data_19251 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure, function, and tethering of DNA-binding domains in 54 transcriptional activators ; _BMRB_accession_number 19251 _BMRB_flat_file_name bmr19251.str _Entry_type original _Submission_date 2013-05-19 _Accession_date 2013-05-19 _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 HONG EUNMI . . 2 Wemmer 'David E' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 349 "13C chemical shifts" 187 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-11 update BMRB 'update entry citation' 2013-08-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure, function, and tethering of DNA-binding domains in (54) transcriptional activators.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23818155 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vidangos Natasha . . 2 Maris Ann E. . 3 Young Anisa . . 4 Hong Eunmi . . 5 Pelton Jeffrey G. . 6 Batchelor Joseph D. . 7 Wemmer David E. . stop_ _Journal_abbreviation Biopolymers _Journal_name_full Biopolymers _Journal_volume 99 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1082 _Page_last 1096 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Nlh2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Nlh2 $Nlh2 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_Nlh2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8334.906 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; TSSELPELLRKRERKTGDLP KFIEETEKKRIIEALEKTGY VKSRAAKLLGYTLRQLDYRI KKYGIELKKF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 428 THR 2 429 SER 3 430 SER 4 431 GLU 5 432 LEU 6 433 PRO 7 434 GLU 8 435 LEU 9 436 LEU 10 437 ARG 11 438 LYS 12 439 ARG 13 440 GLU 14 441 ARG 15 442 LYS 16 443 THR 17 444 GLY 18 445 ASP 19 446 LEU 20 447 PRO 21 448 LYS 22 449 PHE 23 450 ILE 24 451 GLU 25 452 GLU 26 453 THR 27 454 GLU 28 455 LYS 29 456 LYS 30 457 ARG 31 458 ILE 32 459 ILE 33 460 GLU 34 461 ALA 35 462 LEU 36 463 GLU 37 464 LYS 38 465 THR 39 466 GLY 40 467 TYR 41 468 VAL 42 469 LYS 43 470 SER 44 471 ARG 45 472 ALA 46 473 ALA 47 474 LYS 48 475 LEU 49 476 LEU 50 477 GLY 51 478 TYR 52 479 THR 53 480 LEU 54 481 ARG 55 482 GLN 56 483 LEU 57 484 ASP 58 485 TYR 59 486 ARG 60 487 ILE 61 488 LYS 62 489 LYS 63 490 TYR 64 491 GLY 65 492 ILE 66 493 GLU 67 494 LEU 68 495 LYS 69 496 LYS 70 497 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M8G "Structure, Function, And Tethering Of Dna-binding Domains In 54 Transcriptional Activators" 100.00 70 100.00 100.00 1.81e-38 GB AAC07620 "transcriptional regulator (NtrC family) [Aquifex aeolicus VF5]" 100.00 497 100.00 100.00 1.99e-35 REF NP_214227 "NtrC family transcriptional regulator [Aquifex aeolicus VF5]" 100.00 497 100.00 100.00 1.99e-35 REF WP_010881164 "sigma-54-dependent Fis family transcriptional regulator [Aquifex aeolicus]" 100.00 497 100.00 100.00 1.99e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Nlh2 aquificales 63363 