data_26614 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR assignment of MxiH (serotype 5a) T3SS needles ; _BMRB_accession_number 26614 _BMRB_flat_file_name bmr26614.str _Entry_type original _Submission_date 2015-07-16 _Accession_date 2015-07-16 _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 Verasdonck Joeri . . 2 Shen Da-Kang . . 3 Treadgold Alexander . . 4 Arthur Christopher . . 5 Boeckmann Anja . . 6 Meier Beat H. . 7 Blocker Ariel J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 378 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-15 original BMRB . stop_ _Original_release_date 2016-07-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Reassessment of MxiH subunit orientation and fold within native Shigella T3SS needles using surface labelling and solid-state NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26439285 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Verasdonck Joeri . . 2 Shen Da-Kang . . 3 Treadgold Alexander . . 4 Arthur Christopher . . 5 Boeckmann Anja . . 6 Meier Beat H. . 7 Blocker Ariel J. . stop_ _Journal_abbreviation 'J. Struct. Biol.' _Journal_volume 192 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 441 _Page_last 448 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MxiH _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MxiH $MxiH 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_MxiH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MxiH _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; MSVTVPNDDWTLSSLSETFD DGTQTLQGELTLALDKLAKN PSNPQLLAEYQSKLSEYTLY RNAQSNTVKVIKDVDAAIIQ NFR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 VAL 4 4 THR 5 5 VAL 6 6 PRO 7 7 ASN 8 8 ASP 9 9 ASP 10 10 TRP 11 11 THR 12 12 LEU 13 13 SER 14 14 SER 15 15 LEU 16 16 SER 17 17 GLU 18 18 THR 19 19 PHE 20 20 ASP 21 21 ASP 22 22 GLY 23 23 THR 24 24 GLN 25 25 THR 26 26 LEU 27 27 GLN 28 28 GLY 29 29 GLU 30 30 LEU 31 31 THR 32 32 LEU 33 33 ALA 34 34 LEU 35 35 ASP 36 36 LYS 37 37 LEU 38 38 ALA 39 39 LYS 40 40 ASN 41 41 PRO 42 42 SER 43 43 ASN 44 44 PRO 45 45 GLN 46 46 LEU 47 47 LEU 48 48 ALA 49 49 GLU 50 50 TYR 51 51 GLN 52 52 SER 53 53 LYS 54 54 LEU 55 55 SER 56 56 GLU 57 57 TYR 58 58 THR 59 59 LEU 60 60 TYR 61 61 ARG 62 62 ASN 63 63 ALA 64 64 GLN 65 65 SER 66 66 ASN 67 67 THR 68 68 VAL 69 69 LYS 70 70 VAL 71 71 ILE 72 72 LYS 73 73 ASP 74 74 VAL 75 75 ASP 76 76 ALA 77 77 ALA 78 78 ILE 79 79 ILE 80 80 GLN 81 81 ASN 82 82 PHE 83 83 ARG 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 _Variant $MxiH enterobacteria 623 Bacteria . Shigella flexneri M90T 'serotype 5a' 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 $MxiH 'purified from the natural source' . Shigella flexnier . ... stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type