data_26645 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 15N, 13C NMR assignment of the 518-627 fragment of the androgen receptor encompassing N-terminal and DNA Binding domains ; _BMRB_accession_number 26645 _BMRB_flat_file_name bmr26645.str _Entry_type original _Submission_date 2015-09-01 _Accession_date 2015-09-01 _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 Kieffer Bruno . . 2 Meyer Sandra . . 3 'Perez Escriva' Pau . . 4 Wang Ying-Hui . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 105 "13C chemical shifts" 308 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-15 original BMRB . stop_ _Original_release_date 2016-07-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone 1H, 15N, 13C NMR assignment of the 518-627 fragment of the androgen receptor encompassing N-terminal and DNA binding domains ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26732902 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Meyer Sandra . . 2 Wang Ying-Hui . . 3 'Perez Escriva' Pau . . 4 Kieffer Bruno . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 175 _Page_last 178 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'single polypeptide chain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AR $AR_NTD_DBD_518-627 ZN $entity_ZN 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_AR_NTD_DBD_518-627 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AR_NTD_DBD_518-627 _Molecular_mass . _Mol_thiol_state 'free and other bound' loop_ _Biological_function 'androgene nuclear receptor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GAMGCVKSEMGPWMDSYSGP YGDMRLETARDHVLPIDYYF PPQKTCLICGDEASGCHYGA LTCGSCKVFFKRAAEGKQKY LCASRNDCTIDKFRRKNCPS CRLRKCYEAGMTLG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 514 GLY 2 515 ALA 3 516 MET 4 517 GLY 5 518 CYS 6 519 VAL 7 520 LYS 8 521 SER 9 522 GLU 10 523 MET 11 524 GLY 12 525 PRO 13 526 TRP 14 527 MET 15 528 ASP 16 529 SER 17 530 TYR 18 531 SER 19 532 GLY 20 533 PRO 21 534 TYR 22 535 GLY 23 536 ASP 24 537 MET 25 538 ARG 26 539 LEU 27 540 GLU 28 541 THR 29 542 ALA 30 543 ARG 31 544 ASP 32 545 HIS 33 546 VAL 34 547 LEU 35 548 PRO 36 549 ILE 37 550 ASP 38 551 TYR 39 552 TYR 40 553 PHE 41 554 PRO 42 555 PRO 43 556 GLN 44 557 LYS 45 558 THR 46 559 CYS 47 560 LEU 48 561 ILE 49 562 CYS 50 563 GLY 51 564 ASP 52 565 GLU 53 566 ALA 54 567 SER 55 568 GLY 56 569 CYS 57 570 HIS 58 571 TYR 59 572 GLY 60 573 ALA 61 574 LEU 62 575 THR 63 576 CYS 64 577 GLY 65 578 SER 66 579 CYS 67 580 LYS 68 581 VAL 69 582 PHE 70 583 PHE 71 584 LYS 72 585 ARG 73 586 ALA 74 587 ALA 75 588 GLU 76 589 GLY 77 590 LYS 78 591 GLN 79 592 LYS 80 593 TYR 81 594 LEU 82 595 CYS 83 596 ALA 84 597 SER 85 598 ARG 86 599 