data_4315 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4315 _Entry.Title ; Assignment of the Backbone of Oxidized Fe-superoxide Dismutase, a 42kDa Paramagnet- containing Enzyme ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-03-04 _Entry.Accession_date 1999-03-04 _Entry.Last_release_date 1999-03-10 _Entry.Original_release_date 1999-03-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Surekha Vathyam . . . 4315 2 R. Byrd . Andrew . 4315 3 Anne-Frances Miller . . . 4315 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4315 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 320 4315 '15N chemical shifts' 95 4315 '1H chemical shifts' 95 4315 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 1999-03-10 1999-03-04 original author . 4315 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4315 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Vathyam, S., Byrd, R. A., and Miller, A-F., "Assignment of the Backbone of Oxidized Fe-superoxide Dismutase, a 42kDa Paramagnet-containing Enzyme," J. Biomol. NMR, in preparation. ; _Citation.Title ; Assignment of the Backbone of Oxidized Fe-superoxide Dismutase, a 42kDa Paramagnet- containing Enzyme ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Surekha Vathyam . . . 4315 1 2 R. Byrd . Andrew . 4315 1 3 Anne-Frances Miller . . . 4315 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID metalloenzyme 4315 1 oxidized 4315 1 paramagnetic 4315 1 'superoxide dismutase' 4315 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Fe(III)-SOD _Assembly.Sf_category assembly _Assembly.Sf_framecode Fe(III)-SOD _Assembly.Entry_ID 4315 _Assembly.ID 1 _Assembly.Name 'Iron-containing superoxide dismutase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass 42000 _Assembly.Enzyme_commission_number 1.15.1.1 _Assembly.Details ; This is the first substantial backbone assignment of a mono-nuclear non-heme iron-containing redox-active enzyme. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4315 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Fe(III)SOD monomer 1' 1 $Fe(III)SOD_monomer_peptide . . . native . . 1 . . 4315 1 2 'Fe(III)SOD monomer 2' 1 $Fe(III)SOD_monomer_peptide . . . native . . 1 . . 4315 1 3 'Fe monomer 1' 2 $FE . . . native . . 2 . . 4315 1 4 'Fe monomer 2' 2 $FE . . . native . . 2 . . 4315 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal ligand' single . 1 . 1 HIS 26 26 NE2 . 3 . 2 FE 1 1 FE . . . . . . . . . . 4315 1 2 'metal ligand' single . 1 . 1 HIS 73 73 NE2 . 3 . 2 FE 1 1 FE . . . . . . . . . . 4315 1 3 'metal ligand' single . 1 . 1 ASP 150 150 OD1 . 3 . 2 FE 1 1 FE . . . . . . . . . . 4315 1 4 'metal ligand' single . 1 . 1 HIS 160 160 NE2 . 3 . 2 FE 1 1 FE . . . . . . . . . . 4315 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Fe-SOD abbreviation 4315 1 'Iron-containing superoxide dismutase' system 4315 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Disproportionation of superoxide radicals. ; 4315 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Fe(III)SOD_monomer_peptide _Entity.Sf_category entity _Entity.Sf_framecode Fe(III)SOD_monomer_peptide _Entity.Entry_ID 4315 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Fe-superoxide dismutase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SFELPALPYAKDALAPHISA ETIEYHYGKHHQTYVTNLNN LIKGTAFEGKSLEEIIRSSE GGVFNNAAQVWNHWFYWNCL APNAGGEPTGKVAEAIAASF GSFADFKAQFTDAAIKNFGS GWTWLVKNSDGKLAIVSTSN AGTPLTTDATPLLTVDVWEH AYYIDYRNARPGYLEHFWAL VNWEFVAKNLAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 192 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Relatively large by solution NMR standards, one paramagnetic Fe(III) per monomer. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-17 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4341 . "Fe-superoxide dismutase" . . . . . 100.00 192 100.00 100.00 8.89e-137 . . . . 4315 1 2 no PDB 1ISA . "Structure-Function In E. Coli Iron Superoxide Dismutase: Comparisons With The Manganese Enzyme From T. Thermophilus" . . . . . 100.00 192 99.48 99.48 2.34e-135 . . . . 4315 1 3 no PDB 1ISB . "Structure-Function In E. Coli Iron Superoxide Dismutase: Comparisons With The Manganese Enzyme From T. Thermophilus" . . . . . 100.00 192 99.48 99.48 2.34e-135 . . . . 4315 1 4 no PDB 1ISC . "Structure-Function In E. Coli Iron Superoxide Dismutase: Comparisons With The Manganese Enzyme From T. Thermophilus" . . . . . 100.00 192 99.48 99.48 2.34e-135 . . . . 4315 1 5 no PDB 1ZA5 . Q69h-Fesod . . . . . 100.00 192 98.96 98.96 2.45e-134 . . . . 4315 1 6 no PDB 2BKB . Q69e-Fesod . . . . . 100.00 192 98.96 99.48 9.37e-135 . . . . 4315 1 7 no PDB 2NYB . "Crystal Structure Of E.Coli Iron Superoxide Dismutase Q69e At 1.1 Angstrom Resolution" . . . . . 100.00 192 98.96 99.48 9.37e-135 . . . . 4315 1 8 no DBJ BAA15422 . "superoxide dismutase, Fe [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 9 no DBJ BAA84485 . "iron-containing superoxide dismutase [Escherichia coli]" . . . . . 78.65 151 99.34 99.34 1.12e-102 . . . . 4315 1 10 no DBJ BAA84490 . "iron-containing superoxide disumutase [Escherichia coli]" . . . . . 78.65 151 99.34 99.34 1.12e-102 . . . . 4315 1 11 no DBJ BAB35788 . "superoxide dismutase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 12 no DBJ BAG77304 . "superoxide dismutase [Escherichia coli SE11]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 13 no EMBL CAP76155 . "Superoxide dismutase [Fe] [Escherichia coli LF82]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 14 no EMBL CAQ32133 . "superoxide dismutase (Fe) [Escherichia coli BL21(DE3)]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 15 no EMBL CAQ88908 . "superoxide dismutase, Fe [Escherichia fergusonii ATCC 35469]" . . . . . 99.48 193 97.38 97.91 2.92e-132 . . . . 4315 1 16 no EMBL CAQ98565 . "superoxide dismutase, Fe [Escherichia coli IAI1]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 17 no EMBL CAR03017 . "superoxide dismutase, Fe [Escherichia coli S88]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 18 no GB AAA24637 . "superoxide dismutase (sodB) [Escherichia coli]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 19 no GB AAC74728 . "superoxide dismutase, Fe [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 20 no GB AAG56645 . "superoxide dismutase, iron [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 21 no GB AAN43263 . "superoxide dismutase [Shigella flexneri 2a str. 301]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 22 no GB AAN80510 . "Superoxide dismutase (Fe) [Escherichia coli CFT073]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 23 no REF NP_310392 . "superoxide dismutase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 24 no REF NP_416173 . "superoxide dismutase, Fe [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 25 no REF NP_707556 . "superoxide dismutase [Shigella flexneri 2a str. 301]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 26 no REF WP_000007270 . "superoxide dismutase [Fe] [Escherichia coli]" . . . . . 