data_15237 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N chemical shift backbone assignment of the D31K mutant of the protein CyaY ; _BMRB_accession_number 15237 _BMRB_flat_file_name bmr15237.str _Entry_type original _Submission_date 2007-05-04 _Accession_date 2007-05-04 _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 Pastore Chiara . . 2 Pastore Annalisa . . 3 Correia Ana R. . 4 Gomes Claudio M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-11 update BMRB 'completed entry citation' 2007-05-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15233 hfraG130V 15234 'D122Y mutant' 15235 hfraW155R 15236 CyaYG26KD27SD31K 15244 CyaYE19KD22K stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Bacterial frataxin CyaY is the gatekeeper of iron-sulfur cluster formation catalyzed by IscS.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19305405 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Adinolfi Salvatore . . 2 Iannuzzi Clara . . 3 Prischi Filippo . . 4 Pastore Chiara . . 5 Iametti Stefania . . 6 Martin Stephen R. . 7 Bonomi Franco . . 8 Pastore Annalisa . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_volume 16 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 390 _Page_last 396 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CyaYD31K _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CyaYD31K $CyaYD31K 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_CyaYD31K _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CyaYD31K _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; GAMNDSEFHRLADQLWLTIE ERLDDWDGDSDIKCEINGGV LTITFENGSKIIINRQEPLH QVWLATKQGGYHFDLKGDEW ICDRSGETFWDLLEQAATQQ AGETVSFR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 ASN 5 ASP 6 SER 7 GLU 8 PHE 9 HIS 10 ARG 11 LEU 12 ALA 13 ASP 14 GLN 15 LEU 16 TRP 17 LEU 18 THR 19 ILE 20 GLU 21 GLU 22 ARG 23 LEU 24 ASP 25 ASP 26 TRP 27 ASP 28 GLY 29 ASP 30 SER 31 ASP 32 ILE 33 LYS 34 CYS 35 GLU 36 ILE 37 ASN 38 GLY 39 GLY 40 VAL 41 LEU 42 THR 43 ILE 44 THR 45 PHE 46 GLU 47 ASN 48 GLY 49 SER 50 LYS 51 ILE 52 ILE 53 ILE 54 ASN 55 ARG 56 GLN 57 GLU 58 PRO 59 LEU 60 HIS 61 GLN 62 VAL 63 TRP 64 LEU 65 ALA 66 THR 67 LYS 68 GLN 69 GLY 70 GLY 71 TYR 72 HIS 73 PHE 74 ASP 75 LEU 76 LYS 77 GLY 78 ASP 79 GLU 80 TRP 81 ILE 82 CYS 83 ASP 84 ARG 85 SER 86 GLY 87 GLU 88 THR 89 PHE 90 TRP 91 ASP 92 LEU 93 LEU 94 GLU 95 GLN 96 ALA 97 ALA 98 THR 99 GLN 100 GLN 101 ALA 102 GLY 103 GLU 104 THR 105 VAL 106 SER 107 PHE 108 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 15236 CyaYG26KD27SD31K 100.00 108 97.22 97.22 9.19e-70 BMRB 15244 CyaYE19K,D22K 100.00 108 97.22 98.15 8.51e-70 PDB 1EW4 "Crystal Structure Of Escherichia Coli Cyay Protein Reveals A Novel Fold For The Frataxin Family" 98.15 106 99.06 99.06 1.15e-69 PDB 1SOY "Solution Structure Of The Bacterial Frataxin Orthologue, Cyay" 100.00 108 99.07 99.07 4.67e-71 PDB 2EFF "Crystal Structure Analysis Of The Complex Between Cyay And Co(Ii)" 98.15 106 99.06 99.06 1.15e-69 PDB 2P1X "Crystal Structure Analysis Of The Complex Between Cyay And Eu(Iii)" 98.15 106 99.06 99.06 1.15e-69 DBJ BAB38160 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 98.15 106 98.11 98.11 3.60e-68 DBJ BAE77494 "frataxin, iron-binding and oxidizing protein [Escherichia coli str. K12 