data_27776 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ssNMR assignment of membrane embedded Rhomboid protease GlpG ; _BMRB_accession_number 27776 _BMRB_flat_file_name bmr27776.str _Entry_type original _Submission_date 2019-02-05 _Accession_date 2019-02-05 _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 Shi Chaowei . . 2 Chevelkov Veniamin . . 3 Bohg Claudia . . 4 Lange Sascha . . 5 Lange Adam . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 90 "13C chemical shifts" 279 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-28 original BMRB . stop_ _Original_release_date 2019-02-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Dynamics of the Rhomboid Protease GlpG in Liposomes Studied by Solid-State NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31603315 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shi Chaowei . . 2 Oster Carl . . 3 Bohg Claudia . . 4 Li Longmei . . 5 Lange Sascha . . 6 Chevelkov Veniamin . . 7 Lange Adam . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 141 _Journal_issue 43 _Journal_ISSN 1520-5126 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17314 _Page_last 17321 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GlpG _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GlpG $GlpG 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_GlpG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GlpG _Molecular_mass . _Mol_thiol_state unknown _Details ; The first 21 residues are the His-tag and thrombin cleavage sequences from the pET15b vector. Then the GlpG residue sequence is 87-[AALRE...RKRK]-276. ; ############################## # Polymer residue sequence # ############################## _Residue_count 211 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MAALRERAGPVTWVMMIACV VVFIAMQILGDQEVMLWLAW PFDPTLKFEFWRYFTHALMH FSLMHILFNLLWWWYLGGAV EKRLGSGKLIVITLISALLS GYVQQKFSGPWFGGLSGVVY ALMGYVWLRGERDPQSGIYL QRGLIIFALIWIVAGWFDLF GMSMANGAHIAGLAVGLAMA FVDSLNARKRK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 66 MET 2 67 GLY 3 68 SER 4 69 SER 5 70 HIS 6 71 HIS 7 72 HIS 8 73 HIS 9 74 HIS 10 75 HIS 11 76 SER 12 77 SER 13 78 GLY 14 79 LEU 15 80 VAL 16 81 PRO 17 82 ARG 18 83 GLY 19 84 SER 20 85 HIS 21 86 MET 22 87 ALA 23 88 ALA 24 89 LEU 25 90 ARG 26 91 GLU 27 92 ARG 28 93 ALA 29 94 GLY 30 95 PRO 31 96 VAL 32 97 THR 33 98 TRP 34 99 VAL 35 100 MET 36 101 MET 37 102 ILE 38 103 ALA 39 104 CYS 40 105 VAL 41 106 VAL 42 107 VAL 43 108 PHE 44 109 ILE 45 110 ALA 46 111 MET 47 112 GLN 48 113 ILE 49 114 LEU 50 115 GLY 51 116 ASP 52 117 GLN 53 118 GLU 54 119 VAL 55 120 MET 56 121 LEU 57 122 TRP 58 123 LEU 59 124 ALA 60 125 TRP 61 126 PRO 62 127 PHE 63 128 ASP 64 129 PRO 65 130 THR 66 131 LEU 67 132 LYS 68 133 PHE 69 134 GLU 70 135 PHE 71 136 TRP 72 137 ARG 73 138 TYR 74 139 PHE 75 140 THR 