data_15236 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N backbone chemical shift assignemnt of the G26K,D27S,D31A triple mutant of the protein CyaY ; _BMRB_accession_number 15236 _BMRB_flat_file_name bmr15236.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" 104 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-11 update BMRB 'updated related entries' 2007-05-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15233 hfraG130V 15234 'D122Y mutant' 15235 hfraW155R 15237 CyaYD31K 15244 CyaYE19KD22K stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Dynamics, stability and iron-binding activity of frataxin clinical mutants.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18537827 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Correia Ana R. . 2 Pastore Chiara . . 3 Adinolfi Salvatore . . 4 Pastore Annalisa . . 5 Gomes Claudio M. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 275 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3680 _Page_last 3690 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CyaYG26KD27SD31K _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CyaYG26KD27SD31K $CyaYG26KD27SD31K 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_CyaYG26KD27SD31K _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CyaYG26KD27SD31K _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; GAMNDSEFHRLADQLWLTIE ERLDDWDKSSDIACEINGGV 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 LYS 29 SER 30 SER 31 ASP 32 ILE 33 ALA 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 2015-10-21 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 15237 CyaYD31K 100.00 108 97.22 97.22 1.12e-69 PDB 1EW4 "Crystal Structure Of Escherichia Coli Cyay Protein Reveals A Novel Fold For The Frataxin Family" 98.15 106 97.17 97.17 6.78e-68 PDB 1SOY "Solution Structure Of The Bacterial Frataxin Orthologue, Cyay" 100.00 108 97.22 97.22 1.87e-69 PDB 2EFF "Crystal Structure Analysis Of The Complex Between Cyay And Co(Ii)" 98.15 106 97.17 97.17 6.78e-68 PDB 2P1X "Crystal Structure Analysis Of The Complex Between Cyay And Eu(Iii)" 98.15 106 97.17 97.17 6.78e-68 DBJ BAE77494 "frataxin, iron-binding and oxidizing protein [Escherichia coli str. K12 substr. W3110]" 98.15 106 97.17 97.17 6.78e-68 DBJ BAG79612 "conserved hypothetical protein [Escherichia coli SE11]" 98.15 106 97.17 97.17 6.78e-68 DBJ BAI27941 "frataxin, iron-binding and oxidizing protein CyaY [Escherichia coli O26:H11 str. 11368]" 98.15 106 97.17 97.17 6.78e-68 DBJ BAI33064 "frataxin, iron-binding and oxidizing protein CyaY [Escherichia coli O103:H2 str. 12009]" 98.15 106 97.17 97.17 6.78e-68 DBJ BAI38380 "frataxin, iron-binding and oxidizing protein CyaY [Escherichia coli O111:H- str. 11128]" 98.15 106 97.17 97.17 6.78e-68 EMBL CAA47281 "cyaY [Escherichia coli K-12]" 98.15 106 97.17 97.17 6.78e-68 EMBL CAR00776 "frataxin, iron-binding and oxidizing protein [Escherichia coli IAI1]" 98.15 106 97.17 97.17 6.78e-68 EMBL CAR15464 "frataxin, iron-binding and oxidizing