data_25677 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of CBX8 in complex with AF9 (CBX8-AF9) ; _BMRB_accession_number 25677 _BMRB_flat_file_name bmr25677.str _Entry_type original _Submission_date 2015-06-30 _Accession_date 2015-06-30 _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 Kuntimaddi Aravinda . . 2 Leach Benjamin I. . 3 Bushweller John H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 452 "13C chemical shifts" 406 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-18 original BMRB . stop_ _Original_release_date 2016-07-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR Structure of CBX8 in complex with AF9 (CBX8-AF9) ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kuntimaddi Aravinda . . 2 Leach Benjamin I. . 3 Bushweller John H. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CBX8 in complex with AF9' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $Chromobox_protein_homolog_8 entity_2 $Protein_AF-9 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_Chromobox_protein_homolog_8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Chromobox_protein_homolog_8 _Molecular_mass 2577.936 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; TQGGRPSLIARIPVARILGD PEEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 326 THR 2 327 GLN 3 328 GLY 4 329 GLY 5 330 ARG 6 331 PRO 7 332 SER 8 333 LEU 9 334 ILE 10 335 ALA 11 336 ARG 12 337 ILE 13 338 PRO 14 339 VAL 15 340 ALA 16 341 ARG 17 342 ILE 18 343 LEU 19 344 GLY 20 345 ASP 21 346 PRO 22 347 GLU 23 348 GLU 24 349 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP Q9HC52 CBX8 . . . . . stop_ save_ save_Protein_AF-9 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Protein_AF-9 _Molecular_mass 8278.482 _Mol_thiol_state . _Details . _Residue_count 70 _Mol_residue_sequence ; MDKAYLDELVELHRRLMTLR ERHILQQIVNLIEETGHFHI TNTTFDFDLCSLDKTTVRKL QSYLETSGTS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 499 MET 2 500 ASP 3 501 LYS 4 502 ALA 5 503 TYR 6 504 LEU 7 505 ASP 8 506 GLU 9 507 LEU 10 508 VAL 11 509 GLU 12 510 LEU 13 511 HIS 14 512 ARG 15 513 ARG 16 514 LEU 17 515 MET 18 516 THR 19 517 LEU 20 518 ARG 21 519 GLU 22 520 ARG 23 521 HIS 24 522 ILE 25 523 LEU 26 524 GLN 27 525 GLN 28 526 ILE 29 527 VAL 30 528 ASN 31 529 LEU 32 530 ILE 33 531 GLU 34 532 GLU 35 533 THR 36 534 GLY 37 535 HIS 38 536 PHE 39 537 HIS 40 538 ILE 41 539 THR 42 540 ASN 43 541 THR 44 542 THR 45 543 PHE 46 544 ASP 47 545 PHE 48 546 ASP 49 547 LEU 50 548 CYS 51 549 SER 52 550 LEU 53 551 ASP 54 552 LYS 55 553 THR 56 554 THR 57 555 VAL 58 556 ARG 59 557 LYS 60 558 LEU 61 559 GLN 62 560 SER 63 561 TYR 64 562 LEU 65 563 GLU 66 564 THR 67 565 SER 68 566 GLY 69 567 THR 70 568 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP P42568 MLLT3 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Chromobox_protein_homolog_8 human 9606 Eukaryota Metazoa Homo sapiens $Protein_AF-9 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Chromobox_protein_homolog_8 'recombinant technology' . Escherichia coli 'ROSETTA 2 DE3' PETDUET-1 $Protein_AF-9 'recombinant technology' . Escherichia coli 'ROSETTA 2 DE3' PETDUET-1 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 $Chromobox_protein_homolog_8 750 uM '[U-100% 13C; U-100% 15N]' $Protein_AF-9 750 uM '[U-100% 13C; U-100% 15N]' BIS-TRIS 9.5 mM 'natural abundance' MES 15.8 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CCPNMR_Analysis _Saveframe_category software _Name CCPNMR_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' 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 Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _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_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 1 326 1 THR CA C 61.924 0.033 1 2 326 1 THR CB C 69.848 0.033 1 3 326 1 THR CG2 C 21.617 0.000 1 4 327 2 GLN H H 8.599 0.004 1 5 327 2 GLN C C 176.469 0.000 1 6 327 2 GLN CA C 56.055 0.020 1 7 327 2 GLN CB C 29.371 0.000 1 8 327 2 GLN CG C 33.680 0.000 1 9 327 2 GLN N N 123.168 0.013 1 10 328 3 GLY H H 8.501 0.006 1 11 328 3 GLY C C 174.561 0.000 1 12 328 3 GLY CA C 45.294 0.004 1 13 328 3 GLY N N 110.797 0.038 1 14 329 4 GLY H H 8.256 0.006 1 15 329 4 GLY HA3 H 3.923 0.012 1 16 329 4 GLY C C 173.706 0.000 1 17 329 4 GLY CA C 45.157 0.157 1 18 329 4 GLY N N 108.622 0.037 1 19 330 5 ARG H H 8.106 0.007 1 20 330 5 ARG HA H 4.645 0.042 1 21 330 5 ARG HB3 H 1.771 0.026 1 22 330 5 ARG HG3 H 1.629 0.025 1 23 330 5 ARG HD3 H 3.135 0.006 1 24 330 5 ARG CA C 53.697 0.113 1 25 330 5 ARG CB C 30.129 0.146 1 26 330 5 ARG CG C 26.367 