data_30307 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Impact of IR active probes on PDZ3 and its ligand binding studied by NMR and X-ray crystallography ; _BMRB_accession_number 30307 _BMRB_flat_file_name bmr30307.str _Entry_type original _Submission_date 2017-06-19 _Accession_date 2017-12-06 _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 Lehner F. . . 2 Kudlinzki D. . . 3 Schwalbe H. . . 4 Silvers R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 510 "13C chemical shifts" 313 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-12-08 original BMRB . stop_ _Original_release_date 2017-12-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Impact of Azidohomoalanine Incorporation on Protein Structure and Ligand Binding. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28950050 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lehner F. . . 2 Kudlinzki D. . . 3 Richter C. . . 4 Muller-Werkmeister H. M. . 5 Eberl K. B. . 6 Bredenbeck J. . . 7 Schwalbe H. . . 8 Silvers R. . . stop_ _Journal_abbreviation Chembiochem _Journal_volume 18 _Journal_issue 23 _Journal_ISSN 1439-7633 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2340 _Page_last 2350 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Disks large homolog 4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 11006.229 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; FLGEEDIPREPRRIVIHRGS TGLGFNIIGGEDGEGIFISF XLAGGPADLSGELRKGDQIL SVNGVDLRNASHEQAAIALK NAGQTVTIIAQYKPEEYSRF EA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 301 PHE 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 ILE 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 AZH 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 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_AZH _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common AZIDOHOMOALANINE _BMRB_code AZH _PDB_code AZH _Standard_residue_derivative . _Molecular_mass 145.140 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? ND ND N . 0 . ? NE NE N . 1 . ? NZ NZ N . 0 . ? C C C . 0 . ? O O O . 0 . ? OX0 OX0 O . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HB1C HB1C H . 0 . ? HB2C HB2C H . 0 . ? HG1C HG1C H . 0 . ? HG2C HG2C H . 0 . ? HZ HZ H . 0 . ? HX0 HX0 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING CA CB ? ? SING CA C ? ? SING CB CG ? ? SING CG ND ? ? DOUB ND NE ? ? DOUB NE NZ ? ? DOUB C O ? ? SING C OX0 ? ? SING N HN1 ? ? SING N HN2 ? ? SING CA HA ? ? SING CB HB1C ? ? SING CB HB2C ? ? SING CG HG1C ? ? SING CG HG2C ? ? SING NZ HZ ? ? SING OX0 HX0 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Rat 10116 Eukaryota Metazoa Rattus norvegicus 'Dlg4, Dlgh4, Psd95' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity_1 'recombinant technology' . . . . B834 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-98% 13C; U-98% 15N] PDZ3, 50 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guentert, P.' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _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_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 800 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _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_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_13C-15N_df-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-15N df-NOESY' _Sample_label $sample_1 save_ save_3D_15N_edited_13C-15N_df-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N edited 13C-15N df-NOESY' _Sample_label $sample_1 save_ save_3D_13C_edited_13C-15N_df-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C edited 13C-15N df-NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCCONH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCCONH' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 13C-15N df-NOESY' '3D 15N edited 13C-15N df-NOESY' '3D 13C edited 13C-15N df-NOESY' '3D HNCACB' '3D HCCCONH' '3D HNHA' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 1 303 3 GLY HA2 H 4.022 0.010 . 2 303 3 GLY HA3 H 4.022 0.010 . 3 303 3 GLY C C 174.774 0.000 . 4 304 4 GLU H H 8.770 0.006 . 5 304 4 GLU HA H 4.203 0.004 . 6 304 4 GLU HB2 H 2.093 0.003 . 7 304 4 GLU HB3 H 1.987 0.004 . 8 304 4 GLU HG2 H 2.294 0.016 . 9 304 4 GLU HG3 H 2.294 0.016 . 10 304 4 GLU C C 177.226 0.000 . 11 304 4 GLU N N 121.342 0.045 . 12 305 5 GLU H H 8.689 0.005 . 13 305 5 GLU HA H 4.255 0.005 . 14 305 5 GLU HB2 H 2.066 0.003 . 15 305 5 GLU HB3 H 1.953 0.008 . 16 305 5 GLU HG2 H 2.276 0.006 . 