data_18516 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N backbone NMR reassignment of the third PDZ domain of PSD95 protein ; _BMRB_accession_number 18516 _BMRB_flat_file_name bmr18516.str _Entry_type original _Submission_date 2012-06-12 _Accession_date 2012-06-12 _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 Candel 'Adela M.' . . 2 Murciano-Calles Javier . . 3 Martinez 'Jose C.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 109 "13C chemical shifts" 284 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-22 original author . stop_ _Original_release_date 2014-04-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Post-translational modifications modulate ligand recognition by the third PDZ domain of the MAGUK protein PSD-95.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24587199 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Murciano-Calles Javier . . 2 Corbi-Verge Carles . . 3 Candel Adela M. . 4 Luque Irene . . 5 Martinez Jose C. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e90030 _Page_last e90030 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PSD95 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PDZ3 $PDZ3 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_PDZ3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PDZ3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GLGEEDIPREPRRIVIHRGS TGLGFNIVGGEDGEGIFISF ILAGGPADLSGELRKGDQIL SVNGVDLRNASHEQAAIALK NAGQTVTIIAQYKPEEYSRF EAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 301 GLY 2 302 LEU 3 303 GLY 4 304 GLU 5 305 GLU 6 306 ASP 7 307 ILE 8 308 PRO 9 309 ARG 10 310 GLU 11 311 PRO 12 312 ARG 13 313 ARG 14 314 ILE 15 315 VAL 16 316 ILE 17 317 HIS 18 318 ARG 19 319 GLY 20 320 SER 21 321 THR 22 322 GLY 23 323 LEU 24 324 GLY 25 325 PHE 26 326 ASN 27 327 ILE 28 328 VAL 29 329 GLY 30 330 GLY 31 331 GLU 32 332 ASP 33 333 GLY 34 334 GLU 35 335 GLY 36 336 ILE 37 337 PHE 38 338 ILE 39 339 SER 40 340 PHE 41 341 ILE 42 342 LEU 43 343 ALA 44 344 GLY 45 345 GLY 46 346 PRO 47 347 ALA 48 348 ASP 49 349 LEU 50 350 SER 51 351 GLY 52 352 GLU 53 353 LEU 54 354 ARG 55 355 LYS 56 356 GLY 57 357 ASP 58 358 GLN 59 359 ILE 60 360 LEU 61 361 SER 62 362 VAL 63 363 ASN 64 364 GLY 65 365 VAL 66 366 ASP 67 367 LEU 68 368 ARG 69 369 ASN 70 370 ALA 71 371 SER 72 372 HIS 73 373 GLU 74 374 GLN 75 375 ALA 76 376 ALA 77 377 ILE 78 378 ALA 79 379 LEU 80 380 LYS 81 381 ASN 82 382 ALA 83 383 GLY 84 384 GLN 85 385 THR 86 386 VAL 87 387 THR 88 388 ILE 89 389 ILE 90 390 ALA 91 391 GLN 92 392 TYR 93 393 LYS 94 394 PRO 95 395 GLU 96 396 GLU 97 397 TYR 98 398 SER 99 399 ARG 100 400 PHE 101 401 GLU 102 402 ALA 103 403 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1BE9 "The Third Pdz Domain From The Synaptic Protein Psd-95 In Complex With A C-Terminal Peptide Derived From Cript." 