microcrystalline _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MxiH 10 mg '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CcpnNMR_Analysis _Saveframe_category software _Name CcpnNMR_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_20ms_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 20ms DARR' _Sample_label $sample_1 save_ save_2D_NCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_1 save_ save_2D_200ms_DARR_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 200ms DARR' _Sample_label $sample_1 save_ save_3D_CCC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC' _Sample_label $sample_1 save_ save_3D_NCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACB' _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 pH 7.4 . pH 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 protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpnNMR_Analysis stop_ loop_ _Experiment_label '2D 20ms DARR' '2D NCA' '2D 200ms DARR' '3D CCC' '3D NCACB' 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 MxiH _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 2 2 SER C C 170.313 0.070 1 2 2 2 SER CA C 57.607 0.058 1 3 2 2 SER CB C 63.158 0.068 1 4 3 3 VAL C C 174.888 0.064 1 5 3 3 VAL CA C 61.452 0.081 1 6 3 3 VAL CB C 34.273 0.065 1 7 3 3 VAL CG1 C 18.555 0.058 2 8 3 3 VAL CG2 C 20.833 0.045 2 9 3 3 VAL N N 121.587 0.000 1 10 4 4 THR C C 174.360 0.051 1 11 4 4 THR CA C 61.965 0.054 1 12 4 4 THR CB C 68.277 0.062 1 13 4 4 THR CG2 C 22.436 0.089 1 14 4 4 THR N N 127.288 0.100 1 15 5 5 VAL C C 175.445 0.081 1 16 5 5 VAL CA C 68.650 0.063 1 17 5 5 VAL CB C 28.763 0.089 1 18 5 5 VAL CG1 C 23.326 0.051 2 19 5 5 VAL CG2 C 21.830 0.041 2 20 5 5 VAL N N 125.607 0.023 1 21 6 6 PRO C C 175.975 0.066 1 22 6 6 PRO CA C 65.313 0.063 1 23 6 6 PRO CB C 31.896 0.079 1 24 6 6 PRO CG C 27.278 0.081 1 25 6 6 PRO CD C 49.638 0.063 1 26 6 6 PRO N N 133.912 0.089 1 27 7 7 ASN C C 176.821 0.031 1 28 7 7 ASN CA C 52.356 0.094 1 29 7 7 ASN CB C 39.167 0.075 1 30 7 7 ASN CG C 175.278 0.061 1 31 7 7 ASN N N 118.562 0.050 1 32 8 8 ASP C C 176.796 0.044 1 33 8 8 ASP CA C 52.360 0.033 1 34 8 8 ASP CB C 40.938 0.070 1 35 8 8 ASP CG C 180.663 0.058 1 36 8 8 ASP N N 116.620 0.102 1 37 9 9 ASP C C 176.823 0.076 1 38 9 9 ASP CA C 54.116 0.059 1 39 9 9 ASP CB C 41.173 0.069 1 40 9 9 ASP CG C 180.823 0.075 1 41 9 9 ASP N N 112.871 0.088 1 42 10 10 TRP C C 175.548 0.114 1 43 10 10 TRP CA C 54.830 0.047 1 44 10 10 TRP CB C 30.329 0.159 1 45 10 10 TRP CG C 109.550 0.080 1 46 10 10 TRP CD1 C 128.807 0.054 1 47 10 10 TRP CD2 C 130.757 0.145 1 48 10 10 TRP CE2 C 138.972 0.082 1 49 10 10 TRP CZ2 C 112.975 0.027 1 50 10 10 TRP CZ3 C 120.423 0.000 1 51 10 10 TRP N N 119.817 0.000 1 52 11 11 THR C C 176.061 0.076 1 53 11 11 THR CA