100.00 193 98.96 98.96 1.33e-134 . . . . 4315 1 27 no REF WP_000007272 . "superoxide dismutase [Shigella dysenteriae]" . . . . . 100.00 193 98.44 98.44 7.84e-134 . . . . 4315 1 28 no SP P0AGD3 . "RecName: Full=Superoxide dismutase [Fe]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 29 no SP P0AGD4 . "RecName: Full=Superoxide dismutase [Fe]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 30 no SP P0AGD5 . "RecName: Full=Superoxide dismutase [Fe]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 31 no SP P0AGD6 . "RecName: Full=Superoxide dismutase [Fe]" . . . . . 100.00 193 99.48 99.48 2.32e-135 . . . . 4315 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID FeSOD abbreviation 4315 1 'Fe-superoxide dismutase' common 4315 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID Fe-SOD . 4315 1 FeSD . 4315 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 4315 1 2 . PHE . 4315 1 3 . GLU . 4315 1 4 . LEU . 4315 1 5 . PRO . 4315 1 6 . ALA . 4315 1 7 . LEU . 4315 1 8 . PRO . 4315 1 9 . TYR . 4315 1 10 . ALA . 4315 1 11 . LYS . 4315 1 12 . ASP . 4315 1 13 . ALA . 4315 1 14 . LEU . 4315 1 15 . ALA . 4315 1 16 . PRO . 4315 1 17 . HIS . 4315 1 18 . ILE . 4315 1 19 . SER . 4315 1 20 . ALA . 4315 1 21 . GLU . 4315 1 22 . THR . 4315 1 23 . ILE . 4315 1 24 . GLU . 4315 1 25 . TYR . 4315 1 26 . HIS . 4315 1 27 . TYR . 4315 1 28 . GLY . 4315 1 29 . LYS . 4315 1 30 . HIS . 4315 1 31 . HIS . 4315 1 32 . GLN . 4315 1 33 . THR . 4315 1 34 . TYR . 4315 1 35 . VAL . 4315 1 36 . THR . 4315 1 37 . ASN . 4315 1 38 . LEU . 4315 1 39 . ASN . 4315 1 40 . ASN . 4315 1 41 . LEU . 4315 1 42 . ILE . 4315 1 43 . LYS . 4315 1 44 . GLY . 4315 1 45 . THR . 4315 1 46 . ALA . 4315 1 47 . PHE . 4315 1 48 . GLU . 4315 1 49 . GLY . 4315 1 50 . LYS . 4315 1 51 . SER . 4315 1 52 . LEU . 4315 1 53 . GLU . 4315 1 54 . GLU . 4315 1 55 . ILE . 4315 1 56 . ILE . 4315 1 57 . ARG . 4315 1 58 . SER . 4315 1 59 . SER . 4315 1 60 . GLU . 4315 1 61 . GLY . 4315 1 62 . GLY . 4315 1 63 . VAL . 4315 1 64 . PHE . 4315 1 65 . ASN . 4315 1 66 . ASN . 4315 1 67 . ALA . 4315 1 68 . ALA . 4315 1 69 . GLN . 4315 1 70 . VAL . 4315 1 71 . TRP . 4315 1 72 . ASN . 4315 1 73 . HIS . 4315 1 74 . TRP . 4315 1 75 . PHE . 4315 1 76 . TYR . 4315 1 77 . TRP . 4315 1 78 . ASN . 4315 1 79 . CYS . 4315 1 80 . LEU . 4315 1 81 . ALA . 4315 1 82 . PRO . 4315 1 83 . ASN . 4315 1 84 . ALA . 4315 1 85 . GLY . 4315 1 86 . GLY . 4315 1 87 . GLU . 4315 1 88 . PRO . 4315 1 89 . THR . 4315 1 90 . GLY . 4315 1 91 . LYS . 4315 1 92 . VAL . 4315 1 93 . ALA . 4315 1 94 . GLU . 4315 1 95 . ALA . 4315 1 96 . ILE . 4315 1 97 . ALA . 4315 1 98 . ALA . 4315 1 99 . SER . 4315 1 100 . PHE . 4315 1 101 . GLY . 4315 1 102 . SER . 4315 1 103 . PHE . 4315 1 104 . ALA . 4315 1 105 . ASP . 4315 1 106 . PHE . 4315 1 107 . LYS . 4315 1 108 . ALA . 4315 1 109 . GLN . 4315 1 110 . PHE . 4315 1 111 . THR . 4315 1 112 . ASP . 4315 1 113 . ALA . 4315 1 114 . ALA . 4315 1 115 . ILE . 4315 1 116 . LYS . 4315 1 117 . ASN . 4315 1 118 . PHE . 4315 1 119 . GLY . 4315 1 120 . SER . 4315 1 121 . GLY . 4315 1 122 . TRP . 4315 1 123 . THR . 4315 1 124 . TRP . 4315 1 125 . LEU . 4315 1 126 . VAL . 4315 1 127 . LYS . 4315 1 128 . ASN . 4315 1 129 . SER . 4315 1 130 . ASP . 4315 1 131 . GLY . 4315 1 132 . LYS . 4315 1 133 . LEU . 4315 1 134 . ALA . 4315 1 135 . ILE . 4315 1 136 . VAL . 4315 1 137 . SER . 4315 1 138 . THR . 4315 1 139 . SER . 4315 1 140 . ASN . 4315 1 141 . ALA . 4315 1 142 . GLY . 4315 1 143 . THR . 4315 1 144 . PRO . 4315 1 145 . LEU . 4315 1 146 . THR . 4315 1 147 . THR . 4315 1 148 . ASP . 4315 1 149 . ALA . 4315 1 150 . THR . 4315 1 151 . PRO . 4315 1 152 . LEU . 4315 1 153 . LEU . 4315 1 154 . THR . 4315 1 155 . VAL . 4315 1 156 . ASP . 4315 1 157 . VAL . 4315 1 158 . TRP . 4315 1 159 . GLU . 4315 1 160 . HIS . 4315 1 161 . ALA . 4315 1 162 . TYR . 4315 1 163 . TYR . 4315 1 164 . ILE . 4315 1 165 . ASP . 4315 1 166 . TYR . 4315 1 167 . ARG . 4315 1 168 . ASN . 4315 1 169 . ALA . 4315 1 170 . ARG . 4315 1 171 . PRO . 4315 1 172 . GLY . 4315 1 173 . TYR . 4315 1 174 . LEU . 4315 1 175 . GLU . 4315 1 176 . HIS . 4315 1 177 . PHE . 4315 1 178 . TRP . 4315 1 179 . ALA . 4315 1 180 . LEU . 4315 1 181 . VAL . 4315 1 182 . ASN . 4315 1 183 . TRP . 4315 1 184 . GLU . 4315 1 185 . PHE . 4315 1 186 . VAL . 4315 1 187 . ALA . 4315 1 188 . LYS . 4315 1 189 . ASN . 4315 1 190 . LEU . 4315 1 191 . ALA . 4315 1 192 . ALA . 4315 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 4315 1 . PHE 2 2 4315 1 . GLU 3 3 4315 1 . LEU 4 4 4315 1 . PRO 5 5 4315 1 . ALA 6 6 4315 1 . LEU 7 7 4315 1 . PRO 8 8 4315 1 . TYR 9 9 4315 1 . ALA 10 10 4315 1 . LYS 11 11 4315 1 . ASP 12 12 4315 1 . ALA 13 13 4315 1 . LEU 14 14 4315 1 . ALA 15 15 4315 1 . PRO 16 16 4315 1 . HIS 17 17 4315 1 . ILE 18 18 4315 1 . SER 19 19 4315 1 . ALA 20 20 4315 1 . GLU 21 21 4315 1 . THR 22 22 4315 1 . ILE 23 23 4315 1 . GLU 24 24 4315 1 . TYR 25 25 4315 1 . HIS 26 26 4315 1 . TYR 27 27 4315 1 . GLY 28 28 4315 1 . LYS 29 29 4315 1 . HIS 30 30 4315 1 . HIS 31 31 4315 1 . GLN 32 32 4315 1 . THR 33 33 4315 1 . TYR 34 34 4315 1 . VAL 35 35 4315 1 . THR 36 36 4315 1 . ASN 37 37 4315 1 . LEU 38 38 4315 1 . ASN 39 39 4315 1 . ASN 40 40 4315 1 . LEU 41 41 4315 1 . ILE 42 42 4315 1 . LYS 43 43 4315 1 . GLY 44 44 4315 1 . THR 45 45 4315 1 . ALA 46 46 4315 1 . PHE 47 47 4315 1 . GLU 48 48 4315 1 . GLY 49 49 4315 1 . LYS 50 50 4315 1 . SER 51 51 4315 1 . LEU 52 52 4315 1 . GLU 53 53 4315 1 . GLU 54 54 4315 1 . ILE 55 55 4315 1 . ILE 56 56 4315 1 . ARG 57 57 4315 1 . SER 58 58 4315 1 . SER 59 59 4315 1 . GLU 60 60 4315 1 . GLY 61 61 4315 1 . GLY 62 62 4315 1 . VAL 63 63 4315 1 . PHE 64 64 4315 1 . ASN 65 65 4315 1 . ASN 66 66 4315 1 . ALA 67 67 4315 1 . ALA 68 68 4315 1 . GLN 69 69 4315 1 . VAL 70 70 4315 1 . TRP 71 71 4315 1 . ASN 72 72 4315 1 . HIS 73 73 4315 1 . TRP 74 74 4315 1 . PHE 75 75 4315 1 . TYR 76 76 4315 1 . TRP 77 77 4315 1 . ASN 78 78 4315 1 . CYS 79 79 4315 1 . LEU 80 80 4315 1 . ALA 81 81 4315 1 . PRO 82 82 4315 1 . ASN 83 83 4315 1 . ALA 84 84 4315 1 . GLY 85 85 