data_26027 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignment of the natively disordered N-terminus (= NORS, residues 1-75) of M. tuberculosis protein kinase G (PknG) ; _BMRB_accession_number 26027 _BMRB_flat_file_name bmr26027.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" 83 "13C chemical shifts" 170 "15N chemical shifts" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 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 ; 26029 ; Chemical shift assignment of the oxidized, unfolded rubredoxin-like domain (= RD, residues 74-147) of M. tuberculosis protein kinase G (PknG) ; 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) 1-75 natively disordered region' _Enzyme_commission_number 2.7.11.1 loop_ _Mol_system_component_name _Mol_label NORS $His-PknG_1-75 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_His-PknG_1-75 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common His-PknG_1-75 _Molecular_mass 10241.20 _Mol_thiol_state 'not present' loop_ _Biological_function 'Regulatory natively disordered N-terminal region of a ser/thr kinase' stop_ _Details 'His-PknG 1-75 contains the natively disordered NORS (No Regulatory Secondary Structure) region of mycobacterial protein kinase G' ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MAKASETERSGPGTQPADAQ TATSATVRPLSTQAVFRPDF GDEDNFPHPTLGPDTEPQDR MATTSRVRPPVRRLG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 SER 4 4 SER 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 HIS 10 10 HIS 11 11 SER 12 12 SER 13 13 GLY 14 14 LEU 15 15 VAL 16 16 PRO 17 17 ARG 18 18 GLY 19 19 SER 20 20 HIS 21 21 MET 22 22 ALA 23 23 LYS 24 24 ALA 25 25 SER 26 26 GLU 27 27 THR 28 28 GLU 29 29 ARG 30 30 SER 31 31 GLY 32 32 PRO 33 33 GLY 34 34 THR 35 35 GLN 36 36 PRO 37 37 ALA 38 38 ASP 39 39 ALA 40 40 GLN 41 41 THR 42 42 ALA 43 43 THR 44 44 SER 45 45 ALA 46 46 THR 47 47 VAL 48 48 ARG 49 49 PRO 50 50 LEU 51 51 SER 52 52 THR 53 53 GLN 54 54 ALA 55 55 VAL 56 56 PHE 57 57 ARG 58 58 PRO 59 59 ASP 60 60 PHE 61 61 GLY 62 62 ASP 63 63 GLU 64 64 ASP 65 65 ASN 66 66 PHE 67 67 PRO 68 68 HIS 69 69 PRO 70 70 THR 71 71 LEU 72 72 GLY 73 73 PRO 74 74 ASP 75 75 THR 76 76 GLU 77 77 PRO 78 78 GLN 79 79 ASP 80 80 ARG 81 81 MET 82 82 ALA 83 83 THR 84 84 THR 85 85 SER 86 86 ARG 87 87 VAL 88 88 ARG 89 89 PRO 90 90 PRO 91 91 VAL 92 92 ARG 93 93 ARG 94 94 LEU 95 95 GLY 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 $His-PknG_1-75 '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 $His-PknG_1-75 '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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $His-PknG_1-75 . 