17 305 5 GLU HG3 H 2.276 0.006 . 18 305 5 GLU C C 176.295 0.000 . 19 305 5 GLU CA C 57.096 0.051 . 20 305 5 GLU CB C 29.923 0.026 . 21 305 5 GLU CG C 36.208 0.003 . 22 305 5 GLU N N 120.499 0.068 . 23 306 6 ASP H H 8.201 0.009 . 24 306 6 ASP HA H 4.629 0.003 . 25 306 6 ASP HB2 H 2.710 0.003 . 26 306 6 ASP HB3 H 2.568 0.005 . 27 306 6 ASP C C 175.738 0.000 . 28 306 6 ASP CA C 54.181 0.032 . 29 306 6 ASP CB C 41.103 0.028 . 30 306 6 ASP N N 120.805 0.064 . 31 307 7 ILE H H 7.780 0.006 . 32 307 7 ILE HA H 4.309 0.007 . 33 307 7 ILE HB H 1.607 0.007 . 34 307 7 ILE HG12 H 1.311 0.002 . 35 307 7 ILE HG13 H 1.311 0.002 . 36 307 7 ILE HG2 H 0.858 0.011 . 37 307 7 ILE HD1 H 0.500 0.012 . 38 307 7 ILE CA C 58.651 0.049 . 39 307 7 ILE CB C 39.082 0.021 . 40 307 7 ILE CD1 C 12.582 0.000 . 41 307 7 ILE N N 123.277 0.039 . 42 308 8 PRO HA H 4.515 0.003 . 43 308 8 PRO HB2 H 1.958 0.008 . 44 308 8 PRO HB3 H 2.529 0.009 . 45 308 8 PRO HG2 H 2.057 0.006 . 46 308 8 PRO HG3 H 2.057 0.006 . 47 308 8 PRO HD2 H 3.966 0.005 . 48 308 8 PRO HD3 H 3.574 0.008 . 49 308 8 PRO C C 177.970 0.000 . 50 308 8 PRO CA C 63.502 0.026 . 51 308 8 PRO CB C 32.784 0.038 . 52 308 8 PRO CG C 27.674 0.025 . 53 308 8 PRO CD C 51.377 0.006 . 54 309 9 ARG H H 8.946 0.005 . 55 309 9 ARG HA H 4.640 0.008 . 56 309 9 ARG HB2 H 2.355 0.005 . 57 309 9 ARG HB3 H 1.909 0.010 . 58 309 9 ARG HD2 H 3.368 0.012 . 59 309 9 ARG HD3 H 3.368 0.012 . 60 309 9 ARG C C 176.776 0.000 . 61 309 9 ARG CA C 55.339 0.072 . 62 309 9 ARG CB C 30.575 0.025 . 63 309 9 ARG CD C 42.777 0.010 . 64 309 9 ARG N N 120.115 0.038 . 65 310 10 GLU H H 7.787 0.005 . 66 310 10 GLU HA H 4.673 0.005 . 67 310 10 GLU HB2 H 2.150 0.008 . 68 310 10 GLU HB3 H 1.960 0.005 . 69 310 10 GLU HG2 H 2.349 0.005 . 70 310 10 GLU HG3 H 2.349 0.005 . 71 310 10 GLU CA C 55.375 0.001 . 72 310 10 GLU CB C 28.246 0.029 . 73 310 10 GLU CG C 36.124 0.000 . 74 310 10 GLU N N 119.873 0.058 . 75 311 11 PRO HA H 4.673 0.010 . 76 311 11 PRO HB2 H 2.056 0.002 . 77 311 11 PRO HB3 H 2.056 0.002 . 78 311 11 PRO HG2 H 1.685 0.004 . 79 311 11 PRO HG3 H 1.882 0.006 . 80 311 11 PRO HD2 H 3.594 0.006 . 81 311 11 PRO HD3 H 3.813 0.006 . 82 311 11 PRO C C 176.123 0.000 . 83 311 11 PRO CA C 63.453 0.014 . 84 311 11 PRO CB C 31.593 0.020 . 85 311 11 PRO CG C 28.151 0.007 . 86 311 11 PRO CD C 50.528 0.009 . 87 312 12 ARG H H 9.411 0.005 . 88 312 12 ARG HA H 4.770 0.014 . 89 312 12 ARG HB2 H 1.771 0.002 . 90 312 12 ARG HB3 H 1.771 0.002 . 91 312 12 ARG HG2 H 1.559 0.010 . 92 312 12 ARG HG3 H 1.718 0.004 . 93 312 12 ARG HD2 H 3.082 0.003 . 94 312 12 ARG HD3 H 3.292 0.007 . 95 312 12 ARG C C 173.034 0.000 . 96 312 12 ARG CG C 25.574 0.031 . 97 312 12 ARG CD C 43.701 0.007 . 98 312 12 ARG N N 122.413 0.046 . 99 313 13 ARG H H 8.440 0.008 . 100 313 13 ARG HA H 4.972 0.003 . 101 313 13 ARG HB2 H 1.736 0.004 . 102 313 13 ARG HB3 H 1.523 0.006 . 103 313 13 ARG HG2 H 1.218 0.012 . 104 313 13 ARG HG3 H 1.285 0.016 . 105 313 13 ARG HD2 H 3.081 0.005 . 106 313 13 ARG HD3 H 3.081 0.005 . 107 313 13 ARG C C 175.597 0.000 . 108 313 13 ARG CA C 55.251 0.006 . 109 313 13 ARG CB C 31.833 0.024 . 110 313 13 ARG CG C 27.831 0.019 . 111 313 13 ARG CD C 43.398 0.013 . 112 313 13 ARG N N 122.265 0.039 . 113 314 14 ILE H H 9.592 0.008 . 114 314 14 ILE HA H 4.334 0.007 . 115 314 14 ILE HB H 1.550 0.012 . 116 314 14 ILE HG2 H 0.759 0.006 . 117 314 14 ILE C C 173.617 0.000 . 118 314 14 ILE CA C 61.003 0.009 . 119 314 14 ILE CB C 42.772 0.005 . 120 314 14 ILE CG2 C 19.665 0.010 . 121 314 14 ILE N N 130.915 0.061 . 122 315 15 VAL H H 8.665 0.012 . 123 315 15 VAL HA H 4.890 0.006 . 124 315 15 VAL HB H 1.818 0.003 . 125 315 15 VAL HG1 H 0.859 0.005 . 126 315 15 VAL HG2 H 0.559 0.011 . 127 315 15 VAL C C 175.877 0.000 . 128 315 15 VAL CA C 61.438 0.042 . 129 315 15 VAL CB C 32.947 0.021 . 130 315 15 VAL CG1 C 20.909 0.015 . 131 315 15 VAL N N 127.416 0.054 . 132 316 16 ILE H H 9.101 0.006 . 133 316 16 ILE HA H 4.493 0.004 . 134 316 16 ILE HB H 1.705 0.011 . 135 316 16 ILE HG12 H 1.117 0.008 . 136 316 16 ILE HG13 H 1.117 0.008 . 137 316 16 ILE HG2 H 1.344 0.067 . 138 316 16 ILE HD1 H 0.848 0.013 . 139 316 16 ILE C C 173.775 0.000 . 140 316 16 ILE CA C 58.910 0.083 . 141 316 16 ILE CB C 41.505 0.076 . 142 316 16 ILE CD1 C 18.266 0.017 . 143 316 16 ILE N N 126.278 0.053 . 144 317 17 HIS H H 8.665 0.007 . 145 317 17 HIS HA H 5.271 0.007 . 146 317 17 HIS HB2 H 3.006 0.032 . 147 317 17 HIS HB3 H 3.087 0.007 . 