99.03 119 98.04 99.02 9.66e-64 PDB 1BFE "The Third Pdz Domain From The Synaptic Protein Psd-95" 99.03 119 98.04 99.02 9.66e-64 PDB 1TP3 "Pdz3 Domain Of Psd-95 Protein Complexed With Kketpv Peptide Ligand" 99.03 119 99.02 99.02 5.48e-64 PDB 1TP5 "Crystal Structure Of Pdz3 Domain Of Psd-95 Protein Complexed With A Peptide Ligand Kketwv" 99.03 119 99.02 99.02 5.48e-64 PDB 1TQ3 "Higher Resolution Crystal Structure Of The Third Pdz Domain Of Post Synaptic Psd-95 Protein" 99.03 119 99.02 99.02 5.48e-64 PDB 3I4W "Crystal Structure Of The Third Pdz Domain Of Psd-95" 100.00 104 99.03 99.03 1.54e-64 PDB 3K82 "Crystal Structure Of The Third Pdz Domain Of Psd-95" 95.15 98 98.98 98.98 5.66e-61 REF XP_005669278 "PREDICTED: disks large homolog 4-like [Sus scrofa]" 99.03 174 100.00 100.00 3.19e-65 REF XP_008122573 "PREDICTED: disks large homolog 4 [Anolis carolinensis]" 99.03 501 97.06 100.00 3.22e-60 REF XP_012511057 "PREDICTED: disks large homolog 4 [Propithecus coquereli]" 99.03 524 100.00 100.00 4.02e-61 REF XP_012868584 "PREDICTED: disks large homolog 4 [Dipodomys ordii]" 99.03 624 100.00 100.00 2.51e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PDZ3 Humans 9606 Eukaryota Metazoa Homo sapiens 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 $PDZ3 'recombinant technology' . Escherichia coli . pBAT4 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 $PDZ3 1 mM '[U-95% 13C; U-95% 15N]' H2O 90 % '[U-95% 13C; U-95% 15N]' D2O 10 % '[U-95% 13C; U-95% 15N]' 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 Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)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' 50 . mM pH 7.5 . 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 water C 13 'methyl carbon' ppm 4.77 na direct . . . 1 water H 1 protons ppm 4.77 na direct . . . 1 water N 15 nitrogen ppm 4.77 na 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 HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D CBCA(CO)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 PDZ3 _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 1 302 2 LEU CA C 55.728 0.000 1 2 302 2 LEU CB C 42.446 0.000 1 3 303 3 GLY H H 8.756 0.001 1 4 303 3 GLY C C 176.156 0.000 1 5 303 3 GLY CA C 45.294 0.009 1 6 303 3 GLY N N 110.740 0.005 1 7 304 4 GLU H H 8.269 0.016 1 8 304 4 GLU C C 176.998 0.000 1 9 304 4 GLU CA C 56.940 0.000 1 10 304 4 GLU CB C 30.220 0.000 1 11 304 4 GLU N N 120.585 0.151 1 12 305 5 GLU H H 8.642 0.004 1 13 305 5 GLU C C 174.491 0.000 1 14 305 5 GLU CA C 56.959 0.002 1 15 305 5 GLU CB C 30.191 0.015 1 16 305 5 GLU N N 120.695 0.070 1 17 306 6 ASP H H 8.296 0.002 1 18 306 6 ASP C C 175.524 0.000 1 19 306 6 ASP CA C 