data_27424 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts of PrgK (19-92) ; _BMRB_accession_number 27424 _BMRB_flat_file_name bmr27424.str _Entry_type original _Submission_date 2018-03-12 _Accession_date 2018-03-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift assigments for the two conformations of the T3SS basal body protein PrgK' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bergeron Julien . . 2 McIntosh Lawrence . . 3 Brockerman Jacob . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 183 "13C chemical shifts" 454 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-13 update BMRB 'update entry citation' 2018-08-15 original author 'original release' stop_ _Original_release_date 2018-03-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterization of the two conformations adopted by the T3SS inner-membrane protein PrgK ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30095200 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bergeron Julien . . 2 Brockerman Jacob . . 3 Vuckovic Marija . . 4 Deng Wanyin . . 5 Okon Mark . . 6 McIntosh Lawrence . . 7 Finlay Brett . . 8 Strynadka Natalie . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 27 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1680 _Page_last 1691 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PrgK _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PrgK, conformer a' $PrgK 'PrgK, conformer b' $PrgK stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PrgK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PrgK _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; KDKDLLKGLDQEQANEVIAV LQMHNIEANKIDSGKLGYSI TVAEPDFTAAVYWIKTYQLP PRPRVEIAQMFPAD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 LYS 2 20 ASP 3 21 LYS 4 22 ASP 5 23 LEU 6 24 LEU 7 25 LYS 8 26 GLY 9 27 LEU 10 28 ASP 11 29 GLN 12 30 GLU 13 31 GLN 14 32 ALA 15 33 ASN 16 34 GLU 17 35 VAL 18 36 ILE 19 37 ALA 20 38 VAL 21 39 LEU 22 40 GLN 23 41 MET 24 42 HIS 25 43 ASN 26 44 ILE 27 45 GLU 28 46 ALA 29 47 ASN 30 48 LYS 31 49 ILE 32 50 ASP 33 51 SER 34 52 GLY 35 53 LYS 36 54 LEU 37 55 GLY 38 56 TYR 39 57 SER 40 58 ILE 41 59 THR 42 60 VAL 43 61 ALA 44 62 GLU 45 63 PRO 46 64 ASP 47 65 PHE 48 66 THR 49 67 ALA 50 68 ALA 51 69 VAL 52 70 TYR 53 71 TRP 54 72 ILE 55 73 LYS 56 74 THR 57 75 TYR 58 76 GLN 59 77 LEU 60 78 PRO 61 79 PRO 62 80 ARG 63 81 PRO 64 82 ARG 65 83 VAL 66 84 GLU 67 85 ILE 68 86 ALA 69 87 GLN 70 88 MET 71 89 PHE 72 90 PRO 73 91 ALA 74 92 ASP 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 $PrgK 'Salmonella enterica' 28901 Bacteria . Salmonella typhimurium 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 $PrgK 'recombinant technology' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PrgK19-92 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PrgK 1 mM '[U-100% 13C; U-100% 15N]' HEPES 50 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_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 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 $PrgK19-92 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $PrgK19-92 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $PrgK19-92 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $PrgK19-92 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $PrgK19-92 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $PrgK19-92 save_ ####################### # Sample conditions # ####################### save_sample_conditions_PrgK19-92 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 6.8 . pH pressure 1 . atm temperature 273 . 