148 317 17 HIS HD2 H 7.080 0.000 . 149 317 17 HIS C C 174.939 0.000 . 150 317 17 HIS CA C 54.546 0.011 . 151 317 17 HIS CB C 30.342 0.003 . 152 317 17 HIS N N 124.788 0.096 . 153 318 18 ARG H H 8.844 0.005 . 154 318 18 ARG HA H 3.838 0.005 . 155 318 18 ARG HB2 H 1.771 0.016 . 156 318 18 ARG HB3 H 1.771 0.016 . 157 318 18 ARG HG2 H 1.352 0.008 . 158 318 18 ARG HG3 H 1.352 0.008 . 159 318 18 ARG HD2 H 3.109 0.003 . 160 318 18 ARG HD3 H 3.109 0.003 . 161 318 18 ARG C C 176.125 0.000 . 162 318 18 ARG CA C 57.657 0.042 . 163 318 18 ARG CB C 31.751 0.024 . 164 318 18 ARG N N 125.367 0.053 . 165 319 19 GLY H H 7.913 0.031 . 166 319 19 GLY HA2 H 3.963 0.005 . 167 319 19 GLY HA3 H 4.568 0.002 . 168 319 19 GLY CA C 44.779 0.020 . 169 319 19 GLY N N 112.915 0.047 . 170 321 21 THR HA H 4.519 0.016 . 171 321 21 THR HB H 4.472 0.000 . 172 321 21 THR HG2 H 1.199 0.003 . 173 321 21 THR C C 174.694 0.000 . 174 321 21 THR CA C 60.991 0.000 . 175 321 21 THR CB C 69.203 0.028 . 176 321 21 THR CG2 C 21.527 0.062 . 177 322 22 GLY H H 7.819 0.014 . 178 322 22 GLY HA2 H 3.743 0.005 . 179 322 22 GLY HA3 H 4.429 0.009 . 180 322 22 GLY CA C 45.025 0.017 . 181 322 22 GLY N N 109.407 0.042 . 182 323 23 LEU HA H 4.104 0.006 . 183 323 23 LEU HB2 H 1.307 0.012 . 184 323 23 LEU HB3 H 1.307 0.012 . 185 323 23 LEU HG H 1.220 0.006 . 186 323 23 LEU HD1 H 0.719 0.027 . 187 323 23 LEU HD2 H 0.826 0.014 . 188 323 23 LEU C C 177.020 0.000 . 189 323 23 LEU CA C 55.853 0.023 . 190 323 23 LEU CB C 42.551 0.045 . 191 324 24 GLY H H 8.449 0.007 . 192 324 24 GLY HA2 H 3.763 0.007 . 193 324 24 GLY HA3 H 4.263 0.004 . 194 324 24 GLY C C 174.533 0.000 . 195 324 24 GLY CA C 45.875 0.019 . 196 324 24 GLY N N 102.652 0.081 . 197 325 25 PHE H H 7.048 0.027 . 198 325 25 PHE HA H 5.442 0.015 . 199 325 25 PHE HB2 H 3.125 0.009 . 200 325 25 PHE HB3 H 3.419 0.020 . 201 325 25 PHE HD1 H 6.797 0.003 . 202 325 25 PHE HD2 H 6.797 0.003 . 203 325 25 PHE HE1 H 6.851 0.005 . 204 325 25 PHE HE2 H 6.851 0.005 . 205 325 25 PHE C C 173.097 0.000 . 206 325 25 PHE CA C 56.046 0.082 . 207 325 25 PHE CB C 41.325 0.101 . 208 325 25 PHE N N 114.105 0.058 . 209 326 26 ASN H H 8.689 0.006 . 210 326 26 ASN HA H 5.302 0.006 . 211 326 26 ASN HB2 H 2.704 0.024 . 212 326 26 ASN HB3 H 3.029 0.012 . 213 326 26 ASN C C 174.699 0.000 . 214 326 26 ASN CA C 51.243 0.021 . 215 326 26 ASN CB C 41.354 0.020 . 216 326 26 ASN N N 118.509 0.057 . 217 327 27 ILE H H 8.390 0.010 . 218 327 27 ILE HA H 5.831 0.005 . 219 327 27 ILE HB H 1.764 0.009 . 220 327 27 ILE HD1 H 0.851 0.012 . 221 327 27 ILE C C 175.373 0.000 . 222 327 27 ILE CA C 58.910 0.030 . 223 327 27 ILE CB C 42.947 0.022 . 224 327 27 ILE CD1 C 13.236 0.000 . 225 327 27 ILE N N 111.915 0.034 . 226 328 28 ILE H H 9.380 0.014 . 227 328 28 ILE HA H 4.613 0.013 . 228 328 28 ILE HB H 1.707 0.006 . 229 328 28 ILE HG12 H 1.372 0.007 . 230 328 28 ILE HG13 H 0.982 0.012 . 231 328 28 ILE HG2 H 0.970 0.841 . 232 328 28 ILE HD1 H 0.590 0.021 . 233 328 28 ILE C C 172.706 0.000 . 234 328 28 ILE CA C 59.766 0.017 . 235 328 28 ILE CB C 43.237 0.009 . 236 328 28 ILE CG1 C 28.145 0.019 . 237 328 28 ILE CG2 C 14.731 0.013 . 238 328 28 ILE CD1 C 12.948 0.006 . 239 328 28 ILE N N 120.290 0.041 . 240 329 29 GLY H H 8.082 0.014 . 241 329 29 GLY HA2 H 4.205 0.015 . 242 329 29 GLY HA3 H 5.074 0.055 . 243 329 29 GLY C C 175.373 0.000 . 244 329 29 GLY CA C 44.157 0.008 . 245 329 29 GLY N N 109.485 0.091 . 246 330 30 GLY H H 8.382 0.011 . 247 330 30 GLY HA2 H 4.090 0.085 . 248 330 30 GLY HA3 H 4.170 0.062 . 249 330 30 GLY C C 175.507 0.000 . 250 330 30 GLY CA C 46.002 0.018 . 251 330 30 GLY N N 107.479 0.041 . 252 331 31 GLU H H 9.176 0.007 . 253 331 31 GLU HA H 4.469 0.007 . 254 331 31 GLU HB2 H 2.020 0.007 . 255 331 31 GLU HB3 H 2.115 0.011 . 256 331 31 GLU HG2 H 2.321 0.030 . 257 331 31 GLU HG3 H 2.321 0.030 . 258 331 31 GLU C C 177.123 0.000 . 259 331 31 GLU CA C 57.099 0.038 . 260 331 31 GLU CB C 30.184 0.014 . 261 331 31 GLU CG C 36.618 0.005 . 262 331 31 GLU N N 122.855 0.035 . 263 332 32 ASP H H 9.268 0.010 . 264 332 32 ASP HA H 4.554 0.005 . 265 332 32 ASP HB2 H 2.605 0.005 . 266 332 32 ASP HB3 H 2.824 0.009 . 267 332 32 ASP C C 176.606 0.000 . 268 332 32 ASP CA C 54.768 0.030 . 269 332 32 ASP CB C 40.753 0.011 . 270 332 32 ASP N N 121.375 0.091 . 271 333 33 GLY H H 8.422 0.008 . 272 333 33 GLY HA2 H 3.780 0.005 . 273 333 33 GLY HA3 H 4.039 0.005 . 274 333 33 GLY CA C 46.435 0.038 . 275 333 33 GLY N N 107.473 0.036 . 