data_25961 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Q388A3 PDZ domain ; _BMRB_accession_number 25961 _BMRB_flat_file_name bmr25961.str _Entry_type original _Submission_date 2016-01-24 _Accession_date 2016-01-24 _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 Mei Song . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 442 "13C chemical shifts" 276 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-13 update BMRB 'update entry citation' 2016-02-22 original author 'original release' stop_ _Original_release_date 2016-02-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of Q388A3 PDZ domain from Trypanosoma brucei ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26917351 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mei Song . . 2 Dong Yuanqiu . . 3 Zhang Jiahai . . 4 Zhang Xuecheng . . 5 Tu Xiaoming . . stop_ _Journal_abbreviation 'J. Struct. Biol.' _Journal_volume 194 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 214 _Page_last 217 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Q388A3 PDZ domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10985.538 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; PLTRPYLGFRVAVGRDSSGC TTLSIQEVTQTYTGSNGGAD LMGPAFAAGLRVGDQLVRFA GYTVTELAAFNTVVARHVRP SASIPVVFSRDGVVMSATIV VGELE ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 LEU 3 THR 4 ARG 5 PRO 6 TYR 7 LEU 8 GLY 9 PHE 10 ARG 11 VAL 12 ALA 13 VAL 14 GLY 15 ARG 16 ASP 17 SER 18 SER 19 GLY 20 CYS 21 THR 22 THR 23 LEU 24 SER 25 ILE 26 GLN 27 GLU 28 VAL 29 THR 30 GLN 31 THR 32 TYR 33 THR 34 GLY 35 SER 36 ASN 37 GLY 38 GLY 39 ALA 40 ASP 41 LEU 42 MET 43 GLY 44 PRO 45 ALA 46 PHE 47 ALA 48 ALA 49 GLY 50 LEU 51 ARG 52 VAL 53 GLY 54 ASP 55 GLN 56 LEU 57 VAL 58 ARG 59 PHE 60 ALA 61 GLY 62 TYR 63 THR 64 VAL 65 THR 66 GLU 67 LEU 68 ALA 69 ALA 70 PHE 71 ASN 72 THR 73 VAL 74 VAL 75 ALA 76 ARG 77 HIS 78 VAL 79 ARG 80 PRO 81 SER 82 ALA 83 SER 84 ILE 85 PRO 86 VAL 87 VAL 88 PHE 89 SER 90 ARG 91 ASP 92 GLY 93 VAL 94 VAL 95 MET 96 SER 97 ALA 98 THR 99 ILE 100 VAL 101 VAL 102 GLY 103 GLU 104 LEU 105 GLU 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 $entity kinetoplastids 5691 Eukaryota . Trypanosoma brucei 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 $entity 'recombinant technology' . Escherichia coli . p28b(+) 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 _Isotopic_labeling 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 293 . 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 internal direct . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal direct . . . . 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' 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 entity _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 1 1 PRO HA H 4.382 . . 2 1 1 PRO HB2 H 1.870 . . 3 1 1 PRO HB3 H 2.202 . . 4 1 1 PRO HG2 H 1.917 . . 5 1 1 PRO HG3 H 1.917 . . 6 1 1 PRO HD2 H 3.648 . . 7 1 1 PRO HD3 H 3.648 . . 8 1 1 PRO CA C 62.063 . . 9 1 1 PRO CB C 31.007 . . 10 1 1 PRO CG C 26.243 . . 11 1 1 PRO CD C 49.547 . . 12 2 2 LEU H H 8.535 . . 13 2 2 LEU HA H 4.392 . . 14 2 2 LEU HB2 H 1.593 . . 15 2 2 LEU HB3 H 1.593 . . 16 2 2 LEU HD1 H 0.819 . . 17 2 2 LEU HD2 H 0.819 . . 18 2 2 LEU CA C 54.332 . . 19 2 2 LEU CB C 41.317 . . 20 2 2 LEU CG C 25.798 . . 21 2 2 LEU CD1 C 23.437 . . 22 2 2 LEU CD2 C 22.435 . . 23 2 2 LEU N N 122.611 . . 24 3 3 THR H H 7.903 . . 