4315 1 . GLY 86 86 4315 1 . GLU 87 87 4315 1 . PRO 88 88 4315 1 . THR 89 89 4315 1 . GLY 90 90 4315 1 . LYS 91 91 4315 1 . VAL 92 92 4315 1 . ALA 93 93 4315 1 . GLU 94 94 4315 1 . ALA 95 95 4315 1 . ILE 96 96 4315 1 . ALA 97 97 4315 1 . ALA 98 98 4315 1 . SER 99 99 4315 1 . PHE 100 100 4315 1 . GLY 101 101 4315 1 . SER 102 102 4315 1 . PHE 103 103 4315 1 . ALA 104 104 4315 1 . ASP 105 105 4315 1 . PHE 106 106 4315 1 . LYS 107 107 4315 1 . ALA 108 108 4315 1 . GLN 109 109 4315 1 . PHE 110 110 4315 1 . THR 111 111 4315 1 . ASP 112 112 4315 1 . ALA 113 113 4315 1 . ALA 114 114 4315 1 . ILE 115 115 4315 1 . LYS 116 116 4315 1 . ASN 117 117 4315 1 . PHE 118 118 4315 1 . GLY 119 119 4315 1 . SER 120 120 4315 1 . GLY 121 121 4315 1 . TRP 122 122 4315 1 . THR 123 123 4315 1 . TRP 124 124 4315 1 . LEU 125 125 4315 1 . VAL 126 126 4315 1 . LYS 127 127 4315 1 . ASN 128 128 4315 1 . SER 129 129 4315 1 . ASP 130 130 4315 1 . GLY 131 131 4315 1 . LYS 132 132 4315 1 . LEU 133 133 4315 1 . ALA 134 134 4315 1 . ILE 135 135 4315 1 . VAL 136 136 4315 1 . SER 137 137 4315 1 . THR 138 138 4315 1 . SER 139 139 4315 1 . ASN 140 140 4315 1 . ALA 141 141 4315 1 . GLY 142 142 4315 1 . THR 143 143 4315 1 . PRO 144 144 4315 1 . LEU 145 145 4315 1 . THR 146 146 4315 1 . THR 147 147 4315 1 . ASP 148 148 4315 1 . ALA 149 149 4315 1 . THR 150 150 4315 1 . PRO 151 151 4315 1 . LEU 152 152 4315 1 . LEU 153 153 4315 1 . THR 154 154 4315 1 . VAL 155 155 4315 1 . ASP 156 156 4315 1 . VAL 157 157 4315 1 . TRP 158 158 4315 1 . GLU 159 159 4315 1 . HIS 160 160 4315 1 . ALA 161 161 4315 1 . TYR 162 162 4315 1 . TYR 163 163 4315 1 . ILE 164 164 4315 1 . ASP 165 165 4315 1 . TYR 166 166 4315 1 . ARG 167 167 4315 1 . ASN 168 168 4315 1 . ALA 169 169 4315 1 . ARG 170 170 4315 1 . PRO 171 171 4315 1 . GLY 172 172 4315 1 . TYR 173 173 4315 1 . LEU 174 174 4315 1 . GLU 175 175 4315 1 . HIS 176 176 4315 1 . PHE 177 177 4315 1 . TRP 178 178 4315 1 . ALA 179 179 4315 1 . LEU 180 180 4315 1 . VAL 181 181 4315 1 . ASN 182 182 4315 1 . TRP 183 183 4315 1 . GLU 184 184 4315 1 . PHE 185 185 4315 1 . VAL 186 186 4315 1 . ALA 187 187 4315 1 . LYS 188 188 4315 1 . ASN 189 189 4315 1 . LEU 190 190 4315 1 . ALA 191 191 4315 1 . ALA 192 192 4315 1 stop_ save_ save_FE _Entity.Sf_category entity _Entity.Sf_framecode FE _Entity.Entry_ID 4315 _Entity.ID 2 _Entity.BMRB_code FE _Entity.Name 'FE (III) ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID FE _Entity.Nonpolymer_comp_label $chem_comp_FE _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 55.845 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'FE (III) ION' BMRB 4315 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FE (III) ION' BMRB 4315 2 FE 'Three letter code' 4315 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 FE $chem_comp_FE 4315 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 FE FE 4315 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4315 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Fe(III)SOD_monomer_peptide . 562 oragnism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . sodB . . . . 4315 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4315 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Fe(III)SOD_monomer_peptide . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4315 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FE _Chem_comp.Entry_ID 4315 _Chem_comp.ID FE _Chem_comp.Provenance PDB _Chem_comp.Name 'FE (III) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FE _Chem_comp.PDB_code FE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FE _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Fe/q+3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Fe _Chem_comp.Formula_weight 55.845 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Fe+3] SMILES ACDLabs 10.04 4315 FE [Fe+3] SMILES CACTVS 3.341 4315 FE [Fe+3] SMILES 'OpenEye OEToolkits' 1.5.0 4315 FE [Fe+3] SMILES_CANONICAL CACTVS 3.341 4315 FE [Fe+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4315 FE InChI=1S/Fe/q+3 InChI InChI 1.03 4315 FE VTLYFUHAOXGGBS-UHFFFAOYSA-N InChIKey InChI 1.03 4315 FE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID iron(3+) 'SYSTEMATIC NAME' ACDLabs 10.04 4315 FE 'iron(+3) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4315 FE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE FE FE FE . FE . . N 3 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4315 FE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4315 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Fe-superoxide dismutase' '[U-95% 15N; U-95% 13C; U-95% 2H]' . . 1 $Fe(III)SOD_monomer_peptide . . 1.62 . . mM . . . . 4315 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4315 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.99 0.06 na 4315 1 temperature 298 1 K 4315 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 4315 _Software.ID 1 _Software.Name nmrPipe _Software.Version 1.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'processed NMR data' 4315 1 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 4315 _Software.ID 2 _Software.Name ANSIG _Software.Version 3.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'made peak assignments' 4315 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4315 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4315 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian 'Unity Plus' . 500 . . . 4315 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4315 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4315 1 2 HN(CO)CA . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4315 1 3 HN(CA)CB . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4315 1 4 HN(COCA)CB . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4315 1 5 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4315 1 6 HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4315 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4315 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4315 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4315 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HN(CA)CB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4315 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(COCA)CB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4315 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4315 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4315 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4315 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4315 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4315 1 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4315 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4315 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER C C 13 170.6 . . 