data_7134 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; DNA recognition by the Brinker nuclear repressor - an extreme case of the coupling between binding and folding ; _BMRB_accession_number 7134 _BMRB_flat_file_name bmr7134.str _Entry_type original _Submission_date 2006-05-23 _Accession_date 2006-05-31 _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 Cordier F. . . 2 Hartmann B. . . 3 Rogowski M. . . 4 Affolter M. . . 5 Grzesiek S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 112 "13C chemical shifts" 112 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-19 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 7097 'protein brkDBD in complex form with DNA' stop_ _Original_release_date 2006-10-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'DNA recognition by the Brinker repressor - an extreme case of coupling between binding and folding' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16876822 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cordier F. . . 2 Hartmann B. . . 3 Rogowski M. . . 4 Affolter M. . . 5 Grzesiek S. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 361 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 659 _Page_last 672 _Year 2006 _Details . loop_ _Keyword 'HELIX-TURN-HELIX MOTIF' 'PROTEIN-DNA COMPLEX' stop_ save_ ################################## # Molecular system description # ################################## save_system_Complex _Saveframe_category molecular_system _Mol_system_name 'brinker CG9653-PA' _Abbreviation_common 'brinker CG9653-PA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'brinker CG9653-PA' $brkDBD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_brkDBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'brinker CG9653-PA' _Abbreviation_common 'brinker CG9653-PA' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; GSRRIFTPHFKLQVLESYRN DNDCKGNQRATARKYNIHRR QIQKWLQCESNLRSSVANN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 43 GLY 2 44 SER 3 45 ARG 4 46 ARG 5 47 ILE 6 48 PHE 7 49 THR 8 50 PRO 9 51 HIS 10 52 PHE 11 53 LYS 12 54 LEU 13 55 GLN 14 56 VAL 15 57 LEU 16 58 GLU 17 59 SER 18 60 TYR 19 61 ARG 20 62 ASN 21 63 ASP 22 64 ASN 23 65 ASP 24 66 CYS 25 67 LYS 26 68 GLY 27 69 ASN 28 70 GLN 29 71 ARG 30 72 ALA 31 73 THR 32 74 ALA 33 75 ARG 34 76 LYS 35 77 TYR 36 78 ASN 37 79 ILE 38 80 HIS 39 81 ARG 40 82 ARG 41 83 GLN 42 84 ILE 43 85 GLN 44 86 LYS 45 87 TRP 46 88 LEU 47 89 GLN 48 90 CYS 49 91 GLU 50 92 SER 51 93 ASN 52 94 LEU 53 95 ARG 54 96 SER 55 97 SER 56 98 VAL 57 99 ALA 58 100 ASN 59 101 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BMRB 7097 "brinker CG9653-PA" 100.00 59 100.00 100.00 5.49e-35 PDB 2GLO "Solution Structure Of The Brinker Dna Binding Domain In Complex With The Omb Enhancer" 100.00 59 100.00 100.00 5.49e-35 DBJ BAA76710 "Brk [Drosophila melanogaster]" 100.00 704 100.00 100.00 1.05e-33 GB AAD22080 "putative transcription