0.108 1 27 330 5 ARG CD C 43.180 0.061 1 28 330 5 ARG N N 121.553 0.130 1 29 331 6 PRO HA H 4.397 0.025 1 30 331 6 PRO HB2 H 2.241 0.022 2 31 331 6 PRO HB3 H 1.870 0.013 2 32 331 6 PRO HG2 H 1.994 0.000 2 33 331 6 PRO HG3 H 1.976 0.002 2 34 331 6 PRO HD2 H 3.822 0.011 2 35 331 6 PRO HD3 H 3.623 0.017 2 36 331 6 PRO C C 175.137 0.000 1 37 331 6 PRO CA C 62.996 0.072 1 38 331 6 PRO CB C 31.865 0.084 1 39 331 6 PRO CG C 27.490 0.006 1 40 331 6 PRO CD C 50.222 0.110 1 41 332 7 SER H H 8.057 0.004 1 42 332 7 SER HA H 4.609 0.005 1 43 332 7 SER HB3 H 3.575 0.020 1 44 332 7 SER C C 173.533 0.000 1 45 332 7 SER CA C 57.226 0.141 1 46 332 7 SER CB C 64.714 0.142 1 47 332 7 SER N N 114.612 0.011 1 48 333 8 LEU H H 8.669 0.007 1 49 333 8 LEU HA H 4.260 0.007 1 50 333 8 LEU HB3 H 1.371 0.010 1 51 333 8 LEU HG H 1.166 0.004 1 52 333 8 LEU HD1 H 0.532 0.022 1 53 333 8 LEU HD2 H 0.535 0.032 1 54 333 8 LEU C C 173.887 0.000 1 55 333 8 LEU CA C 53.553 0.111 1 56 333 8 LEU CB C 43.836 0.134 1 57 333 8 LEU CG C 26.555 0.144 1 58 333 8 LEU CD1 C 24.771 0.023 1 59 333 8 LEU CD2 C 25.006 0.125 1 60 333 8 LEU N N 130.246 0.036 1 61 334 9 ILE H H 8.346 0.016 1 62 334 9 ILE HA H 4.365 0.010 1 63 334 9 ILE HB H 1.672 0.012 1 64 334 9 ILE HG12 H 0.850 0.020 2 65 334 9 ILE HG13 H 1.382 0.010 2 66 334 9 ILE HG2 H 0.566 0.016 1 67 334 9 ILE HD1 H 0.682 0.011 1 68 334 9 ILE C C 176.897 0.000 1 69 334 9 ILE CA C 60.373 0.201 1 70 334 9 ILE CB C 45.010 0.000 1 71 334 9 ILE CG1 C 27.666 0.045 1 72 334 9 ILE CG2 C 17.065 0.075 1 73 334 9 ILE CD1 C 11.806 0.080 1 74 334 9 ILE N N 124.219 0.010 1 75 335 10 ALA H H 9.001 0.007 1 76 335 10 ALA HA H 4.313 0.022 1 77 335 10 ALA HB H 1.336 0.012 1 78 335 10 ALA C C 174.349 0.000 1 79 335 10 ALA CA C 50.937 0.027 1 80 335 10 ALA CB C 19.028 0.057 1 81 335 10 ALA N N 134.173 0.035 1 82 336 11 ARG H H 7.359 0.006 1 83 336 11 ARG HA H 5.133 0.028 1 84 336 11 ARG HB2 H 1.354 0.015 2 85 336 11 ARG HB3 H 1.668 0.008 2 86 336 11 ARG HG2 H 1.270 0.011 2 87 336 11 ARG HG3 H 1.455 0.014 2 88 336 11 ARG HD3 H 3.081 0.005 1 89 336 11 ARG C C 175.437 0.000 1 90 336 11 ARG CA C 54.339 0.160 1 91 336 11 ARG CB C 30.500 0.140 1 92 336 11 ARG CG C 27.222 0.097 1 93 336 11 ARG CD C 43.702 0.023 1 94 336 11 ARG N N 121.862 0.013 1 95 337 12 ILE H H 9.360 0.006 1 96 337 12 ILE HA H 4.457 0.007 1 97 337 12 ILE HB H 2.321 0.009 1 98 337 12 ILE HG12 H 1.663 0.013 2 99 337 12 ILE HG13 H 1.460 0.024 2 100 337 12 ILE HG2 H 0.932 0.011 1 101 337 12 ILE HD1 H 0.893 0.015 1 102 337 12 ILE CA C 58.009 0.000 1 103 337 12 ILE CB C 39.793 0.039 1 104 337 12 ILE CG1 C 26.883 0.063 1 105 337 12 ILE CG2 C 17.425 0.000 1 106 337 12 ILE CD1 C 11.785 0.050 1 107 337 12 ILE N N 125.405 0.030 1 108 338 13 PRO HA H 4.371 0.018 1 109 338 13 PRO HB2 H 1.915 0.000 2 110 338 13 PRO HB3 H 2.270 0.002 2 111 338 13 PRO HG3 H 2.007 0.016 1 112 338 13 PRO HD2 H 3.835 0.003 2 113 338 13 PRO HD3 H 3.682 0.000 2 114 338 13 PRO C C 178.195 0.000 1 115 338 13 PRO CA C 63.261 0.069 1 116 338 13 PRO CB C 31.823 0.115 1 117 338 13 PRO CG C 28.153 0.070 1 118 339 14 VAL H H 8.573 0.005 1 119 339 14 VAL HA H 3.700 0.010 1 120 339 14 VAL HB H 1.928 0.005 1 121 339 14 VAL HG2 H 0.887 0.003 1 122 339 14 VAL C C 177.734 0.000 1 123 339 14 VAL CA C 65.676 0.137 1 124 339 14 VAL CB C 31.555 0.178 1 125 339 14 VAL CG2 C 21.114 0.141 1 126 339 14 VAL N N 127.019 0.037 1 127 340 15 ALA H H 8.779 0.005 1 128 340 15 ALA HA H 4.093 0.005 1 129 340 15 ALA HB H 1.357 0.009 1 130 340 15 ALA C C 179.449 0.000 1 131 340 15 ALA CA C 54.837 0.120 1 132 340 15 ALA CB C 18.693 0.128 1 133 340 15 ALA N N 121.337 0.043 1 134 341 16 ARG H H 7.268 0.009 1 135 341 16 ARG HA H 4.151 0.008 1 136 341 16 ARG HB3 H 1.875 0.035 1 137 341 16 ARG HG3 H 1.686 0.042 1 138 341 16 ARG HD2 H 3.333 0.007 2 139 341 16 ARG HD3 H 3.050 0.018 2 140 341 16 ARG C C 177.898 0.000 1 141 341 16 ARG CA C 57.911 0.111 1 142 341 16 ARG CB C 31.343 0.161 1 143 341 16 ARG CG C 26.758 0.000 1 144 341 16 ARG CD C 43.735 0.020 1 145 341 16 ARG N N 114.002 0.034 1 146 342 17 ILE H H 7.288 0.004 1 147 342 17 ILE HA H 3.527 0.028 1 148 342 17 ILE HB H 1.888 0.009 1 149 342 17 ILE HG12 H 1.650 0.011 2 150 342 17 ILE HG13 H 0.638 0.016 2 151 342 17 ILE HG2 H 0.689 0.012 1 152 342 17 ILE HD1 H 0.678 0.013 1 153 342 17 ILE CA C 64.106 0.134 1 154 342 17 ILE CB C 38.448 0.211 1 155 342 17 ILE CG1 C 28.622 0.069 1 156 342 17 ILE CG2 C 17.569 0.032 1 157 342 17 ILE CD1 C 14.076 0.100 1 158 342 17 ILE N N 117.961 0.043 1 159 343 18 LEU H H 7.736 0.003 1 160 343 18 LEU HA H 4.170 0.016 1 