1 . . . . . . . . 4315 1 2 . 1 1 1 1 SER CA C 13 56.828 . . 1 . . . . . . . . 4315 1 3 . 1 1 1 1 SER CB C 13 62.848 . . 1 . . . . . . . . 4315 1 4 . 1 1 2 2 PHE N N 15 120.44 . . 1 . . . . . . . . 4315 1 5 . 1 1 2 2 PHE H H 1 9.485 . . 1 . . . . . . . . 4315 1 6 . 1 1 2 2 PHE C C 13 175.41 . . 1 . . . . . . . . 4315 1 7 . 1 1 2 2 PHE CA C 13 58.698 . . 1 . . . . . . . . 4315 1 8 . 1 1 2 2 PHE CB C 13 40.118 . . 1 . . . . . . . . 4315 1 9 . 1 1 3 3 GLU N N 15 120.33 . . 1 . . . . . . . . 4315 1 10 . 1 1 3 3 GLU H H 1 8.733 . . 1 . . . . . . . . 4315 1 11 . 1 1 3 3 GLU C C 13 175.43 . . 1 . . . . . . . . 4315 1 12 . 1 1 3 3 GLU CA C 13 53.638 . . 1 . . . . . . . . 4315 1 13 . 1 1 3 3 GLU CB C 13 32.328 . . 1 . . . . . . . . 4315 1 14 . 1 1 4 4 LEU N N 15 125.05 . . 1 . . . . . . . . 4315 1 15 . 1 1 4 4 LEU H H 1 8.759 . . 1 . . . . . . . . 4315 1 16 . 1 1 4 4 LEU CA C 13 52.038 . . 1 . . . . . . . . 4315 1 17 . 1 1 4 4 LEU CB C 13 42.158 . . 1 . . . . . . . . 4315 1 18 . 1 1 5 5 PRO C C 13 177.17 . . 1 . . . . . . . . 4315 1 19 . 1 1 5 5 PRO CA C 13 62.168 . . 1 . . . . . . . . 4315 1 20 . 1 1 5 5 PRO CB C 13 31.268 . . 1 . . . . . . . . 4315 1 21 . 1 1 6 6 ALA N N 15 125.78 . . 1 . . . . . . . . 4315 1 22 . 1 1 6 6 ALA H H 1 8.632 . . 1 . . . . . . . . 4315 1 23 . 1 1 6 6 ALA C C 13 177.64 . . 1 . . . . . . . . 4315 1 24 . 1 1 6 6 ALA CA C 13 51.808 . . 1 . . . . . . . . 4315 1 25 . 1 1 6 6 ALA CB C 13 18.148 . . 1 . . . . . . . . 4315 1 26 . 1 1 7 7 LEU N N 15 125.71 . . 1 . . . . . . . . 4315 1 27 . 1 1 7 7 LEU H H 1 8.101 . . 1 . . . . . . . . 4315 1 28 . 1 1 7 7 LEU CA C 13 52.178 . . 1 . . . . . . . . 4315 1 29 . 1 1 7 7 LEU CB C 13 41.778 . . 1 . . . . . . . . 4315 1 30 . 1 1 8 8 PRO C C 13 173.77 . . 1 . . . . . . . . 4315 1 31 . 1 1 8 8 PRO CA C 13 62.588 . . 1 . . . . . . . . 4315 1 32 . 1 1 8 8 PRO CB C 13 30.598 . . 1 . . . . . . . . 4315 1 33 . 1 1 9 9 TYR N N 15 113.8 . . 1 . . . . . . . . 4315 1 34 . 1 1 9 9 TYR H H 1 6.094 . . 1 . . . . . . . . 4315 1 35 . 1 1 9 9 TYR C C 13 174.48 . . 1 . . . . . . . . 4315 1 36 . 1 1 9 9 TYR CA C 13 52.708 . . 1 . . . . . . . . 4315 1 37 . 1 1 9 9 TYR CB C 13 39.108 . . 1 . . . . . . . . 4315 1 38 . 1 1 10 10 ALA N N 15 119.63 . . 1 . . . . . . . . 4315 1 39 . 1 1 10 10 ALA H H 1 8.517 . . 1 . . . . . . . . 4315 1 40 . 1 1 10 10 ALA C C 13 178.86 . . 1 . . . . . . . . 4315 1 41 . 1 1 10 10 ALA CA C 13 51.688 . . 1 . . . . . . . . 4315 1 42 . 1 1 10 10 ALA CB C 13 19.668 . . 1 . . . . . . . . 4315 1 43 . 1 1 11 11 LYS N N 15 116.43 . . 1 . . . . . . . . 4315 1 44 . 1 1 11 11 LYS H H 1 8.519 . . 1 . . . . . . . . 4315 1 45 . 1 1 11 11 LYS C C 13 175.06 . . 1 . . . . . . . . 4315 1 46 . 1 1 11 11 LYS CA C 13 58.918 . . 1 . . . . . . . . 4315 1 47 . 1 1 11 11 LYS CB C 13 31.908 . . 1 . . . . . . . . 4315 1 48 . 1 1 12 12 ASP N N 15 111.13 . . 1 . . . . . . . . 4315 1 49 . 1 1 12 12 ASP H H 1 7.963 . . 1 . . . . . . . . 4315 1 50 . 1 1 12 12 ASP C C 13 178.66 . . 1 . . . . . . . . 4315 1 51 . 1 1 12 12 ASP CA C 13 51.908 . . 1 . . . . . . . . 4315 1 52 . 1 1 12 12 ASP CB C 13 40.228 . . 1 . . . . . . . . 4315 1 53 . 1 1 13 13 ALA N N 15 120.11 . . 1 . . . . . . . . 4315 1 54 . 1 1 13 13 ALA H H 1 7.926 . . 1 . . . . . . . . 4315 1 55 . 1 1 13 13 ALA C C 13 178.17 . . 1 . . . . . . . . 4315 1 56 . 1 1 13 13 ALA CA C 13 53.908 . . 1 . . . . . . . . 4315 1 57 . 1 1 13 13 ALA CB C 13 20.498 . . 1 . . . . . . . . 4315 1 58 . 1 1 14 14 LEU N N 15 114.09 . . 1 . . . . . . . . 4315 1 59 . 1 1 14 14 LEU H H 1 8.488 . . 1 . . . . . . . . 4315 1 60 . 1 1 14 14 LEU C C 13 176.77 . . 1 . . . . . . . . 4315 1 61 . 1 1 14 14 LEU CA C 13 52.478 . . 1 . . . . . . . . 4315 1 62 . 1 1 14 14 LEU CB C 13 39.008 . . 1 . . . . . . . . 4315 1 63 . 1 1 15 15 ALA N N 15 125.63 . . 1 . . . . . . . . 4315 1 64 . 1 1 15 15 ALA H H 1 7.119 . . 1 . . . . . . . . 4315 1 65 . 1 1 15 15 ALA CA C 13 51.428 . . 1 . . . . . . . . 4315 1 66 . 1 1 15 15 ALA CB C 13 16.918 . . 1 . . . . . . . . 4315 1 67 . 1 1 16 16 PRO CA C 13 62.758 . . 1 . . . . . . . . 4315 1 68 . 1 1 16 16 PRO CB C 13 33.428 . . 1 . . . . . . . . 4315 1 69 . 1 1 17 17 HIS N N 15 126.31 . . 1 . . . . . . . . 4315 1 70 . 1 1 17 17 HIS H H 1 7.763 . . 1 . . . . . . . . 4315 1 71 . 1 1 17 17 HIS CA C 13 58.338 . . 1 . . . . . . . . 4315 1 72 . 1 1 17 17 HIS CB C 13 31.208 . . 1 . . . . . . . . 4315 1 73 . 1 1 19 19 SER C C 13 175.07 . . 1 . . . . . . . . 4315 1 74 . 1 1 19 19 SER CA C 13 58.498 . . 1 . . . . . . . . 4315 1 75 . 1 1 19 19 SER CB C 13 65.198 . . 1 . . . . . . . . 4315 1 76 . 1 1 20 20 ALA N N 15 121.18 . . 1 . . . . . . . . 4315 1 77 . 1 1 20 20 ALA H H 1 9.057 . . 1 . . . . . . . . 4315 1 78 . 1 1 20 20 ALA C C 13 180.29 . . 1 . . . . . . . . 4315 1 79 . 1 1 20 20 ALA CA C 13 54.018 . . 1 . . . . . . . . 4315 1 80 . 1 1 20 20 ALA CB C 13 17.828 . . 1 . . . . . . . . 4315 1 81 . 1 1 21 21 GLU N N 15 119.2 . . 1 . . . . . . . . 4315 1 82 . 1 1 21 21 GLU H H 1 8.249 . . 1 . . . . . . . . 4315 1 83 . 1 1 21 21 GLU CA C 13 56.768 . . 1 . . . . . . . . 4315 1 84 . 1 1 21 21 GLU CB C 13 28.988 . . 1 . . . . . . . . 4315 1 85 . 1 1 36 36 THR C C 13 176.74 . . 1 . . . . . . . . 4315 1 86 . 1 1 36 36 THR CA C 13 66.118 . . 1 . . . . . . . . 4315 1 87 . 1 1 36 36 THR CB C 13 68.898 . . 1 . . . . . . . . 4315 1 88 . 1 1 37 37 ASN N N 15 119.29 . . 1 . . . . . . . . 4315 1 89 . 1 1 37 37 ASN H H 1 8.956 . . 1 . . . . . . . . 4315 1 90 . 1 1 37 37 ASN CA C 13 54.938 . . 1 . . . . . . . . 4315 1 91 . 1 1 37 37 ASN CB C 13 36.488 . . 1 . . . . . . . . 4315 1 92 . 1 1 38 38 LEU C C 13 177.61 . . 1 . . . . . . . . 4315 1 93 . 1 1 38 38 LEU CA C 13 58.198 . . 1 . . . . . . . . 4315 1 94 . 1 1 38 38 LEU CB C 13 41.308 . . 1 . . . . . . . . 4315 1 95 . 1 1 39 39 ASN N N 15 115.64 . . 1 . . . . . . . . 4315 1 96 . 1 1 39 39 ASN H H 1 8.465 . . 1 . . . . . . . . 4315 1 97 . 1 1 39 39 ASN C C 13 178.59 . . 1 . . . . . . . . 4315 1 98 . 1 1 39 39 ASN CA C 13 55.318 . . 1 . . . . . . . . 4315 1 99 . 1 1 39 39 ASN CB C 13 37.628 . . 1 . . . . . . . . 4315 1 100 . 1 1 40 40 ASN N N 15 117.02 . . 1 . . . . . . . . 4315 1 101 . 1 1 40 40 ASN H H 1 8.127 . . 1 . . . . . . . . 4315 1 102 . 1 1 40 40 ASN C C 13 177.69 . . 1 . . . . . . . . 4315 1 103 . 1 1 40 40 ASN CA C 13 55.368 . . 1 . . . . . . . . 4315 1 104 . 