protein [Escherichia coli UMN026]" 98.15 106 97.17 97.17 6.78e-68 EMBL CAV00925 "frataxin, iron-binding and oxidizing protein [Escherichia coli 55989]" 98.15 106 97.17 97.17 6.78e-68 EMBL CBJ03590 "putative iron-interacting protein [Escherichia coli ETEC H10407]" 98.15 106 97.17 97.17 6.78e-68 GB AAA67603 "f106 [Escherichia coli str. K-12 substr. MG1655]" 98.15 106 97.17 97.17 6.78e-68 GB AAC76810 "iron-dependent inhibitor of iron-sulfur cluster formation; frataxin; iron-binding and oxidizing protein [Escherichia coli str. " 98.15 106 97.17 97.17 6.78e-68 GB AAZ90503 "conserved hypothetical protein [Shigella sonnei Ss046]" 98.15 106 97.17 97.17 6.78e-68 GB ABB63872 "conserved hypothetical protein [Shigella dysenteriae Sd197]" 98.15 106 97.17 97.17 6.78e-68 GB ABV17629 "iron donor protein CyaY [Escherichia coli O139:H28 str. E24377A]" 98.15 106 97.17 97.17 6.78e-68 REF NP_418251 "iron-dependent inhibitor of iron-sulfur cluster formation; frataxin; iron-binding and oxidizing protein [Escherichia coli str. " 98.15 106 97.17 97.17 6.78e-68 REF WP_000999947 "MULTISPECIES: protein CyaY [Proteobacteria]" 98.15 106 97.17 97.17 6.78e-68 REF WP_032267531 "frataxin-like protein [Escherichia coli]" 98.15 106 97.17 97.17 6.02e-68 REF WP_042109681 "frataxin-like protein, partial [Escherichia coli]" 90.74 98 96.94 96.94 9.16e-62 REF WP_042113898 "frataxin-like protein [Escherichia coli]" 97.22 108 97.14 97.14 5.14e-67 SP A7ZU09 "RecName: Full=Protein CyaY" 98.15 106 97.17 97.17 6.78e-68 SP B1IW97 "RecName: Full=Protein CyaY" 98.15 106 97.17 97.17 6.78e-68 SP B1XAH3 "RecName: Full=Protein CyaY" 98.15 106 97.17 97.17 6.78e-68 SP B6I4E2 "RecName: Full=Protein CyaY" 98.15 106 97.17 97.17 6.78e-68 SP B7L963 "RecName: Full=Protein CyaY" 98.15 106 97.17 97.17 6.78e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CyaYG26KD27SD31K '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 $CyaYG26KD27SD31K '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 $CyaYG26KD27SD31K 0.4 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_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 '0.4mM 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 4.761 internal direct . . . 1.00 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 CyaYG26KD27SD31K _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 8.291 0.004 1 2 4 6 SER N N 115.609 0.05 1 3 5 7 GLU H H 8.295 0.004 1 4 5 7 GLU N N 123.890 0.05 1 5 6 8 PHE H H 7.867 0.004 1 6 6 8 PHE N N 119.125 0.05 1 7 7 9 HIS H H 7.975 0.004 1 8 7 9 HIS N N 116.700 0.05 1 9 8 10 ARG H H 7.973 0.004 1 10 8 10 ARG N N 119.672 0.05 1 11 9 11 LEU H H 8.216 0.004 1 12 9 11 LEU N N 120.531 0.05 1 13 10 12 ALA H H 8.852 0.004 1 14 10 12 ALA N N 125.219 0.05 1 15 11 13 ASP H H 8.493 0.004 1 16 11 13 ASP N N 119.359 0.05 1 17 12 14 GLN H H 7.543 0.004 1 18 12 14 GLN N N 119.203 0.05 1 19 13 15 LEU H H 7.738 0.004 1 20 13 15 LEU N N 122.484 0.05 1 21 14 16 TRP H H 8.652 0.004 1 22 14 16 TRP HE1 H 9.323 0.004 1 23 14 16 TRP N N 122.334 0.05 