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_ ############################# # 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_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HNHA' 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 NORS _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 13 13 GLY CA C 45.262 0.15 1 2 14 14 LEU H H 7.995 0.02 1 3 14 14 LEU CA C 55.141 0.15 1 4 14 14 LEU N N 121.344 0.1 1 5 15 15 VAL H H 8.051 0.02 1 6 15 15 VAL CA C 59.775 0.15 1 7 15 15 VAL N N 122.440 0.1 1 8 16 16 PRO CA C 63.127 0.15 1 9 17 17 ARG H H 8.449 0.02 1 10 17 17 ARG CA C 56.399 0.15 1 11 17 17 ARG N N 121.848 0.1 1 12 26 26 GLU C C 177.023 0.15 1 13 26 26 GLU CA C 57.338 0.15 1 14 26 26 GLU CG C 36.288 0.15 1 15 27 27 THR H H 8.127 0.02 1 16 27 27 THR C C 174.847 0.15 1 17 27 27 THR CA C 62.145 0.15 1 18 27 27 THR CB C 69.697 0.15 1 19 27 27 THR CG2 C 21.740 0.15 1 20 27 27 THR N N 113.777 0.1 1 21 28 28 GLU H H 8.239 0.02 1 22 28 28 GLU C C 176.867 0.15 1 23 28 28 GLU CA C 56.875 0.15 1 24 28 28 GLU CB C 30.231 0.15 1 25 28 28 GLU CG C 36.363 0.15 1 26 28 28 GLU N N 123.192 0.1 1 27 29 29 ARG H H 8.319 0.02 1 28 29 29 ARG HA H 4.378 0.02 1 29 29 29 ARG C C 175.966 0.15 1 30 29 29 ARG CA C 56.196 0.15 1 31 29 29 ARG CB C 30.653 0.15 1 32 29 29 ARG CG C 27.179 0.15 1 33 29 29 ARG N N 121.958 0.1 1 34 30 30 SER H H 8.320 0.02 1 35 30 30 SER HA H 4.502 0.02 1 36 30 30 SER C C 174.598 0.15 1 37 30 30 SER CA C 58.279 0.15 1 38 30 30 SER CB C 64.181 0.15 1 39 30 30 SER N N 116.965 0.1 1 40 31 31 GLY H H 8.252 0.02 1 41 31 31 GLY CA C 44.728 0.15 1 42 31 31 GLY N N 110.474 0.1 1 43 33 33 GLY C C 174.475 0.15 1 44 33 33 GLY CA C 45.217 0.15 1 45 34 34 THR H H 7.950 0.02 1 46 34 34 THR C C 174.502 0.15 1 47 34 34 THR CA C 61.814 0.15 1 48 34 34 THR CB C 70.047 0.15 1 49 34 34 THR CG2 C 21.676 0.15 1 50 34 34 THR N N 113.232 0.1 1 51 35 35 GLN H H 8.452 0.02 1 52 35 35 GLN HE21 H 7.544 0.02 2 53 35 35 GLN HE22 H 6.843 0.02 2 54 35 35 GLN CA C 53.614 0.15 1 55 35 35 GLN CB C 29.039 0.15 1 56 35 35 GLN N N 123.865 0.1 1 57 35 35 GLN NE2 N 112.566 0.1 1 58 36 36 PRO CA C 63.302 0.15 1 59 36 36 PRO CB C 31.996 0.15 1 60 36 36 PRO CG C 27.282 0.15 1 61 37 37 ALA H H 8.454 0.02 1 62 37 37 ALA HA H 4.241 0.02 1 63 37 37 ALA C C 175.830 0.15 1 64 37 37 ALA CA C 52.911 0.15 1 65 37 37 ALA CB C 19.163 0.15 1 66 37 37 ALA N N 123.945 0.1 1 67 38 38 ASP H H 8.225 0.02 1 68 38 38 ASP HA H 4.514 0.02 1 69 38 38 ASP CA C 54.266 0.15 1 70 38 38 ASP CB C 41.223 