25 3 3 THR HA H 4.777 . . 26 3 3 THR HB H 4.100 . . 27 3 3 THR HG2 H 1.064 . . 28 3 3 THR CA C 59.259 . . 29 3 3 THR CB C 70.185 . . 30 3 3 THR CG2 C 20.996 . . 31 3 3 THR N N 112.475 . . 32 4 4 ARG H H 8.809 . . 33 4 4 ARG N N 120.183 . . 34 5 5 PRO HA H 4.372 . . 35 5 5 PRO HB2 H 2.000 . . 36 5 5 PRO HB3 H 2.000 . . 37 5 5 PRO CA C 65.017 . . 38 5 5 PRO CB C 31.588 . . 39 5 5 PRO CG C 26.192 . . 40 5 5 PRO CD C 49.730 . . 41 6 6 TYR H H 7.530 . . 42 6 6 TYR HA H 4.634 . . 43 6 6 TYR HB2 H 2.558 . . 44 6 6 TYR HB3 H 2.114 . . 45 6 6 TYR CA C 56.076 . . 46 6 6 TYR CB C 41.054 . . 47 6 6 TYR N N 120.727 . . 48 7 7 LEU H H 8.500 . . 49 7 7 LEU CB C 42.407 . . 50 7 7 LEU N N 126.575 . . 51 8 8 GLY HA2 H 3.685 . . 52 8 8 GLY HA3 H 3.336 . . 53 8 8 GLY CA C 45.707 . . 54 9 9 PHE H H 7.102 . . 55 9 9 PHE HA H 5.358 . . 56 9 9 PHE HB2 H 3.256 . . 57 9 9 PHE HB3 H 2.878 . . 58 9 9 PHE CA C 55.262 . . 59 9 9 PHE CB C 39.454 . . 60 9 9 PHE N N 114.612 . . 61 10 10 ARG H H 8.206 . . 62 10 10 ARG HA H 4.671 . . 63 10 10 ARG HB2 H 1.833 . . 64 10 10 ARG HB3 H 1.517 . . 65 10 10 ARG HD2 H 3.117 . . 66 10 10 ARG HD3 H 3.117 . . 67 10 10 ARG CA C 53.399 . . 68 10 10 ARG CB C 33.815 . . 69 10 10 ARG CG C 26.318 . . 70 10 10 ARG CD C 42.261 . . 71 10 10 ARG N N 117.800 . . 72 11 11 VAL H H 8.601 . . 73 11 11 VAL HA H 5.167 . . 74 11 11 VAL HB H 1.620 . . 75 11 11 VAL HG1 H 0.323 . . 76 11 11 VAL HG2 H 0.323 . . 77 11 11 VAL CA C 58.190 . . 78 11 11 VAL CB C 33.875 . . 79 11 11 VAL CG1 C 21.061 . . 80 11 11 VAL CG2 C 17.887 . . 81 11 11 VAL N N 117.216 . . 82 12 12 ALA H H 8.861 . . 83 12 12 ALA HA H 4.580 . . 84 12 12 ALA HB H 1.250 . . 85 12 12 ALA CA C 49.543 . . 86 12 12 ALA CB C 21.782 . . 87 12 12 ALA N N 123.025 . . 88 13 13 VAL H H 8.585 . . 89 13 13 VAL HA H 4.551 . . 90 13 13 VAL HB H 1.955 . . 91 13 13 VAL HG1 H 1.012 . . 92 13 13 VAL HG2 H 1.012 . . 93 13 13 VAL CA C 61.283 . . 94 13 13 VAL CB C 31.694 . . 95 13 13 VAL CG1 C 20.938 . . 96 13 13 VAL N N 121.395 . . 97 14 14 GLY H H 8.789 . . 98 14 14 GLY HA2 H 4.450 . . 99 14 14 GLY HA3 H 3.616 . . 100 14 14 GLY CA C 43.384 . . 101 14 14 GLY N N 117.546 . . 102 15 15 ARG H H 8.299 . . 103 15 15 ARG HA H 5.110 . . 104 15 15 ARG HB2 H 1.577 . . 105 15 15 ARG HB3 H 1.577 . . 106 15 15 ARG HD2 H 3.058 . . 107 15 15 ARG HD3 H 3.058 . . 108 15 15 ARG HE H 8.413 . . 109 15 15 ARG CA C 53.893 . . 110 15 15 ARG CB C 32.756 . . 111 15 15 ARG CG C 26.080 . . 112 15 15 ARG CD C 42.219 . . 113 15 15 ARG N N 120.075 . . 114 16 16 ASP H H 8.619 . . 115 16 16 ASP HA H 4.745 . . 116 16 16 ASP HB2 H 3.289 . . 117 16 16 ASP HB3 H 2.570 . . 118 16 16 ASP CA C 51.371 . . 119 16 16 ASP CB C 40.752 . . 120 16 16 ASP N N 123.872 . . 121 17 17 SER H H 8.624 . . 122 17 17 SER HA H 4.196 . . 123 17 17 SER HB2 H 3.967 . . 124 17 17 SER HB3 H 3.967 . . 125 17 17 SER CA C 59.950 . . 126 17 17 SER CB C 61.825 . . 127 17 17 SER N N 114.309 . . 128 18 18 SER H H 8.385 . . 129 18 18 SER HA H 4.597 . . 130 18 18 SER HB2 H 3.996 . . 131 18 18 SER HB3 H 3.996 . . 132 18 18 SER CA C 57.732 . . 133 18 18 SER CB C 63.470 . . 134 18 18 SER N N 117.903 . . 135 19 19 GLY H H 8.214 . . 136 19 19 GLY HA2 H 4.330 . . 137 19 19 GLY HA3 H 3.561 . . 138 19 19 GLY CA C 44.171 . . 139 19 19 GLY N N 109.883 . . 140 20 20 CYS H H 8.286 . . 141 20 20 CYS HA H 4.488 . . 142 20 20 CYS HB2 H 2.975 . . 143 20 20 CYS HB3 H 2.975 . . 