1 1 40 40 ASN CB C 13 38.338 . . 1 . . . . . . . . 4315 1 105 . 1 1 41 41 LEU N N 15 119.2 . . 1 . . . . . . . . 4315 1 106 . 1 1 41 41 LEU H H 1 8.249 . . 1 . . . . . . . . 4315 1 107 . 1 1 41 41 LEU C C 13 179.58 . . 1 . . . . . . . . 4315 1 108 . 1 1 41 41 LEU CA C 13 56.768 . . 1 . . . . . . . . 4315 1 109 . 1 1 41 41 LEU CB C 13 43.438 . . 1 . . . . . . . . 4315 1 110 . 1 1 42 42 ILE N N 15 106.92 . . 1 . . . . . . . . 4315 1 111 . 1 1 42 42 ILE H H 1 7.931 . . 1 . . . . . . . . 4315 1 112 . 1 1 42 42 ILE C C 13 178.1 . . 1 . . . . . . . . 4315 1 113 . 1 1 42 42 ILE CA C 13 60.878 . . 1 . . . . . . . . 4315 1 114 . 1 1 42 42 ILE CB C 13 38.788 . . 1 . . . . . . . . 4315 1 115 . 1 1 43 43 LYS N N 15 126.35 . . 1 . . . . . . . . 4315 1 116 . 1 1 43 43 LYS H H 1 7.273 . . 1 . . . . . . . . 4315 1 117 . 1 1 43 43 LYS C C 13 177.88 . . 1 . . . . . . . . 4315 1 118 . 1 1 43 43 LYS CA C 13 57.688 . . 1 . . . . . . . . 4315 1 119 . 1 1 43 43 LYS CB C 13 31.468 . . 1 . . . . . . . . 4315 1 120 . 1 1 44 44 GLY N N 15 114.72 . . 1 . . . . . . . . 4315 1 121 . 1 1 44 44 GLY H H 1 9.429 . . 1 . . . . . . . . 4315 1 122 . 1 1 44 44 GLY C C 13 174.54 . . 1 . . . . . . . . 4315 1 123 . 1 1 44 44 GLY CA C 13 45.678 . . 1 . . . . . . . . 4315 1 124 . 1 1 45 45 THR N N 15 109.43 . . 1 . . . . . . . . 4315 1 125 . 1 1 45 45 THR H H 1 7.992 . . 1 . . . . . . . . 4315 1 126 . 1 1 45 45 THR C C 13 176.44 . . 1 . . . . . . . . 4315 1 127 . 1 1 45 45 THR CA C 13 60.158 . . 1 . . . . . . . . 4315 1 128 . 1 1 45 45 THR CB C 13 73.508 . . 1 . . . . . . . . 4315 1 129 . 1 1 46 46 ALA N N 15 121.75 . . 1 . . . . . . . . 4315 1 130 . 1 1 46 46 ALA H H 1 8.827 . . 1 . . . . . . . . 4315 1 131 . 1 1 46 46 ALA C C 13 178.2 . . 1 . . . . . . . . 4315 1 132 . 1 1 46 46 ALA CA C 13 52.838 . . 1 . . . . . . . . 4315 1 133 . 1 1 46 46 ALA CB C 13 17.698 . . 1 . . . . . . . . 4315 1 134 . 1 1 47 47 PHE N N 15 113.7 . . 1 . . . . . . . . 4315 1 135 . 1 1 47 47 PHE H H 1 8.025 . . 1 . . . . . . . . 4315 1 136 . 1 1 47 47 PHE C C 13 176.74 . . 1 . . . . . . . . 4315 1 137 . 1 1 47 47 PHE CA C 13 58.908 . . 1 . . . . . . . . 4315 1 138 . 1 1 47 47 PHE CB C 13 39.338 . . 1 . . . . . . . . 4315 1 139 . 1 1 48 48 GLU N N 15 118.32 . . 1 . . . . . . . . 4315 1 140 . 1 1 48 48 GLU H H 1 7.426 . . 1 . . . . . . . . 4315 1 141 . 1 1 48 48 GLU C C 13 177.19 . . 1 . . . . . . . . 4315 1 142 . 1 1 48 48 GLU CA C 13 58.738 . . 1 . . . . . . . . 4315 1 143 . 1 1 48 48 GLU CB C 13 29.028 . . 1 . . . . . . . . 4315 1 144 . 1 1 49 49 GLY N N 15 111.34 . . 1 . . . . . . . . 4315 1 145 . 1 1 49 49 GLY H H 1 8.418 . . 1 . . . . . . . . 4315 1 146 . 1 1 49 49 GLY C C 13 174.54 . . 1 . . . . . . . . 4315 1 147 . 1 1 49 49 GLY CA C 13 44.728 . . 1 . . . . . . . . 4315 1 148 . 1 1 50 50 LYS N N 15 119.78 . . 1 . . . . . . . . 4315 1 149 . 1 1 50 50 LYS H H 1 7.53 . . 1 . . . . . . . . 4315 1 150 . 1 1 50 50 LYS C C 13 176.52 . . 1 . . . . . . . . 4315 1 151 . 1 1 50 50 LYS CA C 13 54.418 . . 1 . . . . . . . . 4315 1 152 . 1 1 50 50 LYS CB C 13 33.898 . . 1 . . . . . . . . 4315 1 153 . 1 1 51 51 SER N N 15 116.22 . . 1 . . . . . . . . 4315 1 154 . 1 1 51 51 SER H H 1 8.945 . . 1 . . . . . . . . 4315 1 155 . 1 1 51 51 SER C C 13 174.96 . . 1 . . . . . . . . 4315 1 156 . 1 1 51 51 SER CA C 13 57.148 . . 1 . . . . . . . . 4315 1 157 . 1 1 51 51 SER CB C 13 65.158 . . 1 . . . . . . . . 4315 1 158 . 1 1 52 52 LEU N N 15 121.48 . . 1 . . . . . . . . 4315 1 159 . 1 1 52 52 LEU H H 1 9.214 . . 1 . . . . . . . . 4315 1 160 . 1 1 52 52 LEU C C 13 178.75 . . 1 . . . . . . . . 4315 1 161 . 1 1 52 52 LEU CA C 13 57.908 . . 1 . . . . . . . . 4315 1 162 . 1 1 52 52 LEU CB C 13 41.698 . . 1 . . . . . . . . 4315 1 163 . 1 1 53 53 GLU N N 15 115.95 . . 1 . . . . . . . . 4315 1 164 . 1 1 53 53 GLU H H 1 9.407 . . 1 . . . . . . . . 4315 1 165 . 1 1 53 53 GLU C C 13 178.22 . . 1 . . . . . . . . 4315 1 166 . 1 1 53 53 GLU CA C 13 61.118 . . 1 . . . . . . . . 4315 1 167 . 1 1 53 53 GLU CB C 13 27.838 . . 1 . . . . . . . . 4315 1 168 . 1 1 54 54 GLU N N 15 117.42 . . 1 . . . . . . . . 4315 1 169 . 1 1 54 54 GLU H H 1 7.71 . . 1 . . . . . . . . 4315 1 170 . 1 1 54 54 GLU CA C 13 58.678 . . 1 . . . . . . . . 4315 1 171 . 1 1 54 54 GLU CB C 13 29.838 . . 1 . . . . . . . . 4315 1 172 . 1 1 56 56 ILE C C 13 176.03 . . 1 . . . . . . . . 4315 1 173 . 1 1 56 56 ILE CA C 13 65.668 . . 1 . . . . . . . . 4315 1 174 . 1 1 56 56 ILE CB C 13 37.548 . . 1 . . . . . . . . 4315 1 175 . 1 1 57 57 ARG N N 15 112.96 . . 1 . . . . . . . . 4315 1 176 . 1 1 57 57 ARG H H 1 7.468 . . 1 . . . . . . . . 4315 1 177 . 1 1 57 57 ARG C C 13 176.47 . . 1 . . . . . . . . 4315 1 178 . 1 1 57 57 ARG CA C 13 57.728 . . 1 . . . . . . . . 4315 1 179 . 1 1 57 57 ARG CB C 13 30.468 . . 1 . . . . . . . . 4315 1 180 . 1 1 58 58 SER N N 15 110.94 . . 1 . . . . . . . . 4315 1 181 . 1 1 58 58 SER H H 1 7.736 . . 1 . . . . . . . . 4315 1 182 . 1 1 58 58 SER C C 13 173.07 . . 1 . . . . . . . . 4315 1 183 . 1 1 58 58 SER CA C 13 57.588 . . 1 . . . . . . . . 4315 1 184 . 1 1 58 58 SER CB C 13 65.288 . . 1 . . . . . . . . 4315 1 185 . 1 1 59 59 SER N N 15 114.77 . . 1 . . . . . . . . 4315 1 186 . 1 1 59 59 SER H H 1 7.459 . . 1 . . . . . . . . 4315 1 187 . 1 1 59 59 SER C C 13 173.05 . . 1 . . . . . . . . 4315 1 188 . 1 1 59 59 SER CA C 13 57.228 . . 1 . . . . . . . . 4315 1 189 . 1 1 59 59 SER CB C 13 68.258 . . 1 . . . . . . . . 4315 1 190 . 1 1 60 60 GLU N N 15 115.29 . . 1 . . . . . . . . 4315 1 191 . 1 1 60 60 GLU H H 1 8.607 . . 1 . . . . . . . . 4315 1 192 . 1 1 60 60 GLU C C 13 177 . . 1 . . . . . . . . 4315 1 193 . 1 1 60 60 GLU CA C 13 54.048 . . 1 . . . . . . . . 4315 1 194 . 1 1 60 60 GLU CB C 13 33.258 . . 1 . . . . . . . . 4315 1 195 . 1 1 61 61 GLY N N 15 108.89 . . 1 . . . . . . . . 4315 1 196 . 1 1 61 61 GLY H H 1 8.803 . . 1 . . . . . . . . 4315 1 197 . 1 1 61 61 GLY C C 13 174.71 . . 1 . . . . . . . . 4315 1 198 . 1 1 61 61 GLY CA C 13 46.148 . . 1 . . . . . . . . 4315 1 199 . 1 1 62 62 GLY N N 15 111.44 . . 1 . . . . . . . . 4315 1 200 . 1 1 62 62 GLY H H 1 8.84 . . 1 . . . . . . . . 4315 1 201 . 1 1 62 62 GLY C C 13 177.14 . . 1 . . . . . . . . 4315 1 202 . 1 1 62 62 GLY CA C 13 47.178 . . 1 . . . . . . . . 4315 1 203 . 1 1 63 63 VAL N N 15 122.67 . . 1 . . . . . . . . 4315 1 204 . 1 1 63 63 VAL H H 1 8.359 . . 1 . . . . . . . . 4315 1 205 . 1 1 63 63 VAL C C 13 175.84 . . 1 . . . . . . . . 4315 1 206 . 1 1 63 63 VAL CA C 13 67.328 . . 1 . . . . . . . . 4315 1 207 . 1 1 63 63 VAL CB C 13 31.358 . . 1 . . . . . . . . 