Bacteria . Aquifex aeolicus 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 $Nlh2 'recombinant technology' . Escherichia coli . Rosetta.pLysS 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 $Nlh2 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 1 mM '[U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nlh2 1 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ 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_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 900 _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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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' 100 . mM pH 7 . pH temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio 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' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HBHA(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 Nlh2 _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 1 430 3 SER HA H 4.456 0.02 1 2 430 3 SER HB2 H 3.898 0.02 1 3 430 3 SER HB3 H 3.898 0.02 1 4 430 3 SER CA C 59.81 0.1 1 5 430 3 SER CB C 65.00 0.1 1 6 431 4 GLU H H 8.334 0.02 1 7 431 4 GLU HA H 4.285 0.02 1 8 431 4 GLU HB2 H 1.938 0.02 1 9 431 4 GLU HB3 H 1.938 0.02 1 10 431 4 GLU HG2 H 2.254 0.02 2 11 431 4 GLU HG3 H 2.080 0.02 2 12 431 4 GLU CA C 57.56 0.1 1 13 431 4 GLU CB C 31.56 0.1 1 14 431 4 GLU N N 123.0 0.2 1 15 432 5 LEU H H 8.203 0.02 1 16 432 5 LEU HA H 4.655 0.02 1 17 432 5 LEU HB2 H 1.619 0.02 1 18 432 5 LEU HB3 H 1.619 0.02 1 19 432 5 LEU HG H 1.727 0.02 1 20 432 5 LEU HD1 H 0.9760 0.02 2 21 432 5 LEU HD2 H 0.9522 0.02 2 22 432 5 LEU CA C 54.74 0.1 1 23 432 5 LEU CB C 42.96 0.1 1 24 432 5 LEU CG C 27.99 0.1 1 25 432 5 LEU CD1 C 26.13 0.1 2 26 432 5 LEU CD2 C 24.56 0.1 2 27 432 5 LEU N N 124.6 0.2 1 28 433 6 PRO HA H 4.392 0.02 1 29 433 6 PRO HB2 H 2.330 0.02 2 30 433 6 PRO HB3 H 1.784 0.02 2 31 433 6 PRO HG2 H 2.062 0.02 1 32 433 6 PRO HG3 H 2.062 0.02 1 33 433 6 PRO HD2 H 3.897 0.02 2 34 433 6 PRO HD3 H 3.662 0.02 2 35 433 6 PRO CA C 64.73 0.1 1 36 433 6 PRO CB C 33.21 0.1 1 37 433 6 PRO CG C 28.65 0.1 1 38 433 6 PRO CD C 51.78 0.1 1 39 434 7 GLU H H 8.605 0.02 1 40 434 7 GLU HA H 4.123 0.02 1 41 434 7 GLU HB2 H 2.031 0.02 1 42 434 7 GLU HB3 H 2.031 0.02 1 43 434 7 GLU CA C 59.17 0.1 1 44 434 7 GLU CB C 30.95 0.1 1 45 434 7 GLU N N 120.8 0.2 1 46 435 8 LEU H H 8.099 0.02 1 47 435 8 LEU CA C 57.51 0.1 1 48 435 8 LEU CB C 43.29 0.1 1 49 435 8 LEU N N 121.6 0.02 1 50 436 9 LEU H H 7.900 0.02 1 51 436 9 LEU CA C 57.04 0.1 1 52 436 9 LEU CB C 43.21 0.1 1 53 436 9 LEU N N 121.1 0.2 1 54 437 10 ARG H H 7.966 0.02 1 55 437 10 ARG CA C 58.02 0.1 1 56 437 10 ARG CB C 31.72 0.1 1 57 437 10 ARG N N 120.9 0.2 1 58 444 17 GLY HA2 H 3.989 0.02 1 59 444 17 GLY HA3 H 3.989 0.02 1 60 444 17 GLY CA C 46.44 0.1 1 61 445 18 ASP H H 8.193 0.02 1 62 445 18 ASP HA H 4.688 0.02 1 63 445 18 ASP HB2 H 2.722 0.02 2 64 445 