144 20 20 CYS CA C 58.037 . . 145 20 20 CYS CB C 26.685 . . 146 20 20 CYS N N 122.167 . . 147 21 21 THR H H 8.626 . . 148 21 21 THR HA H 4.764 . . 149 21 21 THR HB H 4.178 . . 150 21 21 THR HG2 H 1.258 . . 151 21 21 THR CA C 61.953 . . 152 21 21 THR CB C 68.795 . . 153 21 21 THR CG2 C 21.448 . . 154 21 21 THR N N 119.387 . . 155 22 22 THR H H 8.343 . . 156 22 22 THR HA H 4.513 . . 157 22 22 THR HB H 3.896 . . 158 22 22 THR HG2 H 0.987 . . 159 22 22 THR CA C 58.918 . . 160 22 22 THR CB C 71.128 . . 161 22 22 THR CG2 C 20.590 . . 162 22 22 THR N N 116.611 . . 163 23 23 LEU H H 9.157 . . 164 23 23 LEU HA H 4.932 . . 165 23 23 LEU HB2 H 1.593 . . 166 23 23 LEU HB3 H 0.841 . . 167 23 23 LEU HG H 1.253 . . 168 23 23 LEU HD1 H 0.428 . . 169 23 23 LEU HD2 H 0.428 . . 170 23 23 LEU CA C 52.487 . . 171 23 23 LEU CB C 42.265 . . 172 23 23 LEU CD1 C 24.297 . . 173 23 23 LEU CD2 C 23.010 . . 174 23 23 LEU N N 122.893 . . 175 24 24 SER H H 8.656 . . 176 24 24 SER HA H 5.173 . . 177 24 24 SER HB2 H 3.516 . . 178 24 24 SER HB3 H 3.516 . . 179 24 24 SER CA C 55.247 . . 180 24 24 SER CB C 64.841 . . 181 24 24 SER N N 116.771 . . 182 25 25 ILE H H 9.023 . . 183 25 25 ILE HA H 4.031 . . 184 25 25 ILE HB H 2.034 . . 185 25 25 ILE CA C 61.270 . . 186 25 25 ILE CB C 34.649 . . 187 25 25 ILE CG2 C 18.299 . . 188 25 25 ILE N N 122.747 . . 189 26 26 GLN H H 9.093 . . 190 26 26 GLN HA H 4.429 . . 191 26 26 GLN HB2 H 1.830 . . 192 26 26 GLN HB3 H 1.752 . . 193 26 26 GLN HG2 H 2.195 . . 194 26 26 GLN HG3 H 2.195 . . 195 26 26 GLN HE22 H 6.820 . . 196 26 26 GLN CA C 54.587 . . 197 26 26 GLN CB C 30.276 . . 198 26 26 GLN CG C 32.532 . . 199 26 26 GLN N N 129.779 . . 200 26 26 GLN NE2 N 112.281 . . 201 27 27 GLU H H 7.479 . . 202 27 27 GLU CA C 54.964 . . 203 27 27 GLU CB C 33.022 . . 204 27 27 GLU N N 118.722 . . 205 28 28 VAL HA H 4.443 . . 206 28 28 VAL HB H 1.923 . . 207 28 28 VAL HG1 H 0.920 . . 208 28 28 VAL HG2 H 0.621 . . 209 28 28 VAL CA C 61.155 . . 210 28 28 VAL CB C 33.680 . . 211 28 28 VAL CG1 C 20.927 . . 212 28 28 VAL CG2 C 20.927 . . 213 29 29 THR H H 8.009 . . 214 29 29 THR HA H 4.183 . . 215 29 29 THR HB H 3.928 . . 216 29 29 THR HG2 H 1.359 . . 217 29 29 THR CA C 62.474 . . 218 29 29 THR CB C 68.811 . . 219 29 29 THR CG2 C 21.873 . . 220 29 29 THR N N 124.459 . . 221 30 30 GLN H H 9.321 . . 222 30 30 GLN HA H 3.522 . . 223 30 30 GLN HB2 H 1.703 . . 224 30 30 GLN HB3 H 1.703 . . 225 30 30 GLN HG2 H 1.381 . . 226 30 30 GLN HG3 H 1.381 . . 227 30 30 GLN HE22 H 6.735 . . 228 30 30 GLN CA C 58.886 . . 229 30 30 GLN CB C 27.305 . . 230 30 30 GLN CG C 32.360 . . 231 30 30 GLN N N 130.053 . . 232 30 30 GLN NE2 N 111.068 . . 233 31 31 THR H H 7.630 . . 234 31 31 THR HA H 5.509 . . 235 31 31 THR HB H 3.858 . . 236 31 31 THR HG2 H 1.032 . . 237 31 31 THR CA C 58.798 . . 238 31 31 THR CB C 71.374 . . 239 31 31 THR CG2 C 20.935 . . 240 31 31 THR N N 111.234 . . 241 32 32 TYR H H 9.359 . . 242 32 32 TYR HA H 4.803 . . 243 32 32 TYR HB2 H 2.902 . . 244 32 32 TYR HB3 H 2.665 . . 245 32 32 TYR CA C 54.799 . . 246 32 32 TYR CB C 39.718 . . 247 32 32 TYR N N 121.998 . . 248 33 33 THR H H 7.985 . . 249 33 33 THR HA H 4.390 . . 250 33 33 THR HB H 3.893 . . 251 33 33 THR HG2 H 1.126 . . 252 33 33 THR CA C 59.896 . . 253 33 33 THR CB C 69.135 . . 254 33 33 THR CG2 C 20.731 . . 255 33 33 THR N N 114.039 . . 256 34 34 GLY H H 8.698 . . 