data_25496 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the RRM3 domain of Gbp2 ; _BMRB_accession_number 25496 _BMRB_flat_file_name bmr25496.str _Entry_type original _Submission_date 2015-02-23 _Accession_date 2015-02-23 _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 Martinez-Lumbreras Santiago . . 2 Seraphin Bertrand . . 3 Perez-Canadillas 'Jose Manuel' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 569 "13C chemical shifts" 369 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-20 original BMRB 'update entry citation' 2015-11-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25497 'RRM1 domain of Hrb1' 25498 'RRM2 domain of Hrb1' 25499 'RRM3 domain of Hrb1' stop_ _Original_release_date 2015-11-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Gbp2 interacts with THO/TREX through a novel type of RRM domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26602689 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martinez-Lumbreras Santiago . . 2 Taverniti Valerio . . 3 Zorrilla Silvia . . 4 Seraphin Bertrand . . 5 Perez-Canadillas 'Jose Manuel' . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 44 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 437 _Page_last 448 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RRM3 domain of Gbp2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RRM3 domain of Gbp2' $RRM3 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_RRM3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RRM3 _Molecular_mass 11094.291 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; GSHIDETAAKFTEGVNPGGD RNCFIYCSNLPFSTARSDLF DLFGPIGKINNAELKPQENG QPTGVAVVEYENLVDADFCI QKLNNYNYGGCSLQISYARR D ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 327 GLY 2 328 SER 3 329 HIS 4 330 ILE 5 331 ASP 6 332 GLU 7 333 THR 8 334 ALA 9 335 ALA 10 336 LYS 11 337 PHE 12 338 THR 13 339 GLU 14 340 GLY 15 341 VAL 16 342 ASN 17 343 PRO 18 344 GLY 19 345 GLY 20 346 ASP 21 347 ARG 22 348 ASN 23 349 CYS 24 350 PHE 25 351 ILE 26 352 TYR 27 353 CYS 28 354 SER 29 355 ASN 30 356 LEU 31 357 PRO 32 358 PHE 33 359 SER 34 360 THR 35 361 ALA 36 362 ARG 37 363 SER 38 364 ASP 39 365 LEU 40 366 PHE 41 367 ASP 42 368 LEU 43 369 PHE 44 370 GLY 45 371 PRO 46 372 ILE 47 373 GLY 48 374 LYS 49 375 ILE 50 376 ASN 51 377 ASN 52 378 ALA 53 379 GLU 54 380 LEU 55 381 LYS 56 382 PRO 57 383 GLN 58 384 GLU 59 385 ASN 60 386 GLY 61 387 GLN 62 388 PRO 63 389 THR 64 390 GLY 65 391 VAL 66 392 ALA 67 393 VAL 68 394 VAL 69 395 GLU 70 396 TYR 71 397 GLU 72 398 ASN 73 399 LEU 74 400 VAL 75 401 ASP 76 402 ALA 77 403 ASP 78 404 PHE 79 405 CYS 80 406 ILE 81 407 GLN 82 408 LYS 83 409 LEU 84 410 ASN 85 411 ASN 86 412 TYR 87 413 ASN 88 414 TYR 89 415 GLY 90 416 GLY 91 417 CYS 92 418 SER 93 419 LEU 94 420 GLN 95 421 ILE 96 422 SER 97 423 TYR 98 424 ALA 99 425 ARG 100 426 ARG 101 427 ASP 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 _Gene_mnemonic $RRM3 "Baker's Yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae GBP2 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 $RRM3 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET28 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 $RRM3 0.8 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' DTT 0.1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRM3 0.8 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' DTT 0.1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CcpNMR_Analysis _Saveframe_category software _Name CcpNMR_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 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 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '3D HNCA' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RRM3 domain of Gbp2' _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 1 327 1 GLY HA2 H 3.846 0.000 2 2 327 1 GLY CA C 43.788 0.000 1 3 328 2 SER HA H 4.529 0.005 1 4 328 2 SER HB2 H 3.863 0.004 2 5 328 2 SER CA C 58.118 0.000 1 6 328 2 SER CB C 64.117 0.000 1 7 329 3 HIS HA H 4.654 0.011 1 8 329 3 HIS HB2 H 3.139 0.011 2 9 329 3 HIS HD2 H 7.074 0.022 1 10 329 3 HIS HE1 H 8.037 0.004 1 11 329 3 HIS C C 173.744 0.000 1 12 329 3 HIS CA C 56.885 0.000 1 13 329 3 HIS CB C 30.774 0.000 1 14 330 4 ILE H H 8.061 0.015 1 15 330 4 ILE HA H 4.082 0.005 1 16 330 4 ILE HB H 1.784 0.004 1 17 330 4 ILE HG12 H 1.393 0.003 2 18 330 4 ILE HG13 H 1.106 0.008 2 19 330 4 ILE HG2 H 0.854 0.004 1 20 330 4 ILE HD1 H 0.828 0.004 1 21 330 4 ILE C C 175.646 0.000 1 22 330 4 ILE CA C 61.398 0.000 1 23 330 4 ILE CB C 38.970 0.000 1 24 330 4 ILE CG1 C 27.395 0.000 1 25 330 4 ILE CG2 C 17.400 0.000 1 26 330 4 ILE CD1 C 13.062 0.000 1 27 330 4 ILE N N 122.460 0.012 1 28 331 5 ASP H H 8.410 0.008 1 29 331 5 ASP HA H 4.660 0.003 1 30 331 5 ASP HB2 H 2.834 0.004 2 31 331 5 ASP HB3 H 2.679 0.004 2 32 331 5 ASP C C 176.442 0.000 1 33 331 5 ASP CA C 54.302 0.000 1 34 331 5 ASP CB C 41.269 0.000 1 35 331 5 ASP N N 124.249 0.007 1 36 332 6 GLU H H 8.545 0.003 1 37 332 6 GLU HA H 4.228 0.006 1 38 332 6 GLU HB2 H 2.144 0.003 2 39 332 6 GLU HB3 H 2.056 