54.066 0.001 1 20 306 6 ASP CB C 41.239 0.010 1 21 306 6 ASP N N 120.750 0.085 1 22 307 7 ILE H H 7.707 0.003 1 23 307 7 ILE CA C 58.424 0.000 1 24 307 7 ILE CB C 39.028 0.000 1 25 307 7 ILE N N 123.116 0.004 1 26 308 8 PRO C C 177.778 0.000 1 27 308 8 PRO CA C 63.310 0.000 1 28 308 8 PRO CB C 32.756 0.000 1 29 309 9 ARG H H 8.910 0.003 1 30 309 9 ARG C C 176.694 0.000 1 31 309 9 ARG CA C 55.205 0.000 1 32 309 9 ARG CB C 30.546 0.015 1 33 309 9 ARG N N 119.925 0.038 1 34 310 10 GLU H H 7.737 0.009 1 35 310 10 GLU C C 174.158 0.000 1 36 310 10 GLU CA C 55.424 0.000 1 37 310 10 GLU CB C 28.221 0.000 1 38 310 10 GLU N N 119.895 0.022 1 39 311 11 PRO C C 176.002 0.000 1 40 311 11 PRO CA C 63.316 0.000 1 41 311 11 PRO CB C 31.475 0.000 1 42 312 12 ARG H H 9.409 0.003 1 43 312 12 ARG C C 172.886 0.000 1 44 312 12 ARG CA C 54.475 0.038 1 45 312 12 ARG CB C 31.910 0.022 1 46 312 12 ARG N N 122.618 0.018 1 47 313 13 ARG H H 8.417 0.004 1 48 313 13 ARG C C 175.515 0.000 1 49 313 13 ARG CA C 55.280 0.000 1 50 313 13 ARG CB C 31.815 0.000 1 51 313 13 ARG N N 122.444 0.047 1 52 314 14 ILE H H 9.557 0.002 1 53 314 14 ILE C C 173.455 0.000 1 54 314 14 ILE CA C 61.094 0.010 1 55 314 14 ILE CB C 42.761 0.050 1 56 314 14 ILE N N 130.954 0.012 1 57 315 15 VAL H H 8.657 0.001 1 58 315 15 VAL C C 175.850 0.000 1 59 315 15 VAL CA C 61.245 0.058 1 60 315 15 VAL CB C 33.014 0.016 1 61 315 15 VAL N N 127.728 0.016 1 62 316 16 ILE H H 8.993 0.001 1 63 316 16 ILE C C 173.539 0.000 1 64 316 16 ILE CA C 58.504 0.053 1 65 316 16 ILE CB C 41.501 0.006 1 66 316 16 ILE N N 126.002 0.010 1 67 317 17 HIS H H 8.540 0.002 1 68 317 17 HIS C C 175.030 0.000 1 69 317 17 HIS CA C 54.597 0.049 1 70 317 17 HIS CB C 30.693 0.034 1 71 317 17 HIS N N 125.268 0.010 1 72 318 18 ARG H H 8.810 0.001 1 73 318 18 ARG C C 176.039 0.000 1 74 318 18 ARG CA C 57.689 0.032 1 75 318 18 ARG CB C 31.787 0.213 1 76 318 18 ARG N N 124.939 0.021 1 77 319 19 GLY H H 7.787 0.001 1 78 319 19 GLY CA C 44.612 0.000 1 79 319 19 GLY N N 112.669 0.009 1 80 321 21 THR C C 174.657 0.000 1 81 321 21 THR CA C 65.006 4.198 1 82 321 21 THR CB C 0.000 0.000 1 83 322 22 GLY H H 7.774 0.002 1 84 322 22 GLY CA C 44.969 0.000 1 85 322 22 GLY N N 109.390 0.038 1 86 323 23 LEU C C 176.969 0.000 1 87 323 23 LEU CA C 55.559 0.000 1 88 323 23 LEU CB C 42.660 0.000 1 89 324 24 GLY H H 8.448 0.003 1 90 324 24 GLY C C 175.356 0.000 1 91 324 24 GLY CA C 46.246 0.022 1 92 324 24 GLY N N 102.599 0.014 1 93 325 25 PHE H H 7.171 0.000 1 94 325 25 PHE C C 172.518 0.000 1 95 325 25 PHE CA C 56.190 0.012 1 96 325 25 PHE CB C 41.382 0.011 1 97 325 25 PHE N N 114.856 0.005 1 98 326 26 ASN H H 8.758 0.001 1 99 326 26 ASN HD21 H 7.341 0.000 1 100 326 26 ASN HD22 H 6.813 0.000 1 101 326 26 