0.15 1 71 38 38 ASP N N 118.667 0.1 1 72 39 39 ALA H H 8.120 0.02 1 73 39 39 ALA HA H 4.262 0.02 1 74 39 39 ALA C C 176.263 0.15 1 75 39 39 ALA CA C 52.895 0.15 1 76 39 39 ALA CB C 19.182 0.15 1 77 39 39 ALA N N 123.793 0.1 1 78 40 40 GLN H H 8.342 0.02 1 79 40 40 GLN HE21 H 7.524 0.02 2 80 40 40 GLN HE22 H 6.839 0.02 2 81 40 40 GLN C C 176.456 0.15 1 82 40 40 GLN CA C 56.162 0.15 1 83 40 40 GLN CG C 34.044 0.15 1 84 40 40 GLN N N 118.696 0.1 1 85 40 40 GLN NE2 N 112.783 0.1 1 86 41 41 THR H H 8.074 0.02 1 87 41 41 THR CA C 62.007 0.15 1 88 41 41 THR CG2 C 21.668 0.15 1 89 41 41 THR N N 114.738 0.1 1 90 42 42 ALA H H 8.306 0.02 1 91 42 42 ALA CA C 52.860 0.15 1 92 42 42 ALA N N 126.307 0.1 1 93 45 45 ALA C C 177.900 0.15 1 94 45 45 ALA CA C 52.638 0.15 1 95 45 45 ALA CB C 19.280 0.15 1 96 46 46 THR H H 8.077 0.02 1 97 46 46 THR HA H 4.267 0.02 1 98 46 46 THR C C 174.513 0.15 1 99 46 46 THR CA C 62.172 0.15 1 100 46 46 THR CB C 69.874 0.15 1 101 46 46 THR CG2 C 21.656 0.15 1 102 46 46 THR N N 113.631 0.1 1 103 47 47 VAL H H 8.095 0.02 1 104 47 47 VAL C C 175.724 0.15 1 105 47 47 VAL CA C 62.205 0.15 1 106 47 47 VAL CB C 32.713 0.15 1 107 47 47 VAL CG1 C 20.822 0.15 2 108 47 47 VAL N N 123.237 0.1 1 109 48 48 ARG H H 8.375 0.02 1 110 48 48 ARG HA H 4.612 0.02 1 111 48 48 ARG CA C 53.841 0.15 1 112 48 48 ARG CB C 30.330 0.15 1 113 48 48 ARG N N 126.313 0.1 1 114 49 49 PRO C C 176.891 0.15 1 115 49 49 PRO CA C 62.869 0.15 1 116 49 49 PRO CB C 32.095 0.15 1 117 49 49 PRO CD C 50.834 0.15 1 118 49 49 PRO CG C 27.430 0.15 1 119 50 50 LEU H H 8.381 0.02 1 120 50 50 LEU HA H 4.302 0.02 1 121 50 50 LEU CA C 55.497 0.15 1 122 50 50 LEU CB C 42.341 0.15 1 123 50 50 LEU N N 122.398 0.1 1 124 52 52 THR CA C 62.093 0.15 1 125 52 52 THR CG2 C 21.717 0.15 1 126 53 53 GLN H H 8.234 0.02 1 127 53 53 GLN HE21 H 7.526 0.02 2 128 53 53 GLN HE22 H 6.840 0.02 2 129 53 53 GLN CA C 55.917 0.15 1 130 53 53 GLN CG C 33.860 0.15 1 131 53 53 GLN N N 122.050 0.1 1 132 53 53 GLN NE2 N 112.535 0.1 1 133 54 54 ALA H H 8.260 0.02 1 134 54 54 ALA C C 177.362 0.15 1 135 54 54 ALA CA C 52.570 0.15 1 136 54 54 ALA CB C 19.170 0.15 1 137 54 54 ALA N N 125.508 0.1 1 138 55 55 VAL H H 7.955 0.02 1 139 55 55 VAL C C 175.671 0.15 1 140 55 55 VAL CA C 61.968 0.15 1 141 55 55 VAL CB C 33.100 0.15 1 142 55 55 VAL CG1 C 20.526 0.15 2 143 55 55 VAL N N 119.011 0.1 1 144 56 56 PHE H H 8.332 0.02 1 145 56 56 PHE CA C 57.598 0.15 1 146 56 56 PHE CB C 39.797 0.15 1 147 56 56 PHE N N 124.652 0.1 1 148 57 57 ARG H H 8.108 0.02 1 149 57 57 ARG HA H 4.519 0.02 1 150 57 