ASN 87 600 ASP 88 601 CYS 89 602 THR 90 603 ILE 91 604 ASP 92 605 LYS 93 606 PHE 94 607 ARG 95 608 ARG 96 609 LYS 97 610 ASN 98 611 CYS 99 612 PRO 100 613 SER 101 614 CYS 102 615 ARG 103 616 LEU 104 617 ARG 105 618 LYS 106 619 CYS 107 620 TYR 108 621 GLU 109 622 ALA 110 623 GLY 111 624 MET 112 625 THR 113 626 LEU 114 627 GLY 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 E7EVX6_HUMAN . . . . . . stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AR_NTD_DBD_518-627 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 $AR_NTD_DBD_518-627 'recombinant technology' . Escherichia coli BL21 pETM41 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 $AR_NTD_DBD_518-627 260 uM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 180 . 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_ _Software_label $CCPNMR stop_ loop_ _Experiment_label '3D HNCA' '2D 1H-15N HSQC' 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 AR _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 1 515 2 ALA C C 177.806 0.000 . 2 515 2 ALA CA C 52.610 0.011 . 3 515 2 ALA CB C 19.377 0.000 . 4 516 3 MET H H 8.524 0.003 . 5 516 3 MET C C 176.767 0.000 . 6 516 3 MET CA C 55.628 0.024 . 7 516 3 MET CB C 32.767 0.000 . 8 516 3 MET N N 119.901 0.130 . 9 517 4 GLY H H 8.421 0.003 . 10 517 4 GLY C C 176.251 0.000 . 11 517 4 GLY CA C 45.433 0.000 . 12 517 4 GLY N N 110.200 0.009 . 13 518 5 CYS H H 7.817 0.003 . 14 518 5 CYS C C 174.455 0.000 . 15 518 5 CYS CA C 55.772 0.000 . 16 518 5 CYS CB C 29.439 0.000 . 17 518 5 CYS N N 117.643 0.001 . 18 519 6 VAL H H 8.045 0.002 . 19 519 6 VAL C C 176.085 0.000 . 20 519 6 VAL CA C 62.398 0.000 . 21 519 6 VAL CB C 32.632 0.000 . 22 519 6 VAL N N 121.231 0.012 . 23 520 7 LYS H H 8.419 0.003 . 24 520 7 LYS C C 176.497 0.000 . 25 520 7 LYS CA C 56.529 0.000 . 26 520 7 LYS CB C 33.022 0.000 . 27 520 7 LYS N N 125.545 0.027 . 28 521 8 SER H H 8.318 0.003 . 29 521 8 SER C C 174.561 0.000 . 30 521 8 SER CA C 58.500 0.011 . 31 521 8 SER CB C 63.817 0.000 . 32 521 8 SER N N 117.200 0.027 . 33 522 9 GLU H H 8.499 0.003 . 34 522 9 GLU C C 176.492 0.000 . 35 522 9 GLU CA C 56.683 0.004 . 36 522 9 GLU CB C 30.200 0.000 . 37 522 9 GLU N N 122.770 0.021 . 38 523 10 MET H H 8.304 0.002 . 39 523 10 MET C C 176.107 0.000 . 40 523 10 MET CA C 55.404 0.000 . 41 523 10 MET CB C 33.106 0.000 . 42 523 10 MET N N 120.385 0.080 . 43 524 11 GLY H H 7.869 0.002 . 44 524 11 GLY CA C 44.743 0.000 . 45 524 11 GLY N N 109.484 0.017 . 46 525 12 PRO C C 176.678 0.000 . 47 525 12 PRO CA C 63.517 0.006 . 48 525 12 PRO CB C 31.664 0.000 . 49 526 13 TRP H H 7.838 0.003 . 50 526 13 TRP HE1 H 10.182 0.000 . 51 526 13 TRP C C 176.333 0.000 . 52 526 13 TRP CA C 57.566 0.023 . 