factor [Drosophila melanogaster]" 100.00 704 100.00 100.00 1.05e-33 GB AAF46251 "brinker [Drosophila melanogaster]" 100.00 704 100.00 100.00 1.05e-33 GB ACD81876 "RE59351p [Drosophila melanogaster]" 100.00 704 100.00 100.00 1.05e-33 GB ACK77656 "RE18244p [Drosophila melanogaster]" 100.00 704 100.00 100.00 1.05e-33 GB EDV34122 "GF21139 [Drosophila ananassae]" 100.00 641 98.31 98.31 2.05e-33 REF NP_511069 "brinker [Drosophila melanogaster]" 100.00 704 100.00 100.00 1.05e-33 REF XP_001963673 "GF21139 [Drosophila ananassae]" 100.00 641 98.31 98.31 2.05e-33 REF XP_001978531 "GG19638 [Drosophila erecta]" 100.00 709 100.00 100.00 1.14e-33 REF XP_002022676 "GL14695 [Drosophila persimilis]" 100.00 753 98.31 98.31 1.91e-28 REF XP_002043219 "GM17513 [Drosophila sechellia]" 100.00 692 100.00 100.00 1.16e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $brkDBD 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $brkDBD 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) plasmid pET-22b(+) 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 $brkDBD 1 mM '[U-13C; U-15N]' NaCl 10 mM . 'potassium phosphate' 20 mM . DTT 2 mM . NaN3 0.02 % . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Task collection stop_ _Details Bruker save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Task processing stop_ _Details Delaglio save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.3.2 loop_ _Task 'data analysis' stop_ _Details Garrett save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_dq-HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D dq-HNHA' _Sample_label $sample_1 save_ save_3D_dq-HAHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D dq-HAHB' _Sample_label $sample_1 save_ save_2D_HNCG_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCG' _Sample_label $sample_1 save_ save_2D_HN(CO)CG_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HN(CO)CG' _Sample_label $sample_1 save_ save_2D_13C-selected/12C,14N-selected_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-selected/12C,14N-selected NOESY' _Sample_label $sample_1 save_ save_DSSE_8 _Saveframe_category NMR_applied_experiment _Experiment_name DSSE _Sample_label $sample_1 save_ save_J-modulated-13C-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name J-modulated-13C-HSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 7 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 external indirect . . . 0.101329118 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'brinker CG9653-PA' _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 . 2 SER C C 174.2491 0.03 . 2 . 2 SER CA C 58.1213 0.03 . 3 . 2 SER HA H 4.4300 0.005 . 4 . 3 ARG H H 8.5566 0.005 . 5 . 3 ARG N N 123.1926 0.03 . 6 . 3 ARG C C 175.6874 0.03 . 7 . 3 ARG CA C 55.9392 0.03 . 8 . 3 ARG HA H 4.2527 0.005 . 9 . 4 ARG H H 8.4114 0.005 . 10 . 4 ARG N N 123.6680 0.03 . 11 . 4 ARG C C 174.7706 0.03 . 12 . 