C 58.399 0.060 1 54 11 11 THR CB C 73.436 0.078 1 55 11 11 THR CG2 C 21.050 0.094 1 56 11 11 THR N N 110.142 0.007 1 57 12 12 LEU C C 179.281 0.060 1 58 12 12 LEU CA C 58.442 0.086 1 59 12 12 LEU CB C 42.048 0.087 1 60 12 12 LEU CG C 26.955 0.097 1 61 12 12 LEU CD1 C 26.529 0.090 1 62 12 12 LEU N N 120.441 0.005 1 63 13 13 SER C C 175.779 0.003 1 64 13 13 SER CA C 63.051 0.108 1 65 13 13 SER CB C 62.472 0.128 1 66 13 13 SER N N 114.501 0.089 1 67 14 14 SER C C 178.538 0.031 1 68 14 14 SER CA C 61.769 0.094 1 69 14 14 SER CB C 62.165 0.114 1 70 14 14 SER N N 123.815 0.076 1 71 15 15 LEU C C 178.036 0.068 1 72 15 15 LEU CA C 58.487 0.094 1 73 15 15 LEU CB C 41.433 0.100 1 74 15 15 LEU CG C 27.382 0.077 1 75 15 15 LEU CD1 C 27.189 0.035 2 76 15 15 LEU CD2 C 25.277 0.106 2 77 15 15 LEU N N 128.271 0.049 1 78 16 16 SER C C 180.515 0.111 1 79 16 16 SER CA C 62.631 0.077 1 80 16 16 SER CB C 62.926 0.079 1 81 17 17 GLU C C 177.778 0.056 1 82 17 17 GLU CA C 58.887 0.088 1 83 17 17 GLU CB C 29.869 0.106 1 84 17 17 GLU CG C 36.518 0.112 1 85 17 17 GLU CD C 184.037 0.117 1 86 17 17 GLU N N 119.404 0.006 1 87 18 18 THR C C 178.110 0.061 1 88 18 18 THR CA C 67.255 0.075 1 89 18 18 THR CB C 68.810 0.085 1 90 18 18 THR CG2 C 20.783 0.061 1 91 18 18 THR N N 116.008 0.011 1 92 19 19 PHE C C 177.025 0.075 1 93 19 19 PHE CA C 61.464 0.060 1 94 19 19 PHE CB C 38.425 0.074 1 95 19 19 PHE CG C 138.971 0.097 1 96 19 19 PHE CD1 C 132.667 0.032 1 97 19 19 PHE CD2 C 132.667 0.032 1 98 19 19 PHE CE1 C 130.327 0.165 1 99 19 19 PHE CE2 C 130.327 0.165 1 100 19 19 PHE N N 120.361 0.002 1 101 20 20 ASP C C 177.728 0.072 1 102 20 20 ASP CA C 57.570 0.082 1 103 20 20 ASP CB C 40.131 0.105 1 104 20 20 ASP CG C 178.507 0.070 1 105 20 20 ASP N N 120.728 0.044 1 106 21 21 ASP C C 180.147 0.126 1 107 21 21 ASP CA C 56.836 0.078 1 108 21 21 ASP CB C 40.532 0.098 1 109 21 21 ASP CG C 178.302 0.110 1 110 21 21 ASP N N 119.457 0.079 1 111 22 22 GLY C C 175.309 0.046 1 112 22 22 GLY CA C 46.984 0.057 1 113 22 22 GLY N N 107.717 0.071 1 114 23 23 THR C C 175.970 0.080 1 115 23 23 THR CA C 60.539 0.080 1 116 23 23 THR CB C 69.813 0.068 1 117 23 23 THR CG2 C 19.913 0.079 1 118 23 23 THR N N 105.308 0.073 1 119 24 24 GLN C C 179.715 0.086 1 120 24 24 GLN CA C 60.268 0.050 1 121 24 24 GLN CB C 28.576 0.080 1 122 24 24 GLN CG C 34.299 0.051 1 123 24 24 GLN CD C 180.295 0.058 1 124 24 24 GLN N N 123.551 0.028 1 125 25 25 THR C C 176.364 0.060 1 126 25 25 THR CA C 67.157 0.099 1 127 25 25 THR CB C 67.487 0.095 1 128 25 25 THR CG2 C 21.933 0.062 1 129 25 25 THR N N 118.751 0.062 1 130 26 26 LEU C C 178.508 0.071 1 131 26 26 LEU CA C 58.300 0.065 1 132 26 26 LEU CB C 41.165 0.038 1 133 26 26 LEU CG C 28.640 0.081 1 134 26 26 LEU CD1 C 24.774 0.056 2 135 26 26 