22 GLU CA C 59.360 0.014 1 89 22 22 GLU CB C 30.516 0.007 1 90 22 22 GLU N N 120.646 0.023 1 91 23 23 ILE H H 8.213 0.003 1 92 23 23 ILE C C 177.514 0.011 1 93 23 23 ILE CA C 66.029 0.006 1 94 23 23 ILE CB C 37.928 0.017 1 95 23 23 ILE N N 119.661 0.030 1 96 24 24 GLU H H 8.339 0.002 1 97 24 24 GLU C C 178.983 0.002 1 98 24 24 GLU CA C 59.358 0.067 1 99 24 24 GLU CB C 28.855 0.001 1 100 24 24 GLU N N 119.368 0.034 1 101 25 25 ASN H H 7.818 0.002 1 102 25 25 ASN C C 178.084 0.004 1 103 25 25 ASN CA C 56.425 0.029 1 104 25 25 ASN CB C 38.602 0.000 1 105 25 25 ASN N N 117.339 0.005 1 106 26 26 ILE H H 7.854 0.002 1 107 26 26 ILE C C 178.637 0.015 1 108 26 26 ILE CA C 64.148 0.034 1 109 26 26 ILE CB C 37.451 0.021 1 110 26 26 ILE N N 119.914 0.020 1 111 27 27 MET H H 9.082 0.003 1 112 27 27 MET C C 178.895 0.015 1 113 27 27 MET CA C 57.506 0.029 1 114 27 27 MET CB C 30.248 0.000 1 115 27 27 MET N N 120.554 0.035 1 116 28 28 LYS H H 8.093 0.003 1 117 28 28 LYS C C 180.108 0.007 1 118 28 28 LYS CA C 59.873 0.015 1 119 28 28 LYS CB C 31.722 0.011 1 120 28 28 LYS N N 118.587 0.025 1 121 29 29 ARG H H 7.202 0.002 1 122 29 29 ARG C C 179.889 0.010 1 123 29 29 ARG CA C 58.661 0.049 1 124 29 29 ARG CB C 29.480 0.019 1 125 29 29 ARG N N 117.884 0.036 1 126 30 30 LEU H H 8.460 0.003 1 127 30 30 LEU C C 179.295 0.040 1 128 30 30 LEU CA C 57.524 0.019 1 129 30 30 LEU CB C 42.387 0.015 1 130 30 30 LEU N N 119.123 0.037 1 131 31 31 LYS H H 8.996 0.003 1 132 31 31 LYS C C 179.875 0.002 1 133 31 31 LYS CA C 58.764 0.039 1 134 31 31 LYS CB C 31.111 0.013 1 135 31 31 LYS N N 121.879 0.036 1 136 32 32 ARG H H 7.445 0.003 1 137 32 32 ARG C C 179.293 0.039 1 138 32 32 ARG CA C 59.160 0.037 1 139 32 32 ARG CB C 28.969 0.016 1 140 32 32 ARG N N 121.959 0.005 1 141 33 33 ILE H H 7.684 0.002 1 142 33 33 ILE C C 177.650 0.008 1 143 33 33 ILE CA C 64.945 0.042 1 144 33 33 ILE CB C 37.850 0.000 1 145 33 33 ILE N N 121.264 0.022 1 146 34 34 GLU H H 8.364 0.002 1 147 34 34 GLU C C 178.296 0.015 1 148 34 34 GLU CA C 60.158 0.021 1 149 34 34 GLU CB C 29.313 0.000 1 150 34 34 GLU N N 121.938 0.039 1 151 35 35 GLY H H 7.986 0.002 1 152 35 35 GLY C C 177.390 0.038 1 153 35 35 GLY CA C 47.069 0.085 1 154 35 35 GLY N N 105.329 0.033 1 155 36 36 GLN H H 8.367 0.002 1 156 36 36 GLN C C 179.927 0.004 1 157 36 36 GLN CA C 58.939 0.021 1 158 36 36 GLN CB C 29.508 0.000 1 159 36 36 GLN N N 123.832 0.031 1 160 37 37 VAL H H 8.555 0.002 1 161 37 37 VAL C C 178.448 0.004 1 162 37 37 VAL CA C 66.837 0.027 1 163 37 37 VAL CB C 30.736 0.024 1 164 37 37 VAL N N 122.122 0.034 1 165 38 38 ARG H H 8.039 0.002 1 166 38 38 ARG C C 179.415 0.000 1 167 38 38 ARG CA C 59.797 0.033 1 168 38 38 ARG CB C 28.994 0.002 1 169 38 38 ARG N N 121.202 0.043 1 