76 141 HIS 77 142 ALA 78 143 LEU 79 144 MET 80 145 HIS 81 146 PHE 82 147 SER 83 148 LEU 84 149 MET 85 150 HIS 86 151 ILE 87 152 LEU 88 153 PHE 89 154 ASN 90 155 LEU 91 156 LEU 92 157 TRP 93 158 TRP 94 159 TRP 95 160 TYR 96 161 LEU 97 162 GLY 98 163 GLY 99 164 ALA 100 165 VAL 101 166 GLU 102 167 LYS 103 168 ARG 104 169 LEU 105 170 GLY 106 171 SER 107 172 GLY 108 173 LYS 109 174 LEU 110 175 ILE 111 176 VAL 112 177 ILE 113 178 THR 114 179 LEU 115 180 ILE 116 181 SER 117 182 ALA 118 183 LEU 119 184 LEU 120 185 SER 121 186 GLY 122 187 TYR 123 188 VAL 124 189 GLN 125 190 GLN 126 191 LYS 127 192 PHE 128 193 SER 129 194 GLY 130 195 PRO 131 196 TRP 132 197 PHE 133 198 GLY 134 199 GLY 135 200 LEU 136 201 SER 137 202 GLY 138 203 VAL 139 204 VAL 140 205 TYR 141 206 ALA 142 207 LEU 143 208 MET 144 209 GLY 145 210 TYR 146 211 VAL 147 212 TRP 148 213 LEU 149 214 ARG 150 215 GLY 151 216 GLU 152 217 ARG 153 218 ASP 154 219 PRO 155 220 GLN 156 221 SER 157 222 GLY 158 223 ILE 159 224 TYR 160 225 LEU 161 226 GLN 162 227 ARG 163 228 GLY 164 229 LEU 165 230 ILE 166 231 ILE 167 232 PHE 168 233 ALA 169 234 LEU 170 235 ILE 171 236 TRP 172 237 ILE 173 238 VAL 174 239 ALA 175 240 GLY 176 241 TRP 177 242 PHE 178 243 ASP 179 244 LEU 180 245 PHE 181 246 GLY 182 247 MET 183 248 SER 184 249 MET 185 250 ALA 186 251 ASN 187 252 GLY 188 253 ALA 189 254 HIS 190 255 ILE 191 256 ALA 192 257 GLY 193 258 LEU 194 259 ALA 195 260 VAL 196 261 GLY 197 262 LEU 198 263 ALA 199 264 MET 200 265 ALA 201 266 PHE 202 267 VAL 203 268 ASP 204 269 SER 205 270 LEU 206 271 ASN 207 272 ALA 208 273 ARG 209 274 LYS 210 275 ARG 211 276 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GlpG 'E. coli' 562 Bacteria . Escherichia coli 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 $GlpG 'recombinant technology' . Escherichia coli . pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type membrane _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GlpG 35 '% w/w' 30 40 '[U-13C; U-15N; U-2H]' 'E.coli total lipid extract' 35 '% w/w' 30 40 'natural abundance' TRIS 20 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' H2O 30 '% w/w' 20 40 'natural abundance' beta-mercaptoethanol 1 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' 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance HD' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_(H)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)NH' _Sample_label $sample_1 save_ save_3D_(H)CaNH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CaNH' _Sample_label $sample_1 save_ save_3D_(H)CoNH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CoNH' _Sample_label $sample_1 save_ save_3D_(H)Ca(Co)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)Ca(Co)NH' _Sample_label $sample_1 save_ save_3D_(H)CaCo(N)H_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CaCo(N)H' _Sample_label $sample_1 save_ save_3D_(H)Cb(Ca)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)Cb(Ca)NH' _Sample_label $sample_1 save_ save_3D_(H)CbCa(N)H_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CbCa(N)H' _Sample_label $sample_1 save_ save_3D_(H)Co(Ca)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)Co(Ca)NH' _Sample_label $sample_1 save_ save_3D_(H)CoCa(N)H_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CoCa(N)H' _Sample_label $sample_1 save_ save_3D_H(N)(Co)(Ca)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(N)(Co)(Ca)NH' _Sample_label $sample_1 save_ save_3D_(H)N(Co)(Ca)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)N(Co)(Ca)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' 0.12 . M pH 8 . pH pressure 1 . atm temperature 283 . 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 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external 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 (H)NH' '3D (H)CaNH' '3D (H)CoNH' '3D (H)Ca(Co)NH' '3D (H)CaCo(N)H' '3D (H)Cb(Ca)NH' '3D (H)CbCa(N)H' '3D (H)Co(Ca)NH' '3D (H)CoCa(N)H' '3D H(N)(Co)(Ca)NH' '3D (H)N(Co)(Ca)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 GlpG _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 95 30 PRO C C 179.2 0.000 1 2 95 30 PRO CA C 65.54 0.000 1 3 96 31 VAL H H 10.85 0.014 1 4 96 31 VAL C C 178.6 0.004 1 5 96 31 VAL CA C 66.95 0.025 1 6 96 31 VAL CB C 30.31 0.000 1 7 96 31 VAL N N 122.7 0.101 1 8 106 41 VAL C C 177.6 0.000 1 9 107 42 VAL H H 8.403 0.009 1 10 107 42 VAL C C 178.4 0.006 1 11 107 42 VAL CA C 66.43 0.069 1 12 107 42 VAL CB C 30.89 0.000 1 13 107 42 VAL N N 118.8 0.009 1 14 108 43 PHE H H 9.032 0.025 1 15 108 43 PHE C C 178.9 0.032 1 16 108 43 PHE CA C 56.51 0.011 1 17 108 43 PHE CB C 39.31 0.008 1 18 108 43 PHE N N 119.7 0.066 1 19 112 47 GLN C C 178.0 0.050 1 20 112 47 GLN CA C 56.77 0.073 1 21 112 47 GLN CB C 29.66 0.000 1 22 113 48 ILE H H 7.995 0.025 1 23 113 48 ILE C C 177.8 0.031 1 24 113 48 ILE CA C 63.64 0.019 1 25 113 48 ILE CB C 38.60 0.000 1 26 113 48 ILE N N 118.2 0.049 1 27 114 49 LEU H H 9.136 0.022 1 28 114 49 LEU C C 178.9 0.020 1 29 114 49 LEU CA C 55.14 0.013 1 30 114 49 LEU CB C 42.08 0.071 1 31 114 49 LEU N N 116.6 0.115 1 32 115 50 GLY H H 7.354 0.004 1 33 115 50 GLY C C 173.3 0.028 1 34 115 50 GLY CA C 44.33 0.025 1 35 115 50 GLY N N 109.5 0.099 1 36 116 51 ASP H H 8.050 0.017 1 37 116 51 ASP C C 178.7 0.041 1 38 116 51 ASP CA C 57.51 0.017 1 39 116 51 ASP CB C 40.06 0.088 1 40 116 51 ASP N N 118.5 0.113 1 41 117 52 GLN H H 8.491 0.023 1 42 117 52 GLN C C 177.3 0.081 1 43 117 52 GLN CA C 59.60 0.053 1 44 117 52 GLN CB C 28.36 0.000 1 45 117 52 GLN N N 116.3 0.120 1 46 118 53 GLU H H 8.405 0.026 1 47 118 53 GLU C C 176.9 0.000 1 48 118 53 