ASN C C 174.627 0.000 1 102 326 26 ASN CA C 51.206 0.029 1 103 326 26 ASN CB C 41.576 0.184 1 104 326 26 ASN N N 118.932 0.013 1 105 326 26 ASN ND2 N 111.044 0.018 1 106 327 27 ILE H H 8.387 0.001 1 107 327 27 ILE C C 175.827 0.000 1 108 327 27 ILE CA C 76.513 24.881 1 109 327 27 ILE CB C 43.035 0.025 1 110 327 27 ILE N N 111.701 0.004 1 111 328 28 VAL H H 9.194 0.000 1 112 328 28 VAL C C 173.513 0.000 1 113 328 28 VAL CA C 59.591 0.039 1 114 328 28 VAL CB C 36.428 0.010 1 115 328 28 VAL N N 116.300 0.013 1 116 329 29 GLY H H 8.365 0.002 1 117 329 29 GLY C C 175.314 0.000 1 118 329 29 GLY CA C 44.220 0.039 1 119 329 29 GLY N N 107.823 0.085 1 120 330 30 GLY H H 8.342 0.002 1 121 330 30 GLY C C 175.333 0.000 1 122 330 30 GLY CA C 45.834 0.030 1 123 330 30 GLY N N 107.368 0.012 1 124 331 31 GLU H H 9.107 0.001 1 125 331 31 GLU C C 176.933 0.000 1 126 331 31 GLU CA C 56.755 0.045 1 127 331 31 GLU CB C 23.276 10.017 1 128 331 31 GLU N N 122.667 0.010 1 129 332 32 ASP H H 9.239 0.000 1 130 332 32 ASP C C 176.499 0.000 1 131 332 32 ASP CA C 54.846 0.044 1 132 332 32 ASP CB C 40.718 0.002 1 133 332 32 ASP N N 121.651 0.004 1 134 333 33 GLY H H 8.421 0.002 1 135 333 33 GLY C C 175.469 0.000 1 136 333 33 GLY CA C 46.352 0.007 1 137 333 33 GLY N N 107.287 0.006 1 138 334 34 GLU H H 8.566 0.001 1 139 334 34 GLU C C 176.473 0.000 1 140 334 34 GLU CA C 57.398 0.049 1 141 334 34 GLU CB C 30.035 0.025 1 142 334 34 GLU N N 118.990 0.010 1 143 335 35 GLY H H 8.347 0.001 1 144 335 35 GLY C C 171.572 0.000 1 145 335 35 GLY CA C 44.373 0.016 1 146 335 35 GLY N N 108.855 0.003 1 147 336 36 ILE H H 8.438 0.001 1 148 336 36 ILE C C 174.828 0.000 1 149 336 36 ILE CA C 57.073 0.005 1 150 336 36 ILE CB C 36.930 0.058 1 151 336 36 ILE N N 119.455 0.004 1 152 337 37 PHE H H 9.003 0.001 1 153 337 37 PHE C C 175.680 0.000 1 154 337 37 PHE CA C 55.255 0.010 1 155 337 37 PHE CB C 44.286 0.024 1 156 337 37 PHE N N 123.875 0.013 1 157 338 38 ILE H H 8.930 0.001 1 158 338 38 ILE C C 175.317 0.000 1 159 338 38 ILE CA C 61.302 0.015 1 160 338 38 ILE CB C 36.715 0.016 1 161 338 38 ILE N N 120.156 0.028 1 162 339 39 SER H H 8.675 0.001 1 163 339 39 SER C C 175.448 0.000 1 164 339 39 SER CA C 57.246 0.081 1 165 339 39 SER CB C 65.718 0.008 1 166 339 39 SER N N 121.146 0.044 1 167 340 40 PHE H H 7.199 0.000 1 168 340 40 PHE C C 172.912 0.000 1 169 340 40 PHE CA C 58.624 0.221 1 170 340 40 PHE CB C 43.047 0.108 1 171 340 40 PHE N N 121.508 0.011 1 172 341 41 ILE H H 7.988 0.001 1 173 341 41 ILE C C 173.674 0.000 1 174 341 41 ILE CA C 59.051 0.065 1 175 341 41 ILE CB C 38.799 0.009 1 176 341 41 ILE N N 127.796 0.002 1 177 342 42 LEU H H 7.481 0.001 1 178 342 42 LEU C C 177.098 0.000 1 179 342 42 LEU CA C 55.061 0.021 1 180 342 42 LEU