161 343 18 LEU HB2 H 1.632 0.004 2 162 343 18 LEU HB3 H 1.480 0.018 2 163 343 18 LEU HG H 0.797 0.003 1 164 343 18 LEU HD1 H 0.759 0.005 1 165 343 18 LEU HD2 H 0.772 0.016 1 166 343 18 LEU C C 178.004 0.000 1 167 343 18 LEU CA C 55.126 0.141 1 168 343 18 LEU CB C 42.612 0.081 1 169 343 18 LEU CG C 25.119 0.098 1 170 343 18 LEU CD1 C 21.419 0.000 1 171 343 18 LEU CD2 C 22.132 0.111 1 172 343 18 LEU N N 116.253 0.013 1 173 344 19 GLY H H 7.668 0.005 1 174 344 19 GLY C C 177.998 0.000 1 175 344 19 GLY CA C 45.212 0.022 1 176 344 19 GLY N N 107.270 0.040 1 177 345 20 ASP H H 7.887 0.007 1 178 345 20 ASP CA C 53.435 0.000 1 179 345 20 ASP CB C 42.132 0.000 1 180 345 20 ASP N N 119.933 0.011 1 181 346 21 PRO HA H 4.393 0.008 1 182 346 21 PRO HB2 H 1.902 0.016 2 183 346 21 PRO HB3 H 2.271 0.005 2 184 346 21 PRO HG2 H 1.796 0.000 2 185 346 21 PRO HG3 H 2.005 0.005 2 186 346 21 PRO HD2 H 3.683 0.007 2 187 346 21 PRO HD3 H 3.842 0.009 2 188 346 21 PRO C C 176.963 0.000 1 189 346 21 PRO CA C 63.499 0.065 1 190 346 21 PRO CB C 32.156 0.022 1 191 346 21 PRO CG C 27.530 0.000 1 192 346 21 PRO CD C 50.529 0.000 1 193 347 22 GLU H H 8.488 0.005 1 194 347 22 GLU HA H 4.268 0.003 1 195 347 22 GLU HB2 H 1.898 0.019 2 196 347 22 GLU HB3 H 2.071 0.021 2 197 347 22 GLU HG3 H 2.221 0.015 1 198 347 22 GLU C C 176.311 0.000 1 199 347 22 GLU CA C 56.168 0.078 1 200 347 22 GLU CB C 30.534 0.217 1 201 347 22 GLU CG C 36.478 0.131 1 202 347 22 GLU N N 120.788 0.000 1 203 348 23 GLU H H 8.278 0.010 1 204 348 23 GLU HA H 4.282 0.019 1 205 348 23 GLU HB2 H 1.914 0.012 2 206 348 23 GLU HB3 H 2.061 0.005 2 207 348 23 GLU HG3 H 2.231 0.004 1 208 348 23 GLU C C 175.491 0.000 1 209 348 23 GLU CA C 56.437 0.061 1 210 348 23 GLU CB C 30.746 0.063 1 211 348 23 GLU CG C 36.377 0.146 1 212 348 23 GLU N N 121.942 0.037 1 213 349 24 GLU H H 8.016 0.005 1 214 349 24 GLU HA H 4.082 0.006 1 215 349 24 GLU HB2 H 1.860 0.012 2 216 349 24 GLU HB3 H 2.000 0.006 2 217 349 24 GLU HG3 H 2.171 0.004 1 218 349 24 GLU CA C 57.848 0.139 1 219 349 24 GLU CB C 30.947 0.124 1 220 349 24 GLU CG C 36.413 0.007 1 221 349 24 GLU N N 127.354 0.011 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _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 1 500 2 ASP C C 176.147 0.000 1 2 500 2 ASP CA C 54.013 0.000 1 3 500 2 ASP CB C 41.922 0.000 1 4 501 3 LYS H H 8.664 0.005 1 5 501 3 LYS HA H 3.946 0.016 1 6 501 3 LYS HB2 H 1.827 0.010 1 7 501 3 LYS HG2 H 1.453 0.008 1 8 501 3 LYS HE2 H 3.005 0.012 1 9 501 3 LYS C C 177.237 0.000 1 10 501 3 LYS CA C 59.324 0.025 1 11 501 3 LYS CB C 32.727 0.000 1 12 501 3 LYS CG C 24.721 0.155 1 13 501 3 LYS CD C 28.875 0.042 1 14 501 3 LYS CE C 42.480 0.114 1 15 501 3 LYS N N 125.340 0.012 1 16 502 4 ALA H H 8.331 0.008 1 17 502 4 ALA HA H 4.216 0.016 1 18 502 4 ALA HB H 1.477 0.011 1 19 502 4 ALA C C 180.430 0.000 1 20 502 4 ALA CA C 54.712 0.117 1 21 502 4 ALA CB C 17.959 0.158 1 22 502 4 ALA N N 120.195 0.061 1 23 503 5 TYR H H 7.746 0.005 1 24 503 5 TYR HA H 4.531 0.011 1 25 503 5 TYR HB2 H 2.919 0.011 2 26 503 5 TYR HB3 H 3.247 0.009 2 27 503 5 TYR HD1 H 7.166 0.001 3 28 503 5 TYR HD2 H 7.165 0.000 3 29 503 5 TYR HE1 H 6.753 0.000 3 30 503 5 TYR HE2 H 6.753 0.000 3 31 503 5 TYR C C 177.337 0.000 1 32 503 5 TYR CA C 60.113 0.137 1 33 503 5 TYR CB C 38.808 0.000 1 34 503 5 TYR CD1 C 132.669 0.000 3 35 503 5 TYR CD2 C 132.753 0.018 3 36 503 5 TYR CE1 C 117.732 0.068 3 37 503 5 TYR CE2 C 117.705 0.000 3 38 503 5 TYR N N 120.024 0.040 1 39 504 6 LEU H H 8.140 0.010 1 40 504 6 LEU HA H 3.808 0.008 1 41 504 6 LEU HG H 1.601 0.009 1 42 504 6 LEU C C 178.735 0.000 1 43 504 6 LEU CA C 58.204 0.118 1 44 504 6 LEU CB C 40.668 0.000 1 45 504 6 LEU CG C 27.026 0.000 1 46 504 6 LEU N N 120.267 0.013 1 47 505 7 ASP H H 8.414 0.004 1 48 505 7 ASP HA H 4.292 0.009 1 49 505 7 ASP HB2 H 2.813 0.013 2 50 505 7 ASP HB3 H 2.552 0.010 2 51 505 7 ASP C C 179.961 0.000 1 52 505 7 ASP CA C 57.484 0.137 1 53 505 7 ASP CB C 39.528 0.144 1 54 505 7 ASP N N 117.861 0.024 1 55 506 8 GLU H H 7.648 0.006 1 56 506 8 GLU HA H 4.028 0.010 1 57 506 8 GLU C C 180.044 0.000 1 58 506 8 GLU CA C 59.881 0.131 1 59 506 8 GLU CB C 29.268 0.163 1 60 506 8 GLU CG C 36.620 0.086 1 61 506 8 GLU N N 121.478 0.012 1 62 507 9 LEU H H 8.112 0.006 1 63 507 9 LEU HA H 3.905 0.001 1 64 507 9 LEU HB2 H 1.977 0.002 2 65 507 9 LEU HB3 H 1.112 0.007 2 66 507 9 LEU HG H 0.610 0.003 1 67 507 9 LEU HD2 H 0.590 0.007 1 68 507 9 LEU C C 178.758 0.000 1 69 507 9 LEU CA C 57.634 0.173 1 70 507 9 LEU CB C 41.369 0.217 1 71 507 9 LEU CG C 26.814 0.034 1 72 