GLU CA C 59.10 0.001 1 49 118 53 GLU N N 118.6 0.047 1 50 119 54 VAL H H 6.502 0.019 1 51 119 54 VAL C C 178.8 0.004 1 52 119 54 VAL CA C 64.64 0.099 1 53 119 54 VAL CB C 31.27 0.019 1 54 119 54 VAL N N 113.3 0.061 1 55 120 55 MET H H 8.684 0.032 1 56 120 55 MET C C 178.1 0.020 1 57 120 55 MET CA C 59.74 0.036 1 58 120 55 MET CB C 33.63 0.047 1 59 120 55 MET N N 119.0 0.039 1 60 121 56 LEU H H 8.012 0.013 1 61 121 56 LEU C C 180.6 0.032 1 62 121 56 LEU CA C 58.14 0.006 1 63 121 56 LEU CB C 39.63 0.000 1 64 121 56 LEU N N 116.0 0.112 1 65 122 57 TRP H H 7.484 0.012 1 66 122 57 TRP C C 177.2 0.005 1 67 122 57 TRP CA C 58.20 0.027 1 68 122 57 TRP CB C 29.43 0.000 1 69 122 57 TRP N N 118.2 0.124 1 70 123 58 LEU C C 177.4 0.000 1 71 124 59 ALA H H 8.997 0.026 1 72 124 59 ALA C C 176.1 0.000 1 73 124 59 ALA CA C 52.73 0.045 1 74 124 59 ALA N N 119.3 0.072 1 75 125 60 TRP H H 8.301 0.031 1 76 125 60 TRP CA C 55.42 0.000 1 77 125 60 TRP CB C 29.31 0.000 1 78 125 60 TRP N N 119.5 0.075 1 79 126 61 PRO C C 177.9 0.000 1 80 126 61 PRO CA C 64.89 0.000 1 81 127 62 PHE H H 6.099 0.008 1 82 127 62 PHE C C 173.4 0.015 1 83 127 62 PHE CA C 54.27 0.046 1 84 127 62 PHE CB C 37.34 0.082 1 85 127 62 PHE N N 118.5 0.046 1 86 128 63 ASP H H 7.176 0.011 1 87 128 63 ASP C C 174.8 0.008 1 88 128 63 ASP CA C 51.53 0.004 1 89 128 63 ASP CB C 45.39 0.073 1 90 128 63 ASP N N 122.0 0.115 1 91 129 64 PRO C C 179.0 0.000 1 92 129 64 PRO CA C 64.81 0.000 1 93 130 65 THR H H 9.034 0.015 1 94 130 65 THR C C 176.6 0.027 1 95 130 65 THR CA C 64.18 0.025 1 96 130 65 THR CB C 69.29 0.041 1 97 130 65 THR N N 110.0 0.059 1 98 131 66 LEU H H 8.008 0.019 1 99 131 66 LEU C C 178.1 0.051 1 100 131 66 LEU CA C 53.83 0.067 1 101 131 66 LEU CB C 41.28 0.087 1 102 131 66 LEU CG C 24.85 0.007 1 103 131 66 LEU N N 120.1 0.072 1 104 132 67 LYS H H 7.147 0.023 1 105 132 67 LYS C C 176.6 0.018 1 106 132 67 LYS CA C 58.34 0.035 1 107 132 67 LYS CB C 31.59 0.001 1 108 132 67 LYS N N 116.2 0.060 1 109 133 68 PHE H H 8.737 0.030 1 110 133 68 PHE C C 175.7 0.042 1 111 133 68 PHE CA C 58.27 0.035 1 112 133 68 PHE CB C 36.97 0.022 1 113 133 68 PHE N N 114.8 0.130 1 114 134 69 GLU H H 7.489 0.013 1 115 134 69 GLU C C 176.8 0.025 1 116 134 69 GLU CA C 54.79 0.017 1 117 134 69 GLU CB C 23.57 0.000 1 118 134 69 GLU N N 121.1 0.030 1 119 135 70 PHE H H 7.651 0.023 1 120 135 70 PHE C C 175.1 0.030 1 121 135 70 PHE CA C 58.83 0.025 1 122 135 70 PHE CB C 38.85 0.000 1 123 135 70 PHE N N 117.4 0.067 1 124 136 71 TRP H H 6.828 0.015 1 125 136 71 TRP C C 177.0 0.011 1 126 136 71 TRP CA C 59.83 0.021 1 127 136 71 TRP CB C 26.21 0.050 1 128 136 71 TRP N N 118.5 0.070 1 129 137 72 ARG H H 7.271 0.019 1 130 137 72 ARG C C 175.6 0.046 1 131 137 72 ARG CA C 57.30 0.007 1 132 137 72 ARG CB C 29.75 0.000 1 133 137 72 ARG