276 334 34 GLU H H 8.742 0.012 . 277 334 34 GLU HA H 4.393 0.003 . 278 334 34 GLU HB2 H 2.267 0.021 . 279 334 34 GLU HB3 H 2.267 0.021 . 280 334 34 GLU HG2 H 2.509 0.009 . 281 334 34 GLU HG3 H 2.509 0.009 . 282 334 34 GLU C C 176.570 0.000 . 283 334 34 GLU CA C 57.392 0.048 . 284 334 34 GLU CB C 29.920 0.028 . 285 334 34 GLU CG C 36.304 0.012 . 286 334 34 GLU N N 119.195 0.041 . 287 335 35 GLY H H 8.377 0.110 . 288 335 35 GLY HA2 H 4.373 0.013 . 289 335 35 GLY HA3 H 3.649 0.005 . 290 335 35 GLY C C 171.743 0.000 . 291 335 35 GLY CA C 44.440 0.012 . 292 335 35 GLY N N 108.964 0.062 . 293 336 36 ILE H H 8.568 0.011 . 294 336 36 ILE HA H 4.773 0.016 . 295 336 36 ILE HB H 2.041 0.009 . 296 336 36 ILE HG12 H 1.696 0.005 . 297 336 36 ILE HG13 H 1.110 0.046 . 298 336 36 ILE HG2 H 0.700 0.005 . 299 336 36 ILE HD1 H 0.518 0.015 . 300 336 36 ILE C C 174.880 0.000 . 301 336 36 ILE CA C 57.478 0.011 . 302 336 36 ILE CB C 37.057 0.056 . 303 336 36 ILE CG2 C 18.290 0.018 . 304 336 36 ILE CD1 C 9.306 0.011 . 305 336 36 ILE N N 119.536 0.063 . 306 337 37 PHE H H 9.112 0.006 . 307 337 37 PHE HA H 5.607 0.015 . 308 337 37 PHE HB2 H 2.659 0.021 . 309 337 37 PHE HB3 H 2.812 0.006 . 310 337 37 PHE HD1 H 7.076 0.001 . 311 337 37 PHE HD2 H 7.076 0.001 . 312 337 37 PHE HE1 H 7.064 0.002 . 313 337 37 PHE HE2 H 7.064 0.002 . 314 337 37 PHE CA C 55.368 0.041 . 315 337 37 PHE CB C 44.077 0.027 . 316 337 37 PHE CE1 C 132.420 0.002 . 317 337 37 PHE N N 123.983 0.027 . 318 338 38 ILE H H 8.953 0.014 . 319 338 38 ILE HA H 4.393 0.023 . 320 338 38 ILE HB H 2.085 0.012 . 321 338 38 ILE HG2 H 0.657 0.007 . 322 338 38 ILE HD1 H 0.146 0.017 . 323 338 38 ILE CA C 62.007 0.274 . 324 338 38 ILE CB C 36.882 0.070 . 325 338 38 ILE CG2 C 17.126 0.063 . 326 338 38 ILE CD1 C 13.433 0.016 . 327 338 38 ILE N N 120.464 0.054 . 328 339 39 SER H H 8.725 0.011 . 329 339 39 SER HA H 5.025 0.007 . 330 339 39 SER HB2 H 3.590 0.008 . 331 339 39 SER HB3 H 4.096 0.004 . 332 339 39 SER C C 175.348 0.000 . 333 339 39 SER CA C 57.390 0.047 . 334 339 39 SER CB C 65.825 0.015 . 335 339 39 SER N N 121.416 0.142 . 336 340 40 PHE H H 7.286 0.023 . 337 340 40 PHE HA H 4.571 0.005 . 338 340 40 PHE HB2 H 3.504 0.056 . 339 340 40 PHE HB3 H 2.604 0.016 . 340 340 40 PHE HD1 H 7.138 0.023 . 341 340 40 PHE HD2 H 7.138 0.023 . 342 340 40 PHE HE1 H 7.344 0.003 . 343 340 40 PHE HE2 H 7.344 0.003 . 344 340 40 PHE CA C 58.457 0.033 . 345 340 40 PHE CB C 42.771 0.099 . 346 340 40 PHE N N 120.978 0.025 . 347 341 41 AZH N N 125.443 0.000 . 348 341 41 AZH HA H 3.095 0.006 . 349 341 41 AZH HB1C H 1.663 0.010 . 350 341 41 AZH HB2C H 1.663 0.010 . 351 341 41 AZH HG1C H 1.807 0.010 . 352 341 41 AZH HG2C H 1.807 0.010 . 353 341 41 AZH HN1 H 8.161 0.008 . 354 342 42 LEU H H 7.856 0.008 . 355 342 42 LEU HA H 5.233 0.000 . 356 342 42 LEU HB2 H 1.669 0.014 . 357 342 42 LEU HB3 H 1.669 0.014 . 358 342 42 LEU HG H 1.446 0.010 . 359 342 42 LEU HD1 H 1.010 0.021 . 360 342 42 LEU HD2 H 1.010 0.021 . 361 342 42 LEU C C 177.024 0.000 . 362 342 42 LEU CA C 55.309 0.000 . 363 342 42 LEU CB C 42.606 0.024 . 364 342 42 LEU CG C 32.241 0.265 . 365 342 42 LEU N N 125.605 0.038 . 366 343 43 ALA H H 8.807 0.011 . 367 343 43 ALA HA H 4.163 0.022 . 368 343 43 ALA HB H 1.390 0.004 . 369 343 43 ALA C C 178.957 0.000 . 370 343 43 ALA CA C 53.532 0.077 . 371 343 43 ALA CB C 18.106 0.009 . 372 343 43 ALA N N 132.220 0.079 . 373 344 44 GLY H H 9.826 0.009 . 374 344 44 GLY HA2 H 3.738 0.005 . 375 344 44 GLY HA3 H 4.162 0.016 . 376 344 44 GLY C C 174.592 0.000 . 377 344 44 GLY CA C 45.436 0.010 . 378 344 44 GLY N N 112.680 0.068 . 379 345 45 GLY H H 7.985 0.011 . 380 345 45 GLY HA2 H 3.786 0.031 . 381 345 45 GLY HA3 H 4.487 0.003 . 382 345 45 GLY CA C 45.024 0.018 . 383 345 45 GLY N N 107.186 0.052 . 384 346 46 PRO HA H 4.244 0.021 . 385 346 46 PRO HB2 H 2.539 0.031 . 386 346 46 PRO HB3 H 2.539 0.031 . 387 346 46 PRO HG2 H 1.993 0.040 . 388 346 46 PRO HG3 H 1.993 0.040 . 389 346 46 PRO HD2 H 3.363 0.020 . 390 346 46 PRO HD3 H 3.363 0.020 . 391 346 46 PRO C C 178.742 0.000 . 392 346 46 PRO CA C 65.888 0.225 . 393 346 46 PRO CB C 32.300 0.099 . 394 347 47 ALA H H 7.817 0.084 . 395 347 47 ALA HA H 4.216 0.010 . 396 347 47 ALA HB H 1.481 0.010 . 397 347 47 ALA C C 179.015 0.000 . 398 347 47 ALA CA C 54.373 0.035 . 399 347 47 ALA CB C 18.985 0.031 . 400 347 47 ALA N N 119.908 0.047 . 401 348 48 ASP H H 8.787 0.010 . 402 348 48 ASP HA H 4.412 0.007 . 403 348 48 ASP HB2 H 2.722 0.010 . 