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 carbons' ppm 0 internal direct . . . 1 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 nitrogens ppm 0 internal direct . . . 1 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 HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $PrgK19-92 stop_ _Sample_conditions_label $sample_conditions_PrgK19-92 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PrgK, conformer a' _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 19 1 LYS H H 8.518 . 1 2 19 1 LYS C C 175.615 . 1 3 19 1 LYS CA C 55.785 . 1 4 19 1 LYS CB C 32.668 . 1 5 19 1 LYS N N 122.712 . 1 6 20 2 ASP H H 8.092 . 1 7 20 2 ASP C C 175.837 . 1 8 20 2 ASP CA C 54.040 . 1 9 20 2 ASP CB C 41.761 . 1 10 20 2 ASP N N 121.489 . 1 11 21 3 LYS H H 9.100 . 1 12 21 3 LYS C C 175.583 . 1 13 21 3 LYS CA C 54.454 . 1 14 21 3 LYS CB C 34.828 . 1 15 21 3 LYS N N 121.093 . 1 16 22 4 ASP H H 8.422 . 1 17 22 4 ASP C C 175.313 . 1 18 22 4 ASP CA C 55.447 . 1 19 22 4 ASP CB C 40.958 . 1 20 22 4 ASP N N 122.568 . 1 21 23 5 LEU H H 9.282 . 1 22 23 5 LEU C C 175.969 . 1 23 23 5 LEU CA C 56.194 . 1 24 23 5 LEU CB C 45.404 . 1 25 23 5 LEU N N 125.050 . 1 26 24 6 LEU H H 7.362 . 1 27 24 6 LEU C C 174.860 . 1 28 24 6 LEU CA C 53.599 . 1 29 24 6 LEU CB C 49.773 . 1 30 24 6 LEU N N 114.569 . 1 31 25 7 LYS H H 8.568 . 1 32 25 7 LYS C C 175.737 . 1 33 25 7 LYS CA C 55.249 . 1 34 25 7 LYS CB C 36.040 . 1 35 25 7 LYS N N 118.522 . 1 36 26 8 GLY H H 8.327 . 1 37 26 8 GLY C C 175.562 . 1 38 26 8 GLY CA C 46.558 . 1 39 26 8 GLY N N 108.266 . 1 40 27 9 LEU H H 8.924 . 1 41 27 9 LEU C C 177.995 . 1 42 27 9 LEU CA C 54.079 . 1 43 27 9 LEU CB C 43.367 . 1 44 27 9 LEU N N 119.536 . 1 45 28 10 ASP H H 8.897 . 1 46 28 10 ASP C C 176.691 . 1 47 28 10 ASP CA C 52.707 . 1 48 28 10 ASP CB C 41.156 . 1 49 28 10 ASP N N 120.197 . 1 50 29 11 GLN H H 8.684 . 1 51 29 11 GLN C C 177.178 . 1 52 29 11 GLN CA C 60.060 . 1 53 29 11 GLN CB C 29.039 . 1 54 29 11 GLN N N 117.324 . 1 55 30 12 GLU H H 8.052 . 1 56 30 12 GLU C C 180.334 . 1 57 30 12 GLU CA C 59.837 . 1 58 30 12 GLU CB C 29.066 . 1 59 30 12 GLU N N 118.883 . 1 60 31 13 GLN H H 9.226 . 1 61 31 13 GLN C C 178.676 . 1 62 31 13 GLN CA C 59.189 . 1 63 31 13 GLN CB C 31.794 . 1 64 31 13 GLN N N 120.203 . 1 65 32 14 ALA H H 8.422 . 1 66 32 14 ALA C C 178.377 . 1 67 32 14 ALA CA C 55.183 . 1 68 32 14 ALA CB C 17.541 . 1 69 32 14 ALA N N 119.327 . 1 70 33 15 ASN H H 8.319 . 1 71 33 15 ASN C C 178.563 . 1 72 33 15 ASN CA C 55.431 . 1 73 33 15 ASN CB C 37.133 . 1 74 33 15 ASN N N 116.191 . 1 75 34 16 GLU H H 7.896 . 1 76 34 16 GLU C C 178.133 . 1 77 34 16 GLU CA C 59.491 . 1 78 34 16 GLU CB C 29.367 . 1 79 34 16 GLU N N 121.960 . 1 80 35 17 VAL H H 7.844 . 1 81 35 17 VAL C C 177.375 . 1 82 35 17 VAL CA C 67.020 . 1 83 35 17 VAL CB C 31.136 . 1 84 35 17 VAL N N 117.913 . 1 85 36 18 ILE H H 8.134 . 1 86 36 18 ILE C C 178.202 . 1 87 36 18 ILE CA C 64.530 . 1 88 36 18 ILE CB C 36.850 . 1 89 36 18 ILE N N 117.739 . 1 90 37 19 ALA H H 7.831 . 1 91 37 19 ALA C C 180.705 . 1 92 37 19 ALA CA C 55.328 . 1 93 37 19 ALA CB C 18.096 . 1 94 37 19 ALA N N 121.956 . 1 95 38 20 VAL H H 8.013 . 1 96 38 20 VAL C C 178.423 . 1 97 38 20 VAL CA C 66.463 . 