data_16245 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the 1H and 15N Resonances of Escherichia coli IscU. ; _BMRB_accession_number 16245 _BMRB_flat_file_name bmr16245.str _Entry_type original _Submission_date 2009-04-07 _Accession_date 2009-04-07 _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 Prischi Filippo . . 3 Au Yunghan . . 4 Nair Margie . . 5 Pastore Annalisa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 98 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-04-13 original author . stop_ _Original_release_date 2009-04-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Bacterial IscU is a well folded and functional single domain protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15153099 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Adinolfi Salvatore . . 2 Rizzo Francesca . . 3 Masino Laura . . 4 Nair Margie . . 5 Martin Stephen R. . 6 Pastore Annalisa . . 7 Temussi 'Piero Andrea' . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 271 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2093 _Page_last 2100 _Year 2004 _Details . loop_ _Keyword 'Friedreich ataxia' 'iron sulfur cluster' IscU NMR 'thermal stability' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'IscU monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IscU $IscU ZN $ZN stop_ _System_molecular_weight 13975 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_IscU _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IscU _Molecular_mass 13975 _Mol_thiol_state 'all free' loop_ _Biological_function 'scaffold for Iron-sulfur cluster assembly' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; GAMAYSEKVIDHYENPRNVG SFDNNDENVGSGMVGAPACG DVMKLQIKVNDEGIIEDARF KTYGCGSAIASSSLVTEWVK GKSLDEAQAIKNTDIAEELE LPPVKIHCSILAEDAIKAAI ADYKSKREAK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 ALA 5 TYR 6 SER 7 GLU 8 LYS 9 VAL 10 ILE 11 ASP 12 HIS 13 TYR 14 GLU 15 ASN 16 PRO 17 ARG 18 ASN 19 VAL 20 GLY 21 SER 22 PHE 23 ASP 24 ASN 25 ASN 26 ASP 27 GLU 28 ASN 29 VAL 30 GLY 31 SER 32 GLY 33 MET 34 VAL 35 GLY 36 ALA 37 PRO 38 ALA 39 CYS 40 GLY 41 ASP 42 VAL 43 MET 44 LYS 45 LEU 46 GLN 47 ILE 48 LYS 49 VAL 50 ASN 51 ASP 52 GLU 53 GLY 54 ILE 55 ILE 56 GLU 57 ASP 58 ALA 59 ARG 60 PHE 61 LYS 62 THR 63 TYR 64 GLY 65 CYS 66 GLY 67 SER 68 ALA 69 ILE 70 ALA 71 SER 72 SER 73 SER 74 LEU 75 VAL 76 THR 77 GLU 78 TRP 79 VAL 80 LYS 81 GLY 82 LYS 83 SER 84 LEU 85 ASP 86 GLU 87 ALA 88 GLN 89 ALA 90 ILE 91 LYS 92 ASN 93 THR 94 ASP 95 ILE 96 ALA 97 GLU 98 GLU 99 LEU 100 GLU 101 LEU 102 PRO 103 PRO 104 VAL 105 LYS 106 ILE 107 HIS 108 CYS 109 SER 110 ILE 111 LEU 112 ALA 113 GLU 114 ASP 115 ALA 116 ILE 117 LYS 118 ALA 119 ALA 120 ILE 121 ALA 122 ASP 123 TYR 124 LYS 125 SER 126 LYS 127 ARG 128 GLU 129 ALA 130 LYS 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 15967 IscU(D39A) 98.46 128 99.22 99.22 6.43e-86 BMRB 16603 IscU 98.46 128 99.22 99.22 6.43e-86 BMRB 17282 IscU 98.46 128 100.00 100.00 4.29e-87 BMRB 17836 IscU 98.46 128 100.00 100.00 4.29e-87 BMRB 17837 IscU 98.46 128 100.00 100.00 4.29e-87 BMRB 17844 IscU 98.46 128 100.00 100.00 4.29e-87 BMRB 18359 IscU(D39V) 98.46 128 99.22 99.22 8.82e-86 BMRB 18360 IscU(E111A) 98.46 128 99.22 99.22 3.60e-86 BMRB 18361 IscU(N90A) 98.46 128 99.22 99.22 5.83e-86 BMRB 18362 IscU(S107A) 98.46 128 99.22 100.00 1.47e-86 BMRB 18381 IscU 98.46 128 100.00 100.00 4.29e-87 BMRB 18750 IscU 98.46 128 100.00 100.00 4.29e-87 BMRB 