substr. W3110]" 98.15 106 99.06 99.06 1.15e-69 DBJ BAG79612 "conserved hypothetical protein [Escherichia coli SE11]" 98.15 106 99.06 99.06 1.15e-69 DBJ BAI27941 "frataxin, iron-binding and oxidizing protein CyaY [Escherichia coli O26:H11 str. 11368]" 98.15 106 99.06 99.06 1.15e-69 DBJ BAI33064 "frataxin, iron-binding and oxidizing protein CyaY [Escherichia coli O103:H2 str. 12009]" 98.15 106 99.06 99.06 1.15e-69 EMBL CAA47281 "cyaY [Escherichia coli K-12]" 98.15 106 99.06 99.06 1.15e-69 EMBL CAP78250 "Protein cyaY [Escherichia coli LF82]" 98.15 106 98.11 98.11 8.72e-69 EMBL CAQ34148 "frataxin, iron-binding and oxidizing protein [Escherichia coli BL21(DE3)]" 98.15 106 98.11 99.06 1.64e-69 EMBL CAQ91159 "frataxin, iron-binding and oxidizing protein [Escherichia fergusonii ATCC 35469]" 98.15 106 98.11 98.11 7.49e-69 EMBL CAR00776 "frataxin, iron-binding and oxidizing protein [Escherichia coli IAI1]" 98.15 106 99.06 99.06 1.15e-69 GB AAA67603 "f106 [Escherichia coli str. K-12 substr. MG1655]" 98.15 106 99.06 99.06 1.15e-69 GB AAC76810 "iron-dependent inhibitor of iron-sulfur cluster formation; frataxin; iron-binding and oxidizing protein [Escherichia coli str. " 98.15 106 99.06 99.06 1.15e-69 GB AAG58999 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 98.15 106 98.11 98.11 3.60e-68 GB AAN45316 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 98.15 106 98.11 98.11 3.60e-68 GB AAN83159 "CyaY protein [Escherichia coli CFT073]" 98.15 106 97.17 97.17 9.61e-68 REF NP_312764 "frataxin-like protein [Escherichia coli O157:H7 str. Sakai]" 98.15 106 98.11 98.11 3.60e-68 REF NP_418251 "iron-dependent inhibitor of iron-sulfur cluster formation; frataxin; iron-binding and oxidizing protein [Escherichia coli str. " 98.15 106 99.06 99.06 1.15e-69 REF NP_709609 "frataxin-like protein [Shigella flexneri 2a str. 301]" 98.15 106 98.11 98.11 3.60e-68 REF WP_000999934 "frataxin [Shigella boydii]" 98.15 106 98.11 98.11 2.96e-68 REF WP_000999935 "MULTISPECIES: frataxin-like protein [Escherichia]" 98.15 106 97.17 97.17 6.78e-68 SP A1AHX3 "RecName: Full=Protein CyaY" 98.15 106 98.11 98.11 8.72e-69 SP A7ZU09 "RecName: Full=Protein CyaY" 98.15 106 99.06 99.06 1.15e-69 SP A8A6R1 "RecName: Full=Protein CyaY" 98.15 106 98.11 98.11 1.43e-68 SP B1IW97 "RecName: Full=Protein CyaY" 98.15 106 99.06 99.06 1.15e-69 SP B1LLX7 "RecName: Full=Protein CyaY" 98.15 106 98.11 99.06 1.64e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CyaYD31K 'E. coli' 562 Bacteria . Escherichia coli 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 $CyaYD31K 'recombinant technology' . Escherichia coli . pET 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 $CyaYD31K 0.5 mM '[U-98% 15N]' NaP 20 mM . NaCl 50 mM . DTT 2 mM . 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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _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_ ############################# # 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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '0.5mM sample, Tris-HCl 20mM, NaCl 50 mM, pH 7' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH 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 water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 0.00 internal 