257 34 34 GLY HA2 H 4.332 . . 258 34 34 GLY HA3 H 3.710 . . 259 34 34 GLY CA C 44.072 . . 260 34 34 GLY N N 113.445 . . 261 35 35 SER H H 8.039 . . 262 35 35 SER HA H 4.264 . . 263 35 35 SER HB2 H 3.730 . . 264 35 35 SER HB3 H 3.730 . . 265 35 35 SER CA C 57.651 . . 266 35 35 SER CB C 63.056 . . 267 35 35 SER N N 113.837 . . 268 36 36 ASN H H 8.767 . . 269 36 36 ASN HA H 4.584 . . 270 36 36 ASN HB2 H 2.764 . . 271 36 36 ASN HB3 H 2.764 . . 272 36 36 ASN HD21 H 7.620 . . 273 36 36 ASN HD22 H 6.915 . . 274 36 36 ASN CA C 52.781 . . 275 36 36 ASN CB C 37.186 . . 276 36 36 ASN N N 119.749 . . 277 37 37 GLY H H 8.496 . . 278 37 37 GLY HA2 H 4.054 . . 279 37 37 GLY HA3 H 3.686 . . 280 37 37 GLY CA C 44.585 . . 281 37 37 GLY N N 110.628 . . 282 38 38 GLY H H 7.955 . . 283 38 38 GLY HA2 H 3.911 . . 284 38 38 GLY HA3 H 3.795 . . 285 38 38 GLY CA C 44.100 . . 286 38 38 GLY N N 108.654 . . 287 39 39 ALA H H 8.028 . . 288 39 39 ALA HA H 4.211 . . 289 39 39 ALA HB H 1.283 . . 290 39 39 ALA CA C 50.838 . . 291 39 39 ALA CB C 18.729 . . 292 39 39 ALA N N 123.326 . . 293 40 40 ASP H H 8.261 . . 294 40 40 ASP HA H 4.387 . . 295 40 40 ASP HB2 H 2.401 . . 296 40 40 ASP HB3 H 2.401 . . 297 40 40 ASP CA C 53.994 . . 298 40 40 ASP CB C 39.627 . . 299 40 40 ASP N N 119.573 . . 300 41 41 LEU H H 8.663 . . 301 41 41 LEU HA H 4.442 . . 302 41 41 LEU HB2 H 1.153 . . 303 41 41 LEU HB3 H 0.908 . . 304 41 41 LEU HD1 H 0.730 . . 305 41 41 LEU HD2 H 0.730 . . 306 41 41 LEU CA C 52.221 . . 307 41 41 LEU CB C 43.009 . . 308 41 41 LEU CD1 C 24.596 . . 309 41 41 LEU CD2 C 24.596 . . 310 41 41 LEU N N 123.899 . . 311 42 42 MET H H 8.553 . . 312 42 42 MET HA H 4.730 . . 313 42 42 MET HB2 H 2.233 . . 314 42 42 MET HB3 H 2.026 . . 315 42 42 MET HG2 H 2.898 . . 316 42 42 MET HG3 H 2.898 . . 317 42 42 MET CA C 54.695 . . 318 42 42 MET CB C 32.194 . . 319 42 42 MET CG C 31.046 . . 320 42 42 MET N N 119.684 . . 321 43 43 GLY H H 8.618 . . 322 43 43 GLY CA C 43.378 . . 323 43 43 GLY N N 113.052 . . 324 44 44 PRO HA H 4.720 . . 325 44 44 PRO HB2 H 1.630 . . 326 44 44 PRO HB3 H 1.630 . . 327 44 44 PRO HD2 H 3.766 . . 328 44 44 PRO HD3 H 3.766 . . 329 44 44 PRO CA C 61.231 . . 330 44 44 PRO CB C 31.953 . . 331 44 44 PRO CD C 49.350 . . 332 45 45 ALA H H 7.524 . . 333 45 45 ALA HA H 3.984 . . 334 45 45 ALA HB H 1.400 . . 335 45 45 ALA CA C 53.804 . . 336 45 45 ALA CB C 17.967 . . 337 45 45 ALA N N 120.693 . . 338 46 46 PHE H H 8.603 . . 339 46 46 PHE HA H 3.962 . . 340 46 46 PHE HB2 H 3.119 . . 341 46 46 PHE HB3 H 3.119 . . 342 46 46 PHE CA C 60.326 . . 343 46 46 PHE CB C 38.620 . . 344 46 46 PHE N N 122.306 . . 345 47 47 ALA H H 9.199 . . 346 47 47 ALA HA H 4.088 . . 347 47 47 ALA HB H 1.527 . . 348 47 47 ALA CA C 53.951 . . 349 47 47 ALA CB C 17.647 . . 350 47 47 ALA N N 123.253 . . 351 48 48 ALA H H 7.262 . . 352 48 48 ALA HA H 4.303 . . 353 48 48 ALA HB H 1.370 . . 354 48 48 ALA CA C 51.687 . . 355 48 48 ALA CB C 18.772 . . 356 48 48 ALA N N 117.571 . . 357 49 49 GLY H H 7.461 . . 358 49 49 GLY HA2 H 4.176 . . 359 49 49 GLY HA3 H 3.436 . . 360 49 49 GLY CA C 43.619 . . 361 49 49 GLY N N 103.229 . . 362 50 50 LEU H H 7.224 . . 363 50 50 LEU HA H 3.518 . . 364 50 50 LEU HB2 H 1.023 . . 365 50 50 LEU HB3 H 0.755 . . 366 50 50 LEU HD1 H 0.151 . . 367 50 50 LEU HD2 H 0.151 . . 368 50 50 LEU CA C 54.412 . . 369 50 50 LEU CB C 40.955 . . 370 50 50 LEU CD1 C 23.807 . . 