CD C 42.25 0.000 1 134 137 72 ARG N N 122.5 0.057 1 135 139 74 PHE C C 176.9 0.000 1 136 140 75 THR H H 9.400 0.029 1 137 140 75 THR C C 175.0 0.013 1 138 140 75 THR CA C 65.83 0.060 1 139 140 75 THR CB C 68.95 0.050 1 140 140 75 THR N N 107.6 0.025 1 141 141 76 HIS H H 7.183 0.015 1 142 141 76 HIS C C 177.6 0.024 1 143 141 76 HIS CA C 56.71 0.003 1 144 141 76 HIS CB C 29.84 0.000 1 145 141 76 HIS N N 121.1 0.053 1 146 142 77 ALA H H 6.878 0.015 1 147 142 77 ALA CA C 52.35 0.000 1 148 142 77 ALA N N 123.3 0.023 1 149 144 79 MET C C 171.8 0.036 1 150 144 79 MET CA C 56.03 0.038 1 151 145 80 HIS H H 6.459 0.010 1 152 145 80 HIS C C 175.5 0.009 1 153 145 80 HIS CA C 56.14 0.020 1 154 145 80 HIS CB C 33.20 0.000 1 155 145 80 HIS N N 112.2 0.075 1 156 146 81 PHE H H 10.59 0.036 1 157 146 81 PHE C C 175.5 0.019 1 158 146 81 PHE CA C 59.46 0.017 1 159 146 81 PHE CB C 39.76 0.011 1 160 146 81 PHE N N 118.3 0.051 1 161 147 82 SER H H 8.193 0.030 1 162 147 82 SER C C 174.2 0.028 1 163 147 82 SER CA C 56.99 0.045 1 164 147 82 SER CB C 65.53 0.041 1 165 147 82 SER N N 112.2 0.059 1 166 148 83 LEU H H 9.901 0.031 1 167 148 83 LEU C C 178.0 0.011 1 168 148 83 LEU CA C 57.10 0.031 1 169 148 83 LEU CB C 40.88 0.002 1 170 148 83 LEU N N 124.4 0.134 1 171 149 84 MET H H 8.901 0.030 1 172 149 84 MET C C 177.5 0.013 1 173 149 84 MET CA C 58.18 0.104 1 174 149 84 MET CB C 31.78 0.095 1 175 149 84 MET N N 116.1 0.110 1 176 150 85 HIS H H 7.955 0.040 1 177 150 85 HIS C C 177.7 0.003 1 178 150 85 HIS CA C 56.64 0.118 1 179 150 85 HIS CB C 26.47 0.057 1 180 150 85 HIS N N 117.3 0.088 1 181 162 97 GLY C C 175.7 0.000 1 182 163 98 GLY H H 6.841 0.001 1 183 163 98 GLY C C 176.4 0.043 1 184 163 98 GLY CA C 46.69 0.047 1 185 163 98 GLY N N 106.5 0.006 1 186 164 99 ALA H H 6.933 0.013 1 187 164 99 ALA C C 180.0 0.003 1 188 164 99 ALA CA C 54.80 0.036 1 189 164 99 ALA CB C 16.97 0.000 1 190 164 99 ALA N N 122.2 0.049 1 191 166 101 GLU H H 8.489 0.026 1 192 166 101 GLU C C 179.5 0.020 1 193 166 101 GLU CA C 58.73 0.051 1 194 166 101 GLU CB C 28.29 0.000 1 195 166 101 GLU CG C 35.38 0.000 1 196 166 101 GLU N N 117.1 0.051 1 197 167 102 LYS H H 8.492 0.018 1 198 167 102 LYS C C 178.4 0.016 1 199 167 102 LYS CA C 58.27 0.087 1 200 167 102 LYS CB C 31.29 0.056 1 201 167 102 LYS N N 117.2 0.037 1 202 168 103 ARG H H 7.887 0.028 1 203 168 103 ARG C C 177.6 0.013 1 204 168 103 ARG CA C 56.25 0.054 1 205 168 103 ARG CB C 30.09 0.135 1 206 168 103 ARG N N 113.4 0.080 1 207 169 104 LEU H H 8.984 0.016 1 208 169 104 LEU C C 177.9 0.015 1 209 169 104 LEU CA C 53.93 0.020 1 210 169 104 LEU CB C 41.74 0.039 1 211 169 104 LEU N N 116.3 0.071 1 212 170 105 GLY H H 7.728 0.014 1 213 170 105 GLY C C 174.0 0.027 1 214 170 105 GLY CA C 44.62 0.031 1 215 170 105 GLY N N 110.1 0.057 1 216 171 106 SER