507 9 LEU CD1 C 21.862 0.000 1 73 507 9 LEU CD2 C 22.449 0.198 1 74 507 9 LEU N N 121.173 0.017 1 75 508 10 VAL H H 8.636 0.004 1 76 508 10 VAL HA H 3.491 0.018 1 77 508 10 VAL HB H 2.180 0.009 1 78 508 10 VAL HG1 H 0.922 0.007 1 79 508 10 VAL HG2 H 1.015 0.013 1 80 508 10 VAL C C 179.048 0.000 1 81 508 10 VAL CA C 67.062 0.082 1 82 508 10 VAL CB C 31.809 0.137 1 83 508 10 VAL CG1 C 20.747 0.166 1 84 508 10 VAL CG2 C 23.206 0.141 1 85 508 10 VAL N N 121.588 0.027 1 86 509 11 GLU H H 7.475 0.007 1 87 509 11 GLU HA H 4.333 0.012 1 88 509 11 GLU HB2 H 1.985 0.005 2 89 509 11 GLU HB3 H 2.085 0.008 2 90 509 11 GLU HG2 H 2.241 0.008 2 91 509 11 GLU HG3 H 2.381 0.002 2 92 509 11 GLU C C 178.116 0.000 1 93 509 11 GLU CA C 58.520 0.066 1 94 509 11 GLU CB C 28.784 0.178 1 95 509 11 GLU CG C 35.141 0.020 1 96 509 11 GLU N N 120.566 0.018 1 97 510 12 LEU H H 8.043 0.009 1 98 510 12 LEU HA H 3.932 0.009 1 99 510 12 LEU HG H 0.987 0.014 1 100 510 12 LEU C C 178.062 0.000 1 101 510 12 LEU CA C 58.046 0.070 1 102 510 12 LEU CB C 41.889 0.115 1 103 510 12 LEU CG C 26.902 0.050 1 104 510 12 LEU CD2 C 24.424 0.098 1 105 510 12 LEU N N 121.580 0.016 1 106 511 13 HIS H H 8.955 0.006 1 107 511 13 HIS HA H 3.708 0.014 1 108 511 13 HIS HB2 H 3.014 0.006 2 109 511 13 HIS HB3 H 3.315 0.015 2 110 511 13 HIS HD2 H 6.332 0.002 1 111 511 13 HIS HE1 H 7.667 0.001 1 112 511 13 HIS C C 176.310 0.000 1 113 511 13 HIS CA C 62.210 0.104 1 114 511 13 HIS CB C 31.278 0.118 1 115 511 13 HIS CD2 C 115.350 0.071 1 116 511 13 HIS CE1 C 138.271 0.011 1 117 511 13 HIS N N 119.727 0.036 1 118 512 14 ARG H H 7.920 0.004 1 119 512 14 ARG HA H 3.891 0.005 1 120 512 14 ARG HB2 H 2.025 0.012 1 121 512 14 ARG HG2 H 1.531 0.007 1 122 512 14 ARG HD2 H 3.147 0.007 1 123 512 14 ARG C C 180.001 0.000 1 124 512 14 ARG CA C 59.557 0.037 1 125 512 14 ARG CB C 30.027 0.048 1 126 512 14 ARG CG C 27.123 0.000 1 127 512 14 ARG CD C 43.413 0.000 1 128 512 14 ARG N N 118.217 0.025 1 129 513 15 ARG H H 8.065 0.004 1 130 513 15 ARG HA H 3.956 0.010 1 131 513 15 ARG HB2 H 1.909 0.000 1 132 513 15 ARG HG2 H 1.668 0.007 2 133 513 15 ARG HG3 H 1.975 0.000 2 134 513 15 ARG HD2 H 3.039 0.000 1 135 513 15 ARG C C 179.859 0.000 1 136 513 15 ARG CA C 58.854 0.028 1 137 513 15 ARG CB C 30.488 0.074 1 138 513 15 ARG CG C 27.594 0.012 1 139 513 15 ARG CD C 43.430 0.000 1 140 513 15 ARG N N 118.281 0.016 1 141 514 16 LEU H H 8.834 0.004 1 142 514 16 LEU HA H 3.929 0.007 1 143 514 16 LEU HB2 H 1.280 0.009 2 144 514 16 LEU HB3 H 1.936 0.005 2 145 514 16 LEU C C 178.388 0.000 1 146 514 16 LEU CA C 57.947 0.003 1 147 514 16 LEU CB C 42.081 0.035 1 148 514 16 LEU CG C 26.943 0.000 1 149 514 16 LEU CD2 C 24.790 0.000 1 150 514 16 LEU N N 120.237 0.019 1 151 515 17 MET H H 7.756 0.004 1 152 515 17 MET HA H 4.415 0.024 1 153 515 17 MET C C 177.957 0.000 1 154 515 17 MET CA C 55.730 0.019 1 155 515 17 MET CB C 31.158 0.148 1 156 515 17 MET N N 113.481 0.012 1 157 516 18 THR H H 7.396 0.007 1 158 516 18 THR HA H 4.419 0.022 1 159 516 18 THR HB H 4.264 0.008 1 160 516 18 THR HG2 H 1.148 0.000 1 161 516 18 THR C C 174.405 0.000 1 162 516 18 THR CA C 61.321 0.055 1 163 516 18 THR CB C 70.138 0.052 1 164 516 18 THR CG2 C 21.670 0.000 1 165 516 18 THR N N 108.099 0.020 1 166 517 19 LEU H H 7.054 0.006 1 167 517 19 LEU HA H 4.218 0.018 1 168 517 19 LEU HB2 H 1.786 0.002 2 169 517 19 LEU HB3 H 1.750 0.008 2 170 517 19 LEU HG H 1.588 0.002 1 171 517 19 LEU C C 177.208 0.000 1 172 517 19 LEU CA C 56.142 0.086 1 173 517 19 LEU CB C 42.741 0.000 1 174 517 19 LEU CG C 26.201 0.000 1 175 517 19 LEU N N 124.431 0.000 1 176 518 20 ARG H H 9.061 0.006 1 177 518 20 ARG HA H 4.456 0.006 1 178 518 20 ARG HB2 H 2.024 0.009 2 179 518 20 ARG HB3 H 1.673 0.010 2 180 518 20 ARG HG2 H 1.537 0.023 1 181 518 20 ARG HD2 H 3.137 0.004 2 182 518 20 ARG HD3 H 3.149 0.002 2 183 518 20 ARG C C 175.601 0.000 1 184 518 20 ARG CA C 54.933 0.164 1 185 518 20 ARG CB C 31.891 0.164 1 186 518 20 ARG CG C 27.255 0.141 1 187 518 20 ARG CD C 43.011 0.005 1 188 518 20 ARG N N 123.128 0.019 1 189 519 21 GLU H H 6.960 0.007 1 190 519 21 GLU HA H 4.333 0.021 1 191 519 21 GLU HB2 H 2.059 0.022 1 192 519 21 GLU HG2 H 2.387 0.015 1 193 519 21 GLU C C 176.715 0.000 1 194 519 21 GLU CA C 56.989 0.198 1 195 519 21 GLU CB C 29.809 0.105 1 196 519 21 GLU CG C 36.603 0.155 1 197 519 21 GLU N N 120.797 0.081 1 198 520 22 ARG H H 8.905 0.005 1 199 520 22 ARG HA H 3.813 0.014 1 200 520 22 ARG HB2 H 1.957 0.013 2 201 520 22 ARG HB3 H 1.875 0.041 2 202 520 22 ARG HG2 H 1.717 0.000 2 203 520 22 ARG HG3 H 1.568 0.016 