LEU CD2 C 23.479 0.071 2 136 26 26 LEU N N 126.265 0.042 1 137 27 27 GLN C C 179.030 0.060 1 138 27 27 GLN CA C 61.457 0.058 1 139 27 27 GLN CB C 30.310 0.095 1 140 27 27 GLN CG C 37.454 0.062 1 141 27 27 GLN CD C 177.703 0.052 1 142 27 27 GLN N N 116.603 0.016 1 143 28 28 GLY C C 177.157 0.062 1 144 28 28 GLY CA C 46.944 0.088 1 145 28 28 GLY N N 110.260 0.084 1 146 29 29 GLU C C 180.723 0.082 1 147 29 29 GLU CA C 59.177 0.073 1 148 29 29 GLU CB C 29.325 0.068 1 149 29 29 GLU CG C 36.736 0.055 1 150 29 29 GLU CD C 183.046 0.049 1 151 29 29 GLU N N 123.907 0.102 1 152 30 30 LEU C C 177.108 0.051 1 153 30 30 LEU CA C 57.774 0.082 1 154 30 30 LEU CB C 41.886 0.063 1 155 30 30 LEU CG C 26.897 0.069 1 156 30 30 LEU CD1 C 26.276 0.074 1 157 30 30 LEU N N 122.711 0.011 1 158 31 31 THR C C 176.519 0.065 1 159 31 31 THR CA C 67.325 0.092 1 160 31 31 THR CB C 69.150 0.085 1 161 31 31 THR CG2 C 22.610 0.089 1 162 31 31 THR N N 117.855 0.093 1 163 32 32 LEU C C 179.126 0.032 1 164 32 32 LEU CA C 57.740 0.141 1 165 32 32 LEU CB C 41.886 0.057 1 166 32 32 LEU CG C 25.720 0.044 1 167 32 32 LEU CD1 C 23.305 0.047 1 168 32 32 LEU N N 118.046 0.000 1 169 33 33 ALA C C 178.951 0.072 1 170 33 33 ALA CA C 55.018 0.061 1 171 33 33 ALA CB C 17.872 0.058 1 172 33 33 ALA N N 121.948 0.000 1 173 34 34 LEU CA C 58.303 0.013 1 174 34 34 LEU CB C 42.135 0.000 1 175 34 34 LEU CG C 27.319 0.007 1 176 34 34 LEU CD1 C 25.351 0.138 1 177 35 35 ASP C C 178.200 0.041 1 178 35 35 ASP CA C 57.253 0.070 1 179 35 35 ASP CB C 42.104 0.110 1 180 35 35 ASP CG C 179.811 0.071 1 181 35 35 ASP N N 120.334 0.000 1 182 36 36 LYS C C 179.411 0.059 1 183 36 36 LYS CA C 59.575 0.056 1 184 36 36 LYS CB C 33.622 0.075 1 185 36 36 LYS CG C 26.134 0.070 1 186 36 36 LYS CD C 30.209 0.041 1 187 36 36 LYS CE C 41.915 0.052 1 188 36 36 LYS N N 115.201 0.013 1 189 37 37 LEU C C 178.127 0.077 1 190 37 37 LEU CA C 56.604 0.084 1 191 37 37 LEU CB C 42.466 0.066 1 192 37 37 LEU CG C 26.610 0.080 1 193 37 37 LEU CD1 C 25.405 0.063 2 194 37 37 LEU CD2 C 26.589 0.063 2 195 37 37 LEU N N 123.551 0.057 1 196 38 38 ALA C C 177.352 0.039 1 197 38 38 ALA CA C 54.024 0.072 1 198 38 38 ALA CB C 17.484 0.089 1 199 38 38 ALA N N 118.846 0.073 1 200 39 39 LYS C C 177.268 0.085 1 201 39 39 LYS CA C 55.916 0.071 1 202 39 39 LYS CB C 34.245 0.098 1 203 39 39 LYS CG C 25.800 0.075 1 204 39 39 LYS CD C 29.419 0.051 1 205 39 39 LYS N N 109.999 0.086 1 206 40 40 ASN C C 171.454 0.000 1 207 40 40 ASN CA C 50.350 0.189 1 208 40 40 ASN CB C 38.369 0.043 1 209 41 41 PRO C C 174.683 0.030 1 210 41 41 PRO CA C 62.773 0.068 1 211 41 41 PRO CB C 31.263 0.090 1 212 41 41 PRO CG C 27.294 0.068 1 213 42 42 SER C C 174.825 0.096 1 214 42 42 SER CA C 57.097 0.066 1 215 42 42 SER CB C 67.264 0.064 1 216 