1 98 38 20 VAL CB C 31.368 . 1 99 38 20 VAL N N 119.552 . 1 100 39 21 LEU H H 8.162 . 1 101 39 21 LEU C C 179.848 . 1 102 39 21 LEU CA C 58.694 . 1 103 39 21 LEU CB C 39.347 . 1 104 39 21 LEU N N 118.911 . 1 105 40 22 GLN H H 8.502 . 1 106 40 22 GLN C C 180.311 . 1 107 40 22 GLN CA C 59.243 . 1 108 40 22 GLN CB C 28.255 . 1 109 40 22 GLN N N 120.318 . 1 110 41 23 MET H H 7.654 . 1 111 41 23 MET C C 176.263 . 1 112 41 23 MET CA C 57.931 . 1 113 41 23 MET CB C 31.949 . 1 114 41 23 MET N N 119.870 . 1 115 42 24 HIS H H 7.192 . 1 116 42 24 HIS HD2 H 6.370 . 1 117 42 24 HIS HE1 H 7.480 . 1 118 42 24 HIS C C 172.831 . 1 119 42 24 HIS CA C 55.639 . 1 120 42 24 HIS CB C 27.462 . 1 121 42 24 HIS CG C 130.700 . 1 122 42 24 HIS CD2 C 121.800 . 1 123 42 24 HIS CE1 C 136.600 . 1 124 42 24 HIS N N 116.508 . 1 125 43 25 ASN H H 7.790 . 1 126 43 25 ASN C C 173.704 . 1 127 43 25 ASN CA C 54.725 . 1 128 43 25 ASN CB C 37.013 . 1 129 43 25 ASN N N 112.468 . 1 130 44 26 ILE H H 8.036 . 1 131 44 26 ILE C C 174.582 . 1 132 44 26 ILE CA C 60.391 . 1 133 44 26 ILE CB C 39.893 . 1 134 44 26 ILE N N 120.034 . 1 135 45 27 GLU H H 8.885 . 1 136 45 27 GLU C C 174.451 . 1 137 45 27 GLU CA C 56.084 . 1 138 45 27 GLU CB C 29.822 . 1 139 45 27 GLU N N 128.475 . 1 140 46 28 ALA H H 7.955 . 1 141 46 28 ALA C C 175.207 . 1 142 46 28 ALA CA C 50.326 . 1 143 46 28 ALA CB C 23.341 . 1 144 46 28 ALA N N 127.270 . 1 145 47 29 ASN H H 8.755 . 1 146 47 29 ASN C C 173.466 . 1 147 47 29 ASN CA C 51.843 . 1 148 47 29 ASN CB C 41.251 . 1 149 47 29 ASN N N 117.442 . 1 150 48 30 LYS H H 8.624 . 1 151 48 30 LYS C C 175.002 . 1 152 48 30 LYS CA C 54.406 . 1 153 48 30 LYS CB C 34.833 . 1 154 48 30 LYS N N 120.802 . 1 155 49 31 ILE H H 9.217 . 1 156 49 31 ILE C C 175.169 . 1 157 49 31 ILE CA C 59.705 . 1 158 49 31 ILE CB C 39.884 . 1 159 49 31 ILE N N 126.815 . 1 160 50 32 ASP H H 8.852 . 1 161 50 32 ASP C C 176.411 . 1 162 50 32 ASP CA C 53.692 . 1 163 50 32 ASP CB C 40.927 . 1 164 50 32 ASP N N 127.222 . 1 165 51 33 SER H H 8.053 . 1 166 51 33 SER C C 176.306 . 1 167 51 33 SER CA C 57.167 . 1 168 51 33 SER CB C 63.324 . 1 169 51 33 SER N N 123.592 . 1 170 52 34 GLY H H 8.653 . 1 171 52 34 GLY C C 177.045 . 1 172 52 34 GLY CA C 46.565 . 1 173 52 34 GLY N N 112.930 . 1 174 53 35 LYS C C 177.154 . 1 175 53 35 LYS CA C 58.421 . 1 176 53 35 LYS CB C 31.954 . 1 177 54 36 LEU H H 7.451 . 1 178 54 36 LEU C C 177.423 . 1 179 54 36 LEU CA C 54.841 . 1 180 54 36 LEU CB C 41.180 . 1 181 54 36 LEU N N 117.058 . 1 182 55 37 GLY H H 7.734 . 1 183 55 37 GLY C C 173.318 . 1 184 55 37 GLY CA C 44.565 . 1 185 55 37 GLY N N 107.547 . 1 186 56 38 TYR H H 9.842 . 1 187 56 38 TYR C C 176.572 . 1 188 56 38 TYR CA C 57.957 . 1 189 56 38 TYR CB C 40.803 . 1 190 56 38 TYR N N 119.254 . 1 191 57 39 SER H H 9.139 . 1 192 57 39 SER C C 172.933 . 1 193 57 39 SER CA C 55.891 . 1 194 57 39 SER CB C 65.590 . 1 195 57 39 SER N N 114.719 . 1 196 58 40 ILE H H 8.633 . 1 197 58 40 ILE C C 176.014 . 1 198 58 40 ILE CA C 57.166 . 1 199 58 40 ILE CB C 39.395 . 1 200 58 40 ILE N N 120.731 . 1 201 59 41 THR H H 8.957 . 1 202 59 41 THR C C 173.421 . 1 203 59 41 THR CA C 58.980 . 1 204 59 41 THR CB C 71.670 . 1 205 59 41 THR N N 118.503 . 1 206 60 42 VAL H H 8.608 . 1 207 60 42 VAL C C 174.097 . 1 208 60 42 VAL CA C 58.733 . 1 209 60 42 VAL CB C 36.531 . 1 210 60 42 VAL N N 111.712 . 