CB C 42.801 0.001 1 181 342 42 LEU N N 127.495 0.007 1 182 343 43 ALA H H 8.957 0.002 1 183 343 43 ALA C C 179.144 0.000 1 184 343 43 ALA CA C 53.714 0.054 1 185 343 43 ALA CB C 17.793 0.000 1 186 343 43 ALA N N 134.662 0.018 1 187 344 44 GLY H H 10.561 0.001 1 188 344 44 GLY C C 174.394 0.000 1 189 344 44 GLY CA C 45.354 0.000 1 190 344 44 GLY N N 114.222 0.005 1 191 345 45 GLY H H 7.701 0.001 1 192 345 45 GLY C C 171.750 0.000 1 193 345 45 GLY CA C 45.248 0.000 1 194 345 45 GLY N N 106.335 0.004 1 195 346 46 PRO C C 179.132 0.000 1 196 346 46 PRO CA C 65.791 0.000 1 197 346 46 PRO CB C 32.465 0.000 1 198 347 47 ALA H H 7.497 0.001 1 199 347 47 ALA C C 179.448 0.000 1 200 347 47 ALA CA C 54.419 0.053 1 201 347 47 ALA CB C 19.130 0.005 1 202 347 47 ALA N N 118.122 0.006 1 203 348 48 ASP H H 8.809 0.002 1 204 348 48 ASP C C 177.711 0.000 1 205 348 48 ASP CA C 56.749 0.024 1 206 348 48 ASP CB C 42.797 0.002 1 207 348 48 ASP N N 123.779 0.026 1 208 349 49 LEU H H 8.263 0.002 1 209 349 49 LEU C C 179.320 0.000 1 210 349 49 LEU CA C 57.062 0.040 1 211 349 49 LEU CB C 41.603 0.139 1 212 349 49 LEU N N 117.519 0.035 1 213 350 50 SER H H 7.731 0.002 1 214 350 50 SER C C 176.256 0.000 1 215 350 50 SER CA C 59.891 0.123 1 216 350 50 SER CB C 63.216 0.033 1 217 350 50 SER N N 112.741 0.019 1 218 351 51 GLY H H 7.536 0.001 1 219 351 51 GLY C C 174.852 0.000 1 220 351 51 GLY CA C 46.578 0.037 1 221 351 51 GLY N N 107.859 0.029 1 222 352 52 GLU H H 7.767 0.002 1 223 352 52 GLU C C 176.107 0.000 1 224 352 52 GLU CA C 57.657 0.015 1 225 352 52 GLU CB C 33.016 0.001 1 226 352 52 GLU N N 118.070 0.058 1 227 353 53 LEU H H 7.918 0.001 1 228 353 53 LEU C C 175.356 0.000 1 229 353 53 LEU CA C 54.044 0.020 1 230 353 53 LEU CB C 45.057 0.005 1 231 353 53 LEU N N 119.827 0.004 1 232 354 54 ARG H H 9.298 0.003 1 233 354 54 ARG C C 174.820 0.000 1 234 354 54 ARG CA C 53.731 0.031 1 235 354 54 ARG CB C 33.770 0.107 1 236 354 54 ARG N N 121.534 0.021 1 237 355 55 LYS H H 8.176 0.001 1 238 355 55 LYS C C 177.290 0.000 1 239 355 55 LYS CA C 57.341 0.061 1 240 355 55 LYS CB C 31.902 0.003 1 241 355 55 LYS N N 120.469 0.011 1 242 356 56 GLY H H 8.442 0.001 1 243 356 56 GLY C C 173.066 0.000 1 244 356 56 GLY CA C 45.088 0.038 1 245 356 56 GLY N N 114.810 0.013 1 246 357 57 ASP H H 7.844 0.001 1 247 357 57 ASP C C 176.087 0.000 1 248 357 57 ASP CA C 55.582 0.051 1 249 357 57 ASP CB C 42.195 0.025 1 250 357 57 ASP N N 119.127 0.009 1 251 358 58 GLN H H 9.376 0.001 1 252 358 58 GLN HE21 H 7.441 0.000 1 253 358 58 GLN HE22 H 6.815 0.000 1 254 358 58 GLN C C 176.942 0.000 1 255 358 58 GLN CA C 53.653 0.004 1 256 358 58 GLN CB C 29.289 0.108 1 257 358 58 GLN N N 123.672 0.007 1 258 358 58 GLN NE2 N 108.523 0.003 1 259 359 59 