42 42 SER N N 106.994 0.087 1 217 43 43 ASN C C 172.772 0.063 1 218 43 43 ASN CA C 51.701 0.082 1 219 43 43 ASN CB C 39.416 0.075 1 220 43 43 ASN CG C 176.797 0.078 1 221 43 43 ASN N N 126.481 0.089 1 222 44 44 PRO C C 176.915 0.063 1 223 44 44 PRO CA C 65.422 0.066 1 224 44 44 PRO CB C 32.923 0.069 1 225 44 44 PRO CG C 27.472 0.083 1 226 44 44 PRO CD C 51.074 0.067 1 227 44 44 PRO N N 139.205 0.103 1 228 45 45 GLN CA C 58.216 0.077 1 229 45 45 GLN CB C 26.968 0.058 1 230 45 45 GLN CG C 32.140 0.000 1 231 45 45 GLN N N 116.218 0.037 1 232 46 46 LEU C C 178.326 0.015 1 233 46 46 LEU CA C 58.008 0.057 1 234 46 46 LEU CB C 41.965 0.072 1 235 46 46 LEU CG C 27.749 0.038 1 236 46 46 LEU CD1 C 25.371 0.096 1 237 46 46 LEU N N 121.483 0.080 1 238 47 47 LEU CA C 58.326 0.077 1 239 47 47 LEU CB C 42.010 0.113 1 240 47 47 LEU CG C 26.246 0.090 1 241 47 47 LEU CD1 C 24.726 0.075 2 242 47 47 LEU CD2 C 23.537 0.070 2 243 47 47 LEU N N 117.940 0.072 1 244 48 48 ALA C C 182.058 0.057 1 245 48 48 ALA CA C 55.273 0.061 1 246 48 48 ALA CB C 18.584 0.070 1 247 48 48 ALA N N 122.962 0.047 1 248 49 49 GLU C C 179.104 0.042 1 249 49 49 GLU CA C 59.121 0.087 1 250 49 49 GLU CB C 29.197 0.079 1 251 49 49 GLU CG C 36.647 0.080 1 252 49 49 GLU N N 122.286 0.047 1 253 50 50 TYR C C 176.413 0.100 1 254 50 50 TYR CA C 62.590 0.052 1 255 50 50 TYR CB C 38.476 0.100 1 256 50 50 TYR N N 119.815 0.000 1 257 51 51 GLN C C 180.755 0.078 1 258 51 51 GLN CA C 60.186 0.066 1 259 51 51 GLN CB C 27.249 0.086 1 260 51 51 GLN CG C 32.937 0.056 1 261 51 51 GLN CD C 179.214 0.071 1 262 51 51 GLN N N 117.042 0.034 1 263 52 52 SER C C 175.634 0.076 1 264 52 52 SER CA C 63.423 0.081 1 265 52 52 SER CB C 62.056 0.077 1 266 52 52 SER N N 116.192 0.119 1 267 53 53 LYS C C 178.855 0.080 1 268 53 53 LYS CA C 58.320 0.071 1 269 53 53 LYS CB C 32.108 0.063 1 270 53 53 LYS CG C 24.850 0.063 1 271 53 53 LYS CD C 27.420 0.077 1 272 53 53 LYS CE C 42.815 0.071 1 273 53 53 LYS N N 122.319 0.000 1 274 54 54 LEU C C 179.477 0.047 1 275 54 54 LEU CA C 57.797 0.071 1 276 54 54 LEU CB C 40.867 0.086 1 277 54 54 LEU CG C 26.349 0.071 1 278 54 54 LEU CD1 C 21.471 0.042 2 279 54 54 LEU CD2 C 25.212 0.074 2 280 54 54 LEU N N 120.693 0.138 1 281 55 55 SER C C 176.012 0.058 1 282 55 55 SER CA C 63.197 0.104 1 283 55 55 SER CB C 63.606 0.087 1 284 55 55 SER N N 113.119 0.109 1 285 56 56 GLU C C 177.504 0.062 1 286 56 56 GLU CA C 61.462 0.053 1 287 56 56 GLU CB C 31.311 0.094 1 288 56 56 GLU CG C 39.261 0.107 1 289 56 56 GLU CD C 182.349 0.116 1 290 56 56 GLU N N 121.988 0.000 1 291 57 57 TYR C C 176.953 0.068 1 292 57 57 TYR CA C 62.681 0.067 1 293 57 57 TYR CB C 39.262 0.098 1 294 57 57 TYR CG C 130.546 0.072 1 295 57 57 TYR CD1 C 132.323 0.174 1 296 57 57 TYR CD2 C 132.323 