data_26029 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignment of the oxidized, unfolded rubredoxin-like domain (= RD, residues 74-147) of M. tuberculosis protein kinase G (PknG) ; _BMRB_accession_number 26029 _BMRB_flat_file_name bmr26029.str _Entry_type original _Submission_date 2016-04-10 _Accession_date 2016-04-14 _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 Wittwer Matthias . . 2 Dames Sonja A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 44 "13C chemical shifts" 154 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26027 ; Chemical shift assignment of the natively disordered N-terminus (= NORS, residues 1-75) of M. tuberculosis protein kinase G (PknG) ; 26028 ; Chemical shift assignment of residues 1-147 of M. tuberculosis protein kinase G (PknG) including the natively disordered N-terminus and the reduced, metal bound rubredoxin-like domain ; 26030 ; Chemical shift assignment of the reduced, metal bound rubredoxin-like domain (= RD, residues 74-147) of M. tuberculosis protein kinase G (PknG) ; stop_ _Original_release_date 2016-10-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chemical shift assignment of the intrinsically disordered N-terminus and the rubredoxin domain in the folded metal bound and unfolded oxidized state of mycobacterial protein kinase G ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27632081 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wittwer Matthias . . 2 Dames Sonja A. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 401 _Page_last 406 _Year 2016 _Details . loop_ _Keyword 'Mycobacterium tuberculosis' 'natively disordered protein' 'protein kinase G' 'redox-sensitive metal binding motif' rubredoxin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein kinase G (PknG) 74-147 rubredoxin domain oxidized, metal free form' _Enzyme_commission_number 2.7.11.1 loop_ _Mol_system_component_name _Mol_label 'Rubredoxin domain (RD)' $PknG_74-147 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function ; The eukaryotic like serine /threonine protein kinase G promotes cellular survival of pathogenic mycobacteria by inhibiting phagosome-lysosome fusion within host macophages. ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PknG_74-147 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PknG_74-147 _Molecular_mass 7949.01 _Mol_thiol_state 'all free' loop_ _Biological_function 'metal coordination' stop_ _Details 'PknG 74-147 contains the rubredoxin like metal binding site of mycobacterial protein kinase G' ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; LGGGLVEIPRAPDIDPLEAL MTNPVVPESKRFCWNCGRPV GRSDSETKGASEGWCPYCGS PYSFLPQLNPGDIV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 74 LEU 2 75 GLY 3 76 GLY 4 77 GLY 5 78 LEU 6 79 VAL 7 80 GLU 8 81 ILE 9 82 PRO 10 83 ARG 11 84 ALA 12 85 PRO 13 86 ASP 14 87 ILE 15 88 ASP 16 89 PRO 17 90 LEU 18 91 GLU 19 92 ALA 20 93 LEU 21 94 MET 22 95 THR 23 96 ASN 24 97 PRO 25 98 VAL 26 99 VAL 27 100 PRO 28 101 GLU 29 102 SER 30 103 LYS 31 104 ARG 32 105 PHE 33 106 CYS 34 107 TRP 35 108 ASN 36 109 CYS 37 110 GLY 38 111 ARG 39 112 PRO 40 113 