ILE H H 8.530 0.002 1 260 359 59 ILE C C 174.457 0.000 1 261 359 59 ILE CA C 61.202 0.010 1 262 359 59 ILE CB C 37.617 0.001 1 263 359 59 ILE N N 125.274 0.020 1 264 360 60 LEU H H 9.255 0.000 1 265 360 60 LEU C C 177.793 0.000 1 266 360 60 LEU CA C 56.302 0.049 1 267 360 60 LEU CB C 41.322 0.043 1 268 360 60 LEU N N 128.398 0.003 1 269 361 61 SER H H 7.593 0.001 1 270 361 61 SER C C 173.004 0.000 1 271 361 61 SER CA C 57.111 0.021 1 272 361 61 SER CB C 65.104 0.016 1 273 361 61 SER N N 108.991 0.011 1 274 362 62 VAL H H 8.004 0.000 1 275 362 62 VAL C C 174.431 0.000 1 276 362 62 VAL CA C 60.221 0.019 1 277 362 62 VAL CB C 34.998 0.041 1 278 362 62 VAL N N 118.564 0.006 1 279 363 63 ASN H H 9.855 0.001 1 280 363 63 ASN HD21 H 7.776 0.000 1 281 363 63 ASN HD22 H 6.820 0.000 1 282 363 63 ASN C C 174.874 0.000 1 283 363 63 ASN CA C 53.972 0.087 1 284 363 63 ASN CB C 36.243 0.015 1 285 363 63 ASN N N 129.136 0.015 1 286 363 63 ASN ND2 N 111.322 0.002 1 287 364 64 GLY H H 8.499 0.002 1 288 364 64 GLY C C 173.850 0.000 1 289 364 64 GLY CA C 45.232 0.012 1 290 364 64 GLY N N 102.638 0.005 1 291 365 65 VAL H H 8.231 0.001 1 292 365 65 VAL C C 175.113 0.000 1 293 365 65 VAL CA C 62.637 0.009 1 294 365 65 VAL CB C 31.697 0.088 1 295 365 65 VAL N N 124.352 0.004 1 296 366 66 ASP H H 8.548 0.001 1 297 366 66 ASP C C 176.783 0.000 1 298 366 66 ASP CA C 54.995 0.080 1 299 366 66 ASP CB C 41.523 0.026 1 300 366 66 ASP N N 127.615 0.004 1 301 367 67 LEU H H 8.863 0.001 1 302 367 67 LEU C C 179.063 0.000 1 303 367 67 LEU CA C 53.084 0.095 1 304 367 67 LEU CB C 43.144 0.013 1 305 367 67 LEU N N 127.627 0.028 1 306 368 68 ARG H H 8.741 0.001 1 307 368 68 ARG C C 177.130 0.000 1 308 368 68 ARG CA C 60.922 0.012 1 309 368 68 ARG CB C 30.140 0.022 1 310 368 68 ARG N N 124.844 0.004 1 311 369 69 ASN H H 8.485 0.002 1 312 369 69 ASN HD21 H 7.584 0.000 1 313 369 69 ASN HD22 H 6.799 0.000 1 314 369 69 ASN C C 174.612 0.000 1 315 369 69 ASN CA C 51.774 0.060 1 316 369 69 ASN CB C 39.459 0.022 1 317 369 69 ASN N N 114.022 0.031 1 318 369 69 ASN ND2 N 112.037 0.008 1 319 370 70 ALA H H 6.797 0.001 1 320 370 70 ALA C C 176.967 0.000 1 321 370 70 ALA CA C 52.020 0.015 1 322 370 70 ALA CB C 21.062 0.003 1 323 370 70 ALA N N 122.337 0.017 1 324 371 71 SER H H 8.222 0.001 1 325 371 71 SER C C 175.277 0.000 1 326 371 71 SER CA C 56.441 0.025 1 327 371 71 SER CB C 65.384 0.027 1 328 371 71 SER N N 114.234 0.004 1 329 372 72 HIS H H 8.974 0.003 1 330 372 72 HIS C C 177.142 0.000 1 331 372 72 HIS CA C 61.565 0.075 1 332 372 72 HIS CB C 29.881 0.065 1 333 372 72 HIS N N 121.654 0.014 1 334 373 73 GLU H H 8.631 0.001 1 335 373 73 GLU C C 178.836 0.000 1 336 373 73 GLU CA C 59.490 0.015 1 337 373 73 GLU CB C 29.751 0.000 1 338 373 