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' '3D 1H-15N NOESY' 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 CyaYD31K _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 4 6 SER H H 8.289 0.01 1 2 4 6 SER N N 115.656 0.05 1 3 5 7 GLU H H 8.402 0.01 1 4 5 7 GLU N N 124.183 0.05 1 5 6 8 PHE H H 7.907 0.01 1 6 6 8 PHE N N 119.094 0.05 1 7 7 9 HIS H H 7.890 0.01 1 8 7 9 HIS N N 116.281 0.05 1 9 8 10 ARG H H 8.100 0.01 1 10 8 10 ARG N N 120.289 0.05 1 11 9 11 LEU H H 8.330 0.01 1 12 9 11 LEU N N 120.187 0.05 1 13 10 12 ALA H H 8.688 0.01 1 14 10 12 ALA N N 125.656 0.05 1 15 11 13 ASP H H 8.468 0.01 1 16 11 13 ASP N N 119.094 0.05 1 17 12 14 GLN H H 7.459 0.01 1 18 12 14 GLN N N 118.625 0.05 1 19 13 15 LEU H H 7.573 0.01 1 20 13 15 LEU N N 121.168 0.05 1 21 14 16 TRP H H 8.232 0.01 1 22 14 16 TRP HE1 H 9.258 0.01 1 23 14 16 TRP N N 121.594 0.05 1 24 14 16 TRP NE1 N 126.125 0.05 1 25 15 17 LEU H H 8.238 0.01 1 26 15 17 LEU N N 117.323 0.05 1 27 16 18 THR H H 8.156 0.01 1 28 16 18 THR N N 116.209 0.05 1 29 17 19 ILE H H 7.980 0.01 1 30 17 19 ILE N N 121.594 0.05 1 31 18 20 GLU H H 8.359 0.01 1 32 18 20 GLU N N 119.065 0.05 1 33 19 21 GLU H H 8.704 0.01 1 34 19 21 GLU N N 117.062 0.05 1 35 20 22 ARG H H 7.939 0.01 1 36 20 22 ARG N N 118.312 0.05 1 37 21 23 LEU H H 8.122 0.01 1 38 21 23 LEU N N 115.974 0.05 1 39 22 24 ASP H H 8.322 0.01 1 40 22 24 ASP N N 123.312 0.05 1 41 23 25 ASP H H 7.581 0.01 1 42 23 25 ASP N N 118.846 0.05 1 43 24 26 TRP H H 7.549 0.01 1 44 24 26 TRP HE1 H 10.275 0.01 1 45 24 26 TRP N N 121.357 0.05 1 46 24 26 TRP NE1 N 129.406 0.05 1 47 25 27 ASP H H 7.736 0.01 1 48 25 27 ASP N N 126.594 0.05 1 49 27 29 ASP H H 10.235 0.01 1 50 27 29 ASP N N 122.219 0.05 1 51 28 30 SER H H 9.445 0.01 1 52 28 30 SER N N 118.937 0.05 1 53 29 31 ASP H H 9.014 0.01 1 54 29 31 ASP N N 122.219 0.05 1 55 30 32 ILE H H 7.567 0.01 1 56 30 32 ILE N N 125.073 0.05 1 57 31 33 LYS H H 8.094 0.01 1 58 31 33 LYS N N 125.187 0.05 1 59 32 34 CYS H H 8.843 0.01 1 60 32 34 CYS N N 121.750 0.05 1 61 33 35 GLU H H 8.802 0.01 1 62 33 35 GLU N N 127.375 0.05 1 63 34 36 ILE H H 8.892 0.01 1 64 34 36 ILE N N 125.344 0.05 1 65 35 37 ASN H H 8.656 0.01 1 66 35 37 ASN N N 125.500 0.05 1 67 38 40 VAL H H 7.956 0.01 1 68 38 40 VAL N N 123.781 0.05 1 69 39 41 LEU H H 8.997 0.01 1 70 39 41 LEU N N 134.094 0.05 1 71 40 42 THR H H 9.111 0.01 1 72 40 42 THR N N 122.219 0.05 1 73 41 43 ILE H H 9.706 0.01 1 74 41 43 ILE N N 131.125 0.05 1 75 42 44 THR H H 8.688 0.01 1 76 42 44 THR N N 122.062 0.05 1 77 43 45 PHE H H 8.566 0.01 1 78 43 45 PHE N N 126.281 0.05 1 79 44 46 GLU H H 9.242 0.01 1 80 44 46 GLU N N 125.500 0.05 1 81 45 47 ASN H H 8.395 0.01 1 82 45 47 ASN N N 113.781 0.05 1 83 46 48 GLY H H 8.631 0.01 1 84 46 48 GLY N N 109.875 0.05 1 85 47 49 SER H H 8.256 0.01 1 86 47 49 SER N N 117.166 0.05 1 87 48 50 LYS H H 8.469 0.01 1 88 48 50 LYS N N 115.346 0.05 1 89 49 51 ILE H H 9.299 0.01 1 90 49 51 ILE N N 123.625 0.05 1 91 50 52 ILE H H 8.745 0.01 1 92 50 52 ILE N N 127.219 0.05 1 93 51 53 ILE H H 9.714 0.01 1 94 51 53 ILE N N 130.500 0.05 1 95 52 54 ASN H H 9.388 0.01 1 96 52 54 ASN N N 122.531 0.05 1 97 53 55 ARG H H 9.160 0.01 1 98 53 55 ARG N N 120.500 0.05 1 99 54 56 GLN H H 8.778 0.01 1 100 54 56 GLN N N 124.249 