4315 1 208 . 1 1 64 64 PHE N N 15 119.3 . . 1 . . . . . . . . 4315 1 209 . 1 1 64 64 PHE H H 1 6.403 . . 1 . . . . . . . . 4315 1 210 . 1 1 64 64 PHE CA C 13 62.068 . . 1 . . . . . . . . 4315 1 211 . 1 1 64 64 PHE CB C 13 37.518 . . 1 . . . . . . . . 4315 1 212 . 1 1 82 82 PRO C C 13 175.67 . . 1 . . . . . . . . 4315 1 213 . 1 1 82 82 PRO CA C 13 60.928 . . 1 . . . . . . . . 4315 1 214 . 1 1 82 82 PRO CB C 13 31.658 . . 1 . . . . . . . . 4315 1 215 . 1 1 83 83 ASN N N 15 115.39 . . 1 . . . . . . . . 4315 1 216 . 1 1 83 83 ASN H H 1 8.753 . . 1 . . . . . . . . 4315 1 217 . 1 1 83 83 ASN C C 13 174.26 . . 1 . . . . . . . . 4315 1 218 . 1 1 83 83 ASN CA C 13 53.688 . . 1 . . . . . . . . 4315 1 219 . 1 1 83 83 ASN CB C 13 37.518 . . 1 . . . . . . . . 4315 1 220 . 1 1 84 84 ALA N N 15 124.32 . . 1 . . . . . . . . 4315 1 221 . 1 1 84 84 ALA H H 1 8.835 . . 1 . . . . . . . . 4315 1 222 . 1 1 84 84 ALA C C 13 177.14 . . 1 . . . . . . . . 4315 1 223 . 1 1 84 84 ALA CA C 13 50.528 . . 1 . . . . . . . . 4315 1 224 . 1 1 84 84 ALA CB C 13 19.028 . . 1 . . . . . . . . 4315 1 225 . 1 1 85 85 GLY N N 15 111.63 . . 1 . . . . . . . . 4315 1 226 . 1 1 85 85 GLY H H 1 8.569 . . 1 . . . . . . . . 4315 1 227 . 1 1 85 85 GLY C C 13 174.85 . . 1 . . . . . . . . 4315 1 228 . 1 1 85 85 GLY CA C 13 45.638 . . 1 . . . . . . . . 4315 1 229 . 1 1 86 86 GLY N N 15 107.51 . . 1 . . . . . . . . 4315 1 230 . 1 1 86 86 GLY H H 1 8.097 . . 1 . . . . . . . . 4315 1 231 . 1 1 86 86 GLY C C 13 174.1 . . 1 . . . . . . . . 4315 1 232 . 1 1 86 86 GLY CA C 13 44.668 . . 1 . . . . . . . . 4315 1 233 . 1 1 87 87 GLU N N 15 122.21 . . 1 . . . . . . . . 4315 1 234 . 1 1 87 87 GLU H H 1 8.452 . . 1 . . . . . . . . 4315 1 235 . 1 1 87 87 GLU CA C 13 53.038 . . 1 . . . . . . . . 4315 1 236 . 1 1 87 87 GLU CB C 13 28.738 . . 1 . . . . . . . . 4315 1 237 . 1 1 88 88 PRO C C 13 174.89 . . 1 . . . . . . . . 4315 1 238 . 1 1 88 88 PRO CA C 13 61.158 . . 1 . . . . . . . . 4315 1 239 . 1 1 88 88 PRO CB C 13 30.878 . . 1 . . . . . . . . 4315 1 240 . 1 1 89 89 THR N N 15 109.49 . . 1 . . . . . . . . 4315 1 241 . 1 1 89 89 THR H H 1 8.187 . . 1 . . . . . . . . 4315 1 242 . 1 1 89 89 THR C C 13 175.94 . . 1 . . . . . . . . 4315 1 243 . 1 1 89 89 THR CA C 13 59.278 . . 1 . . . . . . . . 4315 1 244 . 1 1 89 89 THR CB C 13 72.148 . . 1 . . . . . . . . 4315 1 245 . 1 1 90 90 GLY N N 15 108.21 . . 1 . . . . . . . . 4315 1 246 . 1 1 90 90 GLY H H 1 8.657 . . 1 . . . . . . . . 4315 1 247 . 1 1 90 90 GLY C C 13 175.63 . . 1 . . . . . . . . 4315 1 248 . 1 1 90 90 GLY CA C 13 45.898 . . 1 . . . . . . . . 4315 1 249 . 1 1 91 91 LYS N N 15 124.25 . . 1 . . . . . . . . 4315 1 250 . 1 1 91 91 LYS H H 1 8.768 . . 1 . . . . . . . . 4315 1 251 . 1 1 91 91 LYS C C 13 179.91 . . 1 . . . . . . . . 4315 1 252 . 1 1 91 91 LYS CA C 13 58.318 . . 1 . . . . . . . . 4315 1 253 . 1 1 91 91 LYS CB C 13 31.808 . . 1 . . . . . . . . 4315 1 254 . 1 1 92 92 VAL N N 15 118.26 . . 1 . . . . . . . . 4315 1 255 . 1 1 92 92 VAL H H 1 8.491 . . 1 . . . . . . . . 4315 1 256 . 1 1 92 92 VAL C C 13 176.89 . . 1 . . . . . . . . 4315 1 257 . 1 1 92 92 VAL CA C 13 65.638 . . 1 . . . . . . . . 4315 1 258 . 1 1 92 92 VAL CB C 13 30.998 . . 1 . . . . . . . . 4315 1 259 . 1 1 93 93 ALA N N 15 120.56 . . 1 . . . . . . . . 4315 1 260 . 1 1 93 93 ALA H H 1 6.475 . . 1 . . . . . . . . 4315 1 261 . 1 1 93 93 ALA C C 13 180.23 . . 1 . . . . . . . . 4315 1 262 . 1 1 93 93 ALA CA C 13 54.378 . . 1 . . . . . . . . 4315 1 263 . 1 1 93 93 ALA CB C 13 16.828 . . 1 . . . . . . . . 4315 1 264 . 1 1 94 94 GLU N N 15 117.88 . . 1 . . . . . . . . 4315 1 265 . 1 1 94 94 GLU H H 1 7.969 . . 1 . . . . . . . . 4315 1 266 . 1 1 94 94 GLU C C 13 178.98 . . 1 . . . . . . . . 4315 1 267 . 1 1 94 94 GLU CA C 13 58.548 . . 1 . . . . . . . . 4315 1 268 . 1 1 94 94 GLU CB C 13 29.498 . . 1 . . . . . . . . 4315 1 269 . 1 1 95 95 ALA N N 15 122.62 . . 1 . . . . . . . . 4315 1 270 . 1 1 95 95 ALA H H 1 8.104 . . 1 . . . . . . . . 4315 1 271 . 1 1 95 95 ALA CA C 13 54.368 . . 1 . . . . . . . . 4315 1 272 . 1 1 95 95 ALA CB C 13 18.118 . . 1 . . . . . . . . 4315 1 273 . 1 1 96 96 ILE C C 13 177.91 . . 1 . . . . . . . . 4315 1 274 . 1 1 96 96 ILE CA C 13 64.988 . . 1 . . . . . . . . 4315 1 275 . 1 1 96 96 ILE CB C 13 37.128 . . 1 . . . . . . . . 4315 1 276 . 1 1 97 97 ALA N N 15 122.87 . . 1 . . . . . . . . 4315 1 277 . 1 1 97 97 ALA H H 1 8.267 . . 1 . . . . . . . . 4315 1 278 . 1 1 97 97 ALA C C 13 179.99 . . 1 . . . . . . . . 4315 1 279 . 1 1 97 97 ALA CA C 13 54.958 . . 1 . . . . . . . . 4315 1 280 . 1 1 97 97 ALA CB C 13 17.258 . . 1 . . . . . . . . 4315 1 281 . 1 1 98 98 ALA N N 15 118.53 . . 1 . . . . . . . . 4315 1 282 . 1 1 98 98 ALA H H 1 8.062 . . 1 . . . . . . . . 4315 1 283 . 1 1 98 98 ALA C C 13 179.93 . . 1 . . . . . . . . 4315 1 284 . 1 1 98 98 ALA CA C 13 54.268 . . 1 . . . . . . . . 4315 1 285 . 1 1 98 98 ALA CB C 13 17.898 . . 1 . . . . . . . . 4315 1 286 . 1 1 99 99 SER N N 15 110.48 . . 1 . . . . . . . . 4315 1 287 . 1 1 99 99 SER H H 1 7.5 . . 1 . . . . . . . . 4315 1 288 . 1 1 99 99 SER C C 13 174.45 . . 1 . . . . . . . . 4315 1 289 . 1 1 99 99 SER CA C 13 61.308 . . 1 . . . . . . . . 4315 1 290 . 1 1 99 99 SER CB C 13 64.778 . . 1 . . . . . . . . 4315 1 291 . 1 1 100 100 PHE N N 15 115.3 . . 1 . . . . . . . . 4315 1 292 . 1 1 100 100 PHE H H 1 8.491 . . 1 . . . . . . . . 4315 1 293 . 1 1 100 100 PHE C C 13 175.51 . . 1 . . . . . . . . 4315 1 294 . 1 1 100 100 PHE CA C 13 57.738 . . 1 . . . . . . . . 4315 1 295 . 1 1 100 100 PHE CB C 13 40.548 . . 1 . . . . . . . . 4315 1 296 . 1 1 101 101 GLY N N 15 113.55 . . 1 . . . . . . . . 4315 1 297 . 1 1 101 101 GLY H H 1 8.016 . . 1 . . . . . . . . 4315 1 298 . 1 1 101 101 GLY C C 13 174.87 . . 1 . . . . . . . . 4315 1 299 . 1 1 101 101 GLY CA C 13 46.338 . . 1 . . . . . . . . 4315 1 300 . 1 1 102 102 SER N N 15 109.38 . . 1 . . . . . . . . 4315 1 301 . 1 1 102 102 SER H H 1 7.524 . . 1 . . . . . . . . 4315 1 302 . 1 1 102 102 SER C C 13 173.74 . . 1 . . . . . . . . 4315 1 303 . 1 1 102 102 SER CA C 13 57.038 . . 1 . . . . . . . . 4315 1 304 . 1 1 102 102 SER CB C 13 66.138 . . 1 . . . . . . . . 4315 1 305 . 1 1 103 103 PHE N N 15 122.39 . . 1 . . . . . . . . 4315 1 306 . 1 1 103 103 PHE H H 1 9.371 . . 1 . . . . . . . . 4315 1 307 . 1 1 103 103 PHE C C 13 176.09 . . 1 . . . . . . . . 4315 1 308 . 1 1 103 103 PHE CA C 13 61.208 . . 1 . . . . . . . . 4315 1 309 . 1 1 103 103 PHE CB C 13 37.828 . . 1 . . . . . . . . 4315 1 310 . 1 1 104 104 ALA N N 15 120.75 . . 