VAL 41 114 GLY 42 115 ARG 43 116 SER 44 117 ASP 45 118 SER 46 119 GLU 47 120 THR 48 121 LYS 49 122 GLY 50 123 ALA 51 124 SER 52 125 GLU 53 126 GLY 54 127 TRP 55 128 CYS 56 129 PRO 57 130 TYR 58 131 CYS 59 132 GLY 60 133 SER 61 134 PRO 62 135 TYR 63 136 SER 64 137 PHE 65 138 LEU 66 139 PRO 67 140 GLN 68 141 LEU 69 142 ASN 70 143 PRO 71 144 GLY 72 145 ASP 73 146 ILE 74 147 VAL 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 $PknG_74-147 'Mycobacterium tuberculosis' 83332 Bacteria . Mycobacterium tuberculosis H37Rv 'pknG Rv0410c MTCY22G10.06c' 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 $PknG_74-147 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'PknG 74-147 in metal free state (oxidized)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PknG_74-147 . mM 0.4 0.8 '[U-13C; U-15N]' TRIS-HCL 20 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . 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_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . 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 water C 13 protons ppm 4.773 na indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1.000000000 water N 15 protons ppm 4.773 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_PknG74-147_metal_free _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D C(CO)NH' 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 'Rubredoxin domain (RD)' _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 77 4 GLY H H 8.325 0.02 1 2 77 4 GLY CA C 45.183 0.15 1 3 77 4 GLY N N 108.642 0.1 1 4 78 5 LEU H H 8.106 0.02 1 5 78 5 LEU CA C 55.277 0.15 1 6 78 5 LEU CB C 42.444 0.15 1 7 78 5 LEU CD1 C 24.919 0.15 2 8 78 5 LEU CD2 C 23.639 0.15 2 9 78 5 LEU CG C 27.059 0.15 1 10 78 5 LEU N N 121.655 0.1 1 11 79 6 VAL H H 8.091 0.02 1 12 79 6 VAL CA C 62.143 0.15 1 13 79 6 VAL CB C 32.901 0.15 1 14 79 6 VAL CG1 C 20.908 0.15 2 15 79 6 VAL N N 121.114 0.1 1 16 80 7 GLU H H 8.397 0.02 1 17 80 7 GLU CA C 56.162 0.15 1 18 80 7 GLU CB C 30.649 0.15 1 19 80 7 GLU CG C 36.302 0.15 1 20 80 7 GLU N N 125.112 0.1 1 21 81 8 ILE H H 8.252 0.02 1 22 81 8 ILE CA C 58.595 0.15 1 23 81 8 ILE CB C 38.631 0.15 1 24 81 8 ILE N N 124.510 0.1 1 25 82 9 PRO CA C 63.155 0.15 1 26 82 9 PRO CB C 32.182 0.15 1 27 82 9 PRO CD C 51.168 0.15 1 28 82 9 PRO CG C 27.399 0.15 1 29 83 10 ARG H H 8.348 0.02 1 30 83 10 ARG CA C 55.710 0.15 1 31 83 10 ARG CB C 31.235 0.15 1 32 83 10 ARG CD C 43.468 0.15 1 33 83 10 ARG CG C 27.070 0.15 1 34 83 10 ARG N N 121.793 0.1 1 35 84 11 ALA H H 8.409 0.02 1 36 84 11 ALA CA C 50.609 0.15 1 37 84 11 ALA CB C 18.127 0.15 1 38 84 11 ALA N N 127.421 0.1 1 39 85 12 PRO CA C 63.152 0.15 1 40 85 12 PRO CB C 32.061 0.15 1 41 85 12 PRO CD C 50.551 0.15 1 42 85 12 PRO CG C 27.337 0.15 1 43 86 13 ASP H H 8.354 0.02 1 44 86 13 ASP CA C 54.463 0.15 1 45 86 13 ASP CB C 41.065 0.15 1 46 86 13 ASP N N 119.921 0.1 1 47 87 14 ILE H H 7.912 0.02 1 48 87 14 ILE CA C 60.552 0.15 1 49 87 14 ILE CB C 39.297 0.15 1 50 87 14 ILE CD1 C 12.947 0.15 1 51 87 14 ILE CG1 C 27.188 0.15 1 52 87 14 ILE CG2 C 17.404 0.15 1 53 87 14 ILE N N 120.082 0.1 1 54 88 15 ASP H H 8.524 0.02 