53 526 13 TRP CB C 28.879 0.000 . 54 526 13 TRP N N 119.741 0.025 . 55 527 14 MET H H 7.758 0.003 . 56 527 14 MET C C 175.742 0.000 . 57 527 14 MET CA C 55.529 0.000 . 58 527 14 MET CB C 32.913 0.007 . 59 527 14 MET N N 121.502 0.008 . 60 528 15 ASP H H 8.128 0.002 . 61 528 15 ASP C C 176.340 0.000 . 62 528 15 ASP CA C 54.838 0.000 . 63 528 15 ASP CB C 41.213 0.000 . 64 528 15 ASP N N 120.960 0.025 . 65 529 16 SER H H 8.046 0.002 . 66 529 16 SER C C 174.184 0.000 . 67 529 16 SER CA C 58.535 0.000 . 68 529 16 SER CB C 63.749 0.000 . 69 529 16 SER N N 114.766 0.013 . 70 530 17 TYR H H 8.144 0.004 . 71 530 17 TYR C C 175.721 0.000 . 72 530 17 TYR CA C 55.781 0.000 . 73 530 17 TYR CB C 38.828 0.000 . 74 530 17 TYR N N 122.316 0.092 . 75 531 18 SER H H 8.159 0.003 . 76 531 18 SER C C 174.174 0.000 . 77 531 18 SER CA C 58.014 0.024 . 78 531 18 SER CB C 64.063 0.000 . 79 531 18 SER N N 118.129 0.016 . 80 532 19 GLY H H 7.442 0.003 . 81 532 19 GLY CA C 44.802 0.000 . 82 532 19 GLY N N 109.987 0.005 . 83 533 20 PRO C C 177.045 0.000 . 84 533 20 PRO CA C 63.548 0.000 . 85 533 20 PRO CB C 31.798 0.000 . 86 534 21 TYR H H 8.208 0.002 . 87 534 21 TYR C C 176.427 0.000 . 88 534 21 TYR CA C 57.710 0.026 . 89 534 21 TYR CB C 38.432 0.000 . 90 534 21 TYR N N 119.636 0.232 . 91 535 22 GLY H H 8.055 0.002 . 92 535 22 GLY C C 173.812 0.000 . 93 535 22 GLY CA C 45.593 0.016 . 94 535 22 GLY N N 109.640 0.022 . 95 536 23 ASP H H 8.169 0.002 . 96 536 23 ASP C C 176.462 0.000 . 97 536 23 ASP CA C 54.323 0.009 . 98 536 23 ASP CB C 41.147 0.000 . 99 536 23 ASP N N 120.329 0.019 . 100 537 24 MET H H 8.294 0.002 . 101 537 24 MET C C 176.366 0.000 . 102 537 24 MET CA C 55.980 0.000 . 103 537 24 MET CB C 32.425 0.000 . 104 537 24 MET N N 120.962 0.042 . 105 538 25 ARG H H 8.279 0.005 . 106 538 25 ARG C C 176.394 0.000 . 107 538 25 ARG CA C 56.493 0.002 . 108 538 25 ARG CB C 30.435 0.000 . 109 538 25 ARG N N 121.372 0.035 . 110 539 26 LEU H H 8.156 0.003 . 111 539 26 LEU C C 177.599 0.000 . 112 539 26 LEU CA C 55.370 0.000 . 113 539 26 LEU CB C 42.313 0.000 . 114 539 26 LEU N N 122.413 0.014 . 115 540 27 GLU H H 8.444 0.017 . 116 540 27 GLU C C 176.795 0.000 . 117 540 27 GLU CA C 57.083 0.000 . 118 540 27 GLU CB C 30.122 0.000 . 119 540 27 GLU N N 121.352 0.178 . 120 541 28 THR H H 8.007 0.002 . 121 541 28 THR C C 174.461 0.000 . 122 541 28 THR CA C 61.995 0.000 . 123 541 28 THR CB C 69.788 0.000 . 124 541 28 THR N N 113.935 0.020 . 125 542 29 ALA H H 8.201 0.002 . 126 542 29 ALA C C 177.769 0.000 . 127 542 29 ALA CA C 52.779 0.033 . 128 542 29 ALA CB C 19.175 0.000 . 129 542 29 ALA N N 125.933 0.027 . 130 543 30 ARG H H 8.184 0.002 . 131 543 30 ARG C C 176.083 0.000 . 