1 . . . . . . . . 4315 1 311 . 1 1 104 104 ALA H H 1 8.663 . . 1 . . . . . . . . 4315 1 312 . 1 1 104 104 ALA C C 13 180.71 . . 1 . . . . . . . . 4315 1 313 . 1 1 104 104 ALA CA C 13 54.848 . . 1 . . . . . . . . 4315 1 314 . 1 1 104 104 ALA CB C 13 17.518 . . 1 . . . . . . . . 4315 1 315 . 1 1 105 105 ASP N N 15 118.31 . . 1 . . . . . . . . 4315 1 316 . 1 1 105 105 ASP H H 1 7.883 . . 1 . . . . . . . . 4315 1 317 . 1 1 105 105 ASP C C 13 178.04 . . 1 . . . . . . . . 4315 1 318 . 1 1 105 105 ASP CA C 13 57.358 . . 1 . . . . . . . . 4315 1 319 . 1 1 105 105 ASP CB C 13 41.258 . . 1 . . . . . . . . 4315 1 320 . 1 1 106 106 PHE N N 15 120.31 . . 1 . . . . . . . . 4315 1 321 . 1 1 106 106 PHE H H 1 7.546 . . 1 . . . . . . . . 4315 1 322 . 1 1 106 106 PHE CA C 13 59.628 . . 1 . . . . . . . . 4315 1 323 . 1 1 106 106 PHE CB C 13 38.348 . . 1 . . . . . . . . 4315 1 324 . 1 1 107 107 LYS C C 13 180 . . 1 . . . . . . . . 4315 1 325 . 1 1 107 107 LYS CA C 13 58.118 . . 1 . . . . . . . . 4315 1 326 . 1 1 107 107 LYS CB C 13 31.288 . . 1 . . . . . . . . 4315 1 327 . 1 1 108 108 ALA N N 15 122.76 . . 1 . . . . . . . . 4315 1 328 . 1 1 108 108 ALA H H 1 7.651 . . 1 . . . . . . . . 4315 1 329 . 1 1 108 108 ALA CA C 13 54.668 . . 1 . . . . . . . . 4315 1 330 . 1 1 108 108 ALA CB C 13 17.618 . . 1 . . . . . . . . 4315 1 331 . 1 1 111 111 THR C C 13 175.13 . . 1 . . . . . . . . 4315 1 332 . 1 1 111 111 THR CA C 13 67.478 . . 1 . . . . . . . . 4315 1 333 . 1 1 111 111 THR CB C 13 69.138 . . 1 . . . . . . . . 4315 1 334 . 1 1 112 112 ASP N N 15 119.23 . . 1 . . . . . . . . 4315 1 335 . 1 1 112 112 ASP H H 1 7.982 . . 1 . . . . . . . . 4315 1 336 . 1 1 112 112 ASP C C 13 177.47 . . 1 . . . . . . . . 4315 1 337 . 1 1 112 112 ASP CA C 13 57.318 . . 1 . . . . . . . . 4315 1 338 . 1 1 112 112 ASP CB C 13 41.788 . . 1 . . . . . . . . 4315 1 339 . 1 1 113 113 ALA N N 15 118.91 . . 1 . . . . . . . . 4315 1 340 . 1 1 113 113 ALA H H 1 7.771 . . 1 . . . . . . . . 4315 1 341 . 1 1 113 113 ALA CA C 13 54.248 . . 1 . . . . . . . . 4315 1 342 . 1 1 113 113 ALA CB C 13 18.068 . . 1 . . . . . . . . 4315 1 343 . 1 1 115 115 ILE C C 13 177.94 . . 1 . . . . . . . . 4315 1 344 . 1 1 115 115 ILE CA C 13 64.298 . . 1 . . . . . . . . 4315 1 345 . 1 1 115 115 ILE CB C 13 36.998 . . 1 . . . . . . . . 4315 1 346 . 1 1 116 116 LYS N N 15 117.37 . . 1 . . . . . . . . 4315 1 347 . 1 1 116 116 LYS H H 1 7.904 . . 1 . . . . . . . . 4315 1 348 . 1 1 116 116 LYS C C 13 176.55 . . 1 . . . . . . . . 4315 1 349 . 1 1 116 116 LYS CA C 13 57.058 . . 1 . . . . . . . . 4315 1 350 . 1 1 116 116 LYS CB C 13 32.718 . . 1 . . . . . . . . 4315 1 351 . 1 1 117 117 ASN N N 15 118.25 . . 1 . . . . . . . . 4315 1 352 . 1 1 117 117 ASN H H 1 6.851 . . 1 . . . . . . . . 4315 1 353 . 1 1 117 117 ASN C C 13 174.11 . . 1 . . . . . . . . 4315 1 354 . 1 1 117 117 ASN CA C 13 53.348 . . 1 . . . . . . . . 4315 1 355 . 1 1 117 117 ASN CB C 13 36.808 . . 1 . . . . . . . . 4315 1 356 . 1 1 118 118 PHE N N 15 131.61 . . 1 . . . . . . . . 4315 1 357 . 1 1 118 118 PHE H H 1 8.674 . . 1 . . . . . . . . 4315 1 358 . 1 1 118 118 PHE CA C 13 59.488 . . 1 . . . . . . . . 4315 1 359 . 1 1 118 118 PHE CB C 13 40.298 . . 1 . . . . . . . . 4315 1 360 . 1 1 127 127 LYS C C 13 176.24 . . 1 . . . . . . . . 4315 1 361 . 1 1 127 127 LYS CA C 13 54.218 . . 1 . . . . . . . . 4315 1 362 . 1 1 127 127 LYS CB C 13 34.468 . . 1 . . . . . . . . 4315 1 363 . 1 1 128 128 ASN N N 15 126.78 . . 1 . . . . . . . . 4315 1 364 . 1 1 128 128 ASN H H 1 9.064 . . 1 . . . . . . . . 4315 1 365 . 1 1 128 128 ASN C C 13 177.87 . . 1 . . . . . . . . 4315 1 366 . 1 1 128 128 ASN CA C 13 52.378 . . 1 . . . . . . . . 4315 1 367 . 1 1 128 128 ASN CB C 13 39.618 . . 1 . . . . . . . . 4315 1 368 . 1 1 129 129 SER N N 15 116.28 . . 1 . . . . . . . . 4315 1 369 . 1 1 129 129 SER H H 1 9.206 . . 1 . . . . . . . . 4315 1 370 . 1 1 129 129 SER C C 13 175.05 . . 1 . . . . . . . . 4315 1 371 . 1 1 129 129 SER CA C 13 60.568 . . 1 . . . . . . . . 4315 1 372 . 1 1 129 129 SER CB C 13 62.498 . . 1 . . . . . . . . 4315 1 373 . 1 1 130 130 ASP N N 15 118.84 . . 1 . . . . . . . . 4315 1 374 . 1 1 130 130 ASP H H 1 7.751 . . 1 . . . . . . . . 4315 1 375 . 1 1 130 130 ASP C C 13 177.06 . . 1 . . . . . . . . 4315 1 376 . 1 1 130 130 ASP CA C 13 53.048 . . 1 . . . . . . . . 4315 1 377 . 1 1 130 130 ASP CB C 13 39.978 . . 1 . . . . . . . . 4315 1 378 . 1 1 131 131 GLY N N 15 108.5 . . 1 . . . . . . . . 4315 1 379 . 1 1 131 131 GLY H H 1 8.235 . . 1 . . . . . . . . 4315 1 380 . 1 1 131 131 GLY C C 13 173.8 . . 1 . . . . . . . . 4315 1 381 . 1 1 131 131 GLY CA C 13 44.708 . . 1 . . . . . . . . 4315 1 382 . 1 1 132 132 LYS N N 15 121.02 . . 1 . . . . . . . . 4315 1 383 . 1 1 132 132 LYS H H 1 7.777 . . 1 . . . . . . . . 4315 1 384 . 1 1 132 132 LYS C C 13 175.5 . . 1 . . . . . . . . 4315 1 385 . 1 1 132 132 LYS CA C 13 55.428 . . 1 . . . . . . . . 4315 1 386 . 1 1 132 132 LYS CB C 13 32.438 . . 1 . . . . . . . . 4315 1 387 . 1 1 133 133 LEU N N 15 119.38 . . 1 . . . . . . . . 4315 1 388 . 1 1 133 133 LEU H H 1 8.007 . . 1 . . . . . . . . 4315 1 389 . 1 1 133 133 LEU CA C 13 53.048 . . 1 . . . . . . . . 4315 1 390 . 1 1 133 133 LEU CB C 13 42.668 . . 1 . . . . . . . . 4315 1 391 . 1 1 134 134 ALA C C 13 175.11 . . 1 . . . . . . . . 4315 1 392 . 1 1 134 134 ALA CA C 13 50.938 . . 1 . . . . . . . . 4315 1 393 . 1 1 134 134 ALA CB C 13 22.898 . . 1 . . . . . . . . 4315 1 394 . 1 1 135 135 ILE N N 15 121.56 . . 1 . . . . . . . . 4315 1 395 . 1 1 135 135 ILE H H 1 8.991 . . 1 . . . . . . . . 4315 1 396 . 1 1 135 135 ILE CA C 13 59.488 . . 1 . . . . . . . . 4315 1 397 . 1 1 135 135 ILE CB C 13 39.368 . . 1 . . . . . . . . 4315 1 398 . 1 1 136 136 VAL C C 13 174.47 . . 1 . . . . . . . . 4315 1 399 . 1 1 136 136 VAL CA C 13 59.178 . . 1 . . . . . . . . 4315 1 400 . 1 1 136 136 VAL CB C 13 36.108 . . 1 . . . . . . . . 4315 1 401 . 1 1 137 137 SER N N 15 120.71 . . 1 . . . . . . . . 4315 1 402 . 1 1 137 137 SER H H 1 9.024 . . 1 . . . . . . . . 4315 1 403 . 1 1 137 137 SER CA C 13 57.618 . . 1 . . . . . . . . 4315 1 404 . 1 1 137 137 SER CB C 13 65.188 . . 1 . . . . . . . . 4315 1 405 . 1 1 144 144 PRO C C 13 176.39 . . 1 . . . . . . . . 4315 1 406 . 1 1 144 144 PRO CA C 13 62.158 . . 1 . . . . . . . . 4315 1 407 . 1 1 144 144 PRO CB C 13 31.018 . . 1 . . . . . . . . 4315 1 408 . 1 1 145 145 LEU N N 15 117.72 . . 1 . . . . . . . . 4315 1 409 . 1 1 145 145 LEU H H 1 6.972 . . 1 . . . . . . . . 4315 1 410 . 1 1 145 145 LEU C C 13 177.51 . . 1 . . . . . . . . 