0.174 1 297 57 57 TYR CE1 C 118.174 0.059 1 298 57 57 TYR CE2 C 118.174 0.059 1 299 57 57 TYR N N 119.179 0.167 1 300 58 58 THR C C 176.335 0.041 1 301 58 58 THR CA C 66.094 0.065 1 302 58 58 THR CB C 68.618 0.076 1 303 58 58 THR CG2 C 21.890 0.086 1 304 58 58 THR N N 111.180 0.175 1 305 59 59 LEU C C 178.414 0.069 1 306 59 59 LEU CA C 57.748 0.080 1 307 59 59 LEU CB C 40.219 0.061 1 308 59 59 LEU CG C 26.206 0.083 1 309 59 59 LEU CD1 C 22.129 0.052 2 310 59 59 LEU CD2 C 27.970 0.061 2 311 59 59 LEU N N 123.893 0.059 1 312 60 60 TYR C C 176.925 0.083 1 313 60 60 TYR CA C 59.005 0.076 1 314 60 60 TYR CB C 36.235 0.117 1 315 60 60 TYR CG C 129.493 0.062 1 316 60 60 TYR CD1 C 134.283 0.038 1 317 60 60 TYR CD2 C 134.283 0.038 1 318 60 60 TYR CE1 C 118.161 0.037 1 319 60 60 TYR CE2 C 118.161 0.037 1 320 60 60 TYR CZ C 157.732 0.111 1 321 60 60 TYR N N 124.113 0.049 1 322 61 61 ARG C C 180.495 0.083 1 323 61 61 ARG CA C 56.610 0.082 1 324 61 61 ARG CB C 30.941 0.062 1 325 61 61 ARG CG C 25.387 0.089 1 326 61 61 ARG CD C 42.273 0.126 1 327 61 61 ARG CZ C 159.574 0.037 1 328 61 61 ARG N N 117.516 0.000 1 329 62 62 ASN C C 176.067 0.054 1 330 62 62 ASN CA C 56.961 0.075 1 331 62 62 ASN CB C 39.921 0.045 1 332 62 62 ASN CG C 175.131 0.045 1 333 62 62 ASN N N 119.308 0.054 1 334 63 63 ALA C C 180.066 0.074 1 335 63 63 ALA CA C 56.049 0.063 1 336 63 63 ALA CB C 17.489 0.092 1 337 63 63 ALA N N 123.977 0.014 1 338 64 64 GLN C C 175.703 0.092 1 339 64 64 GLN CA C 57.966 0.066 1 340 64 64 GLN CB C 31.295 0.080 1 341 64 64 GLN CG C 32.907 0.095 1 342 64 64 GLN CD C 178.287 0.045 1 343 64 64 GLN N N 121.932 0.116 1 344 65 65 SER C C 179.377 0.053 1 345 65 65 SER CA C 60.582 0.071 1 346 65 65 SER CB C 63.501 0.064 1 347 65 65 SER N N 109.931 0.048 1 348 66 66 ASN C C 177.052 0.067 1 349 66 66 ASN CA C 55.846 0.059 1 350 66 66 ASN CB C 37.205 0.068 1 351 66 66 ASN CG C 174.021 0.055 1 352 66 66 ASN N N 117.357 0.049 1 353 66 66 ASN ND2 N 109.912 0.000 1 354 67 67 THR C C 174.628 0.059 1 355 67 67 THR CA C 68.983 0.074 1 356 67 67 THR CB C 68.718 0.064 1 357 67 67 THR CG2 C 20.925 0.093 1 358 67 67 THR N N 116.689 0.010 1 359 68 68 VAL C C 176.519 0.076 1 360 68 68 VAL CA C 67.266 0.068 1 361 68 68 VAL CB C 32.130 0.070 1 362 68 68 VAL CG1 C 22.541 0.090 2 363 68 68 VAL CG2 C 20.811 0.045 2 364 68 68 VAL N N 120.713 0.045 1 365 69 69 LYS C C 177.100 0.063 1 366 69 69 LYS CA C 58.403 0.073 1 367 69 69 LYS CB C 32.549 0.089 1 368 69 69 LYS CG C 25.420 0.061 1 369 69 69 LYS CD C 28.024 0.058 1 370 69 69 LYS CE C 42.435 0.075 1 371 69 69 LYS N N 118.891 0.082 1 372 70 70 VAL C C 179.719 0.066 1 373 70 70 VAL CA C 66.898 0.099 1 374 70 70 VAL CB C 31.873 0.069 1 375 70 70 VAL CG1 C 24.106 0.063 2 376 70 70 VAL CG2 C 22.162 0.056 2 