371 50 50 LEU CD2 C 21.862 . . 372 50 50 LEU N N 120.470 . . 373 51 51 ARG H H 8.678 . . 374 51 51 ARG HB2 H 1.690 . . 375 51 51 ARG HB3 H 1.492 . . 376 51 51 ARG HD2 H 3.197 . . 377 51 51 ARG HD3 H 3.197 . . 378 51 51 ARG CA C 52.491 . . 379 51 51 ARG CB C 33.816 . . 380 51 51 ARG CG C 25.737 . . 381 51 51 ARG CD C 42.662 . . 382 51 51 ARG N N 119.645 . . 383 52 52 VAL H H 8.482 . . 384 52 52 VAL HA H 3.223 . . 385 52 52 VAL HB H 1.830 . . 386 52 52 VAL HG1 H 0.897 . . 387 52 52 VAL HG2 H 0.897 . . 388 52 52 VAL CA C 64.218 . . 389 52 52 VAL CB C 30.149 . . 390 52 52 VAL CG1 C 22.327 . . 391 52 52 VAL CG2 C 20.047 . . 392 52 52 VAL N N 119.995 . . 393 53 53 GLY H H 9.122 . . 394 53 53 GLY HA2 H 4.495 . . 395 53 53 GLY HA3 H 3.573 . . 396 53 53 GLY CA C 43.425 . . 397 53 53 GLY N N 117.052 . . 398 54 54 ASP H H 7.848 . . 399 54 54 ASP HA H 4.833 . . 400 54 54 ASP HB2 H 2.469 . . 401 54 54 ASP HB3 H 2.181 . . 402 54 54 ASP CA C 54.734 . . 403 54 54 ASP CB C 40.279 . . 404 54 54 ASP N N 124.203 . . 405 55 55 GLN H H 9.158 . . 406 55 55 GLN HA H 4.867 . . 407 55 55 GLN HB2 H 2.086 . . 408 55 55 GLN HB3 H 2.086 . . 409 55 55 GLN HG2 H 2.382 . . 410 55 55 GLN HG3 H 2.162 . . 411 55 55 GLN HE21 H 7.438 . . 412 55 55 GLN HE22 H 6.932 . . 413 55 55 GLN CA C 53.526 . . 414 55 55 GLN CB C 29.032 . . 415 55 55 GLN CG C 32.528 . . 416 55 55 GLN N N 121.703 . . 417 55 55 GLN NE2 N 111.575 . . 418 56 56 LEU H H 8.770 . . 419 56 56 LEU HA H 4.187 . . 420 56 56 LEU HB2 H 1.511 . . 421 56 56 LEU HB3 H 1.346 . . 422 56 56 LEU HD1 H 0.624 . . 423 56 56 LEU HD2 H 0.624 . . 424 56 56 LEU CA C 55.195 . . 425 56 56 LEU CB C 42.013 . . 426 56 56 LEU CG C 26.136 . . 427 56 56 LEU CD1 C 24.005 . . 428 56 56 LEU N N 124.733 . . 429 57 57 VAL H H 8.889 . . 430 57 57 VAL HA H 4.308 . . 431 57 57 VAL HB H 1.654 . . 432 57 57 VAL HG1 H 0.877 . . 433 57 57 VAL HG2 H 0.877 . . 434 57 57 VAL CA C 63.143 . . 435 57 57 VAL CB C 32.635 . . 436 57 57 VAL CG1 C 19.708 . . 437 57 57 VAL CG2 C 19.708 . . 438 57 57 VAL N N 123.383 . . 439 58 58 ARG H H 8.531 . . 440 58 58 ARG HA H 5.338 . . 441 58 58 ARG HB2 H 1.495 . . 442 58 58 ARG HB3 H 1.495 . . 443 58 58 ARG HD2 H 2.939 . . 444 58 58 ARG HD3 H 2.939 . . 445 58 58 ARG CA C 54.212 . . 446 58 58 ARG CB C 34.613 . . 447 58 58 ARG CG C 26.920 . . 448 58 58 ARG CD C 42.360 . . 449 58 58 ARG N N 118.094 . . 450 59 59 PHE H H 9.295 . . 451 59 59 PHE HA H 4.935 . . 452 59 59 PHE HB2 H 3.232 . . 453 59 59 PHE HB3 H 2.920 . . 454 59 59 PHE CA C 56.856 . . 455 59 59 PHE CB C 42.971 . . 456 59 59 PHE N N 123.332 . . 457 60 60 ALA H H 8.356 . . 458 60 60 ALA HA H 3.587 . . 459 60 60 ALA HB H 1.190 . . 460 60 60 ALA CA C 52.374 . . 461 60 60 ALA CB C 15.473 . . 462 60 60 ALA N N 127.537 . . 463 61 61 GLY H H 9.178 . . 464 61 61 GLY HA2 H 4.001 . . 465 61 61 GLY HA3 H 3.256 . . 466 61 61 GLY CA C 43.787 . . 467 61 61 GLY N N 103.058 . . 468 62 62 TYR H H 7.888 . . 469 62 62 TYR HA H 4.630 . . 470 62 62 TYR HB2 H 3.023 . . 471 62 62 TYR HB3 H 3.023 . . 472 62 62 TYR CA C 56.577 . . 473 62 62 TYR CB C 38.892 . . 474 62 62 TYR N N 120.218 . . 475 63 63 THR H H 9.108 . . 476 63 63 THR HA H 4.479 . . 477 63 63 THR HB H 4.176 . . 478 63 63 THR HG2 H 1.300 . . 479 63 63 THR CA C 62.851 . . 480 63 63 THR CB C 67.848 . . 481 63 63 THR CG2 C 21.168 . . 482 63 63 THR N N 120.933 . . 483 64 64 VAL H H 7.782 . . 