170 39 39 GLY H H 8.318 0.002 1 171 39 39 GLY C C 176.791 0.009 1 172 39 39 GLY CA C 47.137 0.000 1 173 39 39 GLY N N 108.979 0.053 1 174 40 40 VAL H H 8.004 0.001 1 175 40 40 VAL C C 177.584 0.032 1 176 40 40 VAL CA C 66.085 0.028 1 177 40 40 VAL CB C 30.829 0.000 1 178 40 40 VAL N N 122.605 0.009 1 179 41 41 GLN H H 7.655 0.004 1 180 41 41 GLN C C 177.550 0.015 1 181 41 41 GLN CA C 59.354 0.008 1 182 41 41 GLN CB C 27.811 0.024 1 183 41 41 GLN N N 119.340 0.045 1 184 42 42 LYS H H 7.430 0.002 1 185 42 42 LYS C C 178.072 0.004 1 186 42 42 LYS CA C 58.239 0.032 1 187 42 42 LYS CB C 31.008 0.048 1 188 42 42 LYS N N 118.571 0.036 1 189 43 43 MET H H 7.697 0.002 1 190 43 43 MET C C 178.371 0.022 1 191 43 43 MET CA C 59.135 0.020 1 192 43 43 MET CB C 34.262 0.000 1 193 43 43 MET N N 116.511 0.030 1 194 44 44 VAL H H 7.985 0.002 1 195 44 44 VAL C C 179.500 0.008 1 196 44 44 VAL CA C 66.266 0.031 1 197 44 44 VAL CB C 30.586 0.000 1 198 44 44 VAL N N 119.109 0.011 1 199 45 45 GLU H H 8.045 0.002 1 200 45 45 GLU C C 177.245 0.021 1 201 45 45 GLU CA C 59.158 0.013 1 202 45 45 GLU CB C 29.273 0.048 1 203 45 45 GLU N N 121.446 0.028 1 204 46 46 ASP H H 8.083 0.005 1 205 46 46 ASP C C 175.912 0.008 1 206 46 46 ASP CA C 54.051 0.070 1 207 46 46 ASP CB C 40.126 0.000 1 208 46 46 ASP N N 117.205 0.022 1 209 47 47 ASN H H 8.040 0.002 1 210 47 47 ASN C C 174.520 0.009 1 211 47 47 ASN CA C 54.316 0.070 1 212 47 47 ASN CB C 37.124 0.110 1 213 47 47 ASN N N 117.370 0.012 1 214 48 48 ARG H H 7.888 0.002 1 215 48 48 ARG C C 176.005 0.026 1 216 48 48 ARG CA C 54.704 0.030 1 217 48 48 ARG CB C 28.832 0.004 1 218 48 48 ARG N N 112.979 0.008 1 219 49 49 TYR H H 8.529 0.001 1 220 49 49 TYR C C 177.215 0.015 1 221 49 49 TYR CA C 57.340 0.021 1 222 49 49 TYR CB C 38.295 0.046 1 223 49 49 TYR N N 121.471 0.029 1 224 50 50 CYS H H 7.419 0.002 1 225 50 50 CYS C C 177.153 0.000 1 226 50 50 CYS CA C 61.427 0.000 1 227 50 50 CYS CB C 33.154 0.000 1 228 50 50 CYS N N 126.556 0.039 1 229 51 51 ILE C C 175.971 0.000 1 230 51 51 ILE CA C 61.206 0.056 1 231 51 51 ILE CB C 34.532 0.000 1 232 52 52 ASP H H 6.743 0.002 1 233 52 52 ASP C C 179.196 0.000 1 234 52 52 ASP CA C 57.174 0.014 1 235 52 52 ASP CB C 39.517 0.021 1 236 52 52 ASP N N 118.418 0.018 1 237 53 53 ILE H H 7.178 0.001 1 238 53 53 ILE C C 178.205 0.724 1 239 53 53 ILE CA C 65.060 0.016 1 240 53 53 ILE CB C 37.373 0.000 1 241 53 53 ILE N N 118.717 0.046 1 242 54 54 LEU H H 8.058 0.001 1 243 54 54 LEU C C 179.168 0.000 1 244 54 54 LEU CA C 58.362 0.021 1 245 54 54 LEU CB C 41.607 0.000 1 246 54 54 LEU N N 121.401 0.038 1 247 55 55 VAL H H 8.286 0.003 1 248 55 55 VAL C C 179.246 0.004 1 249 55 55 VAL CA C 66.551 0.022 1 250 55 55 VAL CB C 31.523 0.000 1 251 55 55 VAL N N 