2 204 520 22 ARG HD2 H 3.061 0.013 1 205 520 22 ARG C C 177.626 0.000 1 206 520 22 ARG CA C 60.260 0.149 1 207 520 22 ARG CB C 30.202 0.086 1 208 520 22 ARG CG C 27.050 0.005 1 209 520 22 ARG CD C 43.717 0.015 1 210 520 22 ARG N N 129.094 0.044 1 211 521 23 HIS H H 8.946 0.008 1 212 521 23 HIS HA H 4.352 0.006 1 213 521 23 HIS HB2 H 3.175 0.076 2 214 521 23 HIS HB3 H 3.169 0.029 2 215 521 23 HIS HD2 H 7.061 0.006 1 216 521 23 HIS HE1 H 8.022 0.013 1 217 521 23 HIS C C 177.877 0.000 1 218 521 23 HIS CA C 59.390 0.059 1 219 521 23 HIS CB C 28.864 0.136 1 220 521 23 HIS CD2 C 119.383 0.057 1 221 521 23 HIS CE1 C 137.882 0.044 1 222 521 23 HIS N N 116.871 0.105 1 223 522 24 ILE H H 6.935 0.011 1 224 522 24 ILE HA H 3.742 0.013 1 225 522 24 ILE HB H 1.706 0.026 1 226 522 24 ILE HG12 H 1.136 0.031 2 227 522 24 ILE HG13 H 0.877 0.007 2 228 522 24 ILE HG2 H 0.833 0.021 1 229 522 24 ILE HD1 H 0.803 0.007 1 230 522 24 ILE C C 172.957 0.000 1 231 522 24 ILE CA C 63.200 0.129 1 232 522 24 ILE CB C 37.410 0.161 1 233 522 24 ILE CG1 C 27.536 0.195 1 234 522 24 ILE CG2 C 17.746 0.166 1 235 522 24 ILE CD1 C 12.112 0.177 1 236 522 24 ILE N N 119.684 0.010 1 237 523 25 LEU H H 7.885 0.006 1 238 523 25 LEU HA H 3.800 0.013 1 239 523 25 LEU HB2 H 2.179 0.005 2 240 523 25 LEU HB3 H 1.501 0.025 2 241 523 25 LEU HG H 1.362 0.002 1 242 523 25 LEU HD2 H 0.935 0.043 1 243 523 25 LEU C C 178.266 0.000 1 244 523 25 LEU CA C 58.369 0.084 1 245 523 25 LEU CB C 42.195 0.007 1 246 523 25 LEU CG C 27.377 0.000 1 247 523 25 LEU CD1 C 23.845 0.034 1 248 523 25 LEU CD2 C 24.961 0.226 1 249 523 25 LEU N N 119.950 0.034 1 250 524 26 GLN H H 8.351 0.009 1 251 524 26 GLN HA H 3.633 0.017 1 252 524 26 GLN HB2 H 1.930 0.011 2 253 524 26 GLN HB3 H 2.074 0.017 2 254 524 26 GLN HG2 H 2.210 0.004 2 255 524 26 GLN HG3 H 2.385 0.008 2 256 524 26 GLN C C 178.047 0.000 1 257 524 26 GLN CA C 58.917 0.157 1 258 524 26 GLN CB C 27.796 0.195 1 259 524 26 GLN CG C 34.092 0.111 1 260 524 26 GLN N N 116.446 0.020 1 261 525 27 GLN H H 7.209 0.011 1 262 525 27 GLN HA H 3.805 0.015 1 263 525 27 GLN HB2 H 1.994 0.014 1 264 525 27 GLN HG2 H 2.223 0.031 2 265 525 27 GLN HG3 H 1.957 0.033 2 266 525 27 GLN C C 179.207 0.000 1 267 525 27 GLN CA C 58.802 0.073 1 268 525 27 GLN CB C 27.276 0.161 1 269 525 27 GLN CG C 33.610 0.237 1 270 525 27 GLN N N 118.036 0.021 1 271 526 28 ILE H H 7.949 0.006 1 272 526 28 ILE HA H 3.372 0.009 1 273 526 28 ILE HB H 1.940 0.011 1 274 526 28 ILE HG12 H 1.707 0.012 2 275 526 28 ILE HG13 H 0.952 0.011 2 276 526 28 ILE HG2 H 0.725 0.017 1 277 526 28 ILE HD1 H 0.731 0.021 1 278 526 28 ILE C C 176.476 0.000 1 279 526 28 ILE CA C 65.775 0.158 1 280 526 28 ILE CB C 37.628 0.226 1 281 526 28 ILE CG1 C 29.727 0.195 1 282 526 28 ILE CG2 C 15.673 0.181 1 283 526 28 ILE CD1 C 14.620 0.069 1 284 526 28 ILE N N 120.977 0.054 1 285 527 29 VAL H H 8.254 0.004 1 286 527 29 VAL HA H 2.841 0.019 1 287 527 29 VAL HB H 1.528 0.007 1 288 527 29 VAL HG1 H 0.036 0.009 1 289 527 29 VAL HG2 H 0.276 0.008 1 290 527 29 VAL C C 177.341 0.000 1 291 527 29 VAL CA C 66.287 0.144 1 292 527 29 VAL CB C 30.561 0.152 1 293 527 29 VAL CG1 C 19.698 0.121 1 294 527 29 VAL CG2 C 21.538 0.174 1 295 527 29 VAL N N 119.539 0.032 1 296 528 30 ASN H H 7.790 0.004 1 297 528 30 ASN HA H 4.223 0.006 1 298 528 30 ASN HB2 H 2.680 0.004 1 299 528 30 ASN C C 177.486 0.000 1 300 528 30 ASN CA C 56.147 0.144 1 301 528 30 ASN CB C 38.029 0.165 1 302 528 30 ASN N N 117.064 0.040 1 303 529 31 LEU H H 7.562 0.006 1 304 529 31 LEU HA H 4.112 0.015 1 305 529 31 LEU HB2 H 1.955 0.027 2 306 529 31 LEU HB3 H 1.778 0.045 2 307 529 31 LEU HG H 0.916 0.000 1 308 529 31 LEU HD1 H 0.955 0.011 1 309 529 31 LEU C C 179.037 0.000 1 310 529 31 LEU CA C 57.871 0.042 1 311 529 31 LEU CB C 42.039 0.158 1 312 529 31 LEU CG C 26.678 0.107 1 313 529 31 LEU CD1 C 23.968 0.137 1 314 529 31 LEU N N 120.495 0.030 1 315 530 32 ILE H H 8.239 0.005 1 316 530 32 ILE HA H 3.640 0.018 1 317 530 32 ILE HB H 1.804 0.009 1 318 530 32 ILE HG12 H 1.405 0.035 2 319 530 32 ILE HG13 H -0.041 0.011 2 320 530 32 ILE HG2 H 0.611 0.010 1 321 530 32 ILE HD1 H 0.201 0.017 1 322 530 32 ILE C C 180.783 0.000 1 323 530 32 ILE CA C 61.597 0.199 1 324 530 32 ILE CB C 34.544 0.153 1 325 530 32 ILE CG1 C 25.507 0.043 1 326 530 32 ILE CG2 C 18.084 0.134 1 327 530 32 ILE CD1 C 9.530 0.023 1 328 530 32 ILE N N 117.637 0.018 1 329 531 33 GLU H H 9.189 0.005 1 330 531 33 GLU HA H 3.834 0.019 1 331 531 33 GLU HB2 H 1.943 0.026 2 332 531 33 GLU HB3 H 1.776 0.012 2 333 531 33 GLU HG2 H 2.102 0.042 2 334 531 33 GLU