4315 1 411 . 1 1 145 145 LEU CA C 13 56.258 . . 1 . . . . . . . . 4315 1 412 . 1 1 145 145 LEU CB C 13 42.248 . . 1 . . . . . . . . 4315 1 413 . 1 1 146 146 THR N N 15 104.91 . . 1 . . . . . . . . 4315 1 414 . 1 1 146 146 THR H H 1 7.242 . . 1 . . . . . . . . 4315 1 415 . 1 1 146 146 THR C C 13 173.8 . . 1 . . . . . . . . 4315 1 416 . 1 1 146 146 THR CA C 13 62.568 . . 1 . . . . . . . . 4315 1 417 . 1 1 146 146 THR CB C 13 67.388 . . 1 . . . . . . . . 4315 1 418 . 1 1 147 147 THR N N 15 113.98 . . 1 . . . . . . . . 4315 1 419 . 1 1 147 147 THR H H 1 7.747 . . 1 . . . . . . . . 4315 1 420 . 1 1 147 147 THR C C 13 172.88 . . 1 . . . . . . . . 4315 1 421 . 1 1 147 147 THR CA C 13 59.858 . . 1 . . . . . . . . 4315 1 422 . 1 1 147 147 THR CB C 13 71.738 . . 1 . . . . . . . . 4315 1 423 . 1 1 148 148 ASP N N 15 116.59 . . 1 . . . . . . . . 4315 1 424 . 1 1 148 148 ASP H H 1 8.22 . . 1 . . . . . . . . 4315 1 425 . 1 1 148 148 ASP C C 13 175.4 . . 1 . . . . . . . . 4315 1 426 . 1 1 148 148 ASP CA C 13 53.218 . . 1 . . . . . . . . 4315 1 427 . 1 1 148 148 ASP CB C 13 39.978 . . 1 . . . . . . . . 4315 1 428 . 1 1 149 149 ALA N N 15 123.25 . . 1 . . . . . . . . 4315 1 429 . 1 1 149 149 ALA H H 1 7.957 . . 1 . . . . . . . . 4315 1 430 . 1 1 149 149 ALA C C 13 176.3 . . 1 . . . . . . . . 4315 1 431 . 1 1 149 149 ALA CA C 13 50.748 . . 1 . . . . . . . . 4315 1 432 . 1 1 149 149 ALA CB C 13 20.468 . . 1 . . . . . . . . 4315 1 433 . 1 1 150 150 THR N N 15 117.13 . . 1 . . . . . . . . 4315 1 434 . 1 1 150 150 THR H H 1 8.648 . . 1 . . . . . . . . 4315 1 435 . 1 1 150 150 THR CA C 13 59.448 . . 1 . . . . . . . . 4315 1 436 . 1 1 150 150 THR CB C 13 71.028 . . 1 . . . . . . . . 4315 1 437 . 1 1 171 171 PRO C C 13 178.79 . . 1 . . . . . . . . 4315 1 438 . 1 1 171 171 PRO CA C 13 66.198 . . 1 . . . . . . . . 4315 1 439 . 1 1 171 171 PRO CB C 13 30.248 . . 1 . . . . . . . . 4315 1 440 . 1 1 172 172 GLY N N 15 106.46 . . 1 . . . . . . . . 4315 1 441 . 1 1 172 172 GLY H H 1 7.094 . . 1 . . . . . . . . 4315 1 442 . 1 1 172 172 GLY CA C 13 46.578 . . 1 . . . . . . . . 4315 1 443 . 1 1 174 174 LEU C C 13 177.43 . . 1 . . . . . . . . 4315 1 444 . 1 1 174 174 LEU CA C 13 54.098 . . 1 . . . . . . . . 4315 1 445 . 1 1 174 174 LEU CB C 13 39.968 . . 1 . . . . . . . . 4315 1 446 . 1 1 175 175 GLU N N 15 116.19 . . 1 . . . . . . . . 4315 1 447 . 1 1 175 175 GLU H H 1 7.619 . . 1 . . . . . . . . 4315 1 448 . 1 1 175 175 GLU C C 13 179.76 . . 1 . . . . . . . . 4315 1 449 . 1 1 175 175 GLU CA C 13 59.318 . . 1 . . . . . . . . 4315 1 450 . 1 1 175 175 GLU CB C 13 29.128 . . 1 . . . . . . . . 4315 1 451 . 1 1 176 176 HIS N N 15 117.11 . . 1 . . . . . . . . 4315 1 452 . 1 1 176 176 HIS H H 1 7.668 . . 1 . . . . . . . . 4315 1 453 . 1 1 176 176 HIS CA C 13 58.728 . . 1 . . . . . . . . 4315 1 454 . 1 1 176 176 HIS CB C 13 29.668 . . 1 . . . . . . . . 4315 1 455 . 1 1 178 178 TRP C C 13 178.08 . . 1 . . . . . . . . 4315 1 456 . 1 1 178 178 TRP CA C 13 58.318 . . 1 . . . . . . . . 4315 1 457 . 1 1 178 178 TRP CB C 13 28.858 . . 1 . . . . . . . . 4315 1 458 . 1 1 179 179 ALA N N 15 118.28 . . 1 . . . . . . . . 4315 1 459 . 1 1 179 179 ALA H H 1 7.184 . . 1 . . . . . . . . 4315 1 460 . 1 1 179 179 ALA CA C 13 52.458 . . 1 . . . . . . . . 4315 1 461 . 1 1 179 179 ALA CB C 13 16.888 . . 1 . . . . . . . . 4315 1 462 . 1 1 182 182 ASN C C 13 176.08 . . 1 . . . . . . . . 4315 1 463 . 1 1 182 182 ASN CA C 13 49.278 . . 1 . . . . . . . . 4315 1 464 . 1 1 182 182 ASN CB C 13 36.418 . . 1 . . . . . . . . 4315 1 465 . 1 1 183 183 TRP N N 15 124.08 . . 1 . . . . . . . . 4315 1 466 . 1 1 183 183 TRP H H 1 7.931 . . 1 . . . . . . . . 4315 1 467 . 1 1 183 183 TRP C C 13 178.53 . . 1 . . . . . . . . 4315 1 468 . 1 1 183 183 TRP CA C 13 58.898 . . 1 . . . . . . . . 4315 1 469 . 1 1 183 183 TRP CB C 13 28.878 . . 1 . . . . . . . . 4315 1 470 . 1 1 184 184 GLU N N 15 119.72 . . 1 . . . . . . . . 4315 1 471 . 1 1 184 184 GLU H H 1 8.05 . . 1 . . . . . . . . 4315 1 472 . 1 1 184 184 GLU C C 13 179.13 . . 1 . . . . . . . . 4315 1 473 . 1 1 184 184 GLU CA C 13 58.868 . . 1 . . . . . . . . 4315 1 474 . 1 1 184 184 GLU CB C 13 28.768 . . 1 . . . . . . . . 4315 1 475 . 1 1 185 185 PHE N N 15 121.65 . . 1 . . . . . . . . 4315 1 476 . 1 1 185 185 PHE H H 1 7.089 . . 1 . . . . . . . . 4315 1 477 . 1 1 185 185 PHE CA C 13 59.578 . . 1 . . . . . . . . 4315 1 478 . 1 1 185 185 PHE CB C 13 39.758 . . 1 . . . . . . . . 4315 1 479 . 1 1 186 186 VAL C C 13 178.03 . . 1 . . . . . . . . 4315 1 480 . 1 1 186 186 VAL CA C 13 65.958 . . 1 . . . . . . . . 4315 1 481 . 1 1 186 186 VAL CB C 13 31.228 . . 1 . . . . . . . . 4315 1 482 . 1 1 187 187 ALA N N 15 119.37 . . 1 . . . . . . . . 4315 1 483 . 1 1 187 187 ALA H H 1 8.403 . . 1 . . . . . . . . 4315 1 484 . 1 1 187 187 ALA C C 13 180.51 . . 1 . . . . . . . . 4315 1 485 . 1 1 187 187 ALA CA C 13 54.748 . . 1 . . . . . . . . 4315 1 486 . 1 1 187 187 ALA CB C 13 17.998 . . 1 . . . . . . . . 4315 1 487 . 1 1 188 188 LYS N N 15 120.31 . . 1 . . . . . . . . 4315 1 488 . 1 1 188 188 LYS H H 1 7.661 . . 1 . . . . . . . . 4315 1 489 . 1 1 188 188 LYS C C 13 179.38 . . 1 . . . . . . . . 4315 1 490 . 1 1 188 188 LYS CA C 13 58.788 . . 1 . . . . . . . . 4315 1 491 . 1 1 188 188 LYS CB C 13 31.488 . . 1 . . . . . . . . 4315 1 492 . 1 1 189 189 ASN N N 15 117.54 . . 1 . . . . . . . . 4315 1 493 . 1 1 189 189 ASN H H 1 7.777 . . 1 . . . . . . . . 4315 1 494 . 1 1 189 189 ASN C C 13 177.02 . . 1 . . . . . . . . 4315 1 495 . 1 1 189 189 ASN CA C 13 54.688 . . 1 . . . . . . . . 4315 1 496 . 1 1 189 189 ASN CB C 13 38.568 . . 1 . . . . . . . . 4315 1 497 . 1 1 190 190 LEU N N 15 120.73 . . 1 . . . . . . . . 4315 1 498 . 1 1 190 190 LEU H H 1 8.202 . . 1 . . . . . . . . 4315 1 499 . 1 1 190 190 LEU C C 13 176.47 . . 1 . . . . . . . . 4315 1 500 . 1 1 190 190 LEU CA C 13 56.338 . . 1 . . . . . . . . 4315 1 501 . 1 1 190 190 LEU CB C 13 42.158 . . 1 . . . . . . . . 4315 1 502 . 1 1 191 191 ALA N N 15 119.91 . . 1 . . . . . . . . 4315 1 503 . 1 1 191 191 ALA H H 1 7.51 . . 1 . . . . . . . . 4315 1 504 . 1 1 191 191 ALA C C 13 176.67 . . 1 . . . . . . . . 4315 1 505 . 1 1 191 191 ALA CA C 13 52.018 . . 1 . . . . . . . . 4315 1 506 . 1 1 191 191 ALA CB C 13 18.588 . . 1 . . . . . . . . 4315 1 507 . 1 1 192 192 ALA N N 15 126.69 . . 1 . . . . . . . . 4315 1 508 . 1 1 192 192 ALA H H 1 7.31 . . 1 . . . . . . . . 4315 1 509 . 1 1 192 192 ALA CA C 13 53.878 . . 1 . . . . . . . . 4315 1 510 . 1 1 192 192 ALA CB C 13 19.598 . . 1 . . . . . . . . 4315 1 stop_ save_