132 543 30 ARG CA C 56.322 0.000 . 133 543 30 ARG CB C 30.794 0.000 . 134 543 30 ARG N N 119.718 0.029 . 135 544 31 ASP H H 8.206 0.003 . 136 544 31 ASP C C 176.317 0.000 . 137 544 31 ASP CA C 54.492 0.000 . 138 544 31 ASP CB C 41.173 0.000 . 139 544 31 ASP N N 119.881 0.028 . 140 545 32 HIS H H 8.302 0.004 . 141 545 32 HIS C C 174.610 0.000 . 142 545 32 HIS CA C 58.314 0.015 . 143 545 32 HIS CB C 28.185 0.000 . 144 545 32 HIS N N 120.380 0.034 . 145 546 33 VAL H H 8.262 0.003 . 146 546 33 VAL C C 175.749 0.000 . 147 546 33 VAL CA C 62.441 0.000 . 148 546 33 VAL CB C 32.666 0.005 . 149 546 33 VAL N N 122.896 0.018 . 150 547 34 LEU H H 8.291 0.003 . 151 547 34 LEU CA C 52.819 0.000 . 152 547 34 LEU N N 127.160 0.018 . 153 548 35 PRO C C 177.058 0.000 . 154 548 35 PRO CA C 62.986 0.021 . 155 548 35 PRO CB C 32.005 0.000 . 156 549 36 ILE H H 8.109 0.001 . 157 549 36 ILE C C 175.825 0.000 . 158 549 36 ILE CA C 61.774 0.015 . 159 549 36 ILE CB C 38.845 0.000 . 160 549 36 ILE N N 119.962 0.024 . 161 550 37 ASP H H 8.208 0.002 . 162 550 37 ASP C C 175.687 0.000 . 163 550 37 ASP CA C 54.033 0.037 . 164 550 37 ASP CB C 40.921 0.000 . 165 550 37 ASP N N 121.734 0.014 . 166 551 38 TYR H H 7.819 0.003 . 167 551 38 TYR C C 174.975 0.000 . 168 551 38 TYR CA C 58.466 0.016 . 169 551 38 TYR CB C 39.008 0.000 . 170 551 38 TYR N N 120.073 0.011 . 171 552 39 TYR H H 7.856 0.003 . 172 552 39 TYR C C 174.263 0.000 . 173 552 39 TYR CA C 57.862 0.014 . 174 552 39 TYR CB C 39.057 0.000 . 175 552 39 TYR N N 121.303 0.019 . 176 553 40 PHE H H 7.825 0.003 . 177 553 40 PHE CA C 54.997 0.000 . 178 553 40 PHE N N 123.643 0.023 . 179 555 42 PRO C C 177.087 0.000 . 180 555 42 PRO CA C 63.296 0.022 . 181 555 42 PRO CB C 31.998 0.000 . 182 556 43 GLN H H 8.489 0.002 . 183 556 43 GLN C C 175.861 0.000 . 184 556 43 GLN CA C 56.123 0.001 . 185 556 43 GLN CB C 29.333 0.000 . 186 556 43 GLN N N 119.680 0.026 . 187 557 44 LYS H H 8.472 0.004 . 188 557 44 LYS C C 176.143 0.000 . 189 557 44 LYS CA C 55.565 0.002 . 190 557 44 LYS CB C 33.576 0.000 . 191 557 44 LYS N N 121.744 0.129 . 192 558 45 THR H H 7.873 0.003 . 193 558 45 THR C C 172.639 0.000 . 194 558 45 THR CA C 60.772 0.003 . 195 558 45 THR CB C 71.263 0.000 . 196 558 45 THR N N 114.947 0.016 . 197 559 46 CYS H H 9.353 0.002 . 198 559 46 CYS C C 177.834 0.000 . 199 559 46 CYS CA C 59.419 0.003 . 200 559 46 CYS CB C 30.724 0.000 . 201 559 46 CYS N N 123.684 0.034 . 202 560 47 LEU H H 8.777 0.002 . 203 560 47 LEU C C 176.071 0.000 . 204 560 47 LEU CA C 57.226 0.028 . 205 560 47 LEU CB C 42.720 0.000 . 206 560 47 LEU N N 132.470 0.041 . 207 561 48 ILE H H 9.146 0.003 . 208 561 48 ILE C C 176.391 0.000 . 