73 GLU N N 117.298 0.012 1 339 374 74 GLN H H 7.696 0.001 1 340 374 74 GLN HE21 H 7.487 0.000 1 341 374 74 GLN HE22 H 6.856 0.000 1 342 374 74 GLN C C 179.626 0.000 1 343 374 74 GLN CA C 58.689 0.105 1 344 374 74 GLN CB C 28.749 0.170 1 345 374 74 GLN N N 117.414 0.040 1 346 374 74 GLN NE2 N 111.350 0.010 1 347 375 75 ALA H H 8.366 0.002 1 348 375 75 ALA C C 177.903 0.000 1 349 375 75 ALA CA C 54.918 0.066 1 350 375 75 ALA CB C 19.501 0.000 1 351 375 75 ALA N N 122.513 0.033 1 352 376 76 ALA H H 8.651 0.002 1 353 376 76 ALA C C 181.611 0.000 1 354 376 76 ALA CA C 55.346 0.056 1 355 376 76 ALA CB C 17.789 0.003 1 356 376 76 ALA N N 120.399 0.063 1 357 377 77 ILE H H 8.076 0.002 1 358 377 77 ILE C C 177.416 0.000 1 359 377 77 ILE CA C 64.622 0.001 1 360 377 77 ILE CB C 38.194 0.002 1 361 377 77 ILE N N 120.003 0.005 1 362 378 78 ALA H H 7.870 0.000 1 363 378 78 ALA C C 181.054 0.000 1 364 378 78 ALA CA C 55.035 0.004 1 365 378 78 ALA CB C 17.782 0.023 1 366 378 78 ALA N N 122.833 0.016 1 367 379 79 LEU H H 8.233 0.001 1 368 379 79 LEU C C 178.726 0.000 1 369 379 79 LEU CA C 58.071 0.070 1 370 379 79 LEU CB C 41.506 0.025 1 371 379 79 LEU N N 116.165 0.014 1 372 380 80 LYS H H 7.967 0.001 1 373 380 80 LYS C C 178.441 0.000 1 374 380 80 LYS CA C 59.242 0.065 1 375 380 80 LYS CB C 32.596 0.004 1 376 380 80 LYS N N 121.311 0.014 1 377 381 81 ASN H H 7.985 0.002 1 378 381 81 ASN HD21 H 7.486 0.000 1 379 381 81 ASN HD22 H 6.946 0.000 1 380 381 81 ASN C C 175.686 0.000 1 381 381 81 ASN CA C 53.375 0.015 1 382 381 81 ASN CB C 38.410 0.001 1 383 381 81 ASN N N 115.436 0.004 1 384 381 81 ASN ND2 N 111.754 0.010 1 385 382 82 ALA H H 6.967 0.001 1 386 382 82 ALA C C 176.127 0.000 1 387 382 82 ALA CA C 53.424 0.003 1 388 382 82 ALA CB C 20.299 0.001 1 389 382 82 ALA N N 120.618 0.009 1 390 383 83 GLY H H 7.975 0.001 1 391 383 83 GLY C C 174.939 0.000 1 392 383 83 GLY CA C 44.402 0.000 1 393 383 83 GLY N N 104.232 0.006 1 394 384 84 GLN HE21 H 7.546 0.000 1 395 384 84 GLN HE22 H 6.944 0.000 1 396 384 84 GLN C C 175.869 0.000 1 397 384 84 GLN CA C 58.378 0.000 1 398 384 84 GLN CB C 29.619 0.000 1 399 384 84 GLN NE2 N 112.165 0.028 1 400 385 85 THR H H 7.834 0.000 1 401 385 85 THR C C 173.505 0.000 1 402 385 85 THR CA C 62.251 0.087 1 403 385 85 THR CB C 69.544 0.039 1 404 385 85 THR N N 115.017 0.010 1 405 386 86 VAL H H 9.127 0.002 1 406 386 86 VAL C C 173.893 0.000 1 407 386 86 VAL CA C 61.651 0.117 1 408 386 86 VAL CB C 33.716 0.015 1 409 386 86 VAL N N 128.749 0.026 1 410 387 87 THR H H 9.124 0.000 1 411 387 87 THR C C 174.632 0.000 1 412 387 87 THR CA C 62.109 0.064 1 413 387 87 THR CB C 68.422 0.000 1 414 387 87 THR N N 123.603 0.007 1 415 388 88 ILE H H 9.900 0.001 1 416 388 88 ILE C C 174.608 0.000 