1 211 61 43 ALA H H 9.369 . 1 212 61 43 ALA C C 179.556 . 1 213 61 43 ALA CA C 52.335 . 1 214 61 43 ALA CB C 19.892 . 1 215 61 43 ALA N N 125.292 . 1 216 62 44 GLU H H 9.054 . 1 217 62 44 GLU C C 175.493 . 1 218 62 44 GLU CA C 62.386 . 1 219 62 44 GLU CB C 27.504 . 1 220 62 44 GLU N N 122.240 . 1 221 63 45 PRO HA H 4.512 . 1 222 63 45 PRO HB2 H 2.422 . 2 223 63 45 PRO HB3 H 1.858 . 2 224 63 45 PRO HG2 H 1.858 . 2 225 63 45 PRO HG3 H 1.858 . 2 226 63 45 PRO HD2 H 3.859 . 2 227 63 45 PRO HD3 H 3.627 . 2 228 63 45 PRO C C 177.359 . 1 229 63 45 PRO CA C 65.613 . 1 230 63 45 PRO CB C 31.158 . 1 231 63 45 PRO CG C 27.875 . 1 232 63 45 PRO CD C 50.294 . 1 233 63 45 PRO N N 134.627 . 1 234 64 46 ASP H H 7.827 . 1 235 64 46 ASP C C 175.918 . 1 236 64 46 ASP CA C 54.796 . 1 237 64 46 ASP CB C 43.223 . 1 238 64 46 ASP N N 115.103 . 1 239 65 47 PHE H H 7.945 . 1 240 65 47 PHE C C 175.602 . 1 241 65 47 PHE CA C 63.672 . 1 242 65 47 PHE CB C 40.380 . 1 243 65 47 PHE N N 121.940 . 1 244 66 48 THR H H 8.721 . 1 245 66 48 THR C C 177.194 . 1 246 66 48 THR CA C 66.876 . 1 247 66 48 THR CB C 68.311 . 1 248 66 48 THR N N 113.053 . 1 249 67 49 ALA H H 8.345 . 1 250 67 49 ALA C C 178.149 . 1 251 67 49 ALA CA C 54.794 . 1 252 67 49 ALA CB C 18.556 . 1 253 67 49 ALA N N 125.093 . 1 254 68 50 ALA H H 8.562 . 1 255 68 50 ALA C C 179.196 . 1 256 68 50 ALA CA C 55.908 . 1 257 68 50 ALA CB C 19.827 . 1 258 68 50 ALA N N 119.666 . 1 259 69 51 VAL H H 8.243 . 1 260 69 51 VAL C C 177.721 . 1 261 69 51 VAL CA C 66.766 . 1 262 69 51 VAL CB C 31.652 . 1 263 69 51 VAL N N 117.294 . 1 264 70 52 TYR H H 7.412 . 1 265 70 52 TYR C C 179.508 . 1 266 70 52 TYR CA C 61.692 . 1 267 70 52 TYR CB C 37.099 . 1 268 70 52 TYR N N 120.186 . 1 269 71 53 TRP H H 8.397 . 1 270 71 53 TRP C C 178.694 . 1 271 71 53 TRP CA C 60.004 . 1 272 71 53 TRP CB C 29.514 . 1 273 71 53 TRP N N 122.404 . 1 274 72 54 ILE H H 8.550 . 1 275 72 54 ILE C C 178.171 . 1 276 72 54 ILE CA C 65.099 . 1 277 72 54 ILE CB C 36.602 . 1 278 72 54 ILE N N 118.453 . 1 279 73 55 LYS H H 7.976 . 1 280 73 55 LYS C C 180.380 . 1 281 73 55 LYS CA C 59.105 . 1 282 73 55 LYS CB C 31.925 . 1 283 73 55 LYS N N 119.625 . 1 284 74 56 THR H H 8.215 . 1 285 74 56 THR C C 175.700 . 1 286 74 56 THR CA C 66.894 . 1 287 74 56 THR CB C 68.724 . 1 288 74 56 THR N N 118.423 . 1 289 75 57 TYR H H 8.115 . 1 290 75 57 TYR C C 173.925 . 1 291 75 57 TYR CA C 58.978 . 1 292 75 57 TYR CB C 38.034 . 1 293 75 57 TYR N N 117.558 . 1 294 76 58 GLN H H 7.699 . 1 295 76 58 GLN C C 174.625 . 1 296 76 58 GLN CA C 56.736 . 1 297 76 58 GLN CB C 26.027 . 1 298 76 58 GLN N N 116.921 . 1 299 77 59 LEU H H 8.155 . 1 300 77 59 LEU C C 174.823 . 1 301 77 59 LEU CA C 52.323 . 1 302 77 59 LEU CB C 42.919 . 1 303 77 59 LEU N N 117.173 . 1 304 78 60 PRO HA H 4.539 . 1 305 78 60 PRO HB2 H 2.136 . 2 306 78 60 PRO HB3 H 2.031 . 2 307 78 60 PRO HG2 H 1.889 . 2 308 78 60 PRO HG3 H 1.889 . 2 309 78 60 PRO HD2 H 3.678 . 2 310 78 60 PRO HD3 H 3.337 . 2 311 78 60 PRO CA C 60.832 . 1 312 78 60 PRO CB C 33.470 . 1 313 78 60 PRO CG C 23.958 . 1 314 78 60 PRO CD C 50.279 . 1 315 78 60 PRO N N 130.340 . 1 316 79 61 PRO HA H 4.690 . 1 317 79 61 PRO HB2 H 2.371 . 2 318 79 61 PRO HB3 H 1.989 . 2 319 79 61 PRO HG2 H 2.085 . 2 320 79 61 PRO HG3 H 2.085 . 2 321 79 61 PRO HD2 H 3.644 . 2 322 79 61 PRO HD3 H 3.496 . 2 323 79 61 PRO C C 175.929 . 1 324 79 61 PRO CA C 62.668 . 