404 348 48 ASP HB3 H 2.767 0.011 . 405 348 48 ASP C C 177.481 0.000 . 406 348 48 ASP CA C 56.298 0.027 . 407 348 48 ASP CB C 42.892 0.000 . 408 348 48 ASP N N 121.878 0.073 . 409 349 49 LEU H H 8.341 0.006 . 410 349 49 LEU HA H 4.195 0.005 . 411 349 49 LEU HB2 H 1.702 0.010 . 412 349 49 LEU HB3 H 1.702 0.010 . 413 349 49 LEU HG H 1.549 0.024 . 414 349 49 LEU HD1 H 0.867 0.040 . 415 349 49 LEU HD2 H 0.867 0.040 . 416 349 49 LEU C C 178.964 0.000 . 417 349 49 LEU CA C 56.770 0.045 . 418 349 49 LEU CB C 42.100 0.011 . 419 349 49 LEU N N 118.692 0.045 . 420 350 50 SER H H 7.996 0.005 . 421 350 50 SER HA H 4.368 0.007 . 422 350 50 SER HB2 H 3.995 0.005 . 423 350 50 SER HB3 H 4.078 0.001 . 424 350 50 SER C C 175.749 0.000 . 425 350 50 SER CA C 60.092 0.023 . 426 350 50 SER CB C 63.681 0.018 . 427 350 50 SER N N 113.984 0.054 . 428 351 51 GLY H H 7.712 0.004 . 429 351 51 GLY HA2 H 4.004 0.003 . 430 351 51 GLY HA3 H 4.004 0.003 . 431 351 51 GLY C C 174.254 0.000 . 432 351 51 GLY CA C 46.194 0.018 . 433 351 51 GLY N N 109.145 0.044 . 434 352 52 GLU H H 8.022 0.008 . 435 352 52 GLU HA H 4.299 0.009 . 436 352 52 GLU HB2 H 1.710 0.003 . 437 352 52 GLU HB3 H 1.710 0.003 . 438 352 52 GLU HG2 H 2.106 0.011 . 439 352 52 GLU HG3 H 2.242 0.007 . 440 352 52 GLU C C 175.831 0.000 . 441 352 52 GLU CA C 57.278 0.070 . 442 352 52 GLU CB C 32.539 0.020 . 443 352 52 GLU N N 117.999 0.052 . 444 353 53 LEU H H 7.718 0.007 . 445 353 53 LEU HA H 4.279 0.007 . 446 353 53 LEU HB2 H 1.115 0.014 . 447 353 53 LEU HB3 H 1.263 0.006 . 448 353 53 LEU HG H 1.299 0.016 . 449 353 53 LEU HD1 H 0.460 0.015 . 450 353 53 LEU HD2 H 0.460 0.015 . 451 353 53 LEU C C 175.377 0.000 . 452 353 53 LEU CA C 53.879 0.052 . 453 353 53 LEU CB C 45.685 0.111 . 454 353 53 LEU N N 120.415 0.035 . 455 354 54 ARG H H 9.330 0.006 . 456 354 54 ARG HA H 4.421 0.009 . 457 354 54 ARG HB2 H 1.568 0.012 . 458 354 54 ARG HB3 H 1.395 0.002 . 459 354 54 ARG HG2 H 1.149 0.010 . 460 354 54 ARG HG3 H 1.149 0.010 . 461 354 54 ARG C C 174.374 0.000 . 462 354 54 ARG CA C 53.923 0.021 . 463 354 54 ARG CB C 33.722 0.048 . 464 354 54 ARG N N 120.704 0.051 . 465 355 55 LYS H H 8.146 0.007 . 466 355 55 LYS HA H 3.734 0.005 . 467 355 55 LYS HB2 H 1.456 0.030 . 468 355 55 LYS HB3 H 1.456 0.030 . 469 355 55 LYS HG2 H 1.320 0.010 . 470 355 55 LYS HG3 H 0.826 0.026 . 471 355 55 LYS C C 177.346 0.000 . 472 355 55 LYS CA C 57.539 0.055 . 473 355 55 LYS CB C 31.886 0.034 . 474 355 55 LYS CG C 24.586 0.006 . 475 355 55 LYS N N 119.725 0.072 . 476 356 56 GLY H H 8.289 0.030 . 477 356 56 GLY HA2 H 2.935 0.006 . 478 356 56 GLY HA3 H 4.030 0.017 . 479 356 56 GLY C C 173.257 0.000 . 480 356 56 GLY CA C 45.162 0.073 . 481 356 56 GLY N N 114.779 0.049 . 482 357 57 ASP H H 8.031 0.005 . 483 357 57 ASP HA H 5.161 0.029 . 484 357 57 ASP HB2 H 1.886 0.005 . 485 357 57 ASP HB3 H 2.864 0.014 . 486 357 57 ASP C C 176.285 0.000 . 487 357 57 ASP CA C 55.602 0.059 . 488 357 57 ASP CB C 42.132 0.017 . 489 357 57 ASP N N 119.513 0.039 . 490 358 58 GLN H H 9.424 0.003 . 491 358 58 GLN HA H 4.401 0.011 . 492 358 58 GLN HB2 H 1.494 0.014 . 493 358 58 GLN HB3 H 1.639 0.004 . 494 358 58 GLN HG2 H 1.789 0.018 . 495 358 58 GLN HG3 H 1.789 0.018 . 496 358 58 GLN C C 176.940 0.000 . 497 358 58 GLN CA C 53.914 0.010 . 498 358 58 GLN CB C 29.174 0.000 . 499 358 58 GLN N N 123.874 0.029 . 500 359 59 ILE H H 8.612 0.010 . 501 359 59 ILE HA H 3.914 0.006 . 502 359 59 ILE HB H 1.554 0.014 . 503 359 59 ILE HG12 H 1.389 0.008 . 504 359 59 ILE HG13 H 1.389 0.008 . 505 359 59 ILE HG2 H 0.589 0.000 . 506 359 59 ILE HD1 H 0.670 0.016 . 507 359 59 ILE C C 174.615 0.000 . 508 359 59 ILE CA C 61.110 0.048 . 509 359 59 ILE CB C 37.431 0.028 . 510 359 59 ILE N N 125.502 0.098 . 511 360 60 LEU H H 9.277 0.006 . 512 360 60 LEU HA H 4.159 0.007 . 513 360 60 LEU HB2 H 1.570 0.008 . 514 360 60 LEU HB3 H 1.570 0.008 . 515 360 60 LEU HG H 1.342 0.012 . 516 360 60 LEU HD1 H 0.638 0.023 . 517 360 60 LEU HD2 H 0.817 0.007 . 518 360 60 LEU C C 177.901 0.000 . 519 360 60 LEU CA C 56.417 0.018 . 520 360 60 LEU CB C 41.326 0.007 . 521 360 60 LEU N N 128.374 0.072 . 522 361 61 SER H H 7.622 0.014 . 523 361 61 SER HA H 5.173 0.004 . 524 361 61 SER HB2 H 3.342 0.009 . 525 361 61 SER HB3 H 3.772 0.005 . 526 361 61 SER C C 173.109 0.000 . 527 361 61 SER CA C 57.165 0.026 . 528 361 61 SER CB C 65.284 0.018 . 529 361 61 SER N N 108.968 0.041 . 530 362 62 VAL H H 8.037 0.005 . 531 362 62 VAL HA H 4.633 0.053 . 532 362 62 VAL HB H 1.683 0.006 . 