18 ASP HB3 H 2.578 0.02 2 65 445 18 ASP CA C 55.45 0.1 1 66 445 18 ASP CB C 42.98 0.1 1 67 445 18 ASP N N 121.1 0.2 1 68 446 19 LEU H H 8.269 0.02 1 69 446 19 LEU CA C 55.26 0.1 1 70 446 19 LEU CB C 42.68 0.1 1 71 446 19 LEU N N 124.2 0.2 1 72 447 20 PRO HA H 4.390 0.02 1 73 447 20 PRO CA C 65.13 0.1 1 74 447 20 PRO CB C 31.71 0.1 1 75 448 21 LYS H H 8.322 0.02 1 76 448 21 LYS HA H 4.224 0.02 1 77 448 21 LYS HB2 H 1.789 0.02 1 78 448 21 LYS HB3 H 1.789 0.02 1 79 448 21 LYS CA C 58.60 0.1 1 80 448 21 LYS CB C 33.85 0.1 1 81 448 21 LYS N N 121.2 0.2 1 82 449 22 PHE H H 8.136 0.02 1 83 449 22 PHE HA H 4.617 0.02 1 84 449 22 PHE HB2 H 3.198 0.02 1 85 449 22 PHE HB3 H 3.198 0.02 1 86 449 22 PHE HD1 H 7.287 0.02 1 87 449 22 PHE HD2 H 7.287 0.02 1 88 449 22 PHE CA C 59.99 0.1 1 89 449 22 PHE CB C 40.27 0.1 1 90 449 22 PHE N N 120.5 0.2 1 91 450 23 ILE H H 8.059 0.02 1 92 450 23 ILE HA H 3.954 0.02 1 93 450 23 ILE HB H 1.954 0.02 1 94 450 23 ILE HG12 H 1.501 0.02 2 95 450 23 ILE HG13 H 1.226 0.02 2 96 450 23 ILE HG2 H 0.959 0.02 1 97 450 23 ILE HD1 H 0.8938 0.02 1 98 450 23 ILE CA C 63.73 0.1 1 99 450 23 ILE CB C 39.19 0.1 1 100 450 23 ILE CG1 C 29.04 0.1 1 101 450 23 ILE CG2 C 18.62 0.1 1 102 450 23 ILE CD1 C 13.65 0.1 1 103 450 23 ILE N N 123.1 0.2 1 104 451 24 GLU H H 8.198 0.02 1 105 451 24 GLU HA H 4.078 0.02 1 106 451 24 GLU HB2 H 2.113 0.02 1 107 451 24 GLU HB3 H 2.113 0.02 1 108 451 24 GLU HG2 H 2.393 0.02 2 109 451 24 GLU HG3 H 2.326 0.02 2 110 451 24 GLU CA C 60.23 0.1 1 111 451 24 GLU CB C 30.80 0.1 1 112 451 24 GLU CG C 38.09 0.1 1 113 451 24 GLU N N 123.4 0.2 1 114 452 25 GLU H H 8.392 0.02 1 115 452 25 GLU HA H 4.012 0.02 1 116 452 25 GLU HB2 H 2.093 0.02 2 117 452 25 GLU HB3 H 2.028 0.02 2 118 452 25 GLU CA C 60.02 0.1 1 119 452 25 GLU CB C 30.84 0.1 1 120 452 25 GLU N N 120.1 0.2 1 121 453 26 THR H H 7.888 0.02 1 122 453 26 THR HA H 3.940 0.02 1 123 453 26 THR HB H 4.245 0.02 1 124 453 26 THR HG2 H 1.222 0.02 1 125 453 26 THR CA C 66.71 0.1 1 126 453 26 THR CB C 69.88 0.1 1 127 453 26 THR CG2 C 22.92 0.1 1 128 453 26 THR N N 115.7 0.2 1 129 454 27 GLU H H 8.179 0.02 1 130 454 27 GLU HA H 4.132 0.02 1 131 454 27 GLU HB2 H 2.123 0.02 1 132 454 27 GLU HB3 H 2.123 0.02 1 133 454 27 GLU HG2 H 2.478 0.02 1 134 454 27 GLU HG3 H 2.478 0.02 1 135 454 27 GLU CA C 60.46 0.1 1 136 454 27 GLU CB C 30.62 0.1 1 137 454 27 GLU CG C 37.49 0.1 1 138 454 27 GLU N N 124.2 0.2 1 139 455 28 LYS H H 7.968 0.02 1 140 455 28 LYS HA H 3.472 0.02 1 141 455 28 LYS HB2 H 1.680 0.02 2 142 455 28 LYS HB3 H 1.046 0.02 2 143 455 28 LYS HG2 H 1.204 0.02 2 144 455 28 LYS HG3 H 1.017 0.02 2 145 455 28 LYS HD2 H 1.683 0.02 1 146 455 28 LYS HD3 H 1.683 0.02 1 147 455 28 LYS HE2 H 2.957 0.02 2 148 455 28 LYS HE3 H 2.834 0.02 2 149 455 28 LYS CA C 61.72 0.1 1 150 455 28 LYS CB C 33.55 0.1 1 151 455 28 LYS CG C 26.55 0.1 1 152 455 28 LYS CD C 30.85 0.1 1 153 455 28 LYS CE C 43.05 0.1 1 