377 70 70 VAL N N 118.717 0.069 1 378 71 71 ILE C C 177.621 0.087 1 379 71 71 ILE CA C 61.522 0.069 1 380 71 71 ILE CB C 34.296 0.072 1 381 71 71 ILE CG1 C 26.848 0.077 1 382 71 71 ILE CG2 C 17.637 0.048 1 383 71 71 ILE CD1 C 7.678 0.101 1 384 71 71 ILE N N 117.954 0.041 1 385 72 72 LYS C C 178.419 0.078 1 386 72 72 LYS CA C 61.324 0.059 1 387 72 72 LYS CB C 30.666 0.089 1 388 72 72 LYS CG C 24.878 0.067 1 389 72 72 LYS CD C 29.381 0.052 1 390 72 72 LYS CE C 42.038 0.062 1 391 72 72 LYS N N 123.670 0.070 1 392 73 73 ASP C C 180.725 0.076 1 393 73 73 ASP CA C 57.458 0.065 1 394 73 73 ASP CB C 39.344 0.095 1 395 73 73 ASP CG C 179.254 0.044 1 396 73 73 ASP N N 118.848 0.123 1 397 74 74 VAL C C 176.782 0.079 1 398 74 74 VAL CA C 66.317 0.069 1 399 74 74 VAL CB C 31.817 0.061 1 400 74 74 VAL CG1 C 25.069 0.067 2 401 74 74 VAL CG2 C 21.484 0.050 2 402 74 74 VAL N N 124.714 0.124 1 403 75 75 ASP C C 177.221 0.059 1 404 75 75 ASP CA C 55.198 0.076 1 405 75 75 ASP CB C 37.997 0.071 1 406 75 75 ASP CG C 172.181 0.069 1 407 75 75 ASP N N 119.568 0.083 1 408 76 76 ALA C C 179.996 0.058 1 409 76 76 ALA CA C 54.729 0.060 1 410 76 76 ALA CB C 18.109 0.057 1 411 76 76 ALA N N 121.284 0.025 1 412 77 77 ALA C C 180.012 0.040 1 413 77 77 ALA CA C 54.714 0.054 1 414 77 77 ALA CB C 18.065 0.047 1 415 77 77 ALA N N 121.296 0.000 1 416 78 78 ILE C C 178.330 0.055 1 417 78 78 ILE CA C 64.993 0.043 1 418 78 78 ILE CB C 38.216 0.073 1 419 78 78 ILE CG1 C 28.128 0.053 1 420 78 78 ILE CG2 C 18.483 0.063 1 421 78 78 ILE CD1 C 15.264 0.051 1 422 78 78 ILE N N 119.973 0.071 1 423 79 79 ILE C C 180.003 0.081 1 424 79 79 ILE CA C 63.441 0.058 1 425 79 79 ILE CB C 38.014 0.054 1 426 79 79 ILE CG1 C 31.570 0.075 1 427 79 79 ILE CG2 C 17.148 0.052 1 428 79 79 ILE CD1 C 15.108 0.042 1 429 79 79 ILE N N 116.819 0.149 1 430 80 80 GLN C C 177.091 0.072 1 431 80 80 GLN CA C 57.928 0.063 1 432 80 80 GLN CB C 28.186 0.082 1 433 80 80 GLN CG C 33.523 0.099 1 434 80 80 GLN CD C 180.684 0.057 1 435 80 80 GLN N N 119.839 0.159 1 436 81 81 ASN C C 175.977 0.046 1 437 81 81 ASN CA C 52.602 0.078 1 438 81 81 ASN CB C 37.738 0.056 1 439 81 81 ASN CG C 175.376 0.072 1 440 81 81 ASN N N 115.312 0.031 1 441 82 82 PHE C C 175.213 0.076 1 442 82 82 PHE CA C 56.579 0.077 1 443 82 82 PHE CB C 38.158 0.082 1 444 82 82 PHE CG C 140.281 0.095 1 445 82 82 PHE CD1 C 129.442 0.138 1 446 82 82 PHE CD2 C 129.442 0.138 1 447 82 82 PHE CE1 C 129.849 0.000 1 448 82 82 PHE CE2 C 129.849 0.000 1 449 82 82 PHE N N 118.299 0.024 1 450 83 83 ARG C C 181.446 0.061 1 451 83 83 ARG CA C 57.128 0.050 1 452 83 83 ARG CB C 31.789 0.058 1 453 83 83 ARG CG C 27.509 0.077 1 454 83 83 ARG CD C 43.529 0.078 1 455 83 83 ARG CZ C 159.562 0.036 1 456 83 83 ARG N N 117.266 0.032 1 stop_ save_