0.006 2 40 332 6 GLU HG2 H 2.353 0.003 2 41 332 6 GLU HG3 H 2.289 0.005 2 42 332 6 GLU C C 177.825 0.000 1 43 332 6 GLU CA C 58.320 0.000 1 44 332 6 GLU CB C 30.092 0.000 1 45 332 6 GLU CG C 36.233 0.000 1 46 332 6 GLU N N 123.804 0.024 1 47 333 7 THR H H 8.226 0.003 1 48 333 7 THR HA H 4.011 0.004 1 49 333 7 THR HB H 4.288 0.003 1 50 333 7 THR HG2 H 1.206 0.004 1 51 333 7 THR C C 176.332 0.000 1 52 333 7 THR CA C 65.479 0.000 1 53 333 7 THR CB C 68.808 0.000 1 54 333 7 THR CG2 C 21.881 0.000 1 55 333 7 THR N N 116.117 0.000 1 56 334 8 ALA H H 8.273 0.004 1 57 334 8 ALA HA H 3.999 0.004 1 58 334 8 ALA HB H 1.655 0.003 1 59 334 8 ALA C C 180.271 0.000 1 60 334 8 ALA CA C 55.469 0.000 1 61 334 8 ALA CB C 18.601 0.000 1 62 334 8 ALA N N 125.189 0.000 1 63 335 9 ALA H H 8.369 0.004 1 64 335 9 ALA HA H 3.902 0.004 1 65 335 9 ALA HB H 1.459 0.003 1 66 335 9 ALA C C 179.157 0.000 1 67 335 9 ALA CA C 55.039 0.000 1 68 335 9 ALA CB C 18.180 0.000 1 69 335 9 ALA N N 121.487 0.007 1 70 336 10 LYS H H 8.035 0.006 1 71 336 10 LYS HA H 4.131 0.004 1 72 336 10 LYS HB2 H 1.939 0.004 2 73 336 10 LYS HG2 H 1.536 0.003 2 74 336 10 LYS HG3 H 1.594 0.003 2 75 336 10 LYS HD2 H 1.707 0.003 2 76 336 10 LYS HE2 H 2.986 0.007 2 77 336 10 LYS C C 178.777 0.000 1 78 336 10 LYS CA C 58.398 0.000 1 79 336 10 LYS CB C 32.169 0.000 1 80 336 10 LYS CG C 25.072 0.000 1 81 336 10 LYS CD C 28.792 0.000 1 82 336 10 LYS CE C 42.088 0.000 1 83 336 10 LYS N N 116.913 0.005 1 84 337 11 PHE H H 8.163 0.003 1 85 337 11 PHE HA H 4.337 0.003 1 86 337 11 PHE HB2 H 3.445 0.002 2 87 337 11 PHE HB3 H 2.821 0.004 2 88 337 11 PHE HD1 H 7.135 0.006 3 89 337 11 PHE HD2 H 7.135 0.006 3 90 337 11 PHE HE1 H 7.403 0.002 3 91 337 11 PHE HE2 H 7.403 0.002 3 92 337 11 PHE HZ H 7.160 0.004 1 93 337 11 PHE C C 175.524 0.000 1 94 337 11 PHE CA C 60.902 0.000 1 95 337 11 PHE CB C 40.583 0.014 1 96 337 11 PHE N N 118.691 0.001 1 97 338 12 THR H H 7.441 0.003 1 98 338 12 THR HA H 4.053 0.003 1 99 338 12 THR HB H 4.260 0.005 1 100 338 12 THR HG2 H 1.191 0.004 1 101 338 12 THR C C 174.723 0.000 1 102 338 12 THR CA C 61.710 0.000 1 103 338 12 THR CB C 70.426 0.000 1 104 338 12 THR CG2 C 22.297 0.000 1 105 338 12 THR N N 100.949 0.020 1 106 339 13 GLU H H 7.454 0.010 1 107 339 13 GLU HA H 4.125 0.002 1 108 339 13 GLU HB2 H 2.275 0.002 2 109 339 13 GLU HB3 H 1.984 0.004 2 110 339 13 GLU HG2 H 2.200 0.007 2 111 339 13 GLU C C 177.485 0.000 1 112 339 13 GLU CA C 58.023 0.000 1 113 339 13 GLU CB C 29.486 0.000 1 114 339 13 GLU CG C 35.739 0.000 1 115 339 13 GLU N N 125.851 0.016 1 116 340 14 GLY H H 9.007 0.009 1 117 340 14 GLY HA2 H 4.000 0.003 2 118 340 14 GLY HA3 H 3.777 0.004 2 119 340 14 GLY C C 173.236 0.000 1 120 340 14 GLY CA C 46.021 0.000 1 121 340 14 GLY N N 114.957 0.003 1 122 341 15 VAL H H 7.237 0.004 1 123 341 15 VAL HA H 4.436 0.004 1 124 341 15 VAL HB H 1.847 0.003 1 125 341 15 VAL HG1 H 0.957 0.004 2 126 341 15 VAL HG2 H 0.631 0.005 2 127 341 15 VAL C C 174.547 0.000 1 128 341 15 VAL CA C 62.563 0.000 1 129 341 15 VAL CB C 31.667 0.000 1 130 341 15 VAL CG1 C 24.175 0.000 2 131 341 15 VAL CG2 C 21.496 0.000 2 132 341 15 VAL N N 117.477 0.006 1 133 342 16 ASN H H 8.774 0.003 1 134 342 16 ASN HA H 4.854 0.003 1 135 342 16 ASN HB2 H 2.646 0.007 2 136 342 16 ASN HB3 H 2.283 0.003 2 137 342 16 ASN HD21 H 6.872 0.005 1 138 342 16 ASN HD22 H 7.526 0.005 1 139 342 16 ASN CB C 42.265 0.000 1 140 342 16 ASN N N 127.142 0.002 1 141 342 16 ASN ND2 N 116.293 0.000 1 142 343 17 PRO HA H 3.986 0.002 1 143 343 17 PRO HB2 H 1.825 0.005 2 144 343 17 PRO HB3 H 1.715 0.004 2 145 343 17 PRO HG2 H 1.697 0.006 2 146 343 17 PRO HG3 H 1.670 0.003 2 147 343 17 PRO HD2 H 3.409 0.002 2 148 343 17 PRO HD3 H 2.607 0.004 2 149 343 17 PRO C C 177.433 0.000 1 150 343 17 PRO CA C 61.945 0.000 1 151 343 17 PRO CB C 31.810 0.000 1 152 343 17 PRO CG C 25.484 0.000 1 153 343 17 PRO CD C 48.650 0.000 1 154 344 18 GLY H H 8.084 0.003 1 155 344 18 GLY HA2 H 4.057 0.004 2 156 344 18 GLY HA3 H 3.862 0.003 2 157 344 18 GLY C C 176.810 0.000 1 158 344 18 GLY CA C 47.617 0.000 1 159 344 18 GLY N N 104.635 0.000 1 160 345 19 GLY H H 8.933 0.002 1 161 345 19 GLY HA2 H 4.075 0.003 2 162 345 19 GLY HA3 H 3.307 0.003 2 163 345 19 GLY C C 173.452 0.000 1 164 345 19 GLY CA C 44.413 0.000 1 165 345 19 GLY N N 108.317 0.006 1 166 346 20 ASP H H 8.233 0.005 1 167 346 20 ASP HA H 4.635 0.004 1 168 346 20 ASP HB2 H 2.661 0.005 2 169 346 20 ASP HB3 H 2.457 0.004 2 170 346 20 ASP C C 174.546 0.000 1 171 346 20 ASP CA C 53.301 0.000 1 172 346 20 ASP CB C 42.015 0.000 1 173 346 20 ASP N N 118.647 0.008 1 174 347 21 ARG H H 7.957 0.003 1 175 347 21 ARG HA H 1.291 0.004 1 176 347 21 ARG HB2 H 1.410 0.006 2 177 347 21 ARG HB3 H 1.282 0.004 2 178 347 21 ARG HG2 H 1.326 0.004 2 179 347 21 ARG HG3 H 1.178 0.003 2 180 347 21 ARG HD2 H 3.154 0.003 2 181 347 21 ARG HD3 H 3.041 0.004 2 182 347 21 ARG HE H 8.805 0.001 1 183 347 21 ARG HH11 H 6.821 0.000 1 184 347 21 ARG HH21 H 6.821 0.000 1 185 347 21 ARG C C 175.352 0.000 1 186 347 21 ARG CA C 57.308 0.000 1 187 