154 455 28 LYS N N 119.8 0.2 1 155 456 29 LYS H H 7.573 0.02 1 156 456 29 LYS HA H 3.912 0.02 1 157 456 29 LYS HB2 H 1.897 0.02 1 158 456 29 LYS HB3 H 1.897 0.02 1 159 456 29 LYS HG2 H 1.573 0.02 2 160 456 29 LYS HG3 H 1.405 0.02 2 161 456 29 LYS CA C 60.82 0.1 1 162 456 29 LYS CB C 33.58 0.1 1 163 456 29 LYS CG C 26.39 0.1 1 164 456 29 LYS N N 117.2 0.1 1 165 457 30 ARG H H 7.951 0.2 1 166 457 30 ARG HA H 4.070 0.02 1 167 457 30 ARG HB2 H 1.978 0.02 2 168 457 30 ARG HB3 H 1.906 0.02 2 169 457 30 ARG HG2 H 1.770 0.02 2 170 457 30 ARG HG3 H 1.568 0.02 2 171 457 30 ARG HD2 H 3.234 0.02 2 172 457 30 ARG HD3 H 3.163 0.02 2 173 457 30 ARG CA C 60.51 0.1 1 174 457 30 ARG CB C 31.65 0.1 1 175 457 30 ARG CG C 29.52 0.1 1 176 457 30 ARG CD C 44.61 0.1 1 177 457 30 ARG N N 120.2 0.2 1 178 458 31 ILE H H 8.331 0.02 1 179 458 31 ILE HA H 3.711 0.02 1 180 458 31 ILE HB H 1.966 0.02 1 181 458 31 ILE HG12 H 2.144 0.02 2 182 458 31 ILE HG13 H 1.012 0.02 2 183 458 31 ILE HG2 H 0.8045 0.02 1 184 458 31 ILE HD1 H 1.056 0.02 1 185 458 31 ILE CA C 66.83 0.1 1 186 458 31 ILE CB C 39.04 0.1 1 187 458 31 ILE CG1 C 30.52 0.1 1 188 458 31 ILE CG2 C 19.42 0.1 1 189 458 31 ILE CD1 C 16.90 0.1 1 190 458 31 ILE N N 121.2 0.2 1 191 459 32 ILE H H 8.247 0.02 1 192 459 32 ILE HA H 3.525 0.02 1 193 459 32 ILE HB H 1.867 0.02 1 194 459 32 ILE HG12 H 1.847 0.02 2 195 459 32 ILE HG13 H 1.127 0.02 2 196 459 32 ILE HG2 H 0.997 0.02 1 197 459 32 ILE HD1 H 0.9272 0.02 1 198 459 32 ILE CA C 67.79 0.1 1 199 459 32 ILE CB C 39.39 0.1 1 200 459 32 ILE CG1 C 31.40 0.1 1 201 459 32 ILE CG2 C 18.20 0.1 1 202 459 32 ILE CD1 C 15.49 0.1 1 203 459 32 ILE N N 121.2 0.2 1 204 460 33 GLU H H 8.270 0.02 1 205 460 33 GLU HA H 4.005 0.02 1 206 460 33 GLU HB2 H 2.122 0.02 2 207 460 33 GLU HB3 H 2.026 0.02 2 208 460 33 GLU HG2 H 2.465 0.02 2 209 460 33 GLU HG3 H 2.187 0.02 2 210 460 33 GLU CA C 61.01 0.1 1 211 460 33 GLU CB C 30.74 0.1 1 212 460 33 GLU CG C 37.98 0.1 1 213 460 33 GLU N N 118.8 0.2 1 214 461 34 ALA H H 7.863 0.02 1 215 461 34 ALA HA H 4.048 0.02 1 216 461 34 ALA HB H 1.494 0.02 1 217 461 34 ALA CA C 56.18 0.1 1 218 461 34 ALA CB C 19.80 0.1 1 219 461 34 ALA N N 121.8 0.2 1 220 462 35 LEU H H 8.389 0.02 1 221 462 35 LEU HA H 3.459 0.02 1 222 462 35 LEU HB2 H 1.693 0.02 2 223 462 35 LEU HB3 H 0.0583 0.02 2 224 462 35 LEU HG H 1.567 0.02 1 225 462 35 LEU HD1 H 0.7717 0.02 2 226 462 35 LEU HD2 H 0.4849 0.02 2 227 462 35 LEU CA C 59.00 0.1 1 228 462 35 LEU CB C 41.01 0.1 1 229 462 35 LEU CG C 28.03 0.1 1 230 462 35 LEU CD1 C 28.07 0.1 2 231 462 35 LEU CD2 C 23.47 0.1 2 232 462 35 LEU N N 120.0 0.2 1 233 463 36 GLU H H 8.758 0.02 1 234 463 36 GLU HA H 3.818 0.02 1 235 463 36 GLU HB2 H 2.235 0.02 2 236 463 36 GLU HB3 H 2.132 0.02 2 237 463 36 GLU HG2 H 2.542 0.02 2 238 463 36 GLU HG3 H 2.410 0.02 2 239 463 36 GLU CA C 61.20 0.1 1 240 463 36 GLU CB C 30.29 0.1 1 241 463 36 GLU CG C 37.82 0.1 1 242 463 36 