HG3 H 1.377 0.009 2 335 531 33 GLU C C 179.653 0.000 1 336 531 33 GLU CA C 59.452 0.065 1 337 531 33 GLU CB C 28.292 0.231 1 338 531 33 GLU CG C 36.010 0.163 1 339 531 33 GLU N N 123.196 0.036 1 340 532 34 GLU H H 7.426 0.005 1 341 532 34 GLU HA H 4.045 0.022 1 342 532 34 GLU HB2 H 2.200 0.039 1 343 532 34 GLU HG2 H 2.469 0.006 1 344 532 34 GLU C C 178.219 0.000 1 345 532 34 GLU CA C 59.045 0.123 1 346 532 34 GLU CB C 29.437 0.193 1 347 532 34 GLU CG C 36.278 0.074 1 348 532 34 GLU N N 117.899 0.030 1 349 533 35 THR H H 7.631 0.005 1 350 533 35 THR HA H 4.306 0.020 1 351 533 35 THR HB H 4.247 0.005 1 352 533 35 THR HG2 H 1.167 0.001 1 353 533 35 THR C C 176.470 0.000 1 354 533 35 THR CA C 63.296 0.032 1 355 533 35 THR CB C 71.233 0.145 1 356 533 35 THR CG2 C 22.086 0.090 1 357 533 35 THR N N 107.665 0.042 1 358 534 36 GLY H H 7.688 0.008 1 359 534 36 GLY HA2 H 3.928 0.012 2 360 534 36 GLY HA3 H 4.235 0.012 2 361 534 36 GLY C C 174.147 0.000 1 362 534 36 GLY CA C 45.355 0.014 1 363 534 36 GLY N N 106.828 0.011 1 364 535 37 HIS H H 8.350 0.004 1 365 535 37 HIS HA H 4.874 0.016 1 366 535 37 HIS HB2 H 3.089 0.000 2 367 535 37 HIS HB3 H 3.130 0.019 2 368 535 37 HIS HD2 H 7.084 0.009 1 369 535 37 HIS HE1 H 8.221 0.000 1 370 535 37 HIS C C 172.881 0.000 1 371 535 37 HIS CA C 54.277 0.029 1 372 535 37 HIS CB C 27.897 0.034 1 373 535 37 HIS CD2 C 119.702 0.101 1 374 535 37 HIS CE1 C 137.494 0.000 1 375 535 37 HIS N N 121.439 0.037 1 376 536 38 PHE H H 7.207 0.005 1 377 536 38 PHE HA H 5.280 0.010 1 378 536 38 PHE HB2 H 2.686 0.017 2 379 536 38 PHE HB3 H 2.222 0.006 2 380 536 38 PHE HD1 H 6.596 0.000 3 381 536 38 PHE HD2 H 6.599 0.010 3 382 536 38 PHE HE1 H 7.438 0.000 3 383 536 38 PHE HE2 H 7.438 0.000 3 384 536 38 PHE C C 173.251 0.000 1 385 536 38 PHE CA C 55.524 0.179 1 386 536 38 PHE CB C 41.915 0.134 1 387 536 38 PHE CD1 C 131.636 0.000 3 388 536 38 PHE CD2 C 131.636 0.000 3 389 536 38 PHE CE1 C 131.195 0.000 3 390 536 38 PHE CE2 C 131.371 0.020 3 391 536 38 PHE N N 116.053 0.021 1 392 537 39 HIS H H 8.955 0.008 1 393 537 39 HIS HA H 4.533 0.017 1 394 537 39 HIS HB2 H 2.888 0.000 2 395 537 39 HIS HB3 H 2.946 0.020 2 396 537 39 HIS HD2 H 7.011 0.006 1 397 537 39 HIS HE1 H 8.092 0.000 1 398 537 39 HIS C C 172.376 0.000 1 399 537 39 HIS CA C 55.467 0.014 1 400 537 39 HIS CB C 32.589 0.046 1 401 537 39 HIS CD2 C 119.970 0.078 1 402 537 39 HIS CE1 C 136.827 0.000 1 403 537 39 HIS N N 118.814 0.032 1 404 538 40 ILE H H 8.481 0.008 1 405 538 40 ILE HA H 4.895 0.010 1 406 538 40 ILE HB H 1.831 0.003 1 407 538 40 ILE HG12 H 1.284 0.010 2 408 538 40 ILE HG13 H 1.759 0.013 2 409 538 40 ILE HG2 H 1.085 0.020 1 410 538 40 ILE HD1 H 1.095 0.022 1 411 538 40 ILE C C 176.046 0.000 1 412 538 40 ILE CA C 60.199 0.213 1 413 538 40 ILE CB C 39.627 0.145 1 414 538 40 ILE CG1 C 28.488 0.152 1 415 538 40 ILE CG2 C 17.358 0.112 1 416 538 40 ILE CD1 C 13.454 0.118 1 417 538 40 ILE N N 124.364 0.030 1 418 539 41 THR H H 8.990 0.004 1 419 539 41 THR HA H 4.682 0.019 1 420 539 41 THR HB H 4.609 0.005 1 421 539 41 THR HG2 H 1.168 0.010 1 422 539 41 THR C C 173.863 0.000 1 423 539 41 THR CA C 60.025 0.156 1 424 539 41 THR CB C 70.704 0.184 1 425 539 41 THR N N 119.734 0.014 1 426 540 42 ASN H H 8.638 0.005 1 427 540 42 ASN HA H 4.504 0.001 1 428 540 42 ASN HB2 H 2.922 0.006 1 429 540 42 ASN C C 176.382 0.000 1 430 540 42 ASN CA C 56.029 0.030 1 431 540 42 ASN CB C 38.059 0.042 1 432 540 42 ASN N N 115.142 0.014 1 433 541 43 THR H H 7.951 0.005 1 434 541 43 THR HA H 4.601 0.002 1 435 541 43 THR HB H 4.357 0.031 1 436 541 43 THR HG2 H 1.156 0.007 1 437 541 43 THR C C 176.011 0.000 1 438 541 43 THR CA C 61.839 0.170 1 439 541 43 THR CB C 70.972 0.162 1 440 541 43 THR CG2 C 22.260 0.041 1 441 541 43 THR N N 104.298 0.106 1 442 542 44 THR H H 8.066 0.005 1 443 542 44 THR HA H 5.171 0.025 1 444 542 44 THR HB H 3.863 0.002 1 445 542 44 THR HG2 H 0.927 0.010 1 446 542 44 THR C C 170.338 0.000 1 447 542 44 THR CA C 61.063 0.192 1 448 542 44 THR CB C 71.936 0.088 1 449 542 44 THR CG2 C 21.748 0.158 1 450 542 44 THR N N 116.157 0.027 1 451 543 45 PHE H H 9.198 0.008 1 452 543 45 PHE HA H 4.743 0.011 1 453 543 45 PHE HB2 H 2.604 0.017 2 454 543 45 PHE HB3 H 3.231 0.018 2 455 543 45 PHE HD1 H 7.180 0.000 3 456 543 45 PHE HD2 H 7.177 0.011 3 457 543 45 PHE HE1 H 6.743 0.000 3 458 543 45 PHE HE2 H 6.745 0.003 3 459 543 45 PHE HZ H 6.391 0.002 1 460 543 45 PHE C C 173.325 0.000 1 461 543 45 PHE CA C 57.753 0.160 1 462 543 45 PHE CB C 41.858 0.000 1 463 543 45 PHE CD1 C 131.232 0.000 3 464 543 45 PHE CD2 C 131.294 