347 21 ARG CB C 30.369 0.000 1 188 347 21 ARG CG C 27.463 0.000 1 189 347 21 ARG CD C 44.079 0.000 1 190 347 21 ARG N N 120.155 0.023 1 191 347 21 ARG NE N 86.975 0.000 1 192 347 21 ARG NH1 N 70.689 0.000 1 193 347 21 ARG NH2 N 72.146 0.000 1 194 348 22 ASN H H 7.257 0.004 1 195 348 22 ASN HA H 4.597 0.004 1 196 348 22 ASN HB2 H 3.300 0.003 2 197 348 22 ASN HB3 H 2.936 0.004 2 198 348 22 ASN HD21 H 7.821 0.006 1 199 348 22 ASN HD22 H 8.256 0.003 1 200 348 22 ASN C C 170.699 0.000 1 201 348 22 ASN CA C 53.554 0.000 1 202 348 22 ASN CB C 38.940 0.000 1 203 348 22 ASN N N 122.972 0.008 1 204 348 22 ASN ND2 N 117.515 0.000 1 205 349 23 CYS H H 8.547 0.005 1 206 349 23 CYS HA H 4.193 0.002 1 207 349 23 CYS HB2 H 3.754 0.005 2 208 349 23 CYS HB3 H 2.896 0.008 2 209 349 23 CYS C C 173.282 0.000 1 210 349 23 CYS CA C 63.320 0.000 1 211 349 23 CYS CB C 28.119 0.000 1 212 349 23 CYS N N 113.504 0.005 1 213 350 24 PHE H H 8.412 0.004 1 214 350 24 PHE HA H 5.248 0.004 1 215 350 24 PHE HB2 H 3.673 0.005 2 216 350 24 PHE HB3 H 2.288 0.003 2 217 350 24 PHE HD1 H 7.192 0.004 3 218 350 24 PHE HD2 H 7.192 0.004 3 219 350 24 PHE HE1 H 7.290 0.003 3 220 350 24 PHE HE2 H 7.290 0.003 3 221 350 24 PHE C C 174.684 0.000 1 222 350 24 PHE CA C 57.124 0.000 1 223 350 24 PHE CB C 40.153 0.027 1 224 350 24 PHE N N 117.559 0.002 1 225 351 25 ILE H H 9.703 0.003 1 226 351 25 ILE HA H 4.877 0.006 1 227 351 25 ILE HB H 2.088 0.004 1 228 351 25 ILE HG12 H 1.807 0.004 2 229 351 25 ILE HG13 H 1.674 0.004 2 230 351 25 ILE HG2 H 0.962 0.005 1 231 351 25 ILE HD1 H 0.712 0.004 1 232 351 25 ILE C C 173.775 0.000 1 233 351 25 ILE CA C 56.862 0.000 1 234 351 25 ILE CB C 40.043 0.000 1 235 351 25 ILE CG1 C 26.571 0.000 1 236 351 25 ILE CG2 C 19.420 0.000 1 237 351 25 ILE CD1 C 11.712 0.000 1 238 351 25 ILE N N 121.862 0.005 1 239 352 26 TYR H H 9.395 0.003 1 240 352 26 TYR HA H 4.729 0.005 1 241 352 26 TYR HB2 H 3.104 0.005 2 242 352 26 TYR HB3 H 2.222 0.004 2 243 352 26 TYR HD1 H 6.856 0.003 3 244 352 26 TYR HD2 H 6.856 0.003 3 245 352 26 TYR HE1 H 6.684 0.003 3 246 352 26 TYR HE2 H 6.684 0.003 3 247 352 26 TYR C C 173.208 0.000 1 248 352 26 TYR CB C 41.940 0.013 1 249 352 26 TYR N N 127.422 0.004 1 250 353 27 CYS H H 8.709 0.006 1 251 353 27 CYS HA H 5.634 0.003 1 252 353 27 CYS HB2 H 2.671 0.003 2 253 353 27 CYS HB3 H 2.260 0.006 2 254 353 27 CYS HG H 1.433 0.002 1 255 353 27 CYS C C 172.038 0.000 1 256 353 27 CYS CA C 55.862 0.000 1 257 353 27 CYS CB C 29.687 0.000 1 258 353 27 CYS N N 128.796 0.006 1 259 354 28 SER H H 9.462 0.003 1 260 354 28 SER HA H 5.574 0.004 1 261 354 28 SER HB2 H 4.334 0.005 2 262 354 28 SER HB3 H 3.975 0.004 2 263 354 28 SER C C 173.380 0.000 1 264 354 28 SER CA C 56.788 0.000 1 265 354 28 SER CB C 67.119 0.000 1 266 354 28 SER N N 122.219 0.007 1 267 355 29 ASN H H 8.566 0.004 1 268 355 29 ASN HA H 4.376 0.008 1 269 355 29 ASN HB2 H 3.676 0.005 2 270 355 29 ASN HB3 H 2.737 0.003 2 271 355 29 ASN HD21 H 6.755 0.006 1 272 355 29 ASN HD22 H 7.919 0.003 1 273 355 29 ASN C C 174.593 0.000 1 274 355 29 ASN CA C 53.733 0.000 1 275 355 29 ASN CB C 38.325 0.000 1 276 355 29 ASN N N 114.875 0.000 1 277 355 29 ASN ND2 N 110.817 0.000 1 278 356 30 LEU H H 8.783 0.004 1 279 356 30 LEU HA H 4.252 0.002 1 280 356 30 LEU HB2 H 1.428 0.004 2 281 356 30 LEU HB3 H 1.302 0.003 2 282 356 30 LEU HG H 1.548 0.003 1 283 356 30 LEU HD1 H 0.846 0.006 2 284 356 30 LEU HD2 H 0.636 0.005 2 285 356 30 LEU CA C 54.227 0.000 1 286 356 30 LEU CB C 40.986 0.000 1 287 356 30 LEU CG C 27.668 0.000 1 288 356 30 LEU CD1 C 24.665 0.000 2 289 356 30 LEU CD2 C 27.740 0.000 2 290 356 30 LEU N N 115.330 0.000 1 291 357 31 PRO HA H 4.462 0.003 1 292 357 31 PRO HB2 H 2.423 0.005 2 293 357 31 PRO HB3 H 1.799 0.002 2 294 357 31 PRO HG2 H 2.176 0.003 2 295 357 31 PRO HG3 H 1.910 0.004 2 296 357 31 PRO HD2 H 3.891 0.003 2 297 357 31 PRO HD3 H 3.691 0.006 2 298 357 31 PRO CA C 62.861 0.000 1 299 357 31 PRO CB C 31.705 0.000 1 300 357 31 PRO CG C 28.070 0.000 1 301 357 31 PRO CD C 50.228 0.000 1 302 358 32 PHE H H 9.179 0.002 1 303 358 32 PHE HA H 4.477 0.004 1 304 358 32 PHE HB2 H 3.262 0.004 2 305 358 32 PHE HB3 H 3.195 0.004 2 306 358 32 PHE HD1 H 7.196 0.003 3 307 358 32 PHE HD2 H 7.196 0.003 3 308 358 32 PHE HE1 H 7.298 0.003 3 309 358 32 PHE HE2 H 7.298 0.003 3 310 358 32 PHE CA C 58.773 0.000 1 311 358 32 PHE CB C 37.249 0.002 1 312 359 33 SER H H 7.886 0.003 1 313 359 33 SER HA H 4.322 0.005 1 314 359 33 SER HB2 H 4.126 0.004 2 315 359 33 SER HB3 H 3.775 0.005 2 316 359 33 SER C C 174.469 0.000 1 317 359 33 SER CA C 58.445 0.000 1 318 359 33 SER CB C 63.157 0.000 1 319 359 33 SER N N 112.113 0.000 1 320 360 34 THR H H 7.578 0.010 1 321 360 34 THR HA H 3.985 0.003 1 322 360 34 THR HB H 4.008 0.006 1 323 360 34 THR HG1 H 6.130 0.002 1 324 360 34 THR HG2 H 1.398 0.002 1 325 360 34 THR C C 172.629 0.000 1 326 360 34 THR CA C 65.828 0.000 1 327 360 34 THR CB C 69.263 0.000 1 328 360 34 THR CG2 C 22.373 0.000 1 329 360 34 THR N N 120.161 0.008 1 330 361 35 ALA H H 9.728 0.003 1 331 361 35 ALA HA