533 362 62 VAL HG1 H 0.767 0.011 . 534 362 62 VAL C C 174.544 0.000 . 535 362 62 VAL CA C 60.352 0.034 . 536 362 62 VAL CB C 35.001 0.029 . 537 362 62 VAL CG1 C 20.933 0.010 . 538 362 62 VAL N N 118.698 0.027 . 539 363 63 ASN H H 9.917 0.012 . 540 363 63 ASN HA H 4.422 0.004 . 541 363 63 ASN HB2 H 2.976 0.007 . 542 363 63 ASN HB3 H 3.243 0.005 . 543 363 63 ASN C C 177.236 0.000 . 544 363 63 ASN CA C 54.163 0.031 . 545 363 63 ASN CB C 36.257 0.018 . 546 363 63 ASN N N 129.048 0.041 . 547 364 64 GLY H H 8.535 0.004 . 548 364 64 GLY HA2 H 3.538 0.003 . 549 364 64 GLY HA3 H 4.156 0.005 . 550 364 64 GLY C C 173.967 0.000 . 551 364 64 GLY CA C 45.326 0.018 . 552 364 64 GLY N N 102.697 0.052 . 553 365 65 VAL H H 8.268 0.006 . 554 365 65 VAL HA H 3.906 0.003 . 555 365 65 VAL HB H 2.232 0.003 . 556 365 65 VAL HG1 H 0.821 0.004 . 557 365 65 VAL HG2 H 0.974 0.006 . 558 365 65 VAL C C 175.230 0.000 . 559 365 65 VAL CA C 62.773 0.031 . 560 365 65 VAL CB C 31.729 0.028 . 561 365 65 VAL CG1 C 20.753 0.021 . 562 365 65 VAL CG2 C 21.305 0.012 . 563 365 65 VAL N N 124.353 0.055 . 564 366 66 ASP H H 8.575 0.006 . 565 366 66 ASP HA H 4.359 0.005 . 566 366 66 ASP HB2 H 2.814 0.020 . 567 366 66 ASP HB3 H 2.762 0.016 . 568 366 66 ASP C C 176.897 0.000 . 569 366 66 ASP CA C 55.176 0.031 . 570 366 66 ASP CB C 41.576 0.012 . 571 366 66 ASP N N 127.614 0.046 . 572 367 67 LEU H H 8.898 0.009 . 573 367 67 LEU HA H 4.657 0.007 . 574 367 67 LEU HB2 H 1.711 0.004 . 575 367 67 LEU HB3 H 1.239 0.009 . 576 367 67 LEU HD1 H 0.630 0.015 . 577 367 67 LEU HD2 H 0.693 0.012 . 578 367 67 LEU C C 179.244 0.000 . 579 367 67 LEU CA C 53.367 0.033 . 580 367 67 LEU CB C 42.987 0.015 . 581 367 67 LEU CD1 C 23.047 0.017 . 582 367 67 LEU CD2 C 26.225 0.010 . 583 367 67 LEU N N 127.631 0.040 . 584 368 68 ARG H H 8.791 0.007 . 585 368 68 ARG HA H 3.917 0.027 . 586 368 68 ARG HB2 H 1.981 0.033 . 587 368 68 ARG HB3 H 1.981 0.033 . 588 368 68 ARG HG2 H 1.605 0.005 . 589 368 68 ARG HG3 H 1.777 0.007 . 590 368 68 ARG HD2 H 3.256 0.004 . 591 368 68 ARG HD3 H 3.256 0.004 . 592 368 68 ARG C C 177.196 0.000 . 593 368 68 ARG CA C 61.133 0.072 . 594 368 68 ARG CB C 30.076 0.001 . 595 368 68 ARG CG C 28.782 0.000 . 596 368 68 ARG N N 124.966 0.051 . 597 369 69 ASN H H 8.512 0.006 . 598 369 69 ASN HA H 4.997 0.009 . 599 369 69 ASN HB2 H 2.962 0.002 . 600 369 69 ASN HB3 H 2.461 0.004 . 601 369 69 ASN C C 174.607 0.000 . 602 369 69 ASN CA C 51.834 0.026 . 603 369 69 ASN CB C 39.464 0.009 . 604 369 69 ASN N N 113.998 0.051 . 605 370 70 ALA H H 6.839 0.009 . 606 370 70 ALA HA H 4.399 0.002 . 607 370 70 ALA HB H 1.418 0.004 . 608 370 70 ALA C C 177.065 0.000 . 609 370 70 ALA CA C 52.080 0.020 . 610 370 70 ALA CB C 21.025 0.010 . 611 370 70 ALA N N 122.270 0.059 . 612 371 71 SER H H 8.257 0.005 . 613 371 71 SER HA H 5.011 0.015 . 614 371 71 SER HB2 H 4.063 0.013 . 615 371 71 SER HB3 H 4.474 0.011 . 616 371 71 SER C C 175.417 0.000 . 617 371 71 SER CA C 56.541 0.025 . 618 371 71 SER CB C 65.640 0.015 . 619 371 71 SER N N 114.191 0.042 . 620 372 72 HIS H H 9.023 0.006 . 621 372 72 HIS HA H 3.870 0.006 . 622 372 72 HIS HB2 H 3.174 0.009 . 623 372 72 HIS HB3 H 3.436 0.009 . 624 372 72 HIS C C 177.199 0.000 . 625 372 72 HIS CA C 61.267 0.034 . 626 372 72 HIS CB C 29.670 0.032 . 627 372 72 HIS N N 121.379 0.044 . 628 373 73 GLU H H 8.692 0.006 . 629 373 73 GLU HA H 4.070 0.004 . 630 373 73 GLU HB2 H 1.936 0.005 . 631 373 73 GLU HB3 H 2.106 0.007 . 632 373 73 GLU HG2 H 2.304 0.013 . 633 373 73 GLU HG3 H 2.304 0.013 . 634 373 73 GLU C C 178.930 0.000 . 635 373 73 GLU CA C 59.734 0.023 . 636 373 73 GLU CB C 29.694 0.010 . 637 373 73 GLU N N 117.515 0.049 . 638 374 74 GLN H H 7.732 0.007 . 639 374 74 GLN HA H 4.046 0.048 . 640 374 74 GLN HB2 H 1.936 0.003 . 641 374 74 GLN HB3 H 2.256 0.113 . 642 374 74 GLN HG2 H 2.259 0.000 . 643 374 74 GLN HG3 H 2.476 0.023 . 644 374 74 GLN C C 179.387 0.000 . 645 374 74 GLN CA C 58.724 0.000 . 646 374 74 GLN CB C 28.745 0.008 . 647 374 74 GLN N N 117.495 0.060 . 648 375 75 ALA H H 8.398 0.006 . 649 375 75 ALA HA H 3.963 0.014 . 650 375 75 ALA HB H 1.324 0.038 . 651 375 75 ALA C C 178.012 0.000 . 652 375 75 ALA CA C 54.866 0.006 . 653 375 75 ALA CB C 19.483 0.019 . 654 375 75 ALA N N 122.350 0.033 . 655 376 76 ALA H H 8.654 0.004 . 656 376 76 ALA HA H 3.931 0.006 . 657 376 76 ALA HB H 1.431 0.009 . 658 376 76 ALA C C 181.681 0.000 . 659 376 76 ALA CA C 55.476 0.031 . 660 376 76 ALA CB C 17.760 0.021 . 