0.05 1 101 55 57 GLU H H 9.046 0.01 1 102 55 57 GLU N N 125.344 0.05 1 103 57 59 LEU H H 6.425 0.01 1 104 57 59 LEU N N 110.969 0.05 1 105 58 60 HIS H H 7.837 0.01 1 106 58 60 HIS N N 116.240 0.05 1 107 59 61 GLN H H 7.223 0.01 1 108 59 61 GLN N N 110.969 0.05 1 109 60 62 VAL H H 8.338 0.01 1 110 60 62 VAL N N 119.250 0.05 1 111 61 63 TRP H H 9.689 0.01 1 112 61 63 TRP HE1 H 10.332 0.01 1 113 61 63 TRP N N 129.719 0.05 1 114 61 63 TRP NE1 N 127.687 0.05 1 115 62 64 LEU H H 9.535 0.01 1 116 62 64 LEU N N 123.937 0.05 1 117 63 65 ALA H H 9.730 0.01 1 118 63 65 ALA N N 131.906 0.05 1 119 64 66 THR H H 8.501 0.01 1 120 64 66 THR N N 113.937 0.05 1 121 65 67 LYS H H 8.664 0.01 1 122 65 67 LYS N N 120.344 0.05 1 123 66 68 GLN H H 8.037 0.01 1 124 66 68 GLN N N 114.562 0.05 1 125 67 69 GLY H H 7.410 0.01 1 126 67 69 GLY N N 107.687 0.05 1 127 68 70 GLY H H 7.866 0.01 1 128 68 70 GLY N N 108.000 0.05 1 129 69 71 TYR H H 8.892 0.01 1 130 69 71 TYR N N 119.094 0.05 1 131 70 72 HIS H H 9.836 0.01 1 132 70 72 HIS N N 124.875 0.05 1 133 72 74 ASP H H 8.631 0.01 1 134 72 74 ASP N N 121.469 0.05 1 135 73 75 LEU H H 8.525 0.01 1 136 73 75 LEU N N 123.312 0.05 1 137 74 76 LYS H H 9.144 0.01 1 138 74 76 LYS N N 130.969 0.05 1 139 75 77 GLY H H 9.114 0.01 1 140 75 77 GLY N N 118.019 0.05 1 141 76 78 ASP H H 8.413 0.01 1 142 76 78 ASP N N 124.539 0.05 1 143 77 79 GLU H H 7.589 0.01 1 144 77 79 GLU N N 118.937 0.05 1 145 78 80 TRP H H 8.770 0.01 1 146 78 80 TRP HE1 H 9.649 0.01 1 147 78 80 TRP N N 124.406 0.05 1 148 78 80 TRP NE1 N 127.531 0.05 1 149 79 81 ILE H H 9.445 0.01 1 150 79 81 ILE N N 125.187 0.05 1 151 80 82 CYS H H 9.478 0.01 1 152 80 82 CYS N N 134.562 0.05 1 153 81 83 ASP H H 9.022 0.01 1 154 81 83 ASP N N 131.281 0.05 1 155 84 86 GLY H H 8.037 0.01 1 156 84 86 GLY N N 111.750 0.05 1 157 86 88 THR H H 9.307 0.01 1 158 86 88 THR N N 111.594 0.05 1 159 87 89 PHE H H 8.224 0.01 1 160 87 89 PHE N N 120.500 0.05 1 161 88 90 TRP H H 7.386 0.01 1 162 88 90 TRP HE1 H 10.438 0.01 1 163 88 90 TRP N N 115.031 0.05 1 164 88 90 TRP NE1 N 128.781 0.05 1 165 89 91 ASP H H 7.549 0.01 1 166 89 91 ASP N N 117.219 0.05 1 167 90 92 LEU H H 7.785 0.01 1 168 90 92 LEU N N 120.031 0.05 1 169 91 93 LEU H H 8.688 0.01 1 170 91 93 LEU N N 120.415 0.05 1 171 92 94 GLU H H 8.509 0.01 1 172 92 94 GLU N N 117.219 0.05 1 173 93 95 GLN H H 8.092 0.01 1 174 93 95 GLN N N 120.478 0.05 1 175 94 96 ALA H H 8.183 0.01 1 176 94 96 ALA N N 122.219 0.05 1 177 95 97 ALA H H 8.570 0.01 1 178 95 97 ALA N N 119.719 0.05 1 179 96 98 THR H H 8.224 0.01 1 180 96 98 THR N N 115.500 0.05 1 181 97 99 GLN H H 7.752 0.01 1 182 97 99 GLN N N 121.125 0.05 1 183 98 100 GLN H H 7.996 0.01 1 184 98 100 GLN N N 116.437 0.05 1 185 99 101 ALA H H 8.379 0.01 1 186 99 101 ALA N N 118.937 0.05 1 187 100 102 GLY H H 7.606 0.01 1 188 100 102 GLY N N 103.625 0.05 1 189 101 103 GLU H H 7.736 0.01 1 190 101 103 GLU N N 115.187 0.05 1 191 102 104 THR H H 8.451 0.01 1 192 102 104 THR N N 115.142 0.05 1 193 103 105 VAL H H 8.363 0.01 1 194 103 105 VAL N N 130.187 0.05 1 195 104 106 SER H H 7.842 0.01 1 196 104 106 SER N N 118.312 0.05 1 197 105 107 PHE H H 9.689 0.01 1 198 105 107 PHE N N 123.937 0.05 1 199 106 108 ARG H H 7.551 0.01 1 200 106 108 ARG N N 125.340 0.05 1 stop_ save_