4 ARG CA C 55.8972 0.03 . 13 . 4 ARG HA H 4.0672 0.005 . 14 . 5 ILE H H 8.0844 0.005 . 15 . 5 ILE N N 123.2010 0.03 . 16 . 5 ILE C C 175.4758 0.03 . 17 . 5 ILE CA C 59.6273 0.03 . 18 . 5 ILE HA H 3.9847 0.005 . 19 . 6 PHE H H 8.7729 0.005 . 20 . 6 PHE N N 126.2860 0.03 . 21 . 6 PHE C C 175.2090 0.03 . 22 . 6 PHE CA C 55.7458 0.03 . 23 . 6 PHE HA H 4.7210 0.005 . 24 . 7 THR H H 8.2582 0.005 . 25 . 7 THR N N 115.1700 0.03 . 26 . 8 PRO C C 177.8535 0.03 . 27 . 8 PRO CA C 65.5172 0.03 . 28 . 8 PRO HA H 3.9199 0.005 . 29 . 9 HIS H H 7.8287 0.005 . 30 . 9 HIS N N 113.4228 0.03 . 31 . 9 HIS C C 177.4536 0.03 . 32 . 9 HIS CA C 59.7208 0.03 . 33 . 9 HIS HA H 4.0361 0.005 . 34 . 10 PHE H H 7.9155 0.005 . 35 . 10 PHE N N 121.9121 0.03 . 36 . 10 PHE C C 176.3316 0.03 . 37 . 10 PHE CA C 60.9575 0.03 . 38 . 10 PHE HA H 4.1629 0.005 . 39 . 11 LYS H H 7.7003 0.005 . 40 . 11 LYS N N 116.8976 0.03 . 41 . 11 LYS C C 178.0491 0.03 . 42 . 11 LYS CA C 59.4336 0.03 . 43 . 11 LYS HA H 2.9041 0.005 . 44 . 12 LEU H H 7.6956 0.005 . 45 . 12 LEU N N 114.9107 0.03 . 46 . 12 LEU C C 178.9158 0.03 . 47 . 12 LEU CA C 57.3997 0.03 . 48 . 12 LEU HA H 3.7921 0.005 . 49 . 13 GLN H H 7.6772 0.005 . 50 . 13 GLN N N 121.0288 0.03 . 51 . 13 GLN C C 178.7014 0.03 . 52 . 13 GLN CA C 58.7711 0.03 . 53 . 13 GLN HA H 3.8175 0.005 . 54 . 14 VAL H H 7.5279 0.005 . 55 . 14 VAL N N 120.4506 0.03 . 56 . 14 VAL C C 177.9411 0.03 . 57 . 14 VAL CA C 66.0347 0.03 . 58 . 14 VAL HA H 2.7042 0.005 . 59 . 15 LEU H H 7.8750 0.005 . 60 . 15 LEU N N 117.7181 0.03 . 61 . 15 LEU C C 179.0591 0.03 . 62 . 15 LEU CA C 57.7476 0.03 . 63 . 15 LEU HA H 3.9174 0.005 . 64 . 16 GLU H H 8.4692 0.005 . 65 . 16 GLU N N 119.4061 0.03 . 66 . 16 GLU C C 179.7516 0.03 . 67 . 16 GLU CA C 59.1539 0.03 . 68 . 16 GLU HA H 4.0558 0.005 . 69 . 17 SER H H 8.1980 0.005 . 70 . 17 SER N N 118.2689 0.03 . 71 . 17 SER C C 175.2628 0.03 . 72 . 17 SER CA C 62.9220 0.03 . 73 . 17 SER HA H 4.1898 0.005 . 74 . 18 TYR H H 8.2726 0.005 . 75 . 18 TYR N N 119.8362 0.03 . 76 . 18 TYR C C 176.0724 0.03 . 77 . 18 TYR CA C 59.8493 0.03 . 78 . 18 TYR HA H 4.2310 0.005 . 79 . 19 ARG H H 7.6085 0.005 . 80 . 19 ARG N N 115.4448 0.03 . 81 . 19 ARG C C 177.6567 0.03 . 82 . 19 ARG CA C 58.0322 0.03 . 83 . 19 ARG HA H 4.0511 0.005 . 84 . 20 ASN H H 8.1647 0.005 . 85 . 20 ASN N N 113.0622 0.03 . 86 . 20 ASN C C 175.6503 0.03 . 87 . 20 ASN CA C 54.3213 0.03 . 88 . 20 ASN HA H 4.9287 0.005 . 89 . 21 ASP H H 8.8977 0.005 . 90 . 21 ASP N N 123.5042 0.03 . 91 . 21 ASP C C 177.2238 0.03 . 92 . 21 ASP CA C 55.1959 0.03 . 93 . 21 ASP HA H 4.6019 0.005 . 94 . 22 ASN H H 9.1731 0.005 . 95 . 22 ASN N N 122.2328 0.03 . 96 . 22 ASN C C 175.9548 0.03 . 97 . 22 ASN CA C 56.4425 0.03 . 98 . 22 ASN HA H 4.1985 0.005 . 99 . 23 ASP H H 8.7697 0.005 . 100 . 23 ASP N N 113.7013 0.03 . 101 . 23 ASP C C 176.8822 0.03 . 102 . 23 ASP CA C 54.6919 0.03 . 103 . 23 ASP HA H 4.4408 0.005 . 