57 ARG CA C 53.282 0.15 1 151 57 57 ARG CB C 30.821 0.15 1 152 57 57 ARG N N 125.237 0.1 1 153 58 58 PRO CA C 63.110 0.15 1 154 58 58 PRO CB C 31.828 0.15 1 155 58 58 PRO CD C 50.632 0.15 1 156 58 58 PRO CG C 27.154 0.15 1 157 59 59 ASP H H 8.306 0.02 1 158 59 59 ASP HA H 4.467 0.02 1 159 59 59 ASP C C 176.168 0.15 1 160 59 59 ASP CA C 54.144 0.15 1 161 59 59 ASP CB C 40.870 0.15 1 162 59 59 ASP N N 119.143 0.1 1 163 60 60 PHE H H 8.058 0.02 1 164 60 60 PHE HA H 4.583 0.02 1 165 60 60 PHE C C 176.274 0.15 1 166 60 60 PHE CA C 57.820 0.15 1 167 60 60 PHE CB C 39.517 0.15 1 168 60 60 PHE N N 120.024 0.1 1 169 61 61 GLY H H 8.385 0.02 1 170 61 61 GLY HA2 H 3.901 0.02 2 171 61 61 GLY HA3 H 3.901 0.02 2 172 61 61 GLY C C 173.918 0.15 1 173 61 61 GLY CA C 45.401 0.15 1 174 61 61 GLY N N 110.294 0.1 1 175 62 62 ASP H H 8.181 0.02 1 176 62 62 ASP C C 176.605 0.15 1 177 62 62 ASP CA C 54.534 0.15 1 178 62 62 ASP CB C 41.355 0.15 1 179 62 62 ASP N N 120.484 0.1 1 180 63 63 GLU H H 8.465 0.02 1 181 63 63 GLU HA H 4.159 0.02 1 182 63 63 GLU C C 176.494 0.15 1 183 63 63 GLU CA C 57.106 0.15 1 184 63 63 GLU CB C 30.175 0.15 1 185 63 63 GLU CG C 36.440 0.15 1 186 63 63 GLU N N 120.464 0.1 1 187 64 64 ASP H H 8.286 0.02 1 188 64 64 ASP HA H 4.500 0.02 1 189 64 64 ASP C C 175.953 0.15 1 190 64 64 ASP CA C 54.640 0.15 1 191 64 64 ASP CB C 41.161 0.15 1 192 64 64 ASP N N 120.272 0.1 1 193 65 65 ASN H H 8.115 0.02 1 194 65 65 ASN HA H 4.613 0.02 1 195 65 65 ASN HD21 H 7.547 0.02 2 196 65 65 ASN HD22 H 6.840 0.02 2 197 65 65 ASN C C 174.496 0.15 1 198 65 65 ASN CA C 53.113 0.15 1 199 65 65 ASN CB C 39.101 0.15 1 200 65 65 ASN N N 118.237 0.1 1 201 65 65 ASN ND2 N 113.006 0.1 1 202 66 66 PHE H H 8.060 0.02 1 203 66 66 PHE HA H 4.796 0.02 1 204 66 66 PHE CA C 55.704 0.15 1 205 66 66 PHE CB C 39.083 0.15 1 206 66 66 PHE N N 121.419 0.1 1 207 67 67 PRO C C 176.480 0.15 1 208 67 67 PRO CA C 62.858 0.15 1 209 67 67 PRO CB C 31.798 0.15 1 210 67 67 PRO CD C 50.537 0.15 1 211 67 67 PRO CG C 27.205 0.15 1 212 68 68 HIS H H 8.278 0.02 1 213 68 68 HIS CA C 54.366 0.15 1 214 68 68 HIS CB C 30.100 0.15 1 215 68 68 HIS N N 121.447 0.1 1 216 69 69 PRO C C 177.077 0.15 1 217 69 69 PRO CA C 63.357 0.15 1 218 69 69 PRO CB C 32.192 0.15 1 219 69 69 PRO CG C 27.425 0.15 1 220 70 70 THR H H 8.414 0.02 1 221 70 70 THR HA H 4.315 0.02 1 222 70 70 THR C C 174.627 0.15 1 223 70 70 THR CA C 62.002 0.15 1 224 70 70 THR CB C 69.907 0.15 1 225 70 70 THR CG2 C 21.749 0.15 1 226 70 70 THR N N 115.012 0.1 1 227 71 71 LEU H H 8.359 0.02 1 228 71 71 LEU C C 177.356 