H 4.858 0.006 1 332 361 35 ALA HB H 1.572 0.004 1 333 361 35 ALA C C 178.432 0.000 1 334 361 35 ALA CB C 21.595 0.000 1 335 361 35 ALA N N 131.908 0.000 1 336 362 36 ARG H H 9.146 0.004 1 337 362 36 ARG HA H 3.742 0.005 1 338 362 36 ARG HB2 H 2.005 0.003 2 339 362 36 ARG HB3 H 1.846 0.007 2 340 362 36 ARG HG2 H 1.676 0.005 2 341 362 36 ARG HG3 H 1.655 0.006 2 342 362 36 ARG HD2 H 3.484 0.003 2 343 362 36 ARG HD3 H 3.284 0.004 2 344 362 36 ARG HE H 7.387 0.003 1 345 362 36 ARG C C 178.911 0.000 1 346 362 36 ARG CA C 61.052 0.000 1 347 362 36 ARG CB C 29.222 0.000 1 348 362 36 ARG CG C 28.769 0.000 1 349 362 36 ARG CD C 43.809 0.000 1 350 362 36 ARG N N 123.089 0.011 1 351 362 36 ARG NE N 87.138 0.000 1 352 363 37 SER H H 8.542 0.003 1 353 363 37 SER HA H 4.245 0.004 1 354 363 37 SER HB2 H 4.019 0.005 2 355 363 37 SER HB3 H 3.879 0.006 2 356 363 37 SER C C 177.428 0.000 1 357 363 37 SER CA C 61.746 0.000 1 358 363 37 SER CB C 61.841 0.000 1 359 363 37 SER N N 110.693 0.003 1 360 364 38 ASP H H 7.324 0.003 1 361 364 38 ASP HA H 4.506 0.004 1 362 364 38 ASP HB2 H 3.304 0.003 2 363 364 38 ASP HB3 H 2.976 0.004 2 364 364 38 ASP C C 178.851 0.000 1 365 364 38 ASP CA C 57.314 0.000 1 366 364 38 ASP CB C 41.201 0.000 1 367 364 38 ASP N N 120.802 0.006 1 368 365 39 LEU H H 7.860 0.002 1 369 365 39 LEU HA H 3.986 0.002 1 370 365 39 LEU HB2 H 2.022 0.004 2 371 365 39 LEU HB3 H 0.915 0.003 2 372 365 39 LEU HG H 1.857 0.002 1 373 365 39 LEU HD1 H 0.616 0.006 2 374 365 39 LEU HD2 H 0.568 0.004 2 375 365 39 LEU C C 179.427 0.000 1 376 365 39 LEU CA C 57.272 0.000 1 377 365 39 LEU CB C 41.145 0.000 1 378 365 39 LEU CG C 25.979 0.000 1 379 365 39 LEU CD1 C 22.362 0.000 2 380 365 39 LEU CD2 C 25.967 0.000 2 381 365 39 LEU N N 116.278 0.004 1 382 366 40 PHE H H 7.327 0.003 1 383 366 40 PHE HA H 3.865 0.003 1 384 366 40 PHE HB2 H 3.198 0.003 2 385 366 40 PHE HB3 H 3.093 0.002 2 386 366 40 PHE HD1 H 7.360 0.003 3 387 366 40 PHE HD2 H 7.360 0.003 3 388 366 40 PHE HE1 H 7.140 0.003 3 389 366 40 PHE HE2 H 7.140 0.003 3 390 366 40 PHE C C 178.806 0.000 1 391 366 40 PHE CA C 62.476 0.000 1 392 366 40 PHE CB C 38.288 0.027 1 393 366 40 PHE N N 117.171 0.000 1 394 367 41 ASP H H 7.445 0.004 1 395 367 41 ASP HA H 4.480 0.004 1 396 367 41 ASP HB2 H 2.862 0.003 2 397 367 41 ASP HB3 H 2.763 0.007 2 398 367 41 ASP C C 176.534 0.000 1 399 367 41 ASP CA C 57.056 0.000 1 400 367 41 ASP CB C 40.638 0.000 1 401 367 41 ASP N N 120.564 0.007 1 402 368 42 LEU H H 7.606 0.003 1 403 368 42 LEU HA H 4.025 0.002 1 404 368 42 LEU HB2 H 1.176 0.003 2 405 368 42 LEU HB3 H 1.076 0.003 2 406 368 42 LEU HG H 0.151 0.006 1 407 368 42 LEU HD1 H 0.242 0.003 2 408 368 42 LEU HD2 H -0.285 0.003 2 409 368 42 LEU C C 176.145 0.000 1 410 368 42 LEU CA C 56.873 0.000 1 411 368 42 LEU CB C 43.319 0.000 1 412 368 42 LEU CG C 25.556 0.000 1 413 368 42 LEU CD1 C 21.850 0.000 2 414 368 42 LEU CD2 C 24.966 0.000 2 415 368 42 LEU N N 119.432 0.007 1 416 369 43 PHE H H 8.345 0.003 1 417 369 43 PHE HA H 4.232 0.006 1 418 369 43 PHE HB2 H 3.208 0.003 2 419 369 43 PHE HB3 H 2.628 0.004 2 420 369 43 PHE HD1 H 7.484 0.003 3 421 369 43 PHE HD2 H 7.484 0.003 3 422 369 43 PHE HE1 H 6.866 0.003 3 423 369 43 PHE HE2 H 6.866 0.003 3 424 369 43 PHE HZ H 7.144 0.003 1 425 369 43 PHE C C 178.931 0.000 1 426 369 43 PHE CA C 59.997 0.000 1 427 369 43 PHE CB C 38.252 0.020 1 428 369 43 PHE N N 112.071 0.005 1 429 370 44 GLY H H 7.930 0.006 1 430 370 44 GLY HA2 H 4.467 0.004 2 431 370 44 GLY HA3 H 4.351 0.004 2 432 370 44 GLY CA C 47.798 0.000 1 433 370 44 GLY N N 112.888 0.013 1 434 371 45 PRO HA H 4.303 0.005 1 435 371 45 PRO HB2 H 2.405 0.002 2 436 371 45 PRO HB3 H 1.573 0.003 2 437 371 45 PRO HG2 H 2.070 0.004 2 438 371 45 PRO HG3 H 1.907 0.003 2 439 371 45 PRO HD2 H 3.655 0.004 2 440 371 45 PRO HD3 H 3.241 0.003 2 441 371 45 PRO C C 177.165 0.000 1 442 371 45 PRO CA C 64.983 0.000 1 443 371 45 PRO CB C 31.938 0.000 1 444 371 45 PRO CG C 28.422 0.000 1 445 371 45 PRO CD C 52.202 0.000 1 446 372 46 ILE H H 6.958 0.003 1 447 372 46 ILE HA H 3.768 0.003 1 448 372 46 ILE HB H 2.205 0.004 1 449 372 46 ILE HG12 H 1.406 0.003 2 450 372 46 ILE HG2 H 0.767 0.003 1 451 372 46 ILE HD1 H 0.693 0.004 1 452 372 46 ILE C C 175.350 0.000 1 453 372 46 ILE CA C 61.367 0.000 1 454 372 46 ILE CB C 37.369 0.000 1 455 372 46 ILE CG1 C 28.738 0.000 1 456 372 46 ILE CG2 C 19.162 0.000 1 457 372 46 ILE CD1 C 11.256 0.000 1 458 372 46 ILE N N 114.504 0.003 1 459 373 47 GLY H H 7.378 0.004 1 460 373 47 GLY HA2 H 4.235 0.005 2 461 373 47 GLY HA3 H 3.883 0.003 2 462 373 47 GLY C C 170.883 0.000 1 463 373 47 GLY CA C 44.944 0.000 1 464 373 47 GLY N N 104.318 0.000 1 465 374 48 LYS H H 8.142 0.004 1 466 374 48 LYS HA H 4.189 0.005 1 467 374 48 LYS HB2 H 1.849 0.004 2 468 374 48 LYS HG2 H 1.415 0.003 2 469 374 48 LYS HG3 H 1.317 0.005 2 470 374 48 LYS HD2 H 1.719 0.005 2 471 374 48 LYS HD3 H 1.629 0.005 2 472 374 48 LYS HE2 H 2.997 0.005 2 473 374 48 LYS C C 176.856 0.000 1 474 374 48 LYS CA C 58.072 0.000 1 475 374 48 LYS CB C 32.810 0.000 1 476 