1 417 388 88 ILE CA C 59.459 0.001 1 418 388 88 ILE CB C 41.936 0.001 1 419 388 88 ILE N N 132.888 0.002 1 420 389 89 ILE H H 7.844 0.001 1 421 389 89 ILE C C 175.041 0.000 1 422 389 89 ILE CA C 59.243 0.020 1 423 389 89 ILE CB C 35.758 0.008 1 424 389 89 ILE N N 125.496 0.008 1 425 390 90 ALA H H 8.950 0.002 1 426 390 90 ALA C C 175.206 0.000 1 427 390 90 ALA CA C 49.349 0.001 1 428 390 90 ALA CB C 23.175 0.001 1 429 390 90 ALA N N 130.528 0.021 1 430 391 91 GLN H H 8.843 0.002 1 431 391 91 GLN HE21 H 7.660 0.000 1 432 391 91 GLN HE22 H 6.887 0.000 1 433 391 91 GLN C C 173.692 0.000 1 434 391 91 GLN CA C 54.681 0.017 1 435 391 91 GLN CB C 32.715 0.011 1 436 391 91 GLN N N 119.325 0.015 1 437 391 91 GLN NE2 N 109.814 0.001 1 438 392 92 TYR H H 9.120 0.001 1 439 392 92 TYR C C 175.043 0.000 1 440 392 92 TYR CA C 59.669 0.090 1 441 392 92 TYR CB C 38.226 0.044 1 442 392 92 TYR N N 131.005 0.016 1 443 393 93 LYS H H 7.849 0.002 1 444 393 93 LYS C C 172.693 0.000 1 445 393 93 LYS CA C 54.352 0.000 1 446 393 93 LYS CB C 34.995 0.000 1 447 393 93 LYS N N 129.487 0.004 1 448 394 94 PRO C C 179.360 0.000 1 449 394 94 PRO CA C 65.030 0.000 1 450 394 94 PRO CB C 30.842 0.000 1 451 395 95 GLU H H 8.741 0.003 1 452 395 95 GLU C C 179.344 0.000 1 453 395 95 GLU CA C 60.186 0.012 1 454 395 95 GLU CB C 27.724 0.055 1 455 395 95 GLU N N 119.888 0.010 1 456 396 96 GLU H H 8.392 0.002 1 457 396 96 GLU C C 178.382 0.000 1 458 396 96 GLU CA C 59.587 0.062 1 459 396 96 GLU CB C 29.405 0.105 1 460 396 96 GLU N N 122.335 0.022 1 461 397 97 TYR H H 8.271 0.001 1 462 397 97 TYR C C 176.229 0.000 1 463 397 97 TYR CA C 59.904 0.075 1 464 397 97 TYR CB C 38.876 0.018 1 465 397 97 TYR N N 119.011 0.015 1 466 398 98 SER H H 7.542 0.002 1 467 398 98 SER C C 175.720 0.000 1 468 398 98 SER CA C 61.166 0.013 1 469 398 98 SER CB C 62.863 0.017 1 470 398 98 SER N N 112.133 0.013 1 471 399 99 ARG H H 7.009 0.000 1 472 399 99 ARG C C 177.324 0.000 1 473 399 99 ARG CA C 58.186 0.036 1 474 399 99 ARG CB C 29.550 0.002 1 475 399 99 ARG N N 120.279 0.020 1 476 400 100 PHE H H 7.773 0.002 1 477 400 100 PHE C C 176.301 0.000 1 478 400 100 PHE CA C 59.014 0.076 1 479 400 100 PHE CB C 38.438 0.010 1 480 400 100 PHE N N 117.747 0.059 1 481 401 101 GLU H H 7.305 0.001 1 482 401 101 GLU C C 175.460 0.000 1 483 401 101 GLU CA C 56.478 0.003 1 484 401 101 GLU CB C 30.517 0.007 1 485 401 101 GLU N N 119.455 0.009 1 486 402 102 ALA H H 7.809 0.001 1 487 402 102 ALA C C 176.585 0.000 1 488 402 102 ALA CA C 52.441 0.016 1 489 402 102 ALA CB C 19.082 0.006 1 490 402 102 ALA N N 124.795 0.003 1 491 403 103 LYS H H 7.737 0.001 1 492 403 103 LYS CA C 57.659 0.000 1 493 403 103 LYS CB C 33.708 0.000 1 494 403 103 LYS N N 126.182 0.014 1 stop_ save_