661 376 76 ALA N N 120.308 0.050 . 662 377 77 ILE H H 8.086 0.008 . 663 377 77 ILE HA H 3.665 0.004 . 664 377 77 ILE HB H 1.835 0.034 . 665 377 77 ILE HG12 H 1.765 0.011 . 666 377 77 ILE HG13 H 1.765 0.011 . 667 377 77 ILE HG2 H 1.152 0.005 . 668 377 77 ILE HD1 H 0.895 0.015 . 669 377 77 ILE C C 177.522 0.000 . 670 377 77 ILE CA C 64.796 0.043 . 671 377 77 ILE CB C 38.184 0.017 . 672 377 77 ILE CD1 C 17.518 0.015 . 673 377 77 ILE N N 119.948 0.062 . 674 378 78 ALA H H 7.886 0.012 . 675 378 78 ALA HA H 4.091 0.009 . 676 378 78 ALA HB H 1.434 0.011 . 677 378 78 ALA C C 181.165 0.000 . 678 378 78 ALA CA C 55.088 0.025 . 679 378 78 ALA CB C 17.746 0.043 . 680 378 78 ALA N N 122.809 0.040 . 681 379 79 LEU H H 8.273 0.056 . 682 379 79 LEU HA H 3.869 0.010 . 683 379 79 LEU HB2 H 1.329 0.007 . 684 379 79 LEU HB3 H 1.890 0.006 . 685 379 79 LEU HG H 1.724 0.005 . 686 379 79 LEU HD1 H 0.819 0.008 . 687 379 79 LEU C C 178.863 0.000 . 688 379 79 LEU CA C 58.131 0.037 . 689 379 79 LEU CB C 41.533 0.029 . 690 379 79 LEU CG C 27.540 0.019 . 691 379 79 LEU CD1 C 24.028 0.013 . 692 379 79 LEU N N 116.206 0.056 . 693 380 80 LYS H H 8.015 0.005 . 694 380 80 LYS HA H 4.062 0.005 . 695 380 80 LYS HB2 H 1.926 0.005 . 696 380 80 LYS HB3 H 1.926 0.005 . 697 380 80 LYS HG2 H 1.456 0.006 . 698 380 80 LYS HG3 H 1.456 0.006 . 699 380 80 LYS HD2 H 1.672 0.016 . 700 380 80 LYS HD3 H 1.672 0.016 . 701 380 80 LYS HE2 H 2.970 0.005 . 702 380 80 LYS HE3 H 2.970 0.005 . 703 380 80 LYS C C 178.551 0.000 . 704 380 80 LYS CA C 59.411 0.042 . 705 380 80 LYS CB C 32.526 0.029 . 706 380 80 LYS CG C 24.713 0.014 . 707 380 80 LYS CD C 29.627 0.003 . 708 380 80 LYS N N 121.303 0.051 . 709 381 81 ASN H H 8.011 0.005 . 710 381 81 ASN HA H 4.729 0.011 . 711 381 81 ASN HB2 H 2.749 0.003 . 712 381 81 ASN HB3 H 3.023 0.016 . 713 381 81 ASN C C 175.792 0.000 . 714 381 81 ASN CA C 53.470 0.020 . 715 381 81 ASN CB C 38.471 0.029 . 716 381 81 ASN N N 115.464 0.043 . 717 382 82 ALA H H 7.020 0.004 . 718 382 82 ALA HA H 4.195 0.003 . 719 382 82 ALA HB H 1.482 0.015 . 720 382 82 ALA C C 176.310 0.000 . 721 382 82 ALA CA C 53.550 0.024 . 722 382 82 ALA CB C 20.287 0.044 . 723 382 82 ALA N N 120.705 0.053 . 724 383 83 GLY H H 7.994 0.009 . 725 383 83 GLY HA2 H 3.770 0.004 . 726 383 83 GLY HA3 H 4.220 0.007 . 727 383 83 GLY C C 174.978 0.000 . 728 383 83 GLY CA C 44.408 0.017 . 729 383 83 GLY N N 104.231 0.090 . 730 384 84 GLN H H 8.671 0.008 . 731 384 84 GLN HA H 4.124 0.007 . 732 384 84 GLN HB2 H 2.127 0.016 . 733 384 84 GLN HB3 H 2.226 0.016 . 734 384 84 GLN HG2 H 2.427 0.011 . 735 384 84 GLN HG3 H 2.536 0.005 . 736 384 84 GLN C C 176.046 0.000 . 737 384 84 GLN CA C 58.317 0.029 . 738 384 84 GLN CB C 29.657 0.030 . 739 384 84 GLN CG C 34.277 0.002 . 740 384 84 GLN N N 118.681 0.061 . 741 385 85 THR H H 7.852 0.013 . 742 385 85 THR HA H 4.674 0.027 . 743 385 85 THR HB H 3.907 0.017 . 744 385 85 THR HG2 H 0.924 0.018 . 745 385 85 THR C C 173.581 0.000 . 746 385 85 THR CA C 62.344 0.029 . 747 385 85 THR CB C 69.689 0.003 . 748 385 85 THR CG2 C 22.158 0.003 . 749 385 85 THR N N 115.080 0.064 . 750 386 86 VAL H H 9.184 0.011 . 751 386 86 VAL HA H 4.449 0.007 . 752 386 86 VAL HB H 1.982 0.005 . 753 386 86 VAL HG1 H 0.782 0.005 . 754 386 86 VAL HG2 H 0.782 0.005 . 755 386 86 VAL C C 174.062 0.000 . 756 386 86 VAL CA C 61.581 0.065 . 757 386 86 VAL CB C 33.758 0.038 . 758 386 86 VAL CG1 C 22.000 0.007 . 759 386 86 VAL N N 128.714 0.046 . 760 387 87 THR H H 9.146 0.006 . 761 387 87 THR HA H 4.851 0.028 . 762 387 87 THR HB H 4.058 0.003 . 763 387 87 THR HG2 H 0.996 0.031 . 764 387 87 THR C C 174.740 0.000 . 765 387 87 THR CA C 62.334 0.031 . 766 387 87 THR CB C 68.749 0.013 . 767 387 87 THR CG2 C 21.199 0.012 . 768 387 87 THR N N 123.633 0.048 . 769 388 88 ILE H H 9.910 0.010 . 770 388 88 ILE HA H 4.781 0.012 . 771 388 88 ILE HB H 1.722 0.006 . 772 388 88 ILE HG2 H 1.575 0.017 . 773 388 88 ILE HD1 H 0.807 0.006 . 774 388 88 ILE C C 174.625 0.000 . 775 388 88 ILE CA C 59.472 0.000 . 776 388 88 ILE CB C 41.930 0.017 . 777 388 88 ILE N N 132.629 0.061 . 778 389 89 ILE H H 7.821 0.010 . 779 389 89 ILE HA H 5.221 0.010 . 780 389 89 ILE HB H 1.948 0.010 . 781 389 89 ILE HG12 H 1.146 0.008 . 782 389 89 ILE HG13 H 1.146 0.008 . 783 389 89 ILE HG2 H 1.318 0.050 . 784 389 89 ILE HD1 H 0.731 0.024 . 785 389 89 ILE C C 175.180 0.000 . 786 389 89 ILE CA C 59.196 0.093 . 787 389 89 ILE CB C 35.888 0.024 . 788 389 89 ILE CD1 C 17.678 0.011 . 