104 . 24 CYS H H 7.5052 0.005 . 105 . 24 CYS N N 113.2302 0.03 . 106 . 24 CYS C C 173.1255 0.03 . 107 . 24 CYS CA C 57.7347 0.03 . 108 . 24 CYS HA H 4.6798 0.005 . 109 . 25 LYS H H 8.0944 0.005 . 110 . 25 LYS N N 121.7105 0.03 . 111 . 25 LYS C C 178.2663 0.03 . 112 . 25 LYS CA C 56.8246 0.03 . 113 . 25 LYS HA H 4.0709 0.005 . 114 . 26 GLY H H 8.4953 0.005 . 115 . 26 GLY N N 109.7018 0.03 . 116 . 26 GLY C C 172.6394 0.03 . 117 . 26 GLY CA C 45.5718 0.03 . 118 . 26 GLY HA2 H 3.0435 0.005 . 119 . 26 GLY HA3 H 3.8089 0.005 . 120 . 27 ASN H H 8.2014 0.005 . 121 . 27 ASN N N 118.4706 0.03 . 122 . 27 ASN CA C 51.3053 0.03 . 123 . 28 GLN C C 177.3922 0.03 . 124 . 28 GLN CA C 60.7434 0.03 . 125 . 28 GLN HA H 3.7619 0.005 . 126 . 29 ARG H H 8.6356 0.005 . 127 . 29 ARG N N 118.9818 0.03 . 128 . 29 ARG C C 178.6587 0.03 . 129 . 29 ARG CA C 59.7300 0.03 . 130 . 29 ARG HA H 3.8306 0.005 . 131 . 30 ALA H H 8.3130 0.005 . 132 . 30 ALA N N 121.4447 0.03 . 133 . 30 ALA C C 180.9465 0.03 . 134 . 30 ALA CA C 54.4041 0.03 . 135 . 30 ALA HA H 4.0577 0.005 . 136 . 31 THR H H 8.4043 0.005 . 137 . 31 THR N N 116.9972 0.03 . 138 . 31 THR C C 175.1942 0.03 . 139 . 31 THR CA C 67.4473 0.03 . 140 . 31 THR HA H 4.0362 0.005 . 141 . 32 ALA H H 8.2660 0.005 . 142 . 32 ALA N N 122.8861 0.03 . 143 . 32 ALA C C 179.5136 0.03 . 144 . 32 ALA CA C 54.9912 0.03 . 145 . 32 ALA HA H 3.7745 0.005 . 146 . 33 ARG H H 8.0035 0.005 . 147 . 33 ARG N N 116.4582 0.03 . 148 . 33 ARG C C 179.3355 0.03 . 149 . 33 ARG CA C 58.6043 0.03 . 150 . 33 ARG HA H 4.1642 0.005 . 151 . 34 LYS H H 7.6669 0.005 . 152 . 34 LYS N N 119.8449 0.03 . 153 . 34 LYS C C 177.1502 0.03 . 154 . 34 LYS CA C 59.2423 0.03 . 155 . 34 LYS HA H 3.8649 0.005 . 156 . 35 TYR H H 7.1828 0.005 . 157 . 35 TYR N N 112.9382 0.03 . 158 . 35 TYR C C 173.7626 0.03 . 159 . 35 TYR CA C 58.9893 0.03 . 160 . 35 TYR HA H 4.5038 0.005 . 161 . 36 ASN H H 8.0378 0.005 . 162 . 36 ASN N N 118.6425 0.03 . 163 . 36 ASN C C 174.2581 0.03 . 164 . 36 ASN CA C 54.2988 0.03 . 165 . 36 ASN HA H 4.4541 0.005 . 166 . 37 ILE H H 8.1148 0.005 . 167 . 37 ILE N N 110.9889 0.03 . 168 . 37 ILE C C 173.7428 0.03 . 169 . 37 ILE CA C 59.3583 0.03 . 170 . 37 ILE HA H 4.8083 0.005 . 171 . 38 HIS H H 8.5530 0.005 . 172 . 38 HIS N N 118.3754 0.03 . 173 . 38 HIS C C 177.4132 0.03 . 174 . 38 HIS CA C 55.9969 0.03 . 175 . 38 HIS HA H 4.6811 0.005 . 176 . 39 ARG H H 9.4500 0.005 . 177 . 39 ARG N N 126.9386 0.03 . 178 . 39 ARG C C 177.7847 0.03 . 179 . 39 ARG CA C 59.7936 0.03 . 180 . 39 ARG HA H 3.5874 0.005 . 181 . 40 ARG H H 10.4294 0.005 . 182 . 40 ARG N N 119.9954 0.03 . 183 . 40 ARG C C 178.7014 0.03 . 184 . 40 ARG CA C 58.4347 0.03 . 185 . 40 ARG HA H 3.9824 0.005 . 186 . 41 GLN H H 7.3859 0.005 . 187 . 41 GLN N N 117.7499 0.03 . 188 . 41 GLN C C 175.8012 0.03 . 189 . 41 GLN CA C 58.1334 0.03 . 190 . 41 GLN HA H 3.3727 0.005 . 191 . 42 ILE H H 6.3844 0.005 . 