209 561 48 ILE CA C 62.909 0.012 . 210 561 48 ILE CB C 35.932 0.000 . 211 561 48 ILE N N 120.985 0.030 . 212 562 49 CYS H H 8.342 0.004 . 213 562 49 CYS C C 175.997 0.000 . 214 562 49 CYS CA C 58.019 0.004 . 215 562 49 CYS CB C 34.493 0.000 . 216 562 49 CYS N N 116.573 0.008 . 217 563 50 GLY H H 7.807 0.003 . 218 563 50 GLY C C 173.888 0.000 . 219 563 50 GLY CA C 46.400 0.007 . 220 563 50 GLY N N 110.515 0.022 . 221 564 51 ASP H H 8.757 0.002 . 222 564 51 ASP C C 173.914 0.000 . 223 564 51 ASP CA C 53.202 0.011 . 224 564 51 ASP CB C 42.395 0.000 . 225 564 51 ASP N N 121.831 0.125 . 226 565 52 GLU H H 8.886 0.000 . 227 565 52 GLU C C 176.161 0.000 . 228 565 52 GLU CA C 57.663 0.013 . 229 565 52 GLU CB C 29.824 0.000 . 230 565 52 GLU N N 121.980 0.148 . 231 566 53 ALA H H 8.280 0.002 . 232 566 53 ALA C C 176.701 0.000 . 233 566 53 ALA CA C 51.564 0.021 . 234 566 53 ALA CB C 19.519 0.000 . 235 566 53 ALA N N 126.588 0.039 . 236 567 54 SER H H 9.153 0.003 . 237 567 54 SER C C 174.820 0.000 . 238 567 54 SER CA C 57.381 0.033 . 239 567 54 SER CB C 64.725 0.000 . 240 567 54 SER N N 114.751 0.025 . 241 568 55 GLY H H 7.619 0.002 . 242 568 55 GLY C C 175.827 0.000 . 243 568 55 GLY CA C 44.564 0.007 . 244 568 55 GLY N N 108.793 0.033 . 245 569 56 CYS H H 8.138 0.000 . 246 569 56 CYS C C 173.928 0.000 . 247 569 56 CYS CA C 57.639 0.050 . 248 569 56 CYS CB C 26.345 0.000 . 249 569 56 CYS N N 118.992 0.000 . 250 570 57 HIS H H 8.873 0.003 . 251 570 57 HIS C C 173.816 0.000 . 252 570 57 HIS CA C 55.029 0.013 . 253 570 57 HIS CB C 31.710 0.000 . 254 570 57 HIS N N 126.551 0.081 . 255 571 58 TYR H H 8.773 0.002 . 256 571 58 TYR C C 174.642 0.000 . 257 571 58 TYR CA C 58.649 0.024 . 258 571 58 TYR CB C 35.178 0.000 . 259 571 58 TYR N N 118.016 0.025 . 260 572 59 GLY H H 8.064 0.002 . 261 572 59 GLY C C 174.477 0.000 . 262 572 59 GLY CA C 44.721 0.007 . 263 572 59 GLY N N 100.813 0.019 . 264 573 60 ALA H H 7.775 0.003 . 265 573 60 ALA C C 175.293 0.000 . 266 573 60 ALA CA C 50.679 0.007 . 267 573 60 ALA CB C 23.023 0.000 . 268 573 60 ALA N N 122.091 0.031 . 269 574 61 LEU H H 8.039 0.002 . 270 574 61 LEU C C 175.214 0.000 . 271 574 61 LEU CA C 55.790 0.039 . 272 574 61 LEU CB C 41.820 0.000 . 273 574 61 LEU N N 124.495 0.039 . 274 575 62 THR H H 8.491 0.003 . 275 575 62 THR C C 175.143 0.000 . 276 575 62 THR CA C 59.400 0.017 . 277 575 62 THR CB C 74.537 0.000 . 278 575 62 THR N N 116.116 0.029 . 279 576 63 CYS H H 9.211 0.004 . 280 576 63 CYS C C 176.806 0.000 . 281 576 63 CYS CA C 57.746 0.072 . 282 576 63 CYS CB C 33.035 0.000 . 283 576 63 CYS N N 117.275 0.033 . 284 577 64 GLY H H 9.084 0.004 . 285 577 64 GLY C C 175.548 0.000 . 286 577 64 GLY CA C 47.313 0.024 . 