1 325 79 61 PRO CB C 31.804 . 1 326 79 61 PRO CG C 27.652 . 1 327 79 61 PRO CD C 50.033 . 1 328 79 61 PRO N N 133.003 . 1 329 80 62 ARG H H 8.536 . 1 330 80 62 ARG C C 174.339 . 1 331 80 62 ARG CA C 54.499 . 1 332 80 62 ARG CB C 29.466 . 1 333 80 62 ARG N N 120.718 . 1 334 81 63 PRO HA H 4.408 . 1 335 81 63 PRO HB2 H 2.294 . 2 336 81 63 PRO HB3 H 1.882 . 2 337 81 63 PRO HG2 H 2.033 . 2 338 81 63 PRO HG3 H 2.033 . 2 339 81 63 PRO HD2 H 3.786 . 2 340 81 63 PRO HD3 H 3.633 . 2 341 81 63 PRO C C 176.909 . 1 342 81 63 PRO CA C 62.879 . 1 343 81 63 PRO CB C 32.105 . 1 344 81 63 PRO CG C 27.445 . 1 345 81 63 PRO CD C 50.397 . 1 346 82 64 ARG H H 8.938 . 1 347 82 64 ARG C C 176.705 . 1 348 82 64 ARG CA C 56.843 . 1 349 82 64 ARG CB C 30.636 . 1 350 82 64 ARG N N 122.964 . 1 351 83 65 VAL H H 8.109 . 1 352 83 65 VAL C C 175.784 . 1 353 83 65 VAL CA C 62.114 . 1 354 83 65 VAL CB C 33.010 . 1 355 83 65 VAL N N 120.387 . 1 356 84 66 GLU H H 8.479 . 1 357 84 66 GLU C C 176.486 . 1 358 84 66 GLU CA C 56.500 . 1 359 84 66 GLU CB C 30.275 . 1 360 84 66 GLU N N 124.457 . 1 361 85 67 ILE H H 8.158 . 1 362 85 67 ILE C C 176.074 . 1 363 85 67 ILE CA C 61.377 . 1 364 85 67 ILE CB C 38.644 . 1 365 85 67 ILE N N 122.439 . 1 366 86 68 ALA H H 8.332 . 1 367 86 68 ALA C C 177.539 . 1 368 86 68 ALA CA C 52.724 . 1 369 86 68 ALA CB C 19.169 . 1 370 86 68 ALA N N 127.201 . 1 371 87 69 GLN H H 8.180 . 1 372 87 69 GLN C C 175.612 . 1 373 87 69 GLN CA C 55.793 . 1 374 87 69 GLN CB C 29.448 . 1 375 87 69 GLN N N 118.938 . 1 376 88 70 MET H H 8.162 . 1 377 88 70 MET C C 175.302 . 1 378 88 70 MET CA C 55.515 . 1 379 88 70 MET CB C 33.100 . 1 380 88 70 MET N N 121.321 . 1 381 89 71 PHE H H 8.161 . 1 382 89 71 PHE C C 173.543 . 1 383 89 71 PHE CA C 55.488 . 1 384 89 71 PHE CB C 39.162 . 1 385 89 71 PHE N N 121.243 . 1 386 90 72 PRO HA H 4.409 . 1 387 90 72 PRO C C 176.402 . 1 388 90 72 PRO CA C 63.131 . 1 389 90 72 PRO CB C 32.055 . 1 390 90 72 PRO CG C 26.439 . 1 391 90 72 PRO CD C 49.359 . 1 392 91 73 ALA H H 8.402 . 1 393 91 73 ALA C C 176.542 . 1 394 91 73 ALA CA C 52.294 . 1 395 91 73 ALA CB C 19.632 . 1 396 91 73 ALA N N 125.239 . 1 397 92 74 ASP H H 7.875 . 1 398 92 74 ASP C C 180.896 . 1 399 92 74 ASP CA C 55.877 . 1 400 92 74 ASP CB C 42.283 . 1 401 92 74 ASP N N 125.166 . 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $PrgK19-92 stop_ _Sample_conditions_label $sample_conditions_PrgK19-92 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PrgK, conformer b' _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 19 1 LYS H H 8.518 . 1 2 19 1 LYS C C 175.615 . 1 3 19 1 LYS CA C 55.785 . 1 4 19 1 LYS CB C 32.668 . 1 5 19 1 LYS N N 122.712 . 1 6 20 2 ASP H H 8.092 . 1 7 20 2 ASP C C 175.837 . 1 8 20 2 ASP CA C 54.040 . 1 9 20 2 ASP CB C 41.761 . 1 10 20 2 ASP N N 121.489 . 1 11 21 3 LYS H H 9.100 . 1 12 21 3 LYS C C 175.583 . 1 13 21 3 LYS CA C 54.454 . 1 14 21 3 LYS CB C 34.828 . 1 15 21 3 LYS N N 121.093 . 1 16 22 4 ASP H H 8.422 . 1 17 22 4 ASP C C 175.313 . 1 18 22 4 ASP CA C 55.447 . 1 19 22 4 ASP CB C 40.958 . 1 20 22 4 ASP N N 122.568 . 1 21 23 5 LEU H H 9.282 . 1 22 23 5 LEU C C 175.969 . 1 23 23 5 LEU CA C 56.194 . 1 24 23 5 LEU CB C 45.404 . 1 25 23 5 LEU N N 125.050 . 1 26 24 6 LEU H H 7.362 . 1 27 24 6 LEU C C 174.860 . 1 28 24 6 LEU CA C 53.599 . 1 29 24 6 LEU CB C 49.773 . 1 30 24 6 LEU N N 114.569 . 