0.15 1 229 71 71 LEU CA C 55.081 0.15 1 230 71 71 LEU CB C 42.609 0.15 1 231 71 71 LEU CD1 C 25.033 0.15 2 232 71 71 LEU CD2 C 23.411 0.15 2 233 71 71 LEU CG C 26.971 0.15 1 234 71 71 LEU N N 125.115 0.1 1 235 72 72 GLY H H 8.244 0.02 1 236 72 72 GLY HA2 H 4.095 0.02 2 237 72 72 GLY HA3 H 4.095 0.02 2 238 72 72 GLY CA C 44.686 0.15 1 239 72 72 GLY N N 109.909 0.1 1 240 73 73 PRO C C 176.964 0.15 1 241 73 73 PRO CA C 63.320 0.15 1 242 73 73 PRO CB C 32.178 0.15 1 243 73 73 PRO CD C 49.848 0.15 1 244 73 73 PRO CG C 27.035 0.15 1 245 74 74 ASP H H 8.467 0.02 1 246 74 74 ASP HA H 4.610 0.02 1 247 74 74 ASP C C 176.412 0.15 1 248 74 74 ASP CA C 54.578 0.15 1 249 74 74 ASP CB C 40.885 0.15 1 250 74 74 ASP N N 119.609 0.1 1 251 75 75 THR H H 7.936 0.02 1 252 75 75 THR HA H 4.271 0.02 1 253 75 75 THR C C 174.412 0.15 1 254 75 75 THR CA C 61.850 0.15 1 255 75 75 THR CB C 70.098 0.15 1 256 75 75 THR CG2 C 21.696 0.15 1 257 75 75 THR N N 113.509 0.1 1 258 76 76 GLU H H 8.330 0.02 1 259 76 76 GLU CA C 54.531 0.15 1 260 76 76 GLU CB C 29.738 0.15 1 261 76 76 GLU N N 124.637 0.1 1 262 77 77 PRO CA C 63.531 0.15 1 263 78 78 GLN H H 8.548 0.02 1 264 78 78 GLN HA H 4.264 0.02 1 265 78 78 GLN HE21 H 7.509 0.02 2 266 78 78 GLN HE22 H 6.840 0.02 2 267 78 78 GLN CA C 56.215 0.15 1 268 78 78 GLN CG C 33.714 0.15 1 269 78 78 GLN N N 120.041 0.1 1 270 78 78 GLN NE2 N 112.525 0.1 1 271 79 79 ASP H H 8.326 0.02 1 272 79 79 ASP CA C 55.326 0.15 1 273 79 79 ASP N N 120.411 0.1 1 274 80 80 ARG H H 8.207 0.02 1 275 80 80 ARG C C 176.274 0.15 1 276 80 80 ARG CA C 56.686 0.15 1 277 80 80 ARG N N 121.099 0.1 1 278 81 81 MET H H 8.266 0.02 1 279 81 81 MET CA C 55.578 0.15 1 280 81 81 MET N N 119.759 0.1 1 281 82 82 ALA H H 8.147 0.02 1 282 82 82 ALA CA C 52.883 0.15 1 283 82 82 ALA CB C 19.117 0.15 1 284 82 82 ALA N N 124.402 0.1 1 285 83 83 THR H H 8.135 0.02 1 286 83 83 THR CA C 61.928 0.15 1 287 83 83 THR N N 112.880 0.1 1 288 90 90 PRO C C 176.807 0.15 1 289 90 90 PRO CA C 62.884 0.15 1 290 90 90 PRO CB C 32.040 0.15 1 291 90 90 PRO CD C 50.386 0.15 1 292 90 90 PRO CG C 27.315 0.15 1 293 91 91 VAL H H 8.179 0.02 1 294 91 91 VAL CA C 62.366 0.15 1 295 91 91 VAL CB C 32.294 0.15 1 296 91 91 VAL N N 120.484 0.1 1 297 94 94 LEU C C 175.277 0.15 1 298 94 94 LEU CB C 42.572 0.15 1 299 94 94 LEU CD1 C 25.040 0.15 2 300 94 94 LEU CD2 C 23.281 0.15 2 301 94 94 LEU CG C 26.999 0.15 1 302 95 95 GLY H H 7.923 0.02 1 303 95 95 GLY HA2 H 3.709 0.02 2 304 95 95 GLY HA3 H 3.709 0.02 2 305 95 95 GLY CA C 46.103 0.15 1 306 95 95 GLY N N 115.779 0.1 1 stop_ save_