484 64 64 VAL HA H 4.599 . . 485 64 64 VAL HB H 2.029 . . 486 64 64 VAL HG1 H 1.016 . . 487 64 64 VAL HG2 H 1.016 . . 488 64 64 VAL CA C 58.867 . . 489 64 64 VAL CB C 33.004 . . 490 64 64 VAL CG1 C 22.194 . . 491 64 64 VAL CG2 C 18.889 . . 492 64 64 VAL N N 121.039 . . 493 65 65 THR H H 9.053 . . 494 65 65 THR HA H 4.452 . . 495 65 65 THR HB H 4.312 . . 496 65 65 THR HG2 H 1.164 . . 497 65 65 THR CA C 60.536 . . 498 65 65 THR CB C 69.037 . . 499 65 65 THR CG2 C 21.146 . . 500 65 65 THR N N 114.373 . . 501 66 66 GLU H H 7.345 . . 502 66 66 GLU HA H 4.563 . . 503 66 66 GLU HB2 H 2.259 . . 504 66 66 GLU HB3 H 1.996 . . 505 66 66 GLU HG2 H 2.291 . . 506 66 66 GLU HG3 H 2.291 . . 507 66 66 GLU CA C 53.387 . . 508 66 66 GLU CB C 31.565 . . 509 66 66 GLU CG C 34.539 . . 510 66 66 GLU N N 115.766 . . 511 67 67 LEU H H 8.906 . . 512 67 67 LEU HA H 3.934 . . 513 67 67 LEU HB2 H 1.724 . . 514 67 67 LEU HB3 H 1.430 . . 515 67 67 LEU HD1 H 0.844 . . 516 67 67 LEU HD2 H 0.844 . . 517 67 67 LEU CA C 57.535 . . 518 67 67 LEU CB C 41.053 . . 519 67 67 LEU CD1 C 23.337 . . 520 67 67 LEU CD2 C 23.337 . . 521 67 67 LEU N N 124.674 . . 522 68 68 ALA H H 9.022 . . 523 68 68 ALA HA H 4.136 . . 524 68 68 ALA HB H 1.433 . . 525 68 68 ALA CA C 54.674 . . 526 68 68 ALA CB C 16.521 . . 527 68 68 ALA N N 120.493 . . 528 69 69 ALA H H 7.258 . . 529 69 69 ALA HA H 4.162 . . 530 69 69 ALA HB H 1.616 . . 531 69 69 ALA CA C 54.020 . . 532 69 69 ALA CB C 17.663 . . 533 69 69 ALA N N 119.695 . . 534 70 70 PHE H H 7.769 . . 535 70 70 PHE HA H 3.959 . . 536 70 70 PHE HB2 H 3.148 . . 537 70 70 PHE HB3 H 2.869 . . 538 70 70 PHE CA C 60.960 . . 539 70 70 PHE CB C 38.432 . . 540 70 70 PHE N N 119.274 . . 541 71 71 ASN H H 8.801 . . 542 71 71 ASN HA H 4.102 . . 543 71 71 ASN HB2 H 2.886 . . 544 71 71 ASN HB3 H 2.690 . . 545 71 71 ASN HD22 H 6.647 . . 546 71 71 ASN CA C 54.697 . . 547 71 71 ASN CB C 36.073 . . 548 71 71 ASN N N 117.363 . . 549 71 71 ASN ND2 N 110.152 . . 550 72 72 THR H H 8.109 . . 551 72 72 THR HA H 4.220 . . 552 72 72 THR HB H 3.908 . . 553 72 72 THR HG2 H 1.115 . . 554 72 72 THR CA C 65.927 . . 555 72 72 THR CB C 67.600 . . 556 72 72 THR CG2 C 20.438 . . 557 72 72 THR N N 119.746 . . 558 73 73 VAL H H 7.744 . . 559 73 73 VAL HA H 3.455 . . 560 73 73 VAL HB H 2.120 . . 561 73 73 VAL HG1 H 0.979 . . 562 73 73 VAL HG2 H 0.685 . . 563 73 73 VAL CA C 66.156 . . 564 73 73 VAL CB C 30.336 . . 565 73 73 VAL CG1 C 21.406 . . 566 73 73 VAL CG2 C 21.406 . . 567 73 73 VAL N N 123.156 . . 568 74 74 VAL H H 8.154 . . 569 74 74 VAL HA H 3.366 . . 570 74 74 VAL HB H 1.743 . . 571 74 74 VAL HG1 H 0.653 . . 572 74 74 VAL HG2 H 0.653 . . 573 74 74 VAL CA C 65.598 . . 574 74 74 VAL CB C 30.485 . . 575 74 74 VAL CG1 C 21.958 . . 576 74 74 VAL CG2 C 19.720 . . 577 74 74 VAL N N 120.420 . . 578 75 75 ALA H H 7.788 . . 579 75 75 ALA HA H 3.995 . . 580 75 75 ALA HB H 1.427 . . 581 75 75 ALA CA C 53.999 . . 582 75 75 ALA CB C 16.964 . . 583 75 75 ALA N N 120.206 . . 584 76 76 ARG H H 7.705 . . 585 76 76 ARG HA H 4.085 . . 586 76 76 ARG HB2 H 1.470 . . 587 76 76 ARG HB3 H 1.254 . . 588 76 76 ARG HG2 H 1.136 . . 589 76 76 ARG HG3 H 1.136 . . 590 76 76 ARG HD2 H 2.952 . . 591 76 76 ARG HD3 H 2.952 . . 592 76 76 ARG CA C 56.982 . . 593 76 76 ARG CB C 30.684 . . 594 76 76 ARG CG C 25.862 . . 595 76 76 ARG CD C 42.333 . . 596 76 76 ARG N N 114.701 . . 