GLU N N 120.7 0.2 1 243 464 37 LYS H H 8.168 0.02 1 244 464 37 LYS HA H 4.163 0.02 1 245 464 37 LYS HB2 H 1.957 0.02 2 246 464 37 LYS HB3 H 1.936 0.02 2 247 464 37 LYS HG2 H 1.616 0.02 2 248 464 37 LYS HG3 H 1.537 0.02 2 249 464 37 LYS HD2 H 1.668 0.02 1 250 464 37 LYS HD3 H 1.668 0.02 1 251 464 37 LYS CA C 59.90 0.1 1 252 464 37 LYS CB C 34.01 0.1 1 253 464 37 LYS CG C 26.17 0.1 1 254 464 37 LYS N N 118.8 0.2 1 255 465 38 THR H H 7.440 0.02 1 256 465 38 THR HA H 4.493 0.02 1 257 465 38 THR HB H 4.524 0.02 1 258 465 38 THR HG2 H 1.069 0.02 1 259 465 38 THR CA C 61.85 0.1 1 260 465 38 THR CB C 71.08 0.1 1 261 465 38 THR CG2 C 23.09 0.1 1 262 465 38 THR N N 106.7 0.2 1 263 466 39 GLY H H 7.665 0.02 1 264 466 39 GLY HA2 H 3.990 0.02 2 265 466 39 GLY HA3 H 3.932 0.02 2 266 466 39 GLY CA C 48.70 0.1 1 267 466 39 GLY N N 112.2 0.2 1 268 467 40 TYR H H 9.465 0.02 1 269 467 40 TYR HA H 3.168 0.02 1 270 467 40 TYR HB2 H 3.343 0.02 2 271 467 40 TYR HB3 H 3.267 0.02 2 272 467 40 TYR HD1 H 7.048 0.02 1 273 467 40 TYR HD2 H 7.048 0.02 1 274 467 40 TYR HE1 H 6.926 0.02 1 275 467 40 TYR HE2 H 6.926 0.02 1 276 467 40 TYR CA C 61.45 0.1 1 277 467 40 TYR CB C 35.44 0.1 1 278 467 40 TYR N N 112.2 0.2 1 279 468 41 VAL H H 6.992 0.02 1 280 468 41 VAL HA H 4.228 0.02 1 281 468 41 VAL HB H 2.141 0.02 1 282 468 41 VAL HG1 H 1.096 0.02 2 283 468 41 VAL HG2 H 1.129 0.02 2 284 468 41 VAL CA C 63.49 0.1 1 285 468 41 VAL CB C 32.40 0.1 1 286 468 41 VAL CG1 C 23.07 0.1 2 287 468 41 VAL CG2 C 22.22 0.1 2 288 468 41 VAL N N 119.1 0.2 1 289 469 42 LYS N N 130.5 0.2 1 290 470 43 SER CA C 62.76 0.1 1 291 471 44 ARG H H 6.879 0.02 1 292 471 44 ARG HA H 4.234 0.02 1 293 471 44 ARG HB2 H 1.993 0.02 2 294 471 44 ARG HB3 H 1.960 0.02 2 295 471 44 ARG HG2 H 1.833 0.02 2 296 471 44 ARG HG3 H 1.748 0.02 2 297 471 44 ARG HD2 H 3.281 0.02 1 298 471 44 ARG HD3 H 3.281 0.02 1 299 471 44 ARG CA C 59.58 0.1 1 300 471 44 ARG CB C 31.75 0.1 1 301 471 44 ARG CG C 29.18 0.1 1 302 471 44 ARG CD C 44.61 0.1 1 303 471 44 ARG N N 122.0 0.2 1 304 472 45 ALA H H 8.254 0.02 1 305 472 45 ALA HA H 3.811 0.02 1 306 472 45 ALA HB H 1.227 0.02 1 307 472 45 ALA CA C 56.65 0.1 1 308 472 45 ALA CB C 18.61 0.1 1 309 472 45 ALA N N 125.1 0.2 1 310 473 46 ALA H H 8.804 0.02 1 311 473 46 ALA HA H 3.827 0.02 1 312 473 46 ALA HB H 1.469 0.02 1 313 473 46 ALA CA C 57.35 0.1 1 314 473 46 ALA CB C 17.90 0.1 1 315 473 46 ALA N N 118.9 0.2 1 316 474 47 LYS H H 7.070 0.02 1 317 474 47 LYS HA H 4.166 0.02 1 318 474 47 LYS HB2 H 1.984 0.02 1 319 474 47 LYS HB3 H 1.984 0.02 1 320 474 47 LYS HG2 H 1.623 0.02 2 321 474 47 LYS HG3 H 1.534 0.02 2 322 474 47 LYS HD2 H 1.755 0.02 1 323 474 47 LYS HD3 H 1.755 0.02 1 324 474 47 LYS CA C 59.88 0.1 1 325 474 47 LYS CB C 33.38 0.1 1 326 474 47 LYS CG C 26.17 0.1 1 327 474 47 LYS N N 116.8 0.2 1 328 475 48 LEU H H 7.569 0.02 1 329 475 48 LEU HA H 4.079 0.02 1 330 475 48 LEU HB2 H 1.814 0.02 2 331 