H H 8.875 0.019 1 217 171 106 SER C C 176.1 0.017 1 218 171 106 SER CA C 62.92 0.030 1 219 171 106 SER CB C 63.19 0.025 1 220 171 106 SER N N 116.1 0.031 1 221 172 107 GLY H H 9.268 0.022 1 222 172 107 GLY C C 175.0 0.044 1 223 172 107 GLY CA C 47.39 0.039 1 224 172 107 GLY N N 109.2 0.069 1 225 173 108 LYS H H 8.136 0.014 1 226 173 108 LYS C C 177.8 0.044 1 227 173 108 LYS CA C 56.55 0.063 1 228 173 108 LYS CB C 28.17 0.016 1 229 173 108 LYS CG C 22.05 0.066 1 230 173 108 LYS CD C 25.26 0.038 1 231 173 108 LYS CE C 40.30 0.000 1 232 173 108 LYS N N 121.5 0.049 1 233 174 109 LEU H H 7.134 0.032 1 234 174 109 LEU C C 180.1 0.035 1 235 174 109 LEU CA C 57.23 0.101 1 236 174 109 LEU CB C 40.48 0.034 1 237 174 109 LEU N N 116.0 0.132 1 238 175 110 ILE H H 8.800 0.015 1 239 175 110 ILE C C 176.8 0.000 1 240 175 110 ILE CA C 66.01 0.051 1 241 175 110 ILE CB C 36.74 0.000 1 242 175 110 ILE N N 121.7 0.040 1 243 188 123 VAL C C 177.0 0.000 1 244 188 123 VAL CA C 66.39 0.000 1 245 189 124 GLN H H 8.181 0.016 1 246 189 124 GLN C C 178.3 0.016 1 247 189 124 GLN CA C 57.99 0.026 1 248 189 124 GLN CB C 25.63 0.000 1 249 189 124 GLN N N 119.5 0.095 1 250 190 125 GLN H H 7.805 0.015 1 251 190 125 GLN C C 178.9 0.020 1 252 190 125 GLN CA C 56.32 0.025 1 253 190 125 GLN CB C 24.02 0.008 1 254 190 125 GLN N N 116.0 0.031 1 255 191 126 LYS H H 7.335 0.029 1 256 191 126 LYS C C 178.0 0.020 1 257 191 126 LYS CA C 57.11 0.088 1 258 191 126 LYS CB C 30.41 0.000 1 259 191 126 LYS N N 121.3 0.086 1 260 192 127 PHE H H 7.555 0.022 1 261 192 127 PHE C C 178.3 0.084 1 262 192 127 PHE CA C 59.97 0.021 1 263 192 127 PHE CB C 38.81 0.049 1 264 192 127 PHE N N 114.8 0.137 1 265 193 128 SER H H 8.526 0.024 1 266 193 128 SER C C 175.4 0.057 1 267 193 128 SER CA C 58.05 0.047 1 268 193 128 SER CB C 64.95 0.080 1 269 193 128 SER N N 111.2 0.067 1 270 194 129 GLY H H 8.334 0.015 1 271 194 129 GLY C C 173.3 0.030 1 272 194 129 GLY CA C 44.95 0.041 1 273 194 129 GLY N N 112.2 0.125 1 274 195 130 PRO C C 174.7 0.016 1 275 195 130 PRO CA C 64.66 0.028 1 276 195 130 PRO CB C 31.36 0.000 1 277 196 131 TRP H H 8.083 0.022 1 278 196 131 TRP C C 174.2 0.049 1 279 196 131 TRP CA C 54.52 0.063 1 280 196 131 TRP CB C 26.65 0.000 1 281 196 131 TRP N N 121.9 0.065 1 282 197 132 PHE H H 7.297 0.032 1 283 197 132 PHE C C 173.0 0.004 1 284 197 132 PHE CA C 55.76 0.077 1 285 197 132 PHE CB C 39.64 0.066 1 286 197 132 PHE N N 120.4 0.152 1 287 198 133 GLY H H 8.639 0.018 1 288 198 133 GLY C C 173.5 0.018 1 289 198 133 GLY CA C 46.94 0.017 1 290 198 133 GLY N N 104.8 0.043 1 291 199 134 GLY H H 8.380 0.011 1 292 199 134 GLY C C 177.9 0.000 1 293 199 134 GLY CA C 45.21 0.022 1 294 199 134 GLY N N 109.3 0.113 1 295 200 135 LEU H H 8.786 0.023 1 296 200 135 LEU C C 178.7 0.000 1 297 200 135 LEU CA C 54.74 