1 55 88 15 ASP CA C 52.142 0.15 1 56 88 15 ASP CB C 41.677 0.15 1 57 88 15 ASP N N 126.809 0.1 1 58 89 16 PRO CA C 63.984 0.15 1 59 89 16 PRO CB C 32.227 0.15 1 60 89 16 PRO CD C 51.042 0.15 1 61 89 16 PRO CG C 27.324 0.15 1 62 90 17 LEU H H 8.335 0.02 1 63 90 17 LEU CA C 56.014 0.15 1 64 90 17 LEU CB C 41.541 0.15 1 65 90 17 LEU CD1 C 24.976 0.15 2 66 90 17 LEU CD2 C 23.286 0.15 2 67 90 17 LEU CG C 27.180 0.15 1 68 90 17 LEU N N 119.601 0.1 1 69 91 18 GLU H H 7.959 0.02 1 70 91 18 GLU CA C 55.353 0.15 1 71 91 18 GLU CB C 29.933 0.15 1 72 91 18 GLU CG C 36.396 0.15 1 73 91 18 GLU N N 120.363 0.1 1 74 92 19 ALA H H 8.044 0.02 1 75 92 19 ALA CA C 53.129 0.15 1 76 92 19 ALA CB C 18.862 0.15 1 77 92 19 ALA N N 123.053 0.1 1 78 93 20 LEU H H 7.860 0.02 1 79 93 20 LEU CA C 55.638 0.15 1 80 93 20 LEU CB C 42.299 0.15 1 81 93 20 LEU CD1 C 25.020 0.15 2 82 93 20 LEU CD2 C 23.539 0.15 2 83 93 20 LEU CG C 26.964 0.15 1 84 93 20 LEU N N 119.359 0.1 1 85 94 21 MET H H 8.094 0.02 1 86 94 21 MET CA C 55.744 0.15 1 87 94 21 MET CB C 32.734 0.15 1 88 94 21 MET CG C 32.169 0.15 1 89 94 21 MET N N 119.462 0.1 1 90 95 22 THR H H 7.956 0.02 1 91 95 22 THR CA C 61.983 0.15 1 92 95 22 THR CB C 69.877 0.15 1 93 95 22 THR N N 113.911 0.1 1 94 97 24 PRO CA C 63.115 0.15 1 95 97 24 PRO CB C 32.146 0.15 1 96 97 24 PRO CD C 50.692 0.15 1 97 97 24 PRO CG C 27.280 0.15 1 98 98 25 VAL H H 8.154 0.02 1 99 98 25 VAL CA C 62.525 0.15 1 100 98 25 VAL CB C 32.366 0.15 1 101 98 25 VAL CG2 C 21.052 0.15 2 102 98 25 VAL N N 120.305 0.1 1 103 99 26 VAL H H 8.163 0.02 1 104 99 26 VAL CA C 59.731 0.15 1 105 99 26 VAL CB C 32.621 0.15 1 106 99 26 VAL N N 125.600 0.1 1 107 100 27 PRO CA C 63.324 0.15 1 108 100 27 PRO CB C 32.178 0.15 1 109 100 27 PRO CD C 51.137 0.15 1 110 100 27 PRO CG C 27.428 0.15 1 111 101 28 GLU H H 8.606 0.02 1 112 101 28 GLU CA C 57.629 0.15 1 113 101 28 GLU CB C 29.961 0.15 1 114 101 28 GLU CG C 36.441 0.15 1 115 101 28 GLU N N 121.166 0.1 1 116 102 29 SER H H 8.273 0.02 1 117 102 29 SER CA C 59.027 0.15 1 118 102 29 SER CB C 63.687 0.15 1 119 102 29 SER N N 115.618 0.1 1 120 113 40 VAL CA C 62.472 0.15 1 121 113 40 VAL CB C 32.949 0.15 1 122 113 40 VAL CG1 C 20.769 0.15 2 123 114 41 GLY H H 8.429 0.02 1 124 114 41 GLY CA C 45.325 0.15 1 125 114 41 GLY N N 112.178 0.1 1 126 115 42 ARG H H 7.794 0.02 1 127 115 42 ARG CA C 57.172 0.15 1 128 115 42 ARG CB C 31.551 0.15 1 129 115 42 ARG N N 125.464 0.1 1 130 118 45 SER CA C 58.662 0.15 1 131 118 45 SER CB C 63.876 0.15 1 132 119 46 GLU H H 8.324 0.02 1 133 119 46 GLU CA C 57.021 0.15 1 134 119 46 GLU CB C 30.244 0.15 1 135 119 46 GLU CG C 36.517 0.15 1 136 119 46 GLU N N 122.107 0.1 1 137 120 47 THR H H 8.100 0.02 1 138 120 47 THR CA C 62.262 0.15 1 139 120 47 THR CB C 69.731 0.15 1 140 120 47 THR CG2 C 21.735 0.15 1 141 120 47 THR N N 114.728 0.1 1 142 121 48 LYS H H 8.281 0.02 1 143 121 48 LYS CA C 56.703 0.15 1 144 121 48 LYS CB C 32.766 0.15 1 145 121 48 LYS CD C 29.081 0.15 1 146 121 48 LYS CE C 42.235 0.15 1 147 121 48 LYS CG C 24.786 0.15 1 148 121 48 LYS N N 123.763 0.1 1 149 122 49 GLY H H 8.356 0.02 1 150 122 49 GLY