475 48 LEU HB3 H 1.685 0.02 2 332 475 48 LEU HD1 H 0.9084 0.02 2 333 475 48 LEU HD2 H 0.8708 0.02 2 334 475 48 LEU CA C 58.98 0.1 1 335 475 48 LEU CB C 43.39 0.1 1 336 475 48 LEU CD1 C 26.18 0.1 2 337 475 48 LEU CD2 C 25.24 0.1 2 338 475 48 LEU N N 120.4 0.2 1 339 476 49 LEU H H 7.565 0.02 1 340 476 49 LEU HA H 3.968 0.02 1 341 476 49 LEU HB2 H 1.378 0.02 2 342 476 49 LEU HB3 H 0.7845 0.02 2 343 476 49 LEU HG H 1.493 0.02 1 344 476 49 LEU HD1 H 0.7225 0.02 2 345 476 49 LEU HD2 H 0.6829 0.02 2 346 476 49 LEU CA C 56.30 0.1 1 347 476 49 LEU CB C 44.84 0.1 1 348 476 49 LEU CG C 27.81 0.1 1 349 476 49 LEU CD1 C 28.99 0.1 2 350 476 49 LEU CD2 C 23.42 0.1 2 351 476 49 LEU N N 117.1 0.2 1 352 477 50 GLY H H 7.797 0.02 1 353 477 50 GLY HA2 H 4.027 0.02 2 354 477 50 GLY HA3 H 3.859 0.02 2 355 477 50 GLY CA C 46.98 0.1 1 356 477 50 GLY N N 108.1 0.2 1 357 478 51 TYR H H 8.081 0.02 1 358 478 51 TYR HA H 5.340 0.02 1 359 478 51 TYR HB2 H 3.700 0.02 2 360 478 51 TYR HB3 H 2.596 0.02 2 361 478 51 TYR HD1 H 6.848 0.02 1 362 478 51 TYR HD2 H 6.848 0.02 1 363 478 51 TYR HE1 H 6.724 0.02 1 364 478 51 TYR HE2 H 6.724 0.02 1 365 478 51 TYR CA C 54.85 0.1 1 366 478 51 TYR CB C 42.68 0.1 1 367 478 51 TYR N N 119.7 0.2 1 368 479 52 THR H H 8.516 0.02 1 369 479 52 THR HA H 4.528 0.02 1 370 479 52 THR HB H 4.749 0.02 1 371 479 52 THR HG2 H 1.347 0.02 1 372 479 52 THR CA C 61.88 0.1 1 373 479 52 THR CG2 C 22.97 0.1 1 374 479 52 THR N N 110.8 0.2 1 375 480 53 LEU H H 8.847 0.02 1 376 480 53 LEU HA H 3.916 0.02 1 377 480 53 LEU HB2 H 1.721 0.02 1 378 480 53 LEU HB3 H 1.721 0.02 1 379 480 53 LEU HG H 1.765 0.02 1 380 480 53 LEU HD1 H 0.9204 0.02 2 381 480 53 LEU HD2 H 0.8706 0.02 2 382 480 53 LEU CA C 59.78 0.1 1 383 480 53 LEU CB C 42.06 0.1 1 384 480 53 LEU CG C 28.37 0.1 1 385 480 53 LEU CD1 C 25.72 0.1 2 386 480 53 LEU CD2 C 25.26 0.1 2 387 480 53 LEU N N 123.5 0.2 1 388 481 54 ARG H H 8.280 0.02 1 389 481 54 ARG HA H 4.130 0.02 1 390 481 54 ARG HB2 H 1.874 0.02 2 391 481 54 ARG HB3 H 1.744 0.02 2 392 481 54 ARG HG2 H 1.735 0.02 2 393 481 54 ARG HG3 H 1.630 0.02 2 394 481 54 ARG HD2 H 3.214 0.02 1 395 481 54 ARG HD3 H 3.214 0.02 1 396 481 54 ARG CA C 60.51 0.1 1 397 481 54 ARG CB C 31.15 0.1 1 398 481 54 ARG CG C 28.49 0.1 1 399 481 54 ARG CD C 44.36 0.1 1 400 481 54 ARG N N 118.2 0.2 1 401 482 55 GLN H H 7.773 0.02 1 402 482 55 GLN HA H 3.989 0.02 1 403 482 55 GLN HB2 H 2.326 0.02 2 404 482 55 GLN HB3 H 1.639 0.02 2 405 482 55 GLN HG2 H 2.364 0.02 2 406 482 55 GLN HG3 H 2.259 0.02 2 407 482 55 GLN HE21 H 6.857 0.02 2 408 482 55 GLN HE22 H 7.298 0.02 2 409 482 55 GLN CA C 59.61 0.1 1 410 482 55 GLN CB C 29.80 0.1 1 411 482 55 GLN CG C 35.26 0.1 1 412 482 55 GLN N N 120.1 0.2 1 413 482 55 GLN NE2 N 111.4 0.2 1 414 483 56 LEU H H 8.362 0.02 1 415 483 56 LEU HA H 4.033 0.02 1 416 483 56 LEU HB2 H 2.260 0.02 2 417 483 56 LEU HB3 H 1.434 0.02 2 418 483 56 LEU HG H 1.699 0.02 1 419 483 