192 . 42 ILE N N 115.2323 0.03 . 193 . 42 ILE C C 176.4184 0.03 . 194 . 42 ILE CA C 64.9656 0.03 . 195 . 42 ILE HA H 3.0047 0.005 . 196 . 43 GLN H H 7.4446 0.005 . 197 . 43 GLN N N 116.1535 0.03 . 198 . 43 GLN C C 178.2739 0.03 . 199 . 43 GLN CA C 58.8952 0.03 . 200 . 43 GLN HA H 3.6798 0.005 . 201 . 44 LYS H H 7.2751 0.005 . 202 . 44 LYS N N 118.4140 0.03 . 203 . 44 LYS C C 179.1378 0.03 . 204 . 44 LYS CA C 58.7812 0.03 . 205 . 44 LYS HA H 4.0003 0.005 . 206 . 45 TRP H H 8.2222 0.005 . 207 . 45 TRP N N 121.4103 0.03 . 208 . 45 TRP C C 178.5982 0.03 . 209 . 45 TRP CA C 57.4753 0.03 . 210 . 45 TRP HA H 4.6901 0.005 . 211 . 46 LEU H H 8.4784 0.005 . 212 . 46 LEU N N 119.0292 0.03 . 213 . 46 LEU C C 180.0937 0.03 . 214 . 46 LEU CA C 57.5358 0.03 . 215 . 46 LEU HA H 4.0229 0.005 . 216 . 47 GLN H H 7.6228 0.005 . 217 . 47 GLN N N 117.4578 0.03 . 218 . 47 GLN C C 177.3787 0.03 . 219 . 47 GLN CA C 57.8300 0.03 . 220 . 47 GLN HA H 4.1612 0.005 . 221 . 48 CYS H H 7.8451 0.005 . 222 . 48 CYS N N 115.1909 0.03 . 223 . 48 CYS C C 175.1034 0.03 . 224 . 48 CYS CA C 58.4530 0.03 . 225 . 48 CYS HA H 4.7799 0.005 . 226 . 49 GLU H H 7.5392 0.005 . 227 . 49 GLU N N 122.7978 0.03 . 228 . 49 GLU C C 177.2296 0.03 . 229 . 49 GLU CA C 59.8619 0.03 . 230 . 49 GLU HA H 3.8507 0.005 . 231 . 50 SER H H 8.6226 0.005 . 232 . 50 SER N N 113.6210 0.03 . 233 . 50 SER C C 176.2285 0.03 . 234 . 50 SER CA C 60.9799 0.03 . 235 . 50 SER HA H 4.1569 0.005 . 236 . 51 ASN H H 8.0049 0.005 . 237 . 51 ASN N N 120.2745 0.03 . 238 . 51 ASN C C 177.0079 0.03 . 239 . 51 ASN CA C 54.9655 0.03 . 240 . 51 ASN HA H 4.5351 0.005 . 241 . 52 LEU H H 8.1260 0.005 . 242 . 52 LEU N N 120.9596 0.03 . 243 . 52 LEU C C 178.5350 0.03 . 244 . 52 LEU CA C 56.8356 0.03 . 245 . 52 LEU HA H 4.0589 0.005 . 246 . 53 ARG H H 8.3368 0.005 . 247 . 53 ARG N N 118.2686 0.03 . 248 . 53 ARG C C 177.7586 0.03 . 249 . 53 ARG CA C 57.9668 0.03 . 250 . 53 ARG HA H 4.0500 0.005 . 251 . 54 SER H H 8.0432 0.005 . 252 . 54 SER N N 114.7113 0.03 . 253 . 54 SER C C 175.2533 0.03 . 254 . 54 SER CA C 59.6242 0.03 . 255 . 54 SER HA H 4.3424 0.005 . 256 . 55 SER H H 8.0748 0.005 . 257 . 55 SER N N 116.7774 0.03 . 258 . 55 SER C C 174.8146 0.03 . 259 . 55 SER CA C 59.4912 0.03 . 260 . 55 SER HA H 4.3889 0.005 . 261 . 56 VAL H H 7.6932 0.005 . 262 . 56 VAL N N 118.3996 0.03 . 263 . 56 VAL C C 175.7895 0.03 . 264 . 56 VAL CA C 62.1475 0.03 . 265 . 56 VAL HA H 4.1098 0.005 . 266 . 57 ALA H H 7.9829 0.005 . 267 . 57 ALA N N 125.4175 0.03 . 268 . 57 ALA C C 177.1771 0.03 . 269 . 57 ALA CA C 52.5298 0.03 . 270 . 57 ALA HA H 4.2518 0.005 . 271 . 58 ASN H H 8.3053 0.005 . 272 . 58 ASN N N 117.3418 0.03 . 273 . 58 ASN C C 173.8802 0.03 . 274 . 58 ASN CA C 53.0257 0.03 . 275 . 58 ASN HA H 4.6816 0.005 . 276 . 59 ASN H H 7.9526 0.005 . 277 . 59 ASN N N 123.6636 0.03 . 278 . 59 ASN CA C 54.6246 0.03 . 279 . 59 ASN HA H 4.4135 0.005 . stop_ save_