119.692 0.035 1 252 56 56 GLN H H 7.260 0.003 1 253 56 56 GLN C C 178.882 0.008 1 254 56 56 GLN CA C 57.926 0.015 1 255 56 56 GLN CB C 27.432 0.000 1 256 56 56 GLN N N 119.459 0.041 1 257 57 57 ILE H H 8.490 0.002 1 258 57 57 ILE C C 177.909 0.000 1 259 57 57 ILE CA C 65.642 0.006 1 260 57 57 ILE CB C 36.710 0.126 1 261 57 57 ILE N N 120.545 0.016 1 262 58 58 SER H H 8.196 0.004 1 263 58 58 SER C C 176.926 0.000 1 264 58 58 SER CA C 61.610 0.020 1 265 58 58 SER N N 116.075 0.035 1 266 59 59 ALA H H 7.633 0.002 1 267 59 59 ALA C C 181.190 0.021 1 268 59 59 ALA CA C 54.855 0.040 1 269 59 59 ALA CB C 17.260 0.015 1 270 59 59 ALA N N 125.390 0.012 1 271 60 60 ILE H H 8.152 0.006 1 272 60 60 ILE C C 177.994 0.000 1 273 60 60 ILE CA C 65.262 0.029 1 274 60 60 ILE CB C 37.887 0.000 1 275 60 60 ILE N N 122.192 0.024 1 276 61 61 GLN H H 8.338 0.003 1 277 61 61 GLN C C 179.033 0.041 1 278 61 61 GLN CA C 59.184 0.024 1 279 61 61 GLN CB C 28.945 0.000 1 280 61 61 GLN N N 119.012 0.015 1 281 62 62 ALA H H 7.951 0.003 1 282 62 62 ALA C C 180.234 0.005 1 283 62 62 ALA CA C 54.895 0.031 1 284 62 62 ALA CB C 17.697 0.000 1 285 62 62 ALA N N 121.690 0.009 1 286 63 63 ALA H H 7.823 0.005 1 287 63 63 ALA C C 181.103 0.030 1 288 63 63 ALA CA C 54.840 0.017 1 289 63 63 ALA CB C 18.380 0.023 1 290 63 63 ALA N N 122.601 0.047 1 291 64 64 LEU H H 8.645 0.002 1 292 64 64 LEU C C 178.602 0.000 1 293 64 64 LEU CA C 57.404 0.044 1 294 64 64 LEU CB C 41.566 0.005 1 295 64 64 LEU N N 120.620 0.059 1 296 65 65 ARG H H 8.200 0.002 1 297 65 65 ARG C C 178.678 0.022 1 298 65 65 ARG CA C 59.241 0.008 1 299 65 65 ARG CB C 29.233 0.006 1 300 65 65 ARG N N 120.790 0.040 1 301 66 66 GLN H H 7.735 0.003 1 302 66 66 GLN C C 179.141 0.004 1 303 66 66 GLN CA C 58.972 0.003 1 304 66 66 GLN CB C 27.897 0.011 1 305 66 66 GLN N N 118.366 0.006 1 306 67 67 VAL H H 7.843 0.002 1 307 67 67 VAL C C 177.858 0.016 1 308 67 67 VAL CA C 65.728 0.048 1 309 67 67 VAL CB C 31.054 0.000 1 310 67 67 VAL N N 119.889 0.022 1 311 68 68 GLY H H 8.639 0.002 1 312 68 68 GLY C C 174.644 0.004 1 313 68 68 GLY CA C 47.344 0.072 1 314 68 68 GLY N N 107.675 0.031 1 315 69 69 MET H H 8.513 0.002 1 316 69 69 MET C C 178.769 0.000 1 317 69 69 MET CA C 56.903 0.018 1 318 69 69 MET CB C 30.539 0.000 1 319 69 69 MET N N 120.130 0.028 1 320 70 70 GLN H H 8.017 0.002 1 321 70 70 GLN C C 179.776 0.018 1 322 70 70 GLN CA C 59.118 0.029 1 323 70 70 GLN CB C 27.750 0.022 1 324 70 70 GLN N N 120.693 0.059 1 325 71 71 LEU H H 8.197 0.003 1 326 71 71 LEU C C 179.721 0.002 1 327 71 71 LEU CA C 57.778 0.026 1 328 71 71 LEU CB C 41.527 0.000 1 329 71 71 LEU N N 120.758 0.048 1 330 72 72 LEU H H 8.519 0.003 1 331 72 72 LEU C C 177.711 0.000 1 332 72 72 LEU CA C 58.598 0.000 1 333 