56 LEU HD1 H 0.959 0.02 1 420 483 56 LEU HD2 H 0.959 0.02 1 421 483 56 LEU CA C 59.51 0.1 1 422 483 56 LEU CB C 42.50 0.1 1 423 483 56 LEU CD1 C 29.09 0.1 2 424 483 56 LEU N N 121.0 0.2 1 425 484 57 ASP H H 8.776 0.02 1 426 484 57 ASP HA H 4.442 0.02 1 427 484 57 ASP HB2 H 2.767 0.02 2 428 484 57 ASP HB3 H 2.584 0.02 2 429 484 57 ASP CA C 59.05 0.1 1 430 484 57 ASP CB C 41.54 0.1 1 431 484 57 ASP N N 120.8 0.2 1 432 485 58 TYR H H 8.033 0.02 1 433 485 58 TYR HA H 4.222 0.02 1 434 485 58 TYR HB2 H 3.245 0.02 2 435 485 58 TYR HB3 H 2.984 0.02 2 436 485 58 TYR HD1 H 7.040 0.02 1 437 485 58 TYR HD2 H 7.040 0.02 1 438 485 58 TYR HE1 H 6.765 0.02 1 439 485 58 TYR HE2 H 6.765 0.02 1 440 485 58 TYR CA C 62.14 0.1 1 441 485 58 TYR CB C 39.28 0.1 1 442 485 58 TYR N N 119.9 0.2 1 443 486 59 ARG H H 7.625 0.02 1 444 486 59 ARG HA H 3.448 0.02 1 445 486 59 ARG HB2 H 1.764 0.02 1 446 486 59 ARG HB3 H 1.764 0.02 1 447 486 59 ARG HG2 H 1.904 0.02 2 448 486 59 ARG HG3 H 1.629 0.02 2 449 486 59 ARG HD2 H 3.040 0.02 2 450 486 59 ARG HD3 H 2.706 0.02 2 451 486 59 ARG CA C 60.27 0.1 1 452 486 59 ARG CB C 31.15 0.1 1 453 486 59 ARG CG C 30.17 0.1 1 454 486 59 ARG CD C 44.00 0.1 1 455 486 59 ARG N N 119.5 0.2 1 456 487 60 ILE H H 8.779 0.02 1 457 487 60 ILE HA H 3.641 0.02 1 458 487 60 ILE HB H 2.027 0.02 1 459 487 60 ILE HG12 H 1.891 0.02 2 460 487 60 ILE HG13 H 0.8869 0.02 2 461 487 60 ILE HG2 H 1.011 0.02 1 462 487 60 ILE HD1 H 0.9125 0.02 1 463 487 60 ILE CA C 67.59 0.1 1 464 487 60 ILE CB C 39.32 0.1 1 465 487 60 ILE CG1 C 31.80 0.1 1 466 487 60 ILE CG2 C 18.14 0.1 1 467 487 60 ILE CD1 C 15.79 0.1 1 468 487 60 ILE N N 121.1 0.2 1 469 488 61 LYS H H 7.396 0.02 1 470 488 61 LYS HA H 4.100 0.02 1 471 488 61 LYS HB2 H 1.852 0.02 2 472 488 61 LYS HB3 H 1.806 0.02 2 473 488 61 LYS HG2 H 1.468 0.02 2 474 488 61 LYS HG3 H 1.371 0.02 2 475 488 61 LYS HD2 H 1.674 0.02 1 476 488 61 LYS HD3 H 1.674 0.02 1 477 488 61 LYS HE2 H 2.968 0.02 1 478 488 61 LYS HE3 H 2.968 0.02 1 479 488 61 LYS CA C 60.01 0.1 1 480 488 61 LYS CB C 33.31 0.1 1 481 488 61 LYS CG C 26.15 0.1 1 482 488 61 LYS CD C 30.19 0.1 1 483 488 61 LYS N N 118.6 0.2 1 484 489 62 LYS H H 8.209 0.02 1 485 489 62 LYS HA H 3.731 0.02 1 486 489 62 LYS HB2 H 1.259 0.02 2 487 489 62 LYS HB3 H 1.079 0.02 2 488 489 62 LYS HG2 H 1.086 0.02 2 489 489 62 LYS HG3 H 0.7127 0.02 2 490 489 62 LYS HD2 H 1.393 0.02 2 491 489 62 LYS HD3 H 1.097 0.02 2 492 489 62 LYS HE2 H 2.843 0.02 1 493 489 62 LYS HE3 H 2.843 0.02 1 494 489 62 LYS CA C 60.13 0.1 1 495 489 62 LYS CB C 34.04 0.1 1 496 489 62 LYS CG C 25.51 0.1 1 497 489 62 LYS CD C 30.61 0.1 1 498 489 62 LYS CE C 43.11 0.1 1 499 489 62 LYS N N 122.2 0.2 1 500 490 63 TYR H H 8.039 0.02 1 501 490 63 TYR HA H 4.852 0.02 1 502 490 63 TYR HB2 H 3.265 0.02 2 503 490 63 TYR HB3 H 2.807 0.02 2 504 490 63 TYR HD1 H 7.057 0.02 1 505 490 63 TYR HD2 H 7.057 0.02 1 506 490 63 TYR HE1 H 6.750 0.02 1 507 