1 31 25 7 LYS H H 8.474 . 1 32 25 7 LYS C C 175.716 . 1 33 25 7 LYS CA C 55.252 . 1 34 25 7 LYS CB C 36.052 . 1 35 25 7 LYS N N 118.449 . 1 36 26 8 GLY H H 8.269 . 1 37 26 8 GLY C C 175.474 . 1 38 26 8 GLY CA C 46.487 . 1 39 26 8 GLY N N 108.228 . 1 40 27 9 LEU H H 8.877 . 1 41 27 9 LEU C C 178.036 . 1 42 27 9 LEU CA C 54.441 . 1 43 27 9 LEU CB C 43.578 . 1 44 27 9 LEU N N 119.854 . 1 45 28 10 ASP C C 176.488 . 1 46 28 10 ASP CA C 52.718 . 1 47 28 10 ASP CB C 41.279 . 1 48 29 11 GLN H H 8.718 . 1 49 29 11 GLN C C 177.087 . 1 50 29 11 GLN CA C 60.052 . 1 51 29 11 GLN CB C 28.950 . 1 52 29 11 GLN N N 118.262 . 1 53 30 12 GLU H H 8.137 . 1 54 30 12 GLU C C 180.020 . 1 55 30 12 GLU CA C 59.841 . 1 56 30 12 GLU CB C 29.082 . 1 57 30 12 GLU N N 118.339 . 1 58 31 13 GLN H H 8.764 . 1 59 31 13 GLN C C 178.599 . 1 60 31 13 GLN CA C 58.739 . 1 61 31 13 GLN CB C 29.994 . 1 62 31 13 GLN N N 120.146 . 1 63 32 14 ALA H H 8.435 . 1 64 32 14 ALA C C 178.396 . 1 65 32 14 ALA CA C 55.218 . 1 66 32 14 ALA CB C 17.454 . 1 67 32 14 ALA N N 120.044 . 1 68 33 15 ASN H H 8.095 . 1 69 33 15 ASN C C 178.614 . 1 70 33 15 ASN CA C 55.472 . 1 71 33 15 ASN CB C 37.182 . 1 72 33 15 ASN N N 115.621 . 1 73 34 16 GLU H H 7.978 . 1 74 34 16 GLU C C 178.400 . 1 75 34 16 GLU CA C 59.634 . 1 76 34 16 GLU CB C 29.423 . 1 77 34 16 GLU N N 122.578 . 1 78 35 17 VAL H H 8.067 . 1 79 35 17 VAL C C 177.722 . 1 80 35 17 VAL CA C 66.840 . 1 81 35 17 VAL CB C 31.081 . 1 82 35 17 VAL N N 119.464 . 1 83 36 18 ILE H H 8.051 . 1 84 36 18 ILE C C 178.412 . 1 85 36 18 ILE CA C 64.469 . 1 86 36 18 ILE CB C 36.638 . 1 87 36 18 ILE N N 118.630 . 1 88 37 19 ALA H H 7.687 . 1 89 37 19 ALA C C 180.642 . 1 90 37 19 ALA CA C 55.376 . 1 91 37 19 ALA CB C 17.953 . 1 92 37 19 ALA N N 122.060 . 1 93 38 20 VAL H H 8.103 . 1 94 38 20 VAL C C 178.367 . 1 95 38 20 VAL CA C 66.420 . 1 96 38 20 VAL CB C 31.668 . 1 97 38 20 VAL N N 120.466 . 1 98 39 21 LEU C C 180.064 . 1 99 39 21 LEU CA C 58.507 . 1 100 39 21 LEU CB C 39.443 . 1 101 40 22 GLN H H 8.589 . 1 102 40 22 GLN C C 180.292 . 1 103 40 22 GLN CA C 59.255 . 1 104 40 22 GLN CB C 28.281 . 1 105 40 22 GLN N N 121.160 . 1 106 41 23 MET H H 7.659 . 1 107 41 23 MET C C 176.244 . 1 108 41 23 MET CA C 57.865 . 1 109 41 23 MET CB C 32.018 . 1 110 41 23 MET N N 119.505 . 1 111 42 24 HIS H H 7.194 . 1 112 42 24 HIS C C 172.661 . 1 113 42 24 HIS CA C 54.888 . 1 114 42 24 HIS CB C 27.663 . 1 115 42 24 HIS N N 115.818 . 1 116 43 25 ASN H H 7.842 . 1 117 43 25 ASN C C 173.640 . 1 118 43 25 ASN CA C 54.698 . 1 119 43 25 ASN CB C 36.985 . 1 120 43 25 ASN N N 113.178 . 1 121 44 26 ILE H H 7.961 . 1 122 44 26 ILE C C 174.663 . 1 123 44 26 ILE CA C 60.439 . 1 124 44 26 ILE CB C 39.955 . 1 125 44 26 ILE N N 119.893 . 1 126 45 27 GLU C C 174.503 . 1 127 45 27 GLU CA C 56.153 . 1 128 45 27 GLU CB C 29.956 . 1 129 46 28 ALA H H 7.920 . 1 130 46 28 ALA C C 175.234 . 1 131 46 28 ALA CA C 50.415 . 1 132 46 28 ALA CB C 23.656 . 1 133 46 28 ALA N N 126.595 . 1 134 47 29 ASN H H 8.723 . 1 135 47 29 ASN C C 173.432 . 1 136 47 29 ASN CA C 51.856 . 1 137 47 29 ASN CB C 41.281 . 1 138 47 29 ASN N N 117.306 . 1 139 48 30 LYS H H 8.624 . 1 140 48 30 LYS C C 175.002 . 1 141 48 30 LYS CA C 54.406 . 1 142 48 30 LYS CB C 34.833 . 1 143 48 30 LYS N N 120.802 . 1 144 49 31 ILE H H 9.217 . 1 145 49 31 ILE C C 175.169 . 1 146 49 31 ILE CA C 59.705 . 1 147 49 31 ILE CB C 39.884 . 