374 48 LYS CG C 24.887 0.000 1 477 374 48 LYS CD C 29.228 0.000 1 478 374 48 LYS CE C 42.295 0.000 1 479 374 48 LYS N N 117.509 0.007 1 480 375 49 ILE H H 8.618 0.003 1 481 375 49 ILE HA H 4.034 0.003 1 482 375 49 ILE HB H 1.614 0.002 1 483 375 49 ILE HG12 H 1.784 0.002 2 484 375 49 ILE HG13 H 0.183 0.005 2 485 375 49 ILE HG2 H 0.292 0.003 1 486 375 49 ILE HD1 H 0.283 0.003 1 487 375 49 ILE C C 176.114 0.000 1 488 375 49 ILE CA C 60.410 0.000 1 489 375 49 ILE CB C 40.568 0.000 1 490 375 49 ILE CG1 C 27.564 0.000 1 491 375 49 ILE CG2 C 18.446 0.000 1 492 375 49 ILE CD1 C 14.061 0.000 1 493 375 49 ILE N N 128.142 0.012 1 494 376 50 ASN H H 8.887 0.002 1 495 376 50 ASN HA H 4.741 0.003 1 496 376 50 ASN HB2 H 2.584 0.005 2 497 376 50 ASN HB3 H 2.025 0.003 2 498 376 50 ASN HD21 H 7.157 0.004 1 499 376 50 ASN HD22 H 7.121 0.001 1 500 376 50 ASN C C 175.240 0.000 1 501 376 50 ASN CA C 53.588 0.000 1 502 376 50 ASN CB C 39.260 0.000 1 503 376 50 ASN N N 125.368 0.000 1 504 376 50 ASN ND2 N 109.187 0.000 1 505 377 51 ASN H H 7.318 0.004 1 506 377 51 ASN HA H 4.583 0.005 1 507 377 51 ASN HB2 H 2.517 0.003 2 508 377 51 ASN HB3 H 1.539 0.007 2 509 377 51 ASN HD21 H 7.038 0.002 1 510 377 51 ASN HD22 H 7.389 0.006 1 511 377 51 ASN C C 171.812 0.000 1 512 377 51 ASN CA C 52.860 0.000 1 513 377 51 ASN CB C 45.153 0.000 1 514 377 51 ASN N N 115.475 0.009 1 515 377 51 ASN ND2 N 115.955 0.000 1 516 378 52 ALA H H 8.599 0.003 1 517 378 52 ALA HA H 4.936 0.003 1 518 378 52 ALA HB H 0.728 0.004 1 519 378 52 ALA C C 174.171 0.000 1 520 378 52 ALA CA C 52.279 0.000 1 521 378 52 ALA CB C 21.364 0.000 1 522 378 52 ALA N N 123.304 0.005 1 523 379 53 GLU H H 8.281 0.004 1 524 379 53 GLU HA H 4.703 0.007 1 525 379 53 GLU HB2 H 1.445 0.005 2 526 379 53 GLU HB3 H 2.302 0.002 2 527 379 53 GLU HG2 H 1.978 0.003 2 528 379 53 GLU HG3 H 1.652 0.003 2 529 379 53 GLU C C 175.279 0.000 1 530 379 53 GLU CA C 53.706 0.000 1 531 379 53 GLU CB C 34.662 0.000 1 532 379 53 GLU CG C 34.799 0.000 1 533 379 53 GLU N N 115.865 0.000 1 534 380 54 LEU H H 9.226 0.002 1 535 380 54 LEU HA H 4.740 0.002 1 536 380 54 LEU HB2 H 1.648 0.003 2 537 380 54 LEU HB3 H 1.494 0.004 2 538 380 54 LEU HG H 1.552 0.006 1 539 380 54 LEU HD1 H 0.869 0.004 2 540 380 54 LEU HD2 H 0.769 0.002 2 541 380 54 LEU C C 177.196 0.000 1 542 380 54 LEU CA C 53.694 0.000 1 543 380 54 LEU CB C 42.181 0.000 1 544 380 54 LEU CG C 27.588 0.000 1 545 380 54 LEU CD1 C 26.077 0.000 2 546 380 54 LEU CD2 C 23.313 0.000 2 547 380 54 LEU N N 121.221 0.004 1 548 381 55 LYS H H 8.666 0.003 1 549 381 55 LYS HA H 4.661 0.004 1 550 381 55 LYS HB2 H 1.889 0.004 2 551 381 55 LYS HB3 H 1.311 0.005 2 552 381 55 LYS HG2 H 1.509 0.007 2 553 381 55 LYS HG3 H 1.640 0.003 2 554 381 55 LYS HD2 H 1.707 0.003 2 555 381 55 LYS HE2 H 3.194 0.003 2 556 381 55 LYS HE3 H 3.150 0.008 2 557 381 55 LYS CA C 53.835 0.000 1 558 381 55 LYS CB C 34.425 0.000 1 559 381 55 LYS CG C 30.510 0.000 1 560 381 55 LYS CD C 24.710 0.000 1 561 381 55 LYS CE C 42.536 0.000 1 562 381 55 LYS N N 125.411 0.000 1 563 382 56 PRO HA H 4.892 0.002 1 564 382 56 PRO HB2 H 2.281 0.002 2 565 382 56 PRO HB3 H 1.985 0.004 2 566 382 56 PRO HG2 H 1.937 0.003 2 567 382 56 PRO HD2 H 4.061 0.002 2 568 382 56 PRO HD3 H 3.700 0.005 2 569 382 56 PRO C C 175.862 0.000 1 570 382 56 PRO CA C 62.380 0.000 1 571 382 56 PRO CB C 33.002 0.000 1 572 382 56 PRO CG C 26.456 0.000 1 573 382 56 PRO CD C 50.458 0.000 1 574 383 57 GLN H H 8.730 0.003 1 575 383 57 GLN HA H 4.674 0.007 1 576 383 57 GLN HB2 H 2.160 0.003 2 577 383 57 GLN HB3 H 1.853 0.003 2 578 383 57 GLN HG2 H 2.398 0.003 2 579 383 57 GLN HG3 H 2.333 0.003 2 580 383 57 GLN HE21 H 6.800 0.004 1 581 383 57 GLN HE22 H 6.977 0.002 1 582 383 57 GLN CA C 55.004 0.000 1 583 383 57 GLN CB C 31.028 0.000 1 584 383 57 GLN CG C 32.734 0.000 1 585 383 57 GLN N N 116.126 0.012 1 586 383 57 GLN NE2 N 113.570 0.000 1 587 384 58 GLU H H 8.775 0.002 1 588 384 58 GLU HA H 4.094 0.003 1 589 384 58 GLU HB2 H 2.034 0.004 2 590 384 58 GLU HG2 H 2.297 0.002 2 591 384 58 GLU CA C 59.023 0.000 1 592 384 58 GLU CB C 30.110 0.000 1 593 384 58 GLU CG C 36.352 0.000 1 594 384 58 GLU N N 122.808 0.000 1 595 385 59 ASN H H 8.669 0.004 1 596 385 59 ASN HA H 4.521 0.002 1 597 385 59 ASN HB2 H 3.164 0.005 2 598 385 59 ASN HB3 H 2.877 0.004 2 599 385 59 ASN HD21 H 6.601 0.005 1 600 385 59 ASN HD22 H 7.372 0.004 1 601 385 59 ASN C C 176.919 0.000 1 602 385 59 ASN CA C 53.173 0.000 1 603 385 59 ASN CB C 37.502 0.000 1 604 385 59 ASN N N 116.384 0.000 1 605 385 59 ASN ND2 N 108.684 0.000 1 606 386 60 GLY H H 8.202 0.006 1 607 386 60 GLY HA2 H 4.127 0.005 2 608 386 60 GLY HA3 H 3.834 0.004 2 609 386 60 GLY C C 174.412 0.000 1 610 386 60 GLY CA C 45.845 0.000 1 611 386 60 GLY N N 106.569 0.014 1 612 387 61 GLN H H 7.998 0.003 1 613 387 61 GLN HA H 4.590 0.004 1 614 387 61 GLN HB2 H 2.067 0.002 2 615 387 61 GLN HB3 H 1.955 0.004 2 616 387 61 GLN HG2 H 2.297 0.006 2 617 387 61 GLN HG3 H 2.205 0.003 2 618 387 61 GLN HE21 H 6.864 0.004 1 619 387 61 GLN HE22 H 7.479 0.002 1 620 