287 577 64 GLY N N 108.425 0.042 . 288 578 65 SER H H 8.087 0.002 . 289 578 65 SER C C 179.176 0.000 . 290 578 65 SER CA C 61.460 0.021 . 291 578 65 SER CB C 62.883 0.000 . 292 578 65 SER N N 117.263 0.015 . 293 579 66 CYS H H 9.490 0.002 . 294 579 66 CYS C C 176.679 0.000 . 295 579 66 CYS CA C 65.309 0.030 . 296 579 66 CYS CB C 28.931 0.000 . 297 579 66 CYS N N 125.357 0.037 . 298 580 67 LYS H H 7.760 0.004 . 299 580 67 LYS C C 177.103 0.000 . 300 580 67 LYS CA C 60.824 0.021 . 301 580 67 LYS CB C 32.229 0.000 . 302 580 67 LYS N N 119.798 0.104 . 303 581 68 VAL H H 7.504 0.002 . 304 581 68 VAL C C 178.052 0.000 . 305 581 68 VAL CA C 65.964 0.004 . 306 581 68 VAL CB C 31.955 0.000 . 307 581 68 VAL N N 116.745 0.024 . 308 582 69 PHE H H 8.308 0.030 . 309 582 69 PHE C C 176.531 0.000 . 310 582 69 PHE CA C 61.214 0.023 . 311 582 69 PHE CB C 39.412 0.000 . 312 582 69 PHE N N 120.184 0.538 . 313 583 70 PHE H H 8.623 0.001 . 314 583 70 PHE C C 175.616 0.000 . 315 583 70 PHE CA C 62.315 0.031 . 316 583 70 PHE CB C 39.432 0.000 . 317 583 70 PHE N N 120.046 0.021 . 318 584 71 LYS H H 7.766 0.003 . 319 584 71 LYS C C 177.711 0.000 . 320 584 71 LYS CA C 59.774 0.003 . 321 584 71 LYS CB C 32.683 0.000 . 322 584 71 LYS N N 117.557 0.028 . 323 585 72 ARG H H 7.583 0.002 . 324 585 72 ARG C C 179.432 0.000 . 325 585 72 ARG CA C 58.500 0.001 . 326 585 72 ARG CB C 30.203 0.000 . 327 585 72 ARG N N 114.576 0.016 . 328 586 73 ALA H H 8.071 0.002 . 329 586 73 ALA C C 179.921 0.000 . 330 586 73 ALA CA C 54.149 0.000 . 331 586 73 ALA CB C 19.607 0.000 . 332 586 73 ALA N N 122.021 0.032 . 333 587 74 ALA H H 8.510 0.002 . 334 587 74 ALA C C 180.303 0.000 . 335 587 74 ALA CA C 54.233 0.041 . 336 587 74 ALA CB C 18.054 0.000 . 337 587 74 ALA N N 120.187 0.014 . 338 588 75 GLU H H 7.838 0.003 . 339 588 75 GLU C C 178.168 0.000 . 340 588 75 GLU CA C 58.118 0.014 . 341 588 75 GLU CB C 29.577 0.000 . 342 588 75 GLU N N 116.687 0.024 . 343 589 76 GLY H H 7.477 0.002 . 344 589 76 GLY C C 173.907 0.000 . 345 589 76 GLY CA C 45.450 0.034 . 346 589 76 GLY N N 105.175 0.017 . 347 590 77 LYS H H 7.787 0.003 . 348 590 77 LYS C C 176.370 0.000 . 349 590 77 LYS CA C 56.836 0.018 . 350 590 77 LYS CB C 30.791 0.000 . 351 590 77 LYS N N 117.304 0.016 . 352 591 78 GLN H H 7.977 0.002 . 353 591 78 GLN C C 174.984 0.000 . 354 591 78 GLN CA C 55.762 0.084 . 355 591 78 GLN CB C 29.287 0.000 . 356 591 78 GLN N N 117.750 0.025 . 357 592 79 LYS H H 8.147 0.000 . 358 592 79 LYS C C 175.515 0.000 . 359 592 79 LYS CA C 54.885 0.031 . 360 592 79 LYS CB C 33.052 0.000 . 361 592 79 LYS N N 122.300 0.020 . 362 593 80 TYR H H 8.374 0.003 . 363 593 80 TYR C C 175.223 0.000 . 364 593 80 TYR CA C 56.508 0.006 . 