0.005 1 298 200 135 LEU N N 119.4 0.018 1 299 201 136 SER H H 8.517 0.044 1 300 201 136 SER C C 176.7 0.068 1 301 201 136 SER CA C 63.94 0.070 1 302 201 136 SER CB C 60.70 0.076 1 303 201 136 SER N N 115.3 0.078 1 304 202 137 GLY H H 8.925 0.021 1 305 202 137 GLY C C 175.1 0.037 1 306 202 137 GLY CA C 47.68 0.030 1 307 202 137 GLY N N 112.8 0.033 1 308 203 138 VAL H H 8.107 0.012 1 309 203 138 VAL CA C 64.36 0.000 1 310 203 138 VAL CB C 31.41 0.000 1 311 203 138 VAL N N 123.0 0.048 1 312 212 147 TRP C C 178.5 0.000 1 313 213 148 LEU H H 8.417 0.007 1 314 213 148 LEU C C 179.0 0.031 1 315 213 148 LEU CA C 57.31 0.035 1 316 213 148 LEU N N 117.4 0.014 1 317 214 149 ARG H H 8.860 0.012 1 318 214 149 ARG C C 178.1 0.089 1 319 214 149 ARG CA C 58.15 0.049 1 320 214 149 ARG CB C 27.28 0.019 1 321 214 149 ARG CD C 41.99 0.030 1 322 214 149 ARG N N 119.4 0.046 1 323 215 150 GLY H H 7.732 0.029 1 324 215 150 GLY C C 176.2 0.013 1 325 215 150 GLY CA C 48.10 0.014 1 326 215 150 GLY N N 104.4 0.073 1 327 216 151 GLU H H 7.384 0.021 1 328 216 151 GLU C C 178.8 0.025 1 329 216 151 GLU CA C 57.42 0.024 1 330 216 151 GLU CB C 29.40 0.099 1 331 216 151 GLU N N 117.4 0.087 1 332 217 152 ARG H H 8.272 0.044 1 333 217 152 ARG C C 176.2 0.048 1 334 217 152 ARG CA C 56.46 0.153 1 335 217 152 ARG CB C 30.13 0.000 1 336 217 152 ARG N N 114.7 0.201 1 337 218 153 ASP H H 8.459 0.035 1 338 218 153 ASP C C 172.8 0.000 1 339 218 153 ASP CA C 51.44 0.036 1 340 218 153 ASP CB C 41.45 0.000 1 341 218 153 ASP N N 118.0 0.140 1 342 219 154 PRO C C 178.7 0.000 1 343 219 154 PRO CA C 64.53 0.024 1 344 220 155 GLN H H 8.177 0.034 1 345 220 155 GLN C C 176.3 0.023 1 346 220 155 GLN CA C 56.97 0.046 1 347 220 155 GLN CB C 26.88 0.070 1 348 220 155 GLN N N 116.0 0.153 1 349 221 156 SER H H 7.880 0.049 1 350 221 156 SER C C 176.2 0.029 1 351 221 156 SER CA C 60.56 0.117 1 352 221 156 SER CB C 63.48 0.034 1 353 221 156 SER N N 115.8 0.137 1 354 222 157 GLY H H 7.929 0.006 1 355 222 157 GLY C C 173.5 0.019 1 356 222 157 GLY CA C 45.43 0.062 1 357 222 157 GLY N N 107.3 0.093 1 358 223 158 ILE H H 7.933 0.018 1 359 223 158 ILE C C 173.7 0.050 1 360 223 158 ILE CA C 58.34 0.077 1 361 223 158 ILE N N 120.2 0.066 1 362 224 159 TYR H H 7.763 0.035 1 363 224 159 TYR C C 173.2 0.036 1 364 224 159 TYR CA C 56.57 0.047 1 365 224 159 TYR CB C 38.38 0.000 1 366 224 159 TYR N N 119.5 0.038 1 367 225 160 LEU H H 9.112 0.017 1 368 225 160 LEU C C 174.7 0.037 1 369 225 160 LEU CA C 53.11 0.060 1 370 225 160 LEU N N 125.2 0.098 1 371 228 163 GLY C C 174.9 0.000 1 372 228 163 GLY CA C 45.25 0.000 1 373 229 164 LEU H H 6.987 0.014 1 374 229 164 LEU C C 179.6 0.034 1 375 229 164 LEU CA C 55.64 0.068 1 376 229 164 LEU CB C 40.60 0.000 1 377 229 164 LEU N N 116.4 0.334 1 378 230 165 ILE H H 8.096 0.011 1 