789 389 89 ILE N N 125.329 0.055 . 790 390 90 ALA H H 8.965 0.005 . 791 390 90 ALA HA H 5.547 0.004 . 792 390 90 ALA HB H 0.969 0.010 . 793 390 90 ALA C C 175.313 0.000 . 794 390 90 ALA CA C 49.429 0.030 . 795 390 90 ALA CB C 23.236 0.018 . 796 390 90 ALA N N 130.393 0.059 . 797 391 91 GLN H H 8.848 0.012 . 798 391 91 GLN HA H 4.447 0.005 . 799 391 91 GLN HB2 H 1.848 0.017 . 800 391 91 GLN HB3 H 1.848 0.017 . 801 391 91 GLN HG2 H 2.158 0.007 . 802 391 91 GLN HG3 H 1.610 0.017 . 803 391 91 GLN C C 173.709 0.000 . 804 391 91 GLN CA C 54.880 0.042 . 805 391 91 GLN CB C 32.740 0.003 . 806 391 91 GLN CG C 33.363 0.010 . 807 391 91 GLN N N 119.200 0.050 . 808 392 92 TYR H H 9.141 0.010 . 809 392 92 TYR HA H 5.073 0.005 . 810 392 92 TYR HB2 H 3.065 0.005 . 811 392 92 TYR HB3 H 2.884 0.008 . 812 392 92 TYR HD1 H 6.899 0.001 . 813 392 92 TYR HD2 H 6.899 0.001 . 814 392 92 TYR C C 175.064 0.000 . 815 392 92 TYR CA C 59.656 0.037 . 816 392 92 TYR CB C 38.202 0.010 . 817 392 92 TYR N N 130.965 0.028 . 818 393 93 LYS H H 7.954 0.033 . 819 393 93 LYS HA H 4.864 0.016 . 820 393 93 LYS HB2 H 2.362 0.005 . 821 393 93 LYS HB3 H 2.019 0.004 . 822 393 93 LYS HD2 H 1.565 0.006 . 823 393 93 LYS HD3 H 1.344 0.003 . 824 393 93 LYS CA C 54.309 0.035 . 825 393 93 LYS CB C 34.819 0.010 . 826 393 93 LYS N N 129.333 0.032 . 827 394 94 PRO HA H 4.068 0.008 . 828 394 94 PRO HB2 H 1.831 0.009 . 829 394 94 PRO HB3 H 1.953 0.020 . 830 394 94 PRO HG2 H 1.264 0.012 . 831 394 94 PRO HG3 H 1.594 0.015 . 832 394 94 PRO HD2 H 3.206 0.003 . 833 394 94 PRO HD3 H 3.206 0.003 . 834 394 94 PRO C C 179.409 0.000 . 835 394 94 PRO CA C 64.994 0.007 . 836 394 94 PRO CB C 31.070 0.010 . 837 394 94 PRO CD C 49.078 0.009 . 838 395 95 GLU H H 8.795 0.006 . 839 395 95 GLU HA H 4.075 0.001 . 840 395 95 GLU HB2 H 2.057 0.004 . 841 395 95 GLU HB3 H 1.945 0.001 . 842 395 95 GLU HG2 H 2.438 0.001 . 843 395 95 GLU HG3 H 2.262 0.000 . 844 395 95 GLU C C 179.408 0.000 . 845 395 95 GLU N N 119.912 0.060 . 846 396 96 GLU H H 8.367 0.010 . 847 396 96 GLU HA H 4.005 0.007 . 848 396 96 GLU HB2 H 2.122 0.013 . 849 396 96 GLU HB3 H 2.245 0.006 . 850 396 96 GLU HG2 H 2.384 0.019 . 851 396 96 GLU HG3 H 2.539 0.003 . 852 396 96 GLU C C 178.351 0.000 . 853 396 96 GLU CB C 29.363 0.026 . 854 396 96 GLU CG C 37.245 0.010 . 855 396 96 GLU N N 122.158 0.059 . 856 397 97 TYR H H 8.247 0.014 . 857 397 97 TYR HA H 3.325 0.021 . 858 397 97 TYR HB2 H 2.827 0.012 . 859 397 97 TYR HB3 H 2.970 0.009 . 860 397 97 TYR HD1 H 6.753 0.027 . 861 397 97 TYR HD2 H 6.753 0.027 . 862 397 97 TYR HE1 H 6.525 0.004 . 863 397 97 TYR HE2 H 6.525 0.004 . 864 397 97 TYR C C 176.179 0.000 . 865 397 97 TYR CA C 60.088 0.053 . 866 397 97 TYR CB C 38.975 0.011 . 867 397 97 TYR CD1 C 132.852 0.025 . 868 397 97 TYR CE1 C 118.475 0.017 . 869 397 97 TYR N N 118.975 0.031 . 870 398 98 SER H H 7.504 0.014 . 871 398 98 SER HA H 4.015 0.008 . 872 398 98 SER HB2 H 3.923 0.010 . 873 398 98 SER HB3 H 3.923 0.010 . 874 398 98 SER C C 175.502 0.000 . 875 398 98 SER CA C 61.260 0.043 . 876 398 98 SER CB C 63.173 0.044 . 877 398 98 SER N N 111.586 0.051 . 878 399 99 ARG H H 6.974 0.014 . 879 399 99 ARG HA H 3.951 0.007 . 880 399 99 ARG HB2 H 1.407 0.016 . 881 399 99 ARG HB3 H 2.295 0.000 . 882 399 99 ARG HG2 H 0.782 0.006 . 883 399 99 ARG HG3 H 1.159 0.011 . 884 399 99 ARG HD2 H 2.871 0.006 . 885 399 99 ARG HD3 H 2.871 0.006 . 886 399 99 ARG C C 177.249 0.000 . 887 399 99 ARG CA C 57.886 0.035 . 888 399 99 ARG CB C 29.416 0.058 . 889 399 99 ARG CG C 26.300 0.008 . 890 399 99 ARG CD C 43.394 0.012 . 891 399 99 ARG N N 120.350 0.030 . 892 400 100 PHE H H 7.773 0.011 . 893 400 100 PHE HA H 4.356 0.004 . 894 400 100 PHE HB2 H 2.243 0.017 . 895 400 100 PHE HB3 H 3.079 0.004 . 896 400 100 PHE C C 176.081 0.000 . 897 400 100 PHE CA C 58.665 0.036 . 898 400 100 PHE CB C 38.728 0.053 . 899 400 100 PHE N N 117.325 0.052 . 900 401 101 GLU H H 7.382 0.009 . 901 401 101 GLU HA H 4.282 0.012 . 902 401 101 GLU HB2 H 1.829 0.007 . 903 401 101 GLU HB3 H 2.042 0.007 . 904 401 101 GLU HG2 H 2.160 0.012 . 905 401 101 GLU HG3 H 2.160 0.012 . 906 401 101 GLU C C 174.533 0.000 . 907 401 101 GLU CA C 56.178 0.032 . 908 401 101 GLU CB C 30.503 0.025 . 909 401 101 GLU N N 119.808 0.094 . 910 402 102 ALA H H 7.656 0.013 . 911 402 102 ALA HA H 4.099 0.005 . 912 402 102 ALA HB H 1.310 0.008 . 913 402 102 ALA CA C 53.938 0.032 . 914 402 102 ALA CB C 20.137 0.000 . 915 402 102 ALA N N 130.527 0.064 . stop_ save_