18754 IscU 98.46 128 100.00 100.00 4.29e-87 PDB 2KQK "Solution Structure Of Apo-Iscu(D39a)" 98.46 128 99.22 99.22 6.43e-86 PDB 2L4X "Solution Structure Of Apo-Iscu(Wt)" 98.46 128 100.00 100.00 4.29e-87 PDB 3LVL "Crystal Structure Of E.Coli Iscs-Iscu Complex" 97.69 129 100.00 100.00 3.93e-86 DBJ BAA16423 "scaffold protein [Escherichia coli str. K12 substr. W3110]" 98.46 128 100.00 100.00 4.29e-87 DBJ BAB36818 "NifU-like protein [Escherichia coli O157:H7 str. Sakai]" 98.46 128 100.00 100.00 4.29e-87 DBJ BAG78339 "conserved hypothetical protein [Escherichia coli SE11]" 98.46 128 100.00 100.00 4.29e-87 DBJ BAH64655 "hypothetical protein KP1_4113 [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 98.46 128 97.66 100.00 4.85e-85 DBJ BAI26774 "scaffold protein IscU [Escherichia coli O26:H11 str. 11368]" 98.46 128 100.00 100.00 4.29e-87 EMBL CAD02745 "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 98.46 128 98.44 100.00 7.25e-86 EMBL CAP76981 "NifU-like protein [Escherichia coli LF82]" 98.46 128 99.22 99.22 2.63e-86 EMBL CAQ32902 "scaffold protein involved in iron-sulfur cluster assembly [Escherichia coli BL21(DE3)]" 98.46 128 100.00 100.00 4.29e-87 EMBL CAQ88187 "scaffold protein [Escherichia fergusonii ATCC 35469]" 98.46 128 100.00 100.00 4.29e-87 EMBL CAQ99420 "scaffold protein [Escherichia coli IAI1]" 98.46 128 100.00 100.00 4.29e-87 GB AAC75582 "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" 98.46 128 100.00 100.00 4.29e-87 GB AAG57643 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 98.46 128 100.00 100.00 4.29e-87 GB AAL21436 "NifU homolog [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 98.46 128 98.44 100.00 7.25e-86 GB AAN44075 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 98.46 128 100.00 100.00 4.29e-87 GB AAN81505 "NifU-like protein [Escherichia coli CFT073]" 98.46 128 100.00 100.00 4.29e-87 PIR AE0824 "NifU-like protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 98.46 128 98.44 100.00 7.25e-86 REF NP_311422 "scaffold protein [Escherichia coli O157:H7 str. Sakai]" 98.46 128 100.00 100.00 4.29e-87 REF NP_417024 "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" 98.46 128 100.00 100.00 4.29e-87 REF NP_457073 "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 98.46 128 98.44 100.00 7.25e-86 REF NP_461477 "iron-sulfur cluster assembly scaffold protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 98.46 128 98.44 100.00 7.25e-86 REF NP_708368 "scaffold protein [Shigella flexneri 2a str. 301]" 98.46 128 100.00 100.00 4.29e-87 SP P0ACD4 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 98.46 128 100.00 100.00 4.29e-87 SP P0ACD5 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 98.46 128 100.00 100.00 4.29e-87 SP P0ACD6 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 98.46 128 100.00 100.00 4.29e-87 SP P0ACD7 "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" 98.46 128 100.00 100.00 4.29e-87 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 21:04:59 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $IscU '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 $IscU 'recombinant technology' . Escherichia coli 'Escherichia coli' petm30 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 $IscU 0.43 mM '[U-95% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' beta-mercaptoethanol 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IscU 0.43 mM '[U-95% 13C; U-90% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' beta-mercaptoethanol 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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 pH 8 . 