365 593 80 TYR CB C 40.350 0.000 . 366 593 80 TYR N N 122.559 0.017 . 367 594 81 LEU H H 8.788 0.002 . 368 594 81 LEU C C 176.333 0.000 . 369 594 81 LEU CA C 53.717 0.004 . 370 594 81 LEU CB C 44.524 0.000 . 371 594 81 LEU N N 123.630 0.016 . 372 595 82 CYS H H 8.940 0.002 . 373 595 82 CYS C C 176.088 0.000 . 374 595 82 CYS CA C 60.148 0.002 . 375 595 82 CYS CB C 30.372 0.000 . 376 595 82 CYS N N 129.053 0.042 . 377 596 83 ALA H H 9.437 0.002 . 378 596 83 ALA C C 177.560 0.000 . 379 596 83 ALA CA C 53.107 0.016 . 380 596 83 ALA CB C 19.153 0.000 . 381 596 83 ALA N N 133.008 0.043 . 382 597 84 SER H H 9.642 0.003 . 383 597 84 SER C C 174.215 0.000 . 384 597 84 SER CA C 56.221 0.006 . 385 597 84 SER CB C 62.571 0.000 . 386 597 84 SER N N 121.588 0.030 . 387 598 85 ARG H H 8.441 0.004 . 388 598 85 ARG C C 175.109 0.000 . 389 598 85 ARG CA C 54.959 0.000 . 390 598 85 ARG CB C 29.591 0.000 . 391 598 85 ARG N N 124.040 0.005 . 392 599 86 ASN H H 9.358 0.001 . 393 599 86 ASN C C 174.497 0.000 . 394 599 86 ASN CA C 54.996 0.015 . 395 599 86 ASN CB C 36.931 0.000 . 396 599 86 ASN N N 118.615 0.031 . 397 600 87 ASP H H 8.539 0.003 . 398 600 87 ASP C C 175.877 0.000 . 399 600 87 ASP CA C 53.018 0.022 . 400 600 87 ASP CB C 40.983 0.000 . 401 600 87 ASP N N 117.848 0.025 . 402 601 88 CYS H H 8.690 0.001 . 403 601 88 CYS C C 176.149 0.000 . 404 601 88 CYS N N 123.993 0.022 . 405 602 89 THR H H 8.511 0.005 . 406 602 89 THR C C 173.146 0.000 . 407 602 89 THR CA C 63.254 0.000 . 408 602 89 THR CB C 69.198 0.000 . 409 602 89 THR N N 119.086 0.040 . 410 603 90 ILE H H 8.723 0.004 . 411 603 90 ILE N N 128.037 0.009 . 412 604 91 ASP C C 177.321 0.000 . 413 604 91 ASP CA C 52.250 0.032 . 414 604 91 ASP CB C 42.177 0.000 . 415 605 92 LYS H H 8.338 0.002 . 416 605 92 LYS C C 176.143 0.000 . 417 605 92 LYS CA C 59.509 0.037 . 418 605 92 LYS CB C 32.326 0.000 . 419 605 92 LYS N N 117.986 0.037 . 420 606 93 PHE H H 7.745 0.003 . 421 606 93 PHE C C 177.947 0.000 . 422 606 93 PHE CA C 58.777 0.036 . 423 606 93 PHE CB C 39.474 0.000 . 424 606 93 PHE N N 116.416 0.032 . 425 607 94 ARG H H 8.351 0.003 . 426 607 94 ARG C C 177.788 0.000 . 427 607 94 ARG CA C 56.429 0.045 . 428 607 94 ARG CB C 31.329 0.000 . 429 607 94 ARG N N 117.993 0.038 . 430 608 95 ARG H H 7.978 0.003 . 431 608 95 ARG C C 175.777 0.000 . 432 608 95 ARG CA C 58.980 0.026 . 433 608 95 ARG CB C 29.047 0.000 . 434 608 95 ARG N N 118.969 0.049 . 435 609 96 LYS H H 8.073 0.002 . 436 609 96 LYS C C 176.953 0.000 . 437 609 96 LYS CA C 57.277 0.006 . 438 609 96 LYS CB C 32.196 0.000 . 439 609 96 LYS N N 117.116 0.098 . 440 610 97 ASN H H 7.990 0.002 . 441 610 97 ASN CA C 55.063 0.000 . 442 610 97 ASN N N 116.980 0.016 . 