387 61 GLN CA C 53.497 0.000 1 621 387 61 GLN CB C 27.754 0.000 1 622 387 61 GLN CG C 33.459 0.000 1 623 387 61 GLN N N 120.270 0.010 1 624 387 61 GLN NE2 N 112.729 0.000 1 625 388 62 PRO HA H 4.526 0.005 1 626 388 62 PRO HB2 H 2.370 0.005 2 627 388 62 PRO HB3 H 1.445 0.002 2 628 388 62 PRO HG2 H 1.972 0.006 2 629 388 62 PRO HG3 H 1.826 0.005 2 630 388 62 PRO HD2 H 3.790 0.003 2 631 388 62 PRO HD3 H 3.468 0.003 2 632 388 62 PRO C C 176.554 0.000 1 633 388 62 PRO CA C 63.055 0.000 1 634 388 62 PRO CB C 32.368 0.000 1 635 388 62 PRO CG C 27.804 0.000 1 636 388 62 PRO CD C 50.447 0.000 1 637 389 63 THR H H 8.449 0.004 1 638 389 63 THR HA H 4.292 0.003 1 639 389 63 THR HB H 4.307 0.004 1 640 389 63 THR HG1 H 5.321 0.004 1 641 389 63 THR HG2 H 1.225 0.002 1 642 389 63 THR C C 177.599 0.000 1 643 389 63 THR CA C 61.723 0.000 1 644 389 63 THR CB C 71.140 0.000 1 645 389 63 THR CG2 C 22.019 0.000 1 646 389 63 THR N N 108.985 0.002 1 647 390 64 GLY H H 9.049 0.005 1 648 390 64 GLY HA2 H 4.253 0.006 2 649 390 64 GLY HA3 H 3.799 0.006 2 650 390 64 GLY C C 172.086 0.000 1 651 390 64 GLY CA C 46.834 0.000 1 652 390 64 GLY N N 113.310 0.007 1 653 391 65 VAL H H 7.809 0.002 1 654 391 65 VAL HA H 5.171 0.004 1 655 391 65 VAL HB H 1.854 0.006 1 656 391 65 VAL HG1 H 0.967 0.007 2 657 391 65 VAL HG2 H 0.429 0.001 2 658 391 65 VAL C C 174.787 0.000 1 659 391 65 VAL CA C 60.070 0.000 1 660 391 65 VAL CB C 34.197 0.000 1 661 391 65 VAL CG1 C 21.588 0.000 2 662 391 65 VAL CG2 C 21.798 0.000 2 663 391 65 VAL N N 119.036 0.007 1 664 392 66 ALA H H 9.107 0.003 1 665 392 66 ALA HA H 5.112 0.004 1 666 392 66 ALA HB H 0.997 0.003 1 667 392 66 ALA C C 174.237 0.000 1 668 392 66 ALA CA C 49.720 0.000 1 669 392 66 ALA CB C 25.613 0.000 1 670 392 66 ALA N N 126.730 0.005 1 671 393 67 VAL H H 8.300 0.003 1 672 393 67 VAL HA H 4.950 0.005 1 673 393 67 VAL HB H 1.764 0.004 1 674 393 67 VAL HG1 H 0.865 0.004 2 675 393 67 VAL HG2 H 0.771 0.003 2 676 393 67 VAL C C 174.280 0.000 1 677 393 67 VAL CA C 60.457 0.000 1 678 393 67 VAL CB C 34.420 0.000 1 679 393 67 VAL CG1 C 21.490 0.000 2 680 393 67 VAL CG2 C 21.825 0.000 2 681 393 67 VAL N N 117.635 0.015 1 682 394 68 VAL H H 8.745 0.003 1 683 394 68 VAL HA H 4.213 0.003 1 684 394 68 VAL HB H 1.284 0.004 1 685 394 68 VAL HG1 H 0.000 0.003 2 686 394 68 VAL HG2 H -0.280 0.002 2 687 394 68 VAL C C 172.839 0.000 1 688 394 68 VAL CA C 60.812 0.000 1 689 394 68 VAL CB C 34.885 0.000 1 690 394 68 VAL CG1 C 20.573 0.000 2 691 394 68 VAL CG2 C 18.940 0.000 2 692 394 68 VAL N N 126.499 0.016 1 693 395 69 GLU H H 8.859 0.003 1 694 395 69 GLU HA H 4.341 0.005 1 695 395 69 GLU HB2 H 1.892 0.003 2 696 395 69 GLU HB3 H 1.427 0.005 2 697 395 69 GLU HG2 H 1.327 0.005 2 698 395 69 GLU HG3 H 0.759 0.009 2 699 395 69 GLU C C 175.731 0.000 1 700 395 69 GLU CA C 53.829 0.000 1 701 395 69 GLU CB C 32.740 0.000 1 702 395 69 GLU CG C 35.101 0.000 1 703 395 69 GLU N N 127.182 0.001 1 704 396 70 TYR H H 8.447 0.006 1 705 396 70 TYR HA H 4.678 0.005 1 706 396 70 TYR HB2 H 3.556 0.002 2 707 396 70 TYR HB3 H 2.692 0.004 2 708 396 70 TYR HD1 H 6.966 0.002 3 709 396 70 TYR HD2 H 6.966 0.002 3 710 396 70 TYR HE1 H 6.726 0.003 3 711 396 70 TYR HE2 H 6.726 0.003 3 712 396 70 TYR HH H 7.750 0.001 1 713 396 70 TYR C C 175.308 0.000 1 714 396 70 TYR CA C 59.814 0.000 1 715 396 70 TYR CB C 39.262 0.004 1 716 396 70 TYR N N 128.326 0.006 1 717 397 71 GLU H H 7.903 0.004 1 718 397 71 GLU HA H 4.092 0.004 1 719 397 71 GLU HB2 H 1.972 0.006 2 720 397 71 GLU HG2 H 2.203 0.004 2 721 397 71 GLU C C 175.741 0.000 1 722 397 71 GLU CA C 58.906 0.000 1 723 397 71 GLU CB C 30.293 0.000 1 724 397 71 GLU CG C 36.200 0.000 1 725 397 71 GLU N N 120.666 0.008 1 726 398 72 ASN H H 9.397 0.007 1 727 398 72 ASN HA H 5.046 0.003 1 728 398 72 ASN HB2 H 2.785 0.004 2 729 398 72 ASN HB3 H 2.699 0.005 2 730 398 72 ASN HD21 H 7.254 0.003 1 731 398 72 ASN HD22 H 7.593 0.003 1 732 398 72 ASN C C 175.515 0.000 1 733 398 72 ASN CA C 51.740 0.000 1 734 398 72 ASN CB C 40.642 0.000 1 735 398 72 ASN N N 115.019 0.006 1 736 398 72 ASN ND2 N 115.975 0.000 1 737 399 73 LEU H H 8.654 0.004 1 738 399 73 LEU HA H 4.044 0.003 1 739 399 73 LEU HB2 H 1.591 0.005 2 740 399 73 LEU HG H 1.600 0.002 1 741 399 73 LEU HD1 H 0.832 0.010 2 742 399 73 LEU HD2 H 0.793 0.011 2 743 399 73 LEU C C 177.676 0.000 1 744 399 73 LEU CA C 58.347 0.000 1 745 399 73 LEU CB C 42.456 0.000 1 746 399 73 LEU CG C 26.723 0.000 1 747 399 73 LEU CD1 C 23.892 0.000 2 748 399 73 LEU CD2 C 25.439 0.000 2 749 399 73 LEU N N 128.010 0.006 1 750 400 74 VAL H H 7.925 0.004 1 751 400 74 VAL HA H 4.054 0.003 1 752 400 74 VAL HB H 2.080 0.003 1 753 400 74 VAL HG1 H 0.950 0.005 2 754 400 74 VAL HG2 H 0.927 0.003 2 755 400 74 VAL C C 177.821 0.000 1 756 400 74 VAL CA C 64.440 0.000 1 757 400 74 VAL CB C 31.257 0.000 1 758 400 74 VAL CG1 C 21.183 0.000 2 759 400 74 VAL CG2 C 19.999 0.000 2 760 400 74 VAL N N 110.788 0.013 1 761 401 75 ASP H H 7.163 0.003 1 762 401 75 ASP HA H 4.432 0.003 1 763 401 75 ASP HB2 H 2.839 0.005 2 764 401 75 ASP HB3 H 