CA C 45.305 0.15 1 151 122 49 GLY N N 109.803 0.1 1 152 123 50 ALA H H 8.139 0.02 1 153 123 50 ALA CA C 52.871 0.15 1 154 123 50 ALA CB C 19.268 0.15 1 155 123 50 ALA N N 123.652 0.1 1 156 124 51 SER H H 8.269 0.02 1 157 124 51 SER CA C 58.620 0.15 1 158 124 51 SER CB C 63.790 0.15 1 159 124 51 SER N N 114.606 0.1 1 160 125 52 GLU CA C 56.946 0.15 1 161 125 52 GLU CB C 30.189 0.15 1 162 125 52 GLU CG C 36.397 0.15 1 163 126 53 GLY H H 8.315 0.02 1 164 126 53 GLY CA C 45.311 0.15 1 165 126 53 GLY N N 109.248 0.1 1 166 127 54 TRP H H 8.178 0.02 1 167 127 54 TRP CA C 57.618 0.15 1 168 127 54 TRP CB C 29.572 0.15 1 169 127 54 TRP N N 120.303 0.1 1 170 128 55 CYS H H 7.883 0.02 1 171 128 55 CYS CA C 56.055 0.15 1 172 128 55 CYS CB C 28.667 0.15 1 173 128 55 CYS N N 124.744 0.1 1 174 129 56 PRO CA C 63.551 0.15 1 175 130 57 TYR H H 7.914 0.02 1 176 130 57 TYR CA C 57.766 0.15 1 177 130 57 TYR N N 118.933 0.1 1 178 132 59 GLY CA C 45.386 0.15 1 179 133 60 SER H H 8.035 0.02 1 180 133 60 SER N N 116.203 0.1 1 181 134 61 PRO CA C 63.577 0.15 1 182 134 61 PRO CB C 31.722 0.15 1 183 134 61 PRO CD C 50.771 0.15 1 184 134 61 PRO CG C 27.070 0.15 1 185 135 62 TYR H H 7.883 0.02 1 186 135 62 TYR CA C 57.680 0.15 1 187 135 62 TYR CB C 38.876 0.15 1 188 135 62 TYR N N 118.743 0.1 1 189 136 63 SER H H 7.901 0.02 1 190 136 63 SER CA C 58.322 0.15 1 191 136 63 SER CB C 64.120 0.15 1 192 136 63 SER N N 116.214 0.1 1 193 137 64 PHE H H 7.938 0.02 1 194 137 64 PHE CA C 57.492 0.15 1 195 137 64 PHE CB C 39.653 0.15 1 196 137 64 PHE N N 121.341 0.1 1 197 138 65 LEU H H 7.964 0.02 1 198 138 65 LEU CA C 52.820 0.15 1 199 138 65 LEU CB C 42.049 0.15 1 200 138 65 LEU N N 124.629 0.1 1 201 139 66 PRO CA C 63.138 0.15 1 202 139 66 PRO CB C 32.061 0.15 1 203 139 66 PRO CD C 50.541 0.15 1 204 139 66 PRO CG C 27.337 0.15 1 205 140 67 GLN H H 8.389 0.02 1 206 140 67 GLN CA C 55.576 0.15 1 207 140 67 GLN CB C 29.466 0.15 1 208 140 67 GLN CG C 33.880 0.15 1 209 140 67 GLN N N 120.517 0.1 1 210 141 68 LEU H H 8.199 0.02 1 211 141 68 LEU CA C 55.026 0.15 1 212 141 68 LEU CB C 42.635 0.15 1 213 141 68 LEU CD1 C 24.988 0.15 2 214 141 68 LEU CD2 C 23.568 0.15 2 215 141 68 LEU CG C 27.064 0.15 1 216 141 68 LEU N N 123.542 0.1 1 217 142 69 ASN H H 8.572 0.02 1 218 142 69 ASN CA C 51.208 0.15 1 219 142 69 ASN CB C 38.937 0.15 1 220 142 69 ASN N N 120.730 0.1 1 221 143 70 PRO CA C 64.086 0.15 1 222 143 70 PRO CB C 31.909 0.15 1 223 143 70 PRO CD C 50.758 0.15 1 224 143 70 PRO CG C 27.345 0.15 1 225 144 71 GLY H H 8.386 0.02 1 226 144 71 GLY CA C 45.290 0.15 1 227 144 71 GLY N N 108.124 0.1 1 228 145 72 ASP H H 8.029 0.02 1 229 145 72 ASP CA C 54.599 0.15 1 230 145 72 ASP CB C 41.337 0.15 1 231 145 72 ASP N N 120.203 0.1 1 232 146 73 ILE H H 7.983 0.02 1 233 146 73 ILE CA C 61.359 0.15 1 234 146 73 ILE CB C 38.667 0.15 1 235 146 73 ILE CD1 C 12.824 0.15 1 236 146 73 ILE CG1 C 27.157 0.15 1 237 146 73 ILE CG2 C 17.575 0.15 1 238 146 73 ILE N N 120.713 0.1 1 239 147 74 VAL H H 7.689 0.02 1 240 147 74 VAL CA C 63.708 0.15 1 241 147 74 VAL CB C 33.323 0.15 1 242 147 74 VAL N N 128.443 0.1 1 stop_ save_