597 77 77 HIS H H 8.123 . . 598 77 77 HIS HA H 4.810 . . 599 77 77 HIS HB2 H 3.225 . . 600 77 77 HIS HB3 H 2.820 . . 601 77 77 HIS CA C 56.161 . . 602 77 77 HIS CB C 31.033 . . 603 77 77 HIS N N 112.695 . . 604 78 78 VAL H H 8.034 . . 605 78 78 VAL HA H 3.893 . . 606 78 78 VAL HB H 2.700 . . 607 78 78 VAL HG1 H 1.104 . . 608 78 78 VAL HG2 H 0.893 . . 609 78 78 VAL CA C 63.565 . . 610 78 78 VAL CB C 29.128 . . 611 78 78 VAL CG1 C 22.864 . . 612 78 78 VAL CG2 C 20.669 . . 613 78 78 VAL N N 119.219 . . 614 79 79 ARG H H 7.023 . . 615 79 79 ARG CA C 51.361 . . 616 79 79 ARG CB C 30.191 . . 617 79 79 ARG N N 126.908 . . 618 80 80 PRO HA H 4.025 . . 619 80 80 PRO HB2 H 1.894 . . 620 80 80 PRO HB3 H 2.172 . . 621 80 80 PRO HG2 H 1.595 . . 622 80 80 PRO HG3 H 1.595 . . 623 80 80 PRO CA C 63.570 . . 624 80 80 PRO CB C 31.212 . . 625 80 80 PRO CG C 27.001 . . 626 80 80 PRO CD C 49.577 . . 627 81 81 SER H H 8.210 . . 628 81 81 SER HA H 4.047 . . 629 81 81 SER HB2 H 3.990 . . 630 81 81 SER HB3 H 3.990 . . 631 81 81 SER CA C 60.713 . . 632 81 81 SER N N 115.039 . . 633 82 82 ALA H H 7.770 . . 634 82 82 ALA HA H 4.346 . . 635 82 82 ALA HB H 1.463 . . 636 82 82 ALA CA C 51.506 . . 637 82 82 ALA CB C 19.095 . . 638 82 82 ALA N N 123.546 . . 639 83 83 SER H H 8.524 . . 640 83 83 SER HA H 5.129 . . 641 83 83 SER HB2 H 3.707 . . 642 83 83 SER HB3 H 3.541 . . 643 83 83 SER CA C 56.582 . . 644 83 83 SER CB C 62.554 . . 645 83 83 SER N N 116.753 . . 646 84 84 ILE H H 9.599 . . 647 84 84 ILE CA C 54.786 . . 648 84 84 ILE CB C 38.424 . . 649 84 84 ILE N N 126.985 . . 650 85 85 PRO HA H 4.945 . . 651 85 85 PRO HB2 H 1.834 . . 652 85 85 PRO HB3 H 2.231 . . 653 85 85 PRO HG2 H 1.908 . . 654 85 85 PRO HG3 H 1.908 . . 655 85 85 PRO CA C 61.554 . . 656 85 85 PRO CB C 31.427 . . 657 85 85 PRO CG C 26.059 . . 658 85 85 PRO CD C 50.560 . . 659 86 86 VAL H H 9.033 . . 660 86 86 VAL HA H 4.849 . . 661 86 86 VAL HB H 2.033 . . 662 86 86 VAL HG1 H 1.031 . . 663 86 86 VAL HG2 H 1.031 . . 664 86 86 VAL CA C 59.773 . . 665 86 86 VAL CB C 34.644 . . 666 86 86 VAL N N 123.811 . . 667 87 87 VAL H H 9.132 . . 668 87 87 VAL HA H 4.972 . . 669 87 87 VAL HB H 1.756 . . 670 87 87 VAL HG1 H 0.856 . . 671 87 87 VAL HG2 H 0.856 . . 672 87 87 VAL CA C 60.693 . . 673 87 87 VAL CB C 32.418 . . 674 87 87 VAL CG1 C 19.749 . . 675 87 87 VAL CG2 C 19.749 . . 676 87 87 VAL N N 127.839 . . 677 88 88 PHE H H 9.248 . . 678 88 88 PHE HA H 5.618 . . 679 88 88 PHE HB2 H 2.870 . . 680 88 88 PHE HB3 H 2.629 . . 681 88 88 PHE CA C 54.211 . . 682 88 88 PHE CB C 41.002 . . 683 88 88 PHE N N 127.301 . . 684 89 89 SER H H 9.689 . . 685 89 89 SER HA H 5.336 . . 686 89 89 SER HB2 H 3.531 . . 687 89 89 SER HB3 H 3.314 . . 688 89 89 SER CA C 54.452 . . 689 89 89 SER CB C 64.474 . . 690 89 89 SER N N 113.734 . . 691 90 90 ARG H H 8.561 . . 692 90 90 ARG HA H 4.747 . . 693 90 90 ARG HB2 H 1.952 . . 694 90 90 ARG HB3 H 1.700 . . 695 90 90 ARG HG2 H 1.609 . . 696 90 90 ARG HG3 H 1.609 . . 697 90 90 ARG CA C 54.122 . . 698 90 90 ARG CB C 32.336 . . 699 90 90 ARG CG C 24.204 . . 700 90 90 ARG CD C 42.490 . . 701 90 90 ARG N N 128.114 . . 702 91 91 ASP H H 9.461 . . 703 91 91 ASP HA H 4.269 . . 704 91 91 ASP HB2 H 2.939 . . 705 91 91 ASP HB3 H 2.575 . . 706 91 91 ASP CA C 54.501 . . 707 91 91 ASP CB C 39.081 . . 708 91 91 ASP N N 129.790 . . 709 92 92 GLY H H 8.391 . . 710 92 92 GLY HA2 H 4.148 . . 