0.056 3 465 543 45 PHE CE1 C 130.892 0.000 3 466 543 45 PHE CE2 C 130.961 0.034 3 467 543 45 PHE CZ C 129.012 0.039 1 468 543 45 PHE N N 124.477 0.030 1 469 544 46 ASP H H 8.617 0.006 1 470 544 46 ASP HA H 6.110 0.006 1 471 544 46 ASP HB2 H 2.204 0.011 2 472 544 46 ASP HB3 H 2.658 0.004 2 473 544 46 ASP C C 176.720 0.000 1 474 544 46 ASP CA C 52.420 0.122 1 475 544 46 ASP CB C 42.480 0.025 1 476 544 46 ASP N N 127.371 0.014 1 477 545 47 PHE H H 8.448 0.006 1 478 545 47 PHE HA H 4.866 0.004 1 479 545 47 PHE HB2 H 2.943 0.020 2 480 545 47 PHE HB3 H 3.379 0.009 2 481 545 47 PHE HD1 H 7.018 0.014 3 482 545 47 PHE HD2 H 7.011 0.000 3 483 545 47 PHE HE1 H 7.095 0.009 3 484 545 47 PHE HE2 H 7.101 0.000 3 485 545 47 PHE HZ H 6.941 0.001 1 486 545 47 PHE C C 171.955 0.000 1 487 545 47 PHE CA C 56.125 0.133 1 488 545 47 PHE CB C 40.952 0.157 1 489 545 47 PHE CD1 C 133.299 0.053 3 490 545 47 PHE CD2 C 133.299 0.053 3 491 545 47 PHE CE1 C 129.496 0.000 3 492 545 47 PHE CE2 C 129.496 0.000 3 493 545 47 PHE CZ C 127.975 0.016 1 494 545 47 PHE N N 113.878 0.012 1 495 546 48 ASP H H 9.159 0.007 1 496 546 48 ASP HA H 4.874 0.008 1 497 546 48 ASP HB2 H 2.699 0.005 2 498 546 48 ASP HB3 H 2.380 0.020 2 499 546 48 ASP C C 178.732 0.000 1 500 546 48 ASP CA C 52.379 0.063 1 501 546 48 ASP CB C 41.283 0.155 1 502 546 48 ASP N N 121.109 0.027 1 503 547 49 LEU H H 9.206 0.008 1 504 547 49 LEU HA H 4.064 0.009 1 505 547 49 LEU HB2 H 1.949 0.002 2 506 547 49 LEU HB3 H 1.711 0.000 2 507 547 49 LEU HG H 1.932 0.005 1 508 547 49 LEU HD1 H 1.057 0.005 1 509 547 49 LEU HD2 H 1.032 0.021 1 510 547 49 LEU C C 178.760 0.000 1 511 547 49 LEU CA C 58.706 0.026 1 512 547 49 LEU CB C 42.788 0.093 1 513 547 49 LEU CG C 28.980 0.160 1 514 547 49 LEU CD1 C 26.590 0.155 1 515 547 49 LEU CD2 C 25.218 0.158 1 516 547 49 LEU N N 128.386 0.058 1 517 548 50 CYS H H 8.538 0.007 1 518 548 50 CYS HA H 4.036 0.012 1 519 548 50 CYS HB2 H 3.002 0.007 1 520 548 50 CYS C C 174.634 0.000 1 521 548 50 CYS CA C 60.971 0.125 1 522 548 50 CYS CB C 27.568 0.126 1 523 548 50 CYS N N 113.552 0.020 1 524 549 51 SER H H 7.645 0.004 1 525 549 51 SER HA H 4.347 0.047 1 526 549 51 SER HB2 H 3.828 0.002 1 527 549 51 SER C C 173.554 0.000 1 528 549 51 SER CA C 58.665 0.050 1 529 549 51 SER CB C 64.303 0.111 1 530 549 51 SER N N 113.719 0.033 1 531 550 52 LEU H H 6.679 0.004 1 532 550 52 LEU HA H 4.401 0.008 1 533 550 52 LEU HB2 H 1.868 0.008 2 534 550 52 LEU HB3 H 1.409 0.010 2 535 550 52 LEU HG H 0.977 0.004 1 536 550 52 LEU HD2 H 1.012 0.011 1 537 550 52 LEU C C 177.070 0.000 1 538 550 52 LEU CA C 53.500 0.100 1 539 550 52 LEU CB C 43.064 0.128 1 540 550 52 LEU CG C 26.706 0.044 1 541 550 52 LEU CD2 C 21.693 0.187 1 542 550 52 LEU N N 118.379 0.042 1 543 551 53 ASP H H 9.163 0.007 1 544 551 53 ASP HA H 4.633 0.025 1 545 551 53 ASP HB2 H 2.988 0.011 2 546 551 53 ASP HB3 H 2.801 0.020 2 547 551 53 ASP CA C 53.500 0.148 1 548 551 53 ASP CB C 41.704 0.110 1 549 551 53 ASP N N 122.403 0.024 1 550 552 54 LYS H H 8.637 0.005 1 551 552 54 LYS HA H 4.101 0.010 1 552 552 54 LYS HB2 H 2.004 0.011 2 553 552 54 LYS HB3 H 1.771 0.013 2 554 552 54 LYS HG2 H 1.376 0.006 2 555 552 54 LYS HG3 H 1.412 0.046 2 556 552 54 LYS HD2 H 1.464 0.012 1 557 552 54 LYS HE2 H 2.385 0.007 2 558 552 54 LYS HE3 H 2.542 0.017 2 559 552 54 LYS C C 179.066 0.000 1 560 552 54 LYS CA C 60.116 0.116 1 561 552 54 LYS CB C 31.994 0.080 1 562 552 54 LYS CG C 25.161 0.000 1 563 552 54 LYS CD C 29.143 0.117 1 564 552 54 LYS CE C 41.454 0.158 1 565 552 54 LYS N N 121.686 0.036 1 566 553 55 THR H H 8.259 0.005 1 567 553 55 THR HA H 3.897 0.005 1 568 553 55 THR HB H 4.175 0.005 1 569 553 55 THR HG2 H 1.226 0.031 1 570 553 55 THR C C 177.082 0.000 1 571 553 55 THR CA C 65.923 0.172 1 572 553 55 THR CB C 68.194 0.140 1 573 553 55 THR CG2 C 21.300 0.000 1 574 553 55 THR N N 113.558 0.012 1 575 554 56 THR H H 7.885 0.005 1 576 554 56 THR HA H 3.821 0.018 1 577 554 56 THR HB H 4.289 0.008 1 578 554 56 THR HG2 H 1.163 0.006 1 579 554 56 THR C C 176.191 0.000 1 580 554 56 THR CA C 66.787 0.112 1 581 554 56 THR CB C 67.549 0.054 1 582 554 56 THR CG2 C 22.554 0.076 1 583 554 56 THR N N 121.102 0.025 1 584 555 57 VAL H H 7.925 0.010 1 585 555 57 VAL HA H 3.353 0.000 1 586 555 57 VAL HB H 2.253 0.005 1 587 555 57 VAL HG1 H 0.832 0.016 1 588 555 57 VAL HG2 H 1.057 0.023 1 589 555 57 VAL C C 177.317 0.000 1 590 555 57 VAL CA C 68.174 0.163 1 591 555 57 VAL CB C 31.538 0.184 1 592 555 57 VAL CG1 C 20.081 0.136 1 593 555 57 VAL CG2 C 24.147 0.171 1 594 555 57 VAL N N 122.612 0.016 1 595 556 58 ARG H