2.065 0.005 2 765 401 75 ASP C C 176.801 0.000 1 766 401 75 ASP CA C 56.569 0.000 1 767 401 75 ASP CB C 39.589 0.000 1 768 401 75 ASP N N 122.075 0.006 1 769 402 76 ALA H H 7.040 0.003 1 770 402 76 ALA HA H 3.680 0.004 1 771 402 76 ALA HB H 1.797 0.002 1 772 402 76 ALA C C 179.290 0.000 1 773 402 76 ALA CA C 55.829 0.000 1 774 402 76 ALA CB C 18.024 0.000 1 775 402 76 ALA N N 123.673 0.000 1 776 403 77 ASP H H 8.143 0.002 1 777 403 77 ASP HA H 4.264 0.007 1 778 403 77 ASP HB2 H 3.043 0.003 2 779 403 77 ASP HB3 H 2.721 0.004 2 780 403 77 ASP C C 179.556 0.000 1 781 403 77 ASP CA C 57.170 0.000 1 782 403 77 ASP CB C 40.371 0.000 1 783 403 77 ASP N N 115.375 0.000 1 784 404 78 PHE H H 7.969 0.006 1 785 404 78 PHE HA H 4.352 0.004 1 786 404 78 PHE HB2 H 3.331 0.005 2 787 404 78 PHE HB3 H 3.057 0.004 2 788 404 78 PHE HD1 H 7.330 0.003 3 789 404 78 PHE HD2 H 7.330 0.003 3 790 404 78 PHE HE1 H 7.333 0.001 3 791 404 78 PHE HE2 H 7.333 0.001 3 792 404 78 PHE C C 176.521 0.000 1 793 404 78 PHE CA C 60.078 0.000 1 794 404 78 PHE CB C 38.732 0.000 1 795 404 78 PHE N N 120.618 0.000 1 796 405 79 CYS H H 8.469 0.004 1 797 405 79 CYS HA H 3.716 0.005 1 798 405 79 CYS HB2 H 3.355 0.007 2 799 405 79 CYS HB3 H 2.963 0.003 2 800 405 79 CYS HG H 1.836 0.003 1 801 405 79 CYS C C 176.162 0.000 1 802 405 79 CYS CA C 63.307 0.000 1 803 405 79 CYS CB C 26.159 0.000 1 804 405 79 CYS N N 120.485 0.015 1 805 406 80 ILE H H 7.326 0.003 1 806 406 80 ILE HA H 3.320 0.004 1 807 406 80 ILE HB H 1.755 0.003 1 808 406 80 ILE HG12 H 1.301 0.004 2 809 406 80 ILE HG13 H 0.661 0.005 2 810 406 80 ILE HG2 H 0.772 0.004 1 811 406 80 ILE HD1 H 0.008 0.002 1 812 406 80 ILE C C 178.177 0.000 1 813 406 80 ILE CA C 65.410 0.000 1 814 406 80 ILE CB C 38.091 0.000 1 815 406 80 ILE CG1 C 29.395 0.000 1 816 406 80 ILE CG2 C 17.543 0.000 1 817 406 80 ILE CD1 C 12.350 0.000 1 818 406 80 ILE N N 116.809 0.006 1 819 407 81 GLN H H 7.372 0.004 1 820 407 81 GLN HA H 3.932 0.004 1 821 407 81 GLN HB2 H 2.109 0.005 2 822 407 81 GLN HG2 H 2.488 0.005 2 823 407 81 GLN HG3 H 2.348 0.006 2 824 407 81 GLN HE21 H 7.456 0.002 1 825 407 81 GLN HE22 H 6.844 0.003 1 826 407 81 GLN C C 178.126 0.000 1 827 407 81 GLN CA C 58.698 0.000 1 828 407 81 GLN CB C 28.988 0.000 1 829 407 81 GLN CG C 33.588 0.000 1 830 407 81 GLN N N 116.691 0.007 1 831 407 81 GLN NE2 N 111.501 0.000 1 832 408 82 LYS H H 8.554 0.002 1 833 408 82 LYS HA H 4.103 0.004 1 834 408 82 LYS HB2 H 1.384 0.002 2 835 408 82 LYS HB3 H 1.330 0.006 2 836 408 82 LYS HG2 H 1.104 0.006 2 837 408 82 LYS HG3 H 1.034 0.003 2 838 408 82 LYS HD2 H 1.502 0.003 2 839 408 82 LYS HD3 H 1.391 0.004 2 840 408 82 LYS HE2 H 2.795 0.006 2 841 408 82 LYS C C 178.435 0.000 1 842 408 82 LYS CA C 57.639 0.000 1 843 408 82 LYS CB C 33.506 0.000 1 844 408 82 LYS CG C 24.743 0.000 1 845 408 82 LYS CD C 28.587 0.000 1 846 408 82 LYS CE C 42.139 0.000 1 847 408 82 LYS N N 116.463 0.008 1 848 409 83 LEU H H 8.490 0.003 1 849 409 83 LEU HA H 4.525 0.004 1 850 409 83 LEU HB2 H 1.955 0.003 2 851 409 83 LEU HB3 H 1.192 0.003 2 852 409 83 LEU HG H 1.183 0.006 1 853 409 83 LEU HD1 H 0.353 0.003 2 854 409 83 LEU HD2 H 0.066 0.002 2 855 409 83 LEU C C 177.486 0.000 1 856 409 83 LEU CA C 54.712 0.000 1 857 409 83 LEU CB C 43.404 0.000 1 858 409 83 LEU CG C 27.050 0.000 1 859 409 83 LEU CD1 C 26.317 0.000 2 860 409 83 LEU CD2 C 22.308 0.000 2 861 409 83 LEU N N 114.998 0.004 1 862 410 84 ASN H H 7.682 0.004 1 863 410 84 ASN HA H 4.506 0.003 1 864 410 84 ASN HB2 H 2.953 0.003 2 865 410 84 ASN HD21 H 6.848 0.003 1 866 410 84 ASN HD22 H 7.707 0.003 1 867 410 84 ASN C C 177.314 0.000 1 868 410 84 ASN CA C 56.026 0.000 1 869 410 84 ASN CB C 38.405 0.000 1 870 410 84 ASN N N 118.029 0.009 1 871 410 84 ASN ND2 N 112.775 0.000 1 872 411 85 ASN H H 9.100 0.003 1 873 411 85 ASN HA H 4.445 0.005 1 874 411 85 ASN HB2 H 3.032 0.003 2 875 411 85 ASN HD21 H 7.529 0.005 1 876 411 85 ASN HD22 H 6.866 0.004 1 877 411 85 ASN C C 175.464 0.000 1 878 411 85 ASN CA C 55.517 0.000 1 879 411 85 ASN CB C 37.801 0.000 1 880 411 85 ASN N N 122.018 0.004 1 881 411 85 ASN ND2 N 113.827 0.000 1 882 412 86 TYR H H 8.023 0.004 1 883 412 86 TYR HA H 4.299 0.004 1 884 412 86 TYR HB2 H 3.146 0.003 2 885 412 86 TYR HB3 H 2.961 0.005 2 886 412 86 TYR HD1 H 6.978 0.003 3 887 412 86 TYR HD2 H 6.978 0.003 3 888 412 86 TYR HE1 H 6.779 0.004 3 889 412 86 TYR HE2 H 6.779 0.004 3 890 412 86 TYR C C 174.194 0.000 1 891 412 86 TYR CA C 58.425 0.000 1 892 412 86 TYR CB C 40.700 0.011 1 893 412 86 TYR N N 122.658 0.006 1 894 413 87 ASN H H 7.752 0.003 1 895 413 87 ASN HA H 4.768 0.006 1 896 413 87 ASN HB2 H 2.535 0.005 2 897 413 87 ASN HB3 H 2.433 0.005 2 898 413 87 ASN HD21 H 6.447 0.006 1 899 413 87 ASN HD22 H 7.176 0.003 1 900 413 87 ASN C C 172.571 0.000 1 901 413 87 ASN CB C 38.305 0.000 1 902 413 87 ASN N N 125.649 0.006 1 903 413 87 ASN ND2 N 109.930 0.000 1 904 414 88 TYR H H 8.886 0.002 1 905 414 88 TYR HA H 4.748 0.005 1 906 414 88 TYR HB2 H 2.944 0.003 2 907 414 88 TYR HB3 H 2.864 0.002 2 908 414 88 TYR HD1 H 7.061 