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 water H 1 protons ppm 4.725 internal direct . . . 1.000000000 water N 15 protons ppm 0.0 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' '3D 1H-15N TOCSY' '3D CBCA(CO)NH' '3D HNCACB' 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 IscU _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 17 17 ARG H H 7.700 0.01 1 2 17 17 ARG N N 118.355 0.05 1 3 18 18 ASN H H 8.639 0.01 1 4 18 18 ASN N N 115.386 0.05 1 5 19 19 VAL H H 8.036 0.01 1 6 19 19 VAL N N 112.105 0.05 1 7 20 20 GLY H H 8.835 0.01 1 8 20 20 GLY N N 120.387 0.05 1 9 24 24 ASN H H 7.543 0.01 1 10 24 24 ASN N N 122.262 0.05 1 11 25 25 ASN H H 9.046 0.01 1 12 25 25 ASN N N 125.074 0.05 1 13 26 26 ASP H H 8.764 0.01 1 14 26 26 ASP N N 116.011 0.05 1 15 27 27 GLU H H 7.387 0.01 1 16 27 27 GLU N N 118.980 0.05 1 17 28 28 ASN H H 8.850 0.01 1 18 28 28 ASN N N 112.574 0.05 1 19 29 29 VAL H H 10.462 0.01 1 20 29 29 VAL N N 121.012 0.05 1 21 30 30 GLY H H 9.547 0.01 1 22 30 30 GLY N N 112.418 0.05 1 23 31 31 SER H H 8.702 0.01 1 24 31 31 SER N N 125.387 0.05 1 25 32 32 GLY H H 8.921 0.01 1 26 32 32 GLY N N 119.762 0.05 1 27 33 33 MET H H 8.483 0.01 1 28 33 33 MET N N 107.574 0.05 1 29 34 34 VAL H H 8.263 0.01 1 30 34 34 VAL N N 121.480 0.05 1 31 38 38 ALA H H 8.357 0.01 1 32 38 38 ALA N N 104.293 0.05 1 33 39 39 CYS H H 6.761 0.01 1 34 39 39 CYS N N 118.043 0.05 1 35 40 40 GLY H H 9.210 0.01 1 36 40 40 GLY N N 123.355 0.05 1 37 41 41 ASP H H 9.171 0.01 1 38 41 41 ASP N N 128.512 0.05 1 39 42 42 VAL H H 8.561 0.01 1 40 42 42 VAL N N 127.730 0.05 1 41 43 43 MET H H 8.968 0.01 1 42 43 43 MET N N 126.363 0.05 1 43 44 44 LYS H H 9.406 0.01 1 44 44 44 LYS N N 122.105 0.05 1 45 45 45 LEU H H 9.257 0.01 1 46 45 45 LEU N N 113.511 0.05 1 47 46 46 GLN H H 8.274 0.01 1 48 46 46 GLN N N 123.726 0.05 1 49 47 47 ILE H H 8.561 0.01 1 50 47 47 ILE N N 128.512 0.05 1 51 48 48 LYS H H 8.945 0.01 1 52 48 48 LYS N N 126.472 0.05 1 53 50 50 ASN H H 7.833 0.01 1 54 50 50 ASN N N 117.886 0.05 1 55 51 51 ASP H H 8.091 0.01 1 56 51 51 ASP N N 107.886 0.05 1 57 52 52 GLU H H 7.543 0.01 1 58 52 52 GLU N N 119.918 0.05 1 59 53 53 GLY H H 8.741 0.01 1 60 53 53 GLY N N 127.105 0.05 1 61 54 54 ILE H H 8.944 0.01 1 62 54 54 ILE N N 130.387 0.05 1 63 55 55 ILE H H 8.021 0.01 1 64 55 55 ILE N N 115.855 0.05 1 65 56 56 GLU H H 8.968 0.01 1 66 56 56 GLU N N 123.824 0.05 1 67 57 57 ASP H H 8.882 0.01 1 68 57 57 ASP N N 117.886 0.05 1 69 58 58 ALA H H 8.522 0.01 1 70 58 58 ALA N N 117.261 0.05 1 71 59 59 ARG H H 8.709 0.01 1 72 59 59 ARG N N 119.449 0.05 1 73 60 60 PHE H H 8.318 0.01 1 74 60 60 PHE N N 123.980 0.05 1 75 61 61 LYS H H 8.938 0.01 1 76 61 61 LYS N N 126.805 0.05 1 77 62 62 THR H H 8.185 0.01 1 78 62 62 THR N N 111.168 0.05 1 79 63 63 TYR H H 9.328 0.01 1 80 63 63 TYR N N 122.418 0.05 1 81 66 66 GLY H H 8.459 0.01 1 82 66 66 GLY N N 132.262 0.05 1 83 67 67 SER H H 7.614 0.01 1 84 67 67 SER N N 122.887 0.05 1 85 68 68 ALA H H 8.177 0.01 1 86 68 68 ALA N N 120.699 0.05 1 87 69 69 ILE H H 7.653 0.01 1 88 69 69 ILE N N 111.793 0.05 1 89 70 70 ALA H H 7.129 0.01 1 90 70 70 ALA N N 116.324 0.05 1 91 71 71 SER H H 7.340 0.01 1 92 71 71 SER N N 117.261 0.05 1 93 72 72 SER H H 7.629 