1 148 49 31 ILE N N 126.815 . 1 149 50 32 ASP H H 8.852 . 1 150 50 32 ASP C C 176.411 . 1 151 50 32 ASP CA C 53.692 . 1 152 50 32 ASP CB C 40.927 . 1 153 50 32 ASP N N 127.222 . 1 154 51 33 SER H H 8.053 . 1 155 51 33 SER C C 176.306 . 1 156 51 33 SER CA C 57.167 . 1 157 51 33 SER CB C 63.324 . 1 158 51 33 SER N N 123.592 . 1 159 52 34 GLY H H 8.653 . 1 160 52 34 GLY C C 177.045 . 1 161 52 34 GLY CA C 46.565 . 1 162 52 34 GLY N N 112.930 . 1 163 53 35 LYS C C 177.154 . 1 164 53 35 LYS CA C 58.421 . 1 165 53 35 LYS CB C 31.954 . 1 166 54 36 LEU H H 7.451 . 1 167 54 36 LEU C C 177.423 . 1 168 54 36 LEU CA C 54.841 . 1 169 54 36 LEU CB C 41.180 . 1 170 54 36 LEU N N 117.058 . 1 171 55 37 GLY H H 7.734 . 1 172 55 37 GLY C C 173.318 . 1 173 55 37 GLY CA C 44.565 . 1 174 55 37 GLY N N 107.547 . 1 175 56 38 TYR H H 9.787 . 1 176 56 38 TYR C C 176.531 . 1 177 56 38 TYR CA C 57.971 . 1 178 56 38 TYR CB C 40.879 . 1 179 56 38 TYR N N 119.332 . 1 180 57 39 SER H H 9.139 . 1 181 57 39 SER C C 172.933 . 1 182 57 39 SER CA C 55.891 . 1 183 57 39 SER CB C 65.590 . 1 184 57 39 SER N N 114.719 . 1 185 58 40 ILE H H 8.633 . 1 186 58 40 ILE C C 176.014 . 1 187 58 40 ILE CA C 57.166 . 1 188 58 40 ILE CB C 39.395 . 1 189 58 40 ILE N N 120.731 . 1 190 59 41 THR H H 8.957 . 1 191 59 41 THR C C 173.421 . 1 192 59 41 THR CA C 58.980 . 1 193 59 41 THR CB C 71.670 . 1 194 59 41 THR N N 118.503 . 1 195 60 42 VAL H H 8.581 . 1 196 60 42 VAL C C 174.119 . 1 197 60 42 VAL CA C 58.756 . 1 198 60 42 VAL CB C 36.443 . 1 199 60 42 VAL N N 111.795 . 1 200 61 43 ALA H H 9.409 . 1 201 61 43 ALA CA C 52.407 . 1 202 61 43 ALA CB C 19.799 . 1 203 61 43 ALA N N 125.255 . 1 204 62 44 GLU H H 9.005 . 1 205 62 44 GLU C C 175.522 . 1 206 62 44 GLU CA C 62.369 . 1 207 62 44 GLU CB C 27.472 . 1 208 62 44 GLU N N 122.152 . 1 209 63 45 PRO C C 177.359 . 1 210 63 45 PRO CA C 65.613 . 1 211 63 45 PRO CB C 31.158 . 1 212 63 45 PRO CG C 27.875 . 1 213 63 45 PRO CD C 50.294 . 1 214 64 46 ASP H H 7.827 . 1 215 64 46 ASP C C 175.918 . 1 216 64 46 ASP CA C 54.796 . 1 217 64 46 ASP CB C 43.223 . 1 218 64 46 ASP N N 115.103 . 1 219 65 47 PHE H H 7.945 . 1 220 65 47 PHE C C 175.602 . 1 221 65 47 PHE CA C 63.672 . 1 222 65 47 PHE CB C 40.380 . 1 223 65 47 PHE N N 121.940 . 1 224 66 48 THR H H 8.702 . 1 225 66 48 THR C C 177.094 . 1 226 66 48 THR CA C 66.918 . 1 227 66 48 THR CB C 68.334 . 1 228 66 48 THR N N 112.861 . 1 229 67 49 ALA H H 8.270 . 1 230 67 49 ALA C C 178.188 . 1 231 67 49 ALA CA C 54.795 . 1 232 67 49 ALA CB C 18.543 . 1 233 67 49 ALA N N 124.873 . 1 234 68 50 ALA H H 8.537 . 1 235 68 50 ALA C C 178.865 . 1 236 68 50 ALA CA C 55.625 . 1 237 68 50 ALA CB C 19.922 . 1 238 68 50 ALA N N 119.788 . 1 239 69 51 VAL H H 8.150 . 1 240 69 51 VAL C C 177.575 . 1 241 69 51 VAL CA C 66.513 . 1 242 69 51 VAL CB C 31.664 . 1 243 69 51 VAL N N 116.568 . 1 244 70 52 TYR H H 7.291 . 1 245 70 52 TYR C C 178.637 . 1 246 70 52 TYR CA C 61.654 . 1 247 70 52 TYR CB C 37.445 . 1 248 70 52 TYR N N 119.029 . 1 249 71 53 TRP H H 8.245 . 1 250 71 53 TRP C C 179.017 . 1 251 71 53 TRP CA C 59.335 . 1 252 71 53 TRP CB C 29.651 . 1 253 71 53 TRP N N 118.832 . 1 254 72 54 ILE H H 8.313 . 1 255 72 54 ILE C C 177.812 . 1 256 72 54 ILE CA C 62.364 . 1 257 72 54 ILE N N 116.280 . 1 258 73 55 LYS H H 7.923 . 1 259 73 55 LYS C C 178.488 . 1 260 73 55 LYS CA C 58.996 . 