72 72 LEU CB C 41.553 0.000 1 334 72 72 LEU N N 123.462 0.023 1 335 73 73 GLU C C 178.182 0.000 1 336 73 73 GLU CA C 59.747 0.000 1 337 74 74 ARG H H 7.909 0.004 1 338 74 74 ARG C C 179.921 0.014 1 339 74 74 ARG CA C 59.684 0.061 1 340 74 74 ARG CB C 29.929 0.000 1 341 74 74 ARG N N 120.210 0.017 1 342 75 75 HIS H H 8.306 0.003 1 343 75 75 HIS C C 177.040 0.028 1 344 75 75 HIS CA C 60.199 0.028 1 345 75 75 HIS CB C 30.914 0.000 1 346 75 75 HIS N N 120.730 0.027 1 347 76 76 ALA H H 8.491 0.004 1 348 76 76 ALA C C 177.589 0.046 1 349 76 76 ALA CA C 54.988 0.018 1 350 76 76 ALA CB C 18.113 0.015 1 351 76 76 ALA N N 119.724 0.026 1 352 77 77 ASN H H 8.081 0.002 1 353 77 77 ASN C C 175.339 0.025 1 354 77 77 ASN CA C 54.307 0.040 1 355 77 77 ASN CB C 38.607 0.025 1 356 77 77 ASN N N 110.732 0.023 1 357 78 78 HIS H H 7.969 0.003 1 358 78 78 HIS C C 174.133 0.022 1 359 78 78 HIS CA C 57.368 0.008 1 360 78 78 HIS CB C 29.864 0.000 1 361 78 78 HIS N N 116.625 0.024 1 362 79 79 CYS H H 7.919 0.002 1 363 79 79 CYS C C 177.930 0.005 1 364 79 79 CYS CA C 62.430 0.009 1 365 79 79 CYS CB C 32.023 0.031 1 366 79 79 CYS N N 126.932 0.037 1 367 80 80 VAL H H 8.429 0.002 1 368 80 80 VAL C C 177.815 0.005 1 369 80 80 VAL CA C 65.382 0.012 1 370 80 80 VAL CB C 29.228 0.002 1 371 80 80 VAL N N 118.191 0.022 1 372 81 81 ALA H H 6.422 0.000 1 373 81 81 ALA C C 178.947 0.034 1 374 81 81 ALA CA C 55.377 0.042 1 375 81 81 ALA CB C 17.280 0.008 1 376 81 81 ALA N N 120.844 0.017 1 377 82 82 LYS H H 7.513 0.001 1 378 82 82 LYS C C 177.456 0.002 1 379 82 82 LYS CA C 59.206 0.016 1 380 82 82 LYS CB C 31.646 0.021 1 381 82 82 LYS N N 118.576 0.020 1 382 83 83 ALA H H 7.998 0.004 1 383 83 83 ALA C C 180.743 0.073 1 384 83 83 ALA CA C 55.177 0.041 1 385 83 83 ALA CB C 18.464 0.004 1 386 83 83 ALA N N 122.332 0.013 1 387 84 84 ILE H H 8.429 0.005 1 388 84 84 ILE C C 179.543 0.014 1 389 84 84 ILE CA C 64.758 0.043 1 390 84 84 ILE CB C 37.348 0.107 1 391 84 84 ILE N N 116.611 0.038 1 392 85 85 ARG H H 7.752 0.003 1 393 85 85 ARG C C 178.196 0.022 1 394 85 85 ARG CA C 59.107 0.044 1 395 85 85 ARG CB C 29.929 0.000 1 396 85 85 ARG N N 120.566 0.040 1 397 86 86 GLU H H 8.049 0.002 1 398 86 86 GLU C C 177.180 0.027 1 399 86 86 GLU CA C 56.478 0.033 1 400 86 86 GLU CB C 29.549 0.041 1 401 86 86 GLU N N 116.390 0.029 1 402 87 87 GLY H H 7.585 0.002 1 403 87 87 GLY C C 175.074 0.011 1 404 87 87 GLY CA C 46.177 0.056 1 405 87 87 GLY N N 107.020 0.028 1 406 88 88 SER H H 8.448 0.001 1 407 88 88 SER C C 175.208 0.028 1 408 88 88 SER CA C 56.564 0.019 1 409 88 88 SER CB C 62.597 0.000 1 410 88 88 SER N N 117.576 0.053 1 411 89 89 GLY H H 8.815 0.005 1 412 89 89 GLY C C 174.632 0.039 1 413 89 89 GLY CA C 47.916 0.096 1 414 89 89 GLY N N 