0.01 1 94 72 72 SER N N 117.730 0.05 1 95 73 73 SER H H 7.755 0.01 1 96 73 73 SER N N 113.043 0.05 1 97 74 74 LEU H H 7.739 0.01 1 98 74 74 LEU N N 110.230 0.05 1 99 75 75 VAL H H 7.191 0.01 1 100 75 75 VAL N N 117.261 0.05 1 101 76 76 THR H H 8.592 0.01 1 102 76 76 THR N N 120.074 0.05 1 103 77 77 GLU H H 8.154 0.01 1 104 77 77 GLU N N 108.043 0.05 1 105 78 78 TRP H H 6.698 0.01 1 106 78 78 TRP HE1 H 10.314 0.01 1 107 78 78 TRP N N 118.043 0.05 1 108 78 78 TRP NE1 N 129.137 0.05 1 109 79 79 VAL H H 9.461 0.01 1 110 79 79 VAL N N 112.418 0.05 1 111 80 80 LYS H H 7.903 0.01 1 112 80 80 LYS N N 120.230 0.05 1 113 81 81 GLY H H 9.038 0.01 1 114 81 81 GLY N N 116.324 0.05 1 115 82 82 LYS H H 8.051 0.01 1 116 82 82 LYS N N 118.583 0.05 1 117 83 83 SER H H 8.146 0.01 1 118 83 83 SER N N 116.168 0.05 1 119 84 84 LEU H H 7.833 0.01 1 120 84 84 LEU N N 120.855 0.05 1 121 85 85 ASP H H 8.709 0.01 1 122 85 85 ASP N N 122.574 0.05 1 123 86 86 GLU H H 7.950 0.01 1 124 86 86 GLU N N 115.699 0.05 1 125 87 87 ALA H H 7.097 0.01 1 126 87 87 ALA N N 117.886 0.05 1 127 88 88 GLN H H 7.134 0.01 1 128 88 88 GLN N N 120.561 0.05 1 129 89 89 ALA H H 8.483 0.01 1 130 89 89 ALA N N 125.387 0.05 1 131 90 90 ILE H H 9.367 0.01 1 132 90 90 ILE N N 121.168 0.05 1 133 91 91 LYS H H 7.348 0.01 1 134 91 91 LYS N N 109.918 0.05 1 135 92 92 ASN H H 7.176 0.01 1 136 92 92 ASN N N 121.949 0.05 1 137 93 93 THR H H 7.152 0.01 1 138 93 93 THR N N 120.699 0.05 1 139 94 94 ASP H H 8.209 0.01 1 140 94 94 ASP N N 119.137 0.05 1 141 95 95 ILE H H 8.021 0.01 1 142 95 95 ILE N N 116.324 0.05 1 143 96 96 ALA H H 7.669 0.01 1 144 96 96 ALA N N 120.543 0.05 1 145 97 97 GLU H H 7.387 0.01 1 146 97 97 GLU N N 112.730 0.05 1 147 98 98 GLU H H 7.721 0.01 1 148 98 98 GLU N N 118.670 0.05 1 149 99 99 LEU H H 7.989 0.01 1 150 99 99 LEU N N 117.105 0.05 1 151 106 106 ILE H H 7.481 0.01 1 152 106 106 ILE N N 120.699 0.05 1 153 107 107 HIS H H 7.418 0.01 1 154 107 107 HIS N N 114.449 0.05 1 155 108 108 CYS H H 7.019 0.01 1 156 108 108 CYS N N 126.168 0.05 1 157 109 109 SER H H 7.747 0.01 1 158 109 109 SER N N 119.474 0.05 1 159 110 110 ILE H H 7.027 0.01 1 160 110 110 ILE N N 116.636 0.05 1 161 111 111 LEU H H 7.473 0.01 1 162 111 111 LEU N N 117.730 0.05 1 163 112 112 ALA H H 8.897 0.01 1 164 112 112 ALA N N 119.449 0.05 1 165 113 113 GLU H H 8.866 0.01 1 166 113 113 GLU N N 124.449 0.05 1 167 114 114 ASP H H 7.872 0.01 1 168 114 114 ASP N N 118.355 0.05 1 169 115 115 ALA H H 8.013 0.01 1 170 115 115 ALA N N 118.512 0.05 1 171 116 116 ILE H H 8.522 0.01 1 172 116 116 ILE N N 122.418 0.05 1 173 117 117 LYS H H 8.569 0.01 1 174 117 117 LYS N N 124.449 0.05 1 175 118 118 ALA H H 8.310 0.01 1 176 118 118 ALA N N 118.512 0.05 1 177 119 119 ALA H H 8.138 0.01 1 178 119 119 ALA N N 121.637 0.05 1 179 120 120 ILE H H 8.241 0.01 1 180 120 120 ILE N N 119.474 0.05 1 181 121 121 ALA H H 8.224 0.01 1 182 121 121 ALA N N 119.605 0.05 1 183 122 122 ASP H H 8.749 0.01 1 184 122 122 ASP N N 117.574 0.05 1 185 123 123 TYR H H 8.216 0.01 1 186 123 123 TYR N N 115.074 0.05 1 187 124 124 LYS H H 7.536 0.01 1 188 124 124 LYS N N 121.324 0.05 1 189 125 125 SER H H 7.451 0.01 1 190 125 125 SER N N 117.606 0.05 1 191 126 126 LYS H H 7.755 0.01 1 192 126 126 LYS N N 119.605 0.05 1 193 127 127 ARG H H 7.997 0.01 1 194 127 127 ARG N N 124.762 0.05 1 195 128 128 GLU H H 7.794 0.01 1 196 128 128 GLU N N 126.168 0.05 1 stop_ save_