490 63 TYR HE2 H 6.750 0.02 1 508 490 63 TYR CA C 57.11 0.1 1 509 490 63 TYR CB C 39.24 0.1 1 510 490 63 TYR N N 113.9 0.2 1 511 491 64 GLY H H 7.739 0.02 1 512 491 64 GLY HA2 H 3.953 0.02 2 513 491 64 GLY HA3 H 3.862 0.02 2 514 491 64 GLY CA C 48.39 0.1 1 515 491 64 GLY N N 110.9 0.2 1 516 492 65 ILE H H 7.974 0.02 1 517 492 65 ILE HA H 3.863 0.02 1 518 492 65 ILE HB H 1.795 0.02 1 519 492 65 ILE HG12 H 1.703 0.02 2 520 492 65 ILE HG13 H 1.073 0.02 2 521 492 65 ILE HG2 H 0.8873 0.02 1 522 492 65 ILE HD1 H 1.040 0.02 1 523 492 65 ILE CA C 63.21 0.1 1 524 492 65 ILE CB C 40.42 0.1 1 525 492 65 ILE CG1 C 30.15 0.1 1 526 492 65 ILE CG2 C 17.83 0.1 1 527 492 65 ILE CD1 C 15.86 0.1 1 528 492 65 ILE N N 121.3 0.2 1 529 493 66 GLU H H 8.645 0.02 1 530 493 66 GLU HA H 4.285 0.02 1 531 493 66 GLU HB2 H 1.942 0.02 1 532 493 66 GLU HB3 H 1.942 0.02 1 533 493 66 GLU HG2 H 2.267 0.02 2 534 493 66 GLU HG3 H 2.098 0.02 2 535 493 66 GLU CA C 56.56 0.1 1 536 493 66 GLU CB C 31.86 0.1 1 537 493 66 GLU CG C 37.34 0.1 1 538 493 66 GLU N N 129.0 0.2 1 539 494 67 LEU H H 8.535 0.02 1 540 494 67 LEU HA H 4.492 0.02 1 541 494 67 LEU HB2 H 1.739 0.02 2 542 494 67 LEU HB3 H 1.644 0.02 2 543 494 67 LEU HG H 1.835 0.02 1 544 494 67 LEU HD1 H 1.077 0.02 2 545 494 67 LEU HD2 H 1.03 0.02 2 546 494 67 LEU CA C 55.35 0.1 1 547 494 67 LEU CB C 42.43 0.1 1 548 494 67 LEU CG C 28.81 0.1 1 549 494 67 LEU CD1 C 26.84 0.1 2 550 494 67 LEU CD2 C 25.13 0.1 2 551 494 67 LEU N N 125.6 0.2 1 552 495 68 LYS H H 6.202 0.02 1 553 495 68 LYS HA H 3.991 0.02 1 554 495 68 LYS HB2 H 1.258 0.02 2 555 495 68 LYS HB3 H 0.7688 0.02 2 556 495 68 LYS HG2 H 0.9721 0.02 1 557 495 68 LYS HG3 H 0.9721 0.02 1 558 495 68 LYS HD2 H 1.480 0.02 1 559 495 68 LYS HD3 H 1.480 0.02 1 560 495 68 LYS HE2 H 2.836 0.02 1 561 495 68 LYS HE3 H 2.836 0.02 1 562 495 68 LYS CA C 56.85 0.1 1 563 495 68 LYS CB C 34.55 0.1 1 564 495 68 LYS CG C 26.13 0.1 1 565 495 68 LYS CD C 30.24 0.1 1 566 495 68 LYS CE C 43.07 0.1 1 567 495 68 LYS N N 123.1 0.2 1 568 496 69 LYS H H 7.926 0.02 1 569 496 69 LYS HA H 4.228 0.02 1 570 496 69 LYS HB2 H 1.716 0.02 2 571 496 69 LYS HB3 H 1.561 0.02 2 572 496 69 LYS HG2 H 1.313 0.02 1 573 496 69 LYS HG3 H 1.313 0.02 1 574 496 69 LYS HD2 H 1.641 0.02 1 575 496 69 LYS HD3 H 1.641 0.02 1 576 496 69 LYS HE2 H 2.966 0.02 1 577 496 69 LYS HE3 H 2.966 0.02 1 578 496 69 LYS CA C 56.82 0.1 1 579 496 69 LYS CB C 34.61 0.1 1 580 496 69 LYS CG C 25.82 0.1 1 581 496 69 LYS CD C 29.91 0.1 1 582 496 69 LYS CE C 43.03 0.1 1 583 496 69 LYS N N 122.3 0.2 1 584 497 70 PHE H H 7.836 0.02 1 585 497 70 PHE HA H 4.412 0.02 1 586 497 70 PHE HB2 H 3.198 0.02 2 587 497 70 PHE HB3 H 2.908 0.02 2 588 497 70 PHE HD1 H 7.225 0.02 1 589 497 70 PHE HD2 H 7.225 0.02 1 590 497 70 PHE HE1 H 7.049 0.02 1 591 497 70 PHE HE2 H 7.049 0.02 1 592 497 70 PHE CA C 60.12 0.1 1 593 497 70 PHE CB C 41.81 0.1 1 594 497 70 PHE N N 127.6 0.2 1 stop_ save_