H 8.314 0.007 1 596 556 58 ARG HA H 4.398 0.014 1 597 556 58 ARG HB2 H 2.007 0.002 2 598 556 58 ARG HB3 H 1.944 0.020 2 599 556 58 ARG HG2 H 1.775 0.005 1 600 556 58 ARG HD2 H 3.285 0.003 2 601 556 58 ARG HD3 H 3.163 0.002 2 602 556 58 ARG C C 180.010 0.000 1 603 556 58 ARG CA C 58.461 0.161 1 604 556 58 ARG CB C 29.160 0.095 1 605 556 58 ARG CG C 27.615 0.199 1 606 556 58 ARG CD C 43.153 0.103 1 607 556 58 ARG N N 118.546 0.031 1 608 557 59 LYS H H 7.730 0.013 1 609 557 59 LYS HA H 3.909 0.007 1 610 557 59 LYS HB2 H 1.907 0.013 2 611 557 59 LYS HB3 H 1.701 0.010 2 612 557 59 LYS HG2 H 1.346 0.026 1 613 557 59 LYS HD2 H 1.596 0.007 1 614 557 59 LYS HE2 H 2.796 0.001 2 615 557 59 LYS HE3 H 2.879 0.001 2 616 557 59 LYS C C 178.833 0.000 1 617 557 59 LYS CA C 59.255 0.013 1 618 557 59 LYS CB C 31.966 0.119 1 619 557 59 LYS CG C 25.311 0.113 1 620 557 59 LYS CD C 29.247 0.066 1 621 557 59 LYS CE C 42.067 0.000 1 622 557 59 LYS N N 121.113 0.012 1 623 558 60 LEU H H 8.277 0.005 1 624 558 60 LEU HA H 3.794 0.020 1 625 558 60 LEU HB2 H 1.766 0.018 2 626 558 60 LEU HB3 H 1.171 0.006 2 627 558 60 LEU HG H 1.403 0.020 1 628 558 60 LEU HD1 H 0.620 0.007 1 629 558 60 LEU C C 178.695 0.000 1 630 558 60 LEU CA C 58.784 0.091 1 631 558 60 LEU CB C 42.358 0.210 1 632 558 60 LEU CG C 26.587 0.034 1 633 558 60 LEU CD1 C 25.784 0.082 1 634 558 60 LEU N N 120.645 0.014 1 635 559 61 GLN H H 8.490 0.003 1 636 559 61 GLN HA H 3.867 0.008 1 637 559 61 GLN HG2 H 2.312 0.051 2 638 559 61 GLN HG3 H 2.554 0.010 2 639 559 61 GLN C C 179.335 0.000 1 640 559 61 GLN CA C 59.409 0.099 1 641 559 61 GLN CB C 28.313 0.161 1 642 559 61 GLN CG C 34.774 0.156 1 643 559 61 GLN N N 115.941 0.026 1 644 560 62 SER H H 7.943 0.005 1 645 560 62 SER HA H 4.245 0.033 1 646 560 62 SER C C 177.164 0.000 1 647 560 62 SER CA C 61.599 0.092 1 648 560 62 SER CB C 62.503 0.199 1 649 560 62 SER N N 115.593 0.035 1 650 561 63 TYR H H 7.910 0.007 1 651 561 63 TYR HA H 4.585 0.007 1 652 561 63 TYR HB2 H 2.970 0.020 2 653 561 63 TYR HB3 H 3.082 0.015 2 654 561 63 TYR HD1 H 6.950 0.000 3 655 561 63 TYR HD2 H 6.948 0.007 3 656 561 63 TYR HE1 H 6.651 0.002 3 657 561 63 TYR HE2 H 6.650 0.000 3 658 561 63 TYR C C 178.212 0.000 1 659 561 63 TYR CA C 58.728 0.131 1 660 561 63 TYR CB C 37.142 0.111 1 661 561 63 TYR CD1 C 131.315 0.000 3 662 561 63 TYR CD2 C 131.315 0.000 3 663 561 63 TYR CE1 C 117.892 0.046 3 664 561 63 TYR CE2 C 117.892 0.046 3 665 561 63 TYR N N 121.151 0.012 1 666 562 64 LEU H H 7.672 0.006 1 667 562 64 LEU HA H 4.197 0.012 1 668 562 64 LEU HB2 H 1.828 0.012 2 669 562 64 LEU HB3 H 1.608 0.015 2 670 562 64 LEU HG H 1.812 0.011 1 671 562 64 LEU HD1 H 0.821 0.020 1 672 562 64 LEU HD2 H 0.819 0.006 1 673 562 64 LEU C C 178.138 0.000 1 674 562 64 LEU CA C 55.759 0.263 1 675 562 64 LEU CB C 41.428 0.178 1 676 562 64 LEU CG C 27.226 0.165 1 677 562 64 LEU CD1 C 23.845 0.062 1 678 562 64 LEU CD2 C 26.281 0.000 1 679 562 64 LEU N N 117.443 0.016 1 680 563 65 GLU H H 7.735 0.004 1 681 563 65 GLU HA H 4.267 0.009 1 682 563 65 GLU HB2 H 2.117 0.006 2 683 563 65 GLU HB3 H 1.869 0.026 2 684 563 65 GLU HG2 H 2.169 0.000 2 685 563 65 GLU HG3 H 2.353 0.008 2 686 563 65 GLU C C 177.399 0.000 1 687 563 65 GLU CA C 57.642 0.107 1 688 563 65 GLU CB C 29.794 0.147 1 689 563 65 GLU CG C 35.785 0.181 1 690 563 65 GLU N N 119.832 0.017 1 691 564 66 THR H H 7.952 0.004 1 692 564 66 THR HA H 4.418 0.016 1 693 564 66 THR HB H 4.368 0.007 1 694 564 66 THR HG2 H 1.262 0.007 1 695 564 66 THR C C 174.963 0.000 1 696 564 66 THR CA C 62.136 0.165 1 697 564 66 THR CB C 69.558 0.146 1 698 564 66 THR CG2 C 21.383 0.158 1 699 564 66 THR N N 112.143 0.011 1 700 565 67 SER H H 8.069 0.005 1 701 565 67 SER HA H 4.433 0.008 1 702 565 67 SER HB2 H 3.906 0.009 1 703 565 67 SER C C 175.064 0.000 1 704 565 67 SER CA C 58.820 0.149 1 705 565 67 SER CB C 63.938 0.123 1 706 565 67 SER N N 117.640 0.024 1 707 566 68 GLY H H 8.564 0.008 1 708 566 68 GLY HA2 H 4.060 0.000 2 709 566 68 GLY HA3 H 4.046 0.007 2 710 566 68 GLY C C 174.423 0.000 1 711 566 68 GLY CA C 45.536 0.019 1 712 566 68 GLY N N 111.217 0.018 1 713 567 69 THR H H 8.046 0.007 1 714 567 69 THR HA H 4.421 0.012 1 715 567 69 THR C C 173.973 0.000 1 716 567 69 THR CA C 61.682 0.059 1 717 567 69 THR CB C 70.039 0.047 1 718 567 69 THR CG2 C 21.479 0.000 1 719 567 69 THR N N 113.096 0.010 1 720 568 70 SER H H 8.021 0.004 1 721 568 70 SER HA H 4.269 0.006 1 722 568 70 SER HB2 H 3.842 0.014 1 723 568 70 SER CA C 59.952 0.114 1 724 568 70 SER CB C 64.669 0.142 1 725 568 70 SER N N 123.725 0.007 1 stop_ save_