1 24 14 16 TRP NE1 N 126.469 0.05 1 25 15 17 LEU H H 7.963 0.004 1 26 15 17 LEU N N 117.172 0.05 1 27 16 18 THR H H 8.161 0.004 1 28 16 18 THR N N 116.547 0.05 1 29 17 19 ILE H H 8.452 0.004 1 30 17 19 ILE N N 121.859 0.05 1 31 18 20 GLU H H 8.038 0.004 1 32 18 20 GLU N N 118.109 0.05 1 33 19 21 GLU H H 8.353 0.004 1 34 19 21 GLU N N 117.797 0.05 1 35 20 22 ARG H H 8.189 0.004 1 36 20 22 ARG N N 118.342 0.05 1 37 21 23 LEU H H 8.206 0.004 1 38 21 23 LEU N N 118.422 0.05 1 39 22 24 ASP H H 7.936 0.004 1 40 22 24 ASP N N 120.453 0.05 1 41 23 25 ASP H H 7.553 0.004 1 42 23 25 ASP N N 118.031 0.05 1 43 24 26 TRP H H 7.618 0.004 1 44 24 26 TRP HE1 H 10.208 0.004 1 45 24 26 TRP N N 122.015 0.05 1 46 24 26 TRP NE1 N 129.594 0.05 1 47 25 27 ASP H H 8.257 0.004 1 48 25 27 ASP N N 125.297 0.05 1 49 26 28 LYS H H 8.008 0.004 1 50 26 28 LYS N N 116.547 0.05 1 51 27 29 SER H H 8.506 0.004 1 52 27 29 SER N N 115.609 0.05 1 53 29 31 ASP H H 8.694 0.004 1 54 29 31 ASP N N 120.565 0.05 1 55 30 32 ILE H H 8.120 0.004 1 56 30 32 ILE N N 128.031 0.05 1 57 31 33 ALA H H 7.720 0.004 1 58 31 33 ALA N N 121.469 0.05 1 59 32 34 CYS H H 8.698 0.004 1 60 32 34 CYS N N 122.106 0.05 1 61 33 35 GLU H H 8.824 0.004 1 62 33 35 GLU N N 127.328 0.05 1 63 34 36 ILE H H 8.852 0.004 1 64 34 36 ILE N N 126.078 0.05 1 65 35 37 ASN H H 8.616 0.004 1 66 35 37 ASN N N 125.453 0.05 1 67 37 39 GLY H H 8.694 0.004 1 68 37 39 GLY N N 110.375 0.05 1 69 38 40 VAL H H 7.878 0.004 1 70 38 40 VAL N N 122.875 0.05 1 71 39 41 LEU H H 9.077 0.004 1 72 39 41 LEU N N 133.422 0.05 1 73 40 42 THR H H 9.019 0.004 1 74 40 42 THR N N 121.469 0.05 1 75 41 43 ILE H H 9.542 0.004 1 76 41 43 ILE N N 130.609 0.05 1 77 42 44 THR H H 8.688 0.004 1 78 42 44 THR N N 122.172 0.05 1 79 43 45 PHE H H 8.578 0.004 1 80 43 45 PHE N N 125.453 0.05 1 81 44 46 GLU H H 9.484 0.004 1 82 44 46 GLU N N 124.828 0.05 1 83 45 47 ASN H H 8.168 0.004 1 84 45 47 ASN N N 113.344 0.05 1 85 46 48 GLY H H 8.541 0.004 1 86 46 48 GLY N N 109.593 0.05 1 87 47 49 SER H H 8.250 0.004 1 88 47 49 SER N N 117.406 0.05 1 89 48 50 LYS H H 8.418 0.004 1 90 48 50 LYS N N 116.312 0.05 1 91 49 51 ILE H H 9.299 0.004 1 92 49 51 ILE N N 123.578 0.05 1 93 50 52 ILE H H 8.715 0.004 1 94 50 52 ILE N N 126.937 0.05 1 95 51 53 ILE H H 9.658 0.004 1 96 51 53 ILE N N 130.687 0.05 1 97 52 54 ASN H H 9.422 0.004 1 98 52 54 ASN N N 122.562 0.05 1 99 53 55 ARG H H 8.944 0.004 1 100 53 55 ARG N N 119.906 0.05 1 101 54 56 GLN H H 8.756 0.004 1 102 54 56 GLN N N 124.515 0.05 1 103 55 57 GLU H H 8.981 0.004 1 104 55 57 GLU N N 125.297 0.05 1 105 57 59 LEU H H 6.518 0.004 1 106 57 59 LEU N N 111.312 0.05 1 107 58 60 HIS H H 7.717 0.004 1 108 58 60 HIS N N 115.219 0.05 1 109 59 61 GLN H H 7.085 0.004 1 110 59 61 GLN N N 111.078 0.05 1 111 60 62 VAL H H 8.240 0.004 1 112 60 62 VAL N N 119.281 0.05 1 113 61 63 TRP H H 9.685 0.004 1 114 61 63 TRP HE1 H 10.253 0.004 1 115 61 63 TRP N N 129.750 0.05 1 116 61 63 TRP NE1 N 127.562 0.05 1 117 62 64 LEU H H 9.504 0.004 1 118 62 64 