1 261 73 55 LYS CB C 32.213 . 1 262 73 55 LYS N N 120.554 . 1 263 74 56 THR H H 7.613 . 1 264 74 56 THR C C 174.848 . 1 265 74 56 THR CA C 63.724 . 1 266 74 56 THR CB C 69.350 . 1 267 74 56 THR N N 110.733 . 1 268 75 57 TYR H H 7.875 . 1 269 75 57 TYR C C 174.971 . 1 270 75 57 TYR CA C 59.058 . 1 271 75 57 TYR CB C 39.054 . 1 272 75 57 TYR N N 122.979 . 1 273 76 58 GLN H H 7.743 . 1 274 76 58 GLN C C 174.824 . 1 275 76 58 GLN CA C 55.456 . 1 276 76 58 GLN CB C 28.865 . 1 277 76 58 GLN N N 120.954 . 1 278 77 59 LEU H H 8.044 . 1 279 77 59 LEU C C 174.691 . 1 280 77 59 LEU CA C 53.254 . 1 281 77 59 LEU CB C 41.906 . 1 282 77 59 LEU N N 124.686 . 1 283 78 60 PRO HA H 4.676 . 1 284 78 60 PRO HB2 H 2.347 . 2 285 78 60 PRO HB3 H 1.872 . 2 286 78 60 PRO HG2 H 2.046 . 2 287 78 60 PRO HG3 H 2.046 . 2 288 78 60 PRO HD2 H 3.881 . 2 289 78 60 PRO HD3 H 3.595 . 2 290 78 60 PRO CA C 61.498 . 1 291 78 60 PRO CB C 30.912 . 1 292 78 60 PRO CG C 27.513 . 1 293 78 60 PRO CD C 50.803 . 1 294 78 60 PRO N N 137.753 . 1 295 79 61 PRO HA H 4.416 . 1 296 79 61 PRO HB2 H 2.262 . 2 297 79 61 PRO HB3 H 1.873 . 2 298 79 61 PRO HG2 H 2.009 . 2 299 79 61 PRO HG3 H 2.009 . 2 300 79 61 PRO HD2 H 3.790 . 2 301 79 61 PRO HD3 H 3.619 . 2 302 79 61 PRO C C 176.745 . 1 303 79 61 PRO CA C 62.842 . 1 304 79 61 PRO CB C 31.909 . 1 305 79 61 PRO CG C 27.312 . 1 306 79 61 PRO CD C 50.385 . 1 307 79 61 PRO N N 135.118 . 1 308 80 62 ARG H H 8.358 . 1 309 80 62 ARG C C 174.241 . 1 310 80 62 ARG CA C 53.763 . 1 311 80 62 ARG CB C 30.309 . 1 312 80 62 ARG N N 122.148 . 1 313 81 63 PRO HA H 4.411 . 1 314 81 63 PRO HB2 H 2.331 . 2 315 81 63 PRO HB3 H 1.868 . 2 316 81 63 PRO HG2 H 2.004 . 2 317 81 63 PRO HG3 H 2.004 . 2 318 81 63 PRO HD2 H 3.808 . 2 319 81 63 PRO HD3 H 3.625 . 2 320 81 63 PRO C C 176.687 . 1 321 81 63 PRO CA C 63.105 . 1 322 81 63 PRO CB C 32.089 . 1 323 81 63 PRO CG C 27.421 . 1 324 81 63 PRO CD C 50.682 . 1 325 81 63 PRO N N 137.113 . 1 326 82 64 ARG H H 8.447 . 1 327 82 64 ARG C C 176.304 . 1 328 82 64 ARG CA C 56.276 . 1 329 82 64 ARG CB C 30.757 . 1 330 82 64 ARG N N 121.603 . 1 331 83 65 VAL C C 175.861 . 1 332 83 65 VAL CA C 62.299 . 1 333 83 65 VAL CB C 32.861 . 1 334 84 66 GLU H H 8.513 . 1 335 84 66 GLU C C 176.418 . 1 336 84 66 GLU CA C 56.390 . 1 337 84 66 GLU CB C 30.320 . 1 338 84 66 GLU N N 124.811 . 1 339 85 67 ILE C C 175.910 . 1 340 85 67 ILE CA C 61.061 . 1 341 85 67 ILE CB C 38.749 . 1 342 86 68 ALA H H 8.350 . 1 343 86 68 ALA C C 177.359 . 1 344 86 68 ALA CA C 52.541 . 1 345 86 68 ALA CB C 19.277 . 1 346 86 68 ALA N N 127.925 . 1 347 87 69 GLN H H 8.281 . 1 348 87 69 GLN C C 175.535 . 1 349 87 69 GLN CA C 55.688 . 1 350 87 69 GLN CB C 29.697 . 1 351 87 69 GLN N N 119.648 . 1 352 88 70 MET H H 8.266 . 1 353 88 70 MET C C 174.465 . 1 354 88 70 MET CA C 55.483 . 1 355 88 70 MET CB C 33.127 . 1 356 88 70 MET N N 122.128 . 1 357 89 71 PHE H H 8.123 . 1 358 89 71 PHE CA C 55.419 . 1 359 89 71 PHE CB C 39.144 . 1 360 89 71 PHE N N 120.993 . 1 361 90 72 PRO C C 175.476 . 1 362 90 72 PRO CA C 62.835 . 1 363 90 72 PRO CB C 34.224 . 1 364 91 73 ALA H H 8.538 . 1 365 91 73 ALA C C 176.291 . 1 366 91 73 ALA CA C 52.381 . 1 367 91 73 ALA CB C 19.627 . 1 368 91 73 ALA N N 124.980 . 1 369 92 74 ASP H H 7.823 . 1 370 92 74 ASP C C 180.832 . 1 371 92 74 ASP CA C 55.725 . 1 372 92 74 ASP CB C 42.304 . 1 373 92 74 ASP N N 125.034 . 1 stop_ save_