111.195 0.038 1 415 90 90 GLU H H 8.813 0.003 1 416 90 90 GLU C C 178.947 0.014 1 417 90 90 GLU CA C 60.538 0.002 1 418 90 90 GLU CB C 28.863 0.035 1 419 90 90 GLU N N 120.610 0.010 1 420 91 91 GLN H H 8.067 0.006 1 421 91 91 GLN C C 178.642 0.002 1 422 91 91 GLN CA C 58.729 0.017 1 423 91 91 GLN CB C 27.377 0.015 1 424 91 91 GLN N N 119.876 0.042 1 425 92 92 SER H H 7.637 0.002 1 426 92 92 SER C C 177.748 0.000 1 427 92 92 SER CA C 62.773 0.019 1 428 92 92 SER N N 115.695 0.039 1 429 93 93 LEU H H 8.625 0.001 1 430 93 93 LEU C C 177.968 0.046 1 431 93 93 LEU CA C 57.480 0.049 1 432 93 93 LEU CB C 41.020 0.017 1 433 93 93 LEU N N 124.543 0.035 1 434 94 94 ARG H H 7.790 0.003 1 435 94 94 ARG C C 179.020 0.000 1 436 94 94 ARG CA C 59.563 0.043 1 437 94 94 ARG CB C 29.226 0.000 1 438 94 94 ARG N N 120.604 0.010 1 439 95 95 GLU H H 7.579 0.006 1 440 95 95 GLU C C 178.911 0.077 1 441 95 95 GLU CA C 58.260 0.027 1 442 95 95 GLU CB C 30.853 0.014 1 443 95 95 GLU N N 117.836 0.044 1 444 96 96 LEU H H 7.659 0.006 1 445 96 96 LEU C C 178.546 0.010 1 446 96 96 LEU CA C 57.568 0.015 1 447 96 96 LEU CB C 41.858 0.118 1 448 96 96 LEU N N 119.414 0.055 1 449 97 97 MET H H 8.357 0.002 1 450 97 97 MET C C 178.677 0.002 1 451 97 97 MET CA C 56.130 0.014 1 452 97 97 MET CB C 29.714 0.023 1 453 97 97 MET N N 117.226 0.028 1 454 98 98 ASP H H 7.856 0.008 1 455 98 98 ASP C C 179.206 0.009 1 456 98 98 ASP CA C 57.476 0.029 1 457 98 98 ASP CB C 39.949 0.010 1 458 98 98 ASP N N 119.900 0.012 1 459 99 99 VAL H H 7.576 0.005 1 460 99 99 VAL C C 178.308 0.024 1 461 99 99 VAL CA C 65.201 0.004 1 462 99 99 VAL CB C 31.144 0.000 1 463 99 99 VAL N N 118.708 0.022 1 464 100 100 ILE H H 8.284 0.005 1 465 100 100 ILE C C 177.783 0.000 1 466 100 100 ILE CA C 65.123 0.021 1 467 100 100 ILE CB C 36.725 0.000 1 468 100 100 ILE N N 122.083 0.017 1 469 101 101 LYS H H 7.856 0.002 1 470 101 101 LYS C C 178.384 0.045 1 471 101 101 LYS CA C 59.693 0.048 1 472 101 101 LYS CB C 31.701 0.000 1 473 101 101 LYS N N 117.859 0.023 1 474 102 102 GLN H H 7.381 0.002 1 475 102 102 GLN C C 177.363 0.021 1 476 102 102 GLN CA C 57.270 0.036 1 477 102 102 GLN CB C 27.959 0.000 1 478 102 102 GLN N N 115.858 0.018 1 479 103 103 PHE H H 7.935 0.003 1 480 103 103 PHE C C 175.953 0.010 1 481 103 103 PHE CA C 58.850 0.032 1 482 103 103 PHE CB C 39.443 0.019 1 483 103 103 PHE N N 118.192 0.039 1 484 104 104 ALA H H 7.824 0.005 1 485 104 104 ALA C C 175.792 0.004 1 486 104 104 ALA CA C 51.914 0.062 1 487 104 104 ALA CB C 18.403 0.015 1 488 104 104 ALA N N 122.594 0.027 1 489 105 105 LYS H H 7.351 0.001 1 490 105 105 LYS C C 181.051 0.000 1 491 105 105 LYS CA C 57.984 0.000 1 492 105 105 LYS CB C 32.929 0.000 1 493 105 105 LYS N N 125.397 0.029 1 stop_ save_