711 92 92 GLY HA3 H 3.417 . . 712 92 92 GLY CA C 44.305 . . 713 92 92 GLY N N 102.404 . . 714 93 93 VAL H H 7.682 . . 715 93 93 VAL HA H 4.002 . . 716 93 93 VAL HB H 2.079 . . 717 93 93 VAL HG1 H 0.853 . . 718 93 93 VAL HG2 H 0.853 . . 719 93 93 VAL CA C 61.266 . . 720 93 93 VAL CB C 31.818 . . 721 93 93 VAL CG1 C 20.000 . . 722 93 93 VAL CG2 C 20.000 . . 723 93 93 VAL N N 123.090 . . 724 94 94 VAL H H 8.400 . . 725 94 94 VAL HA H 4.134 . . 726 94 94 VAL HB H 1.757 . . 727 94 94 VAL HG1 H 0.793 . . 728 94 94 VAL HG2 H 0.698 . . 729 94 94 VAL CA C 62.340 . . 730 94 94 VAL CB C 30.116 . . 731 94 94 VAL CG1 C 20.731 . . 732 94 94 VAL CG2 C 20.731 . . 733 94 94 VAL N N 128.414 . . 734 95 95 MET H H 9.100 . . 735 95 95 MET HA H 4.352 . . 736 95 95 MET HB2 H 1.570 . . 737 95 95 MET HB3 H 0.348 . . 738 95 95 MET HG2 H 2.183 . . 739 95 95 MET HG3 H 2.030 . . 740 95 95 MET CA C 53.674 . . 741 95 95 MET CB C 36.104 . . 742 95 95 MET CG C 30.965 . . 743 95 95 MET N N 129.196 . . 744 96 96 SER H H 8.004 . . 745 96 96 SER HA H 5.469 . . 746 96 96 SER HB2 H 3.765 . . 747 96 96 SER HB3 H 3.765 . . 748 96 96 SER CA C 55.830 . . 749 96 96 SER CB C 65.471 . . 750 96 96 SER N N 111.540 . . 751 97 97 ALA H H 9.145 . . 752 97 97 ALA HA H 4.788 . . 753 97 97 ALA HB H 1.443 . . 754 97 97 ALA CA C 50.399 . . 755 97 97 ALA CB C 22.544 . . 756 97 97 ALA N N 124.079 . . 757 98 98 THR H H 8.754 . . 758 98 98 THR HA H 4.823 . . 759 98 98 THR HB H 3.811 . . 760 98 98 THR HG2 H 0.874 . . 761 98 98 THR CA C 61.053 . . 762 98 98 THR CB C 69.913 . . 763 98 98 THR CG2 C 20.828 . . 764 98 98 THR N N 117.342 . . 765 99 99 ILE H H 8.868 . . 766 99 99 ILE HA H 4.111 . . 767 99 99 ILE HB H 1.547 . . 768 99 99 ILE HG2 H 0.777 . . 769 99 99 ILE CA C 59.369 . . 770 99 99 ILE CB C 39.691 . . 771 99 99 ILE CG1 C 26.794 . . 772 99 99 ILE CG2 C 16.164 . . 773 99 99 ILE CD1 C 13.819 . . 774 99 99 ILE N N 125.689 . . 775 100 100 VAL H H 8.818 . . 776 100 100 VAL HA H 4.666 . . 777 100 100 VAL HB H 1.953 . . 778 100 100 VAL HG1 H 0.792 . . 779 100 100 VAL HG2 H 0.792 . . 780 100 100 VAL CA C 60.867 . . 781 100 100 VAL CB C 29.610 . . 782 100 100 VAL CG1 C 19.562 . . 783 100 100 VAL CG2 C 19.562 . . 784 100 100 VAL N N 129.871 . . 785 101 101 VAL H H 8.795 . . 786 101 101 VAL HA H 3.369 . . 787 101 101 VAL HB H 2.417 . . 788 101 101 VAL HG1 H 1.079 . . 789 101 101 VAL HG2 H 1.079 . . 790 101 101 VAL CA C 64.327 . . 791 101 101 VAL CB C 30.974 . . 792 101 101 VAL CG1 C 22.374 . . 793 101 101 VAL CG2 C 22.374 . . 794 101 101 VAL N N 128.299 . . 795 102 102 GLY H H 8.393 . . 796 102 102 GLY HA2 H 4.722 . . 797 102 102 GLY HA3 H 3.910 . . 798 102 102 GLY CA C 43.680 . . 799 102 102 GLY N N 115.466 . . 800 103 103 GLU H H 8.386 . . 801 103 103 GLU HA H 4.955 . . 802 103 103 GLU HB2 H 1.831 . . 803 103 103 GLU HB3 H 1.831 . . 804 103 103 GLU HG2 H 2.110 . . 805 103 103 GLU HG3 H 2.110 . . 806 103 103 GLU CA C 54.746 . . 807 103 103 GLU CB C 32.201 . . 808 103 103 GLU CG C 35.405 . . 809 103 103 GLU N N 119.459 . . 810 104 104 LEU H H 8.735 . . 811 104 104 LEU HA H 4.700 . . 812 104 104 LEU HD1 H 0.667 . . 813 104 104 LEU HD2 H 0.667 . . 814 104 104 LEU CA C 52.567 . . 815 104 104 LEU CB C 44.058 . . 816 104 104 LEU N N 123.881 . . 817 105 105 GLU H H 8.568 . . 818 105 105 GLU CA C 55.367 . . 819 105 105 GLU CB C 29.846 . . 820 105 105 GLU N N 122.559 . . stop_ save_