0.003 3 909 414 88 TYR HD2 H 7.061 0.003 3 910 414 88 TYR HE1 H 6.784 0.003 3 911 414 88 TYR HE2 H 6.784 0.003 3 912 414 88 TYR C C 175.108 0.000 1 913 414 88 TYR CB C 40.837 0.014 1 914 414 88 TYR N N 129.272 0.001 1 915 415 89 GLY H H 8.537 0.005 1 916 415 89 GLY HA2 H 3.544 0.005 2 917 415 89 GLY HA3 H 3.432 0.004 2 918 415 89 GLY C C 175.043 0.000 1 919 415 89 GLY CA C 46.805 0.000 1 920 415 89 GLY N N 115.011 0.000 1 921 416 90 GLY H H 7.790 0.004 1 922 416 90 GLY HA2 H 4.217 0.004 2 923 416 90 GLY HA3 H 3.648 0.004 2 924 416 90 GLY C C 174.338 0.000 1 925 416 90 GLY CA C 45.058 0.000 1 926 416 90 GLY N N 104.798 0.007 1 927 417 91 CYS H H 7.554 0.003 1 928 417 91 CYS HA H 4.484 0.005 1 929 417 91 CYS HB2 H 3.431 0.004 2 930 417 91 CYS HB3 H 3.035 0.003 2 931 417 91 CYS C C 173.147 0.000 1 932 417 91 CYS CA C 58.131 0.000 1 933 417 91 CYS CB C 30.636 0.000 1 934 417 91 CYS N N 120.490 0.043 1 935 418 92 SER H H 8.395 0.003 1 936 418 92 SER HA H 4.653 0.003 1 937 418 92 SER HB2 H 3.773 0.003 2 938 418 92 SER HB3 H 3.673 0.005 2 939 418 92 SER C C 175.139 0.000 1 940 418 92 SER CA C 57.067 0.000 1 941 418 92 SER CB C 62.571 0.000 1 942 418 92 SER N N 117.407 0.026 1 943 419 93 LEU H H 9.033 0.002 1 944 419 93 LEU HA H 4.341 0.003 1 945 419 93 LEU HB2 H 2.368 0.003 2 946 419 93 LEU HB3 H 1.430 0.003 2 947 419 93 LEU HG H 2.337 0.004 1 948 419 93 LEU HD1 H 0.907 0.002 2 949 419 93 LEU HD2 H 0.867 0.004 2 950 419 93 LEU C C 177.225 0.000 1 951 419 93 LEU CA C 56.258 0.000 1 952 419 93 LEU CB C 42.033 0.000 1 953 419 93 LEU CG C 26.431 0.000 1 954 419 93 LEU CD1 C 26.350 0.000 2 955 419 93 LEU CD2 C 22.952 0.000 2 956 419 93 LEU N N 129.091 0.008 1 957 420 94 GLN H H 8.241 0.003 1 958 420 94 GLN HA H 5.014 0.003 1 959 420 94 GLN HB2 H 2.410 0.004 2 960 420 94 GLN HB3 H 2.058 0.002 2 961 420 94 GLN HG2 H 2.470 0.004 2 962 420 94 GLN HG3 H 2.406 0.002 2 963 420 94 GLN HE21 H 6.901 0.002 1 964 420 94 GLN HE22 H 7.285 0.005 1 965 420 94 GLN C C 175.116 0.000 1 966 420 94 GLN CA C 54.237 0.000 1 967 420 94 GLN CB C 29.100 0.000 1 968 420 94 GLN CG C 33.432 0.000 1 969 420 94 GLN N N 120.940 0.004 1 970 420 94 GLN NE2 N 113.772 0.000 1 971 421 95 ILE H H 8.741 0.002 1 972 421 95 ILE HA H 5.344 0.003 1 973 421 95 ILE HB H 1.522 0.005 1 974 421 95 ILE HG12 H 1.580 0.003 2 975 421 95 ILE HG13 H 1.245 0.006 2 976 421 95 ILE HG2 H 0.926 0.005 1 977 421 95 ILE HD1 H 0.902 0.004 1 978 421 95 ILE C C 173.854 0.000 1 979 421 95 ILE CA C 59.574 0.000 1 980 421 95 ILE CB C 40.541 0.000 1 981 421 95 ILE CG1 C 28.106 0.000 1 982 421 95 ILE CG2 C 19.738 0.000 1 983 421 95 ILE CD1 C 13.849 0.000 1 984 421 95 ILE N N 126.540 0.000 1 985 422 96 SER H H 9.059 0.003 1 986 422 96 SER HA H 4.529 0.003 1 987 422 96 SER HB2 H 4.308 0.005 2 988 422 96 SER HB3 H 3.999 0.004 2 989 422 96 SER HG H 5.465 0.002 1 990 422 96 SER C C 173.629 0.000 1 991 422 96 SER CA C 56.844 0.000 1 992 422 96 SER CB C 66.225 0.000 1 993 422 96 SER N N 119.871 0.000 1 994 423 97 TYR H H 8.199 0.003 1 995 423 97 TYR HA H 4.907 0.005 1 996 423 97 TYR HB2 H 3.008 0.005 2 997 423 97 TYR HB3 H 2.508 0.003 2 998 423 97 TYR HD1 H 7.669 0.004 3 999 423 97 TYR HD2 H 7.207 0.008 3 1000 423 97 TYR HE1 H 6.886 0.008 3 1001 423 97 TYR HE2 H 6.847 0.002 3 1002 423 97 TYR C C 176.598 0.000 1 1003 423 97 TYR CA C 59.203 0.000 1 1004 423 97 TYR CB C 38.303 0.000 1 1005 423 97 TYR N N 118.624 0.009 1 1006 424 98 ALA H H 9.262 0.003 1 1007 424 98 ALA HA H 4.544 0.003 1 1008 424 98 ALA HB H 1.249 0.004 1 1009 424 98 ALA C C 177.120 0.000 1 1010 424 98 ALA CA C 51.836 0.000 1 1011 424 98 ALA CB C 20.106 0.000 1 1012 424 98 ALA N N 124.195 0.008 1 1013 425 99 ARG H H 9.267 0.003 1 1014 425 99 ARG HA H 4.502 0.004 1 1015 425 99 ARG HB2 H 1.481 0.003 2 1016 425 99 ARG HB3 H 1.265 0.003 2 1017 425 99 ARG HG2 H 1.476 0.004 2 1018 425 99 ARG HG3 H 1.372 0.004 2 1019 425 99 ARG HD2 H 3.054 0.004 2 1020 425 99 ARG HD3 H 3.010 0.002 2 1021 425 99 ARG HE H 7.323 0.002 1 1022 425 99 ARG C C 174.676 0.000 1 1023 425 99 ARG CA C 54.885 0.000 1 1024 425 99 ARG CB C 32.669 0.000 1 1025 425 99 ARG CG C 26.804 0.000 1 1026 425 99 ARG CD C 43.612 0.000 1 1027 425 99 ARG N N 122.152 0.006 1 1028 425 99 ARG NE N 84.362 0.000 1 1029 426 100 ARG H H 8.598 0.004 1 1030 426 100 ARG HA H 4.658 0.003 1 1031 426 100 ARG HB2 H 1.695 0.006 2 1032 426 100 ARG HB3 H 1.425 0.004 2 1033 426 100 ARG HG2 H 1.295 0.003 2 1034 426 100 ARG HD2 H 2.721 0.004 2 1035 426 100 ARG HD3 H 2.620 0.004 2 1036 426 100 ARG HE H 6.728 0.004 1 1037 426 100 ARG C C 174.748 0.000 1 1038 426 100 ARG CA C 55.370 0.000 1 1039 426 100 ARG CB C 31.433 0.000 1 1040 426 100 ARG CG C 27.726 0.000 1 1041 426 100 ARG CD C 42.974 0.000 1 1042 426 100 ARG N N 126.084 0.000 1 1043 426 100 ARG NE N 84.195 0.000 1 1044 427 101 ASP H H 8.234 0.004 1 1045 427 101 ASP HA H 4.335 0.005 1 1046 427 101 ASP HB2 H 2.637 0.003 2 1047 427 101 ASP HB3 H 2.520 0.005 2 1048 427 101 ASP CA C 55.979 0.000 1 1049 427 101 ASP CB C 42.152 0.000 1 1050 427 101 ASP N N 129.119 0.025 1 stop_ save_