LEU N N 123.969 0.05 1 119 63 65 ALA H H 9.781 0.004 1 120 63 65 ALA N N 131.703 0.05 1 121 64 66 THR H H 8.428 0.004 1 122 64 66 THR N N 113.734 0.05 1 123 65 67 LYS H H 8.720 0.004 1 124 65 67 LYS N N 120.489 0.05 1 125 66 68 GLN H H 8.035 0.004 1 126 66 68 GLN N N 114.672 0.05 1 127 67 69 GLY H H 7.406 0.004 1 128 67 69 GLY N N 107.797 0.05 1 129 68 70 GLY H H 7.830 0.004 1 130 68 70 GLY N N 107.953 0.05 1 131 69 71 TYR H H 8.865 0.004 1 132 69 71 TYR N N 119.203 0.05 1 133 70 72 HIS H H 9.750 0.004 1 134 70 72 HIS N N 124.984 0.05 1 135 71 73 PHE H H 9.518 0.004 1 136 71 73 PHE N N 119.437 0.05 1 137 72 74 ASP H H 8.715 0.004 1 138 72 74 ASP N N 119.906 0.05 1 139 73 75 LEU H H 8.657 0.004 1 140 73 75 LEU N N 121.469 0.05 1 141 74 76 LYS H H 8.776 0.004 1 142 74 76 LYS N N 129.672 0.05 1 143 75 77 GLY H H 8.749 0.004 1 144 75 77 GLY N N 116.781 0.05 1 145 76 78 ASP H H 8.506 0.004 1 146 76 78 ASP N N 123.890 0.05 1 147 77 79 GLU H H 7.615 0.004 1 148 77 79 GLU N N 118.812 0.05 1 149 78 80 TRP H H 8.848 0.004 1 150 78 80 TRP HE1 H 9.754 0.004 1 151 78 80 TRP N N 123.109 0.05 1 152 78 80 TRP NE1 N 128.187 0.05 1 153 79 81 ILE H H 9.405 0.004 1 154 79 81 ILE N N 124.594 0.05 1 155 80 82 CYS H H 9.436 0.004 1 156 80 82 CYS N N 134.047 0.05 1 157 81 83 ASP H H 9.019 0.004 1 158 81 83 ASP N N 131.390 0.05 1 159 82 84 ARG H H 9.497 0.004 1 160 82 84 ARG N N 123.926 0.05 1 161 84 86 GLY H H 8.021 0.004 1 162 84 86 GLY N N 111.703 0.05 1 163 85 87 GLU H H 7.840 0.004 1 164 85 87 GLU N N 119.672 0.05 1 165 86 88 THR H H 9.265 0.004 1 166 86 88 THR N N 111.625 0.05 1 167 87 89 PHE H H 8.298 0.004 1 168 87 89 PHE N N 120.297 0.05 1 169 88 90 TRP H H 7.252 0.004 1 170 88 90 TRP HE1 H 10.437 0.004 1 171 88 90 TRP N N 115.297 0.05 1 172 88 90 TRP NE1 N 129.125 0.05 1 173 89 91 ASP H H 7.570 0.004 1 174 89 91 ASP N N 117.938 0.05 1 175 90 92 LEU H H 7.690 0.004 1 176 90 92 LEU N N 120.140 0.05 1 177 91 93 LEU H H 8.657 0.004 1 178 91 93 LEU N N 121.156 0.05 1 179 92 94 GLU H H 8.282 0.004 1 180 92 94 GLU N N 117.407 0.05 1 181 93 95 GLN H H 8.001 0.004 1 182 93 95 GLN N N 120.453 0.05 1 183 94 96 ALA H H 8.240 0.004 1 184 94 96 ALA N N 122.328 0.05 1 185 95 97 ALA H H 9.084 0.004 1 186 95 97 ALA N N 119.984 0.05 1 187 96 98 THR H H 8.182 0.004 1 188 96 98 THR N N 115.531 0.05 1 189 97 99 GLN H H 7.744 0.004 1 190 97 99 GLN N N 120.531 0.05 1 191 98 100 GLN H H 7.984 0.004 1 192 98 100 GLN N N 116.156 0.05 1 193 99 101 ALA H H 8.418 0.004 1 194 99 101 ALA N N 119.359 0.05 1 195 100 102 GLY H H 7.594 0.004 1 196 100 102 GLY N N 104.828 0.05 1 197 101 103 GLU H H 7.662 0.004 1 198 101 103 GLU N N 116.312 0.05 1 199 102 104 THR H H 8.318 0.004 1 200 102 104 THR N N 114.984 0.05 1 201 103 105 VAL H H 8.158 0.004 1 202 103 105 VAL N N 128.422 0.05 1 203 104 106 SER H H 7.707 0.004 1 204 104 106 SER N N 118.344 0.05 1 205 105 107 PHE H H 9.448 0.004 1 206 105 107 PHE N N 124.763 0.05 1 207 106 108 ARG H H 7.580 0.004 1 208 106 108 ARG N N 125.062 0.05 1 stop_ save_