379 230 165 ILE C C 177.6 0.025 1 380 230 165 ILE CA C 65.83 0.050 1 381 230 165 ILE CB C 36.27 0.000 1 382 230 165 ILE N N 122.2 0.058 1 383 231 166 ILE H H 7.235 0.016 1 384 231 166 ILE C C 176.9 0.030 1 385 231 166 ILE CA C 65.20 0.074 1 386 231 166 ILE CB C 36.71 0.046 1 387 231 166 ILE N N 115.7 0.045 1 388 232 167 PHE H H 6.924 0.022 1 389 232 167 PHE C C 177.7 0.029 1 390 232 167 PHE CA C 62.01 0.094 1 391 232 167 PHE CB C 38.11 0.063 1 392 232 167 PHE N N 115.0 0.105 1 393 233 168 ALA H H 9.348 0.022 1 394 233 168 ALA CA C 55.55 0.036 1 395 233 168 ALA CB C 16.31 0.023 1 396 233 168 ALA N N 125.9 0.062 1 397 236 171 TRP C C 177.4 0.000 1 398 236 171 TRP CA C 57.81 0.000 1 399 236 171 TRP CB C 33.25 0.000 1 400 237 172 ILE H H 7.648 0.022 1 401 237 172 ILE CA C 63.85 0.010 1 402 237 172 ILE CB C 36.24 0.000 1 403 237 172 ILE N N 113.2 0.049 1 404 238 173 VAL C C 177.7 0.000 1 405 238 173 VAL CA C 66.67 0.000 1 406 239 174 ALA H H 8.840 0.018 1 407 239 174 ALA C C 180.5 0.024 1 408 239 174 ALA CA C 54.83 0.029 1 409 239 174 ALA CB C 18.14 0.000 1 410 239 174 ALA N N 118.1 0.064 1 411 240 175 GLY H H 8.137 0.049 1 412 240 175 GLY C C 177.4 0.011 1 413 240 175 GLY CA C 46.43 0.050 1 414 240 175 GLY N N 105.7 0.139 1 415 241 176 TRP H H 8.415 0.026 1 416 241 176 TRP C C 177.4 0.000 1 417 241 176 TRP CA C 58.92 0.129 1 418 241 176 TRP CB C 28.24 0.085 1 419 241 176 TRP N N 126.0 0.054 1 420 250 185 ALA H H 10.72 0.038 1 421 250 185 ALA C C 178.4 0.012 1 422 250 185 ALA CA C 50.70 0.110 1 423 250 185 ALA CB C 17.25 0.000 1 424 250 185 ALA N N 130.8 0.049 1 425 251 186 ASN H H 8.691 0.008 1 426 251 186 ASN C C 178.8 0.071 1 427 251 186 ASN CA C 55.56 0.052 1 428 251 186 ASN CB C 35.78 0.018 1 429 251 186 ASN N N 121.3 0.127 1 430 252 187 GLY H H 8.964 0.026 1 431 252 187 GLY C C 174.6 0.029 1 432 252 187 GLY CA C 46.98 0.021 1 433 252 187 GLY N N 104.1 0.205 1 434 253 188 ALA H H 7.082 0.022 1 435 253 188 ALA C C 179.9 0.014 1 436 253 188 ALA CA C 54.76 0.024 1 437 253 188 ALA CB C 18.32 0.000 1 438 253 188 ALA N N 122.7 0.087 1 439 254 189 HIS H H 7.202 0.033 1 440 254 189 HIS C C 177.2 0.049 1 441 254 189 HIS CA C 57.11 0.034 1 442 254 189 HIS CB C 27.14 0.036 1 443 254 189 HIS N N 118.3 0.177 1 444 255 190 ILE H H 8.474 0.020 1 445 255 190 ILE C C 177.1 0.046 1 446 255 190 ILE CA C 63.76 0.172 1 447 255 190 ILE CB C 35.81 0.000 1 448 255 190 ILE N N 118.6 0.075 1 449 256 191 ALA H H 8.092 0.017 1 450 256 191 ALA C C 178.9 0.023 1 451 256 191 ALA CA C 55.35 0.045 1 452 256 191 ALA CB C 17.35 0.000 1 453 256 191 ALA N N 121.4 0.080 1 454 257 192 GLY H H 7.988 0.030 1 455 257 192 GLY C C 174.9 0.044 1 456 257 192 GLY CA C 47.41 0.067 1 457 257 192 GLY N N 102.2 0.054 1 458 258 193 LEU H H 8.785 0.001 1 459 258 193 LEU N N 122.2 0.000 1 stop_ save_