443 612 99 PRO C C 177.536 0.000 . 444 612 99 PRO CA C 64.392 0.000 . 445 612 99 PRO CB C 31.269 0.000 . 446 613 100 SER H H 7.896 0.003 . 447 613 100 SER C C 178.553 0.000 . 448 613 100 SER CA C 62.273 0.000 . 449 613 100 SER CB C 64.038 0.000 . 450 613 100 SER N N 110.888 0.020 . 451 614 101 CYS H H 9.550 0.002 . 452 614 101 CYS C C 173.783 0.000 . 453 614 101 CYS CA C 65.079 0.041 . 454 614 101 CYS CB C 30.125 0.000 . 455 614 101 CYS N N 123.158 0.030 . 456 615 102 ARG H H 8.300 0.001 . 457 615 102 ARG C C 177.646 0.000 . 458 615 102 ARG CA C 60.184 0.016 . 459 615 102 ARG CB C 30.980 0.000 . 460 615 102 ARG N N 120.942 0.001 . 461 616 103 LEU H H 8.820 0.002 . 462 616 103 LEU C C 178.039 0.000 . 463 616 103 LEU CB C 41.924 0.000 . 464 616 103 LEU CA C 58.655 0.030 . 465 616 103 LEU N N 120.358 0.024 . 466 617 104 ARG H H 8.342 0.016 . 467 617 104 ARG C C 179.289 0.000 . 468 617 104 ARG CA C 60.220 0.000 . 469 617 104 ARG CB C 29.611 0.000 . 470 617 104 ARG N N 119.498 0.227 . 471 618 105 LYS H H 8.048 0.001 . 472 618 105 LYS C C 179.448 0.000 . 473 618 105 LYS CA C 59.889 0.000 . 474 618 105 LYS CB C 32.797 0.000 . 475 618 105 LYS N N 118.759 0.038 . 476 619 106 CYS H H 8.116 0.003 . 477 619 106 CYS C C 177.305 0.000 . 478 619 106 CYS CA C 63.859 0.025 . 479 619 106 CYS CB C 28.019 0.000 . 480 619 106 CYS N N 119.202 0.133 . 481 620 107 TYR H H 8.192 0.002 . 482 620 107 TYR C C 181.936 0.000 . 483 620 107 TYR CA C 61.304 0.029 . 484 620 107 TYR CB C 37.316 0.000 . 485 620 107 TYR N N 118.842 0.017 . 486 621 108 GLU H H 9.040 0.003 . 487 621 108 GLU C C 177.961 0.000 . 488 621 108 GLU CA C 59.395 0.015 . 489 621 108 GLU CB C 29.416 0.000 . 490 621 108 GLU N N 123.309 0.037 . 491 622 109 ALA H H 7.774 0.001 . 492 622 109 ALA C C 176.539 0.000 . 493 622 109 ALA CA C 52.364 0.031 . 494 622 109 ALA CB C 18.690 0.000 . 495 622 109 ALA N N 119.987 0.049 . 496 623 110 GLY H H 7.805 0.003 . 497 623 110 GLY C C 174.867 0.000 . 498 623 110 GLY CA C 44.797 0.005 . 499 623 110 GLY N N 104.378 0.025 . 500 624 111 MET H H 7.535 0.002 . 501 624 111 MET C C 176.054 0.000 . 502 624 111 MET CA C 56.918 0.000 . 503 624 111 MET CB C 32.906 0.000 . 504 624 111 MET N N 118.354 0.025 . 505 625 112 THR H H 8.428 0.003 . 506 625 112 THR C C 173.090 0.000 . 507 625 112 THR CA C 60.064 0.027 . 508 625 112 THR CB C 70.849 0.000 . 509 625 112 THR N N 113.515 0.016 . 510 626 113 LEU H H 8.933 0.002 . 511 626 113 LEU C C 177.074 0.000 . 512 626 113 LEU CA C 55.700 0.000 . 513 626 113 LEU CB C 42.241 0.000 . 514 626 113 LEU N N 125.966 0.018 . 515 627 114 GLY H H 8.152 0.001 . 516 627 114 GLY CA C 46.124 0.000 . 517 627 114 GLY N N 115.403 0.017 . stop_ save_