data_16804 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16804 _Entry.Title ; NMR assignments for Thermus thermophilus Rieske protein at pH 5.2 in oxidized state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-30 _Entry.Accession_date 2010-03-30 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'same as title' _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 Kuang-Lung Hsueh . . . 16804 2 John Markley . . . 16804 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16804 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 336 16804 '15N chemical shifts' 131 16804 '1H chemical shifts' 131 16804 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 3 . . 2012-11-09 2010-03-30 update author 'Correct the shifts of 16 TYR H and N; and update the ligand saveframe' 16804 2 . . 2010-08-12 2010-03-30 update BMRB 'Complete entry citation' 16804 1 . . 2010-06-15 2010-03-30 original author 'original release' 16804 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16787 'reduced Rieske Protein' 16804 stop_ save_ ############### # Citations # ############### save_1 _Citation.Sf_category citations _Citation.Sf_framecode 1 _Citation.Entry_ID 16804 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20496909 _Citation.Full_citation . _Citation.Title 'NMR investigations of the Rieske protein from Thermus thermophilus support a coupled proton and electron transfer mechanism.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 132 _Citation.Journal_issue 23 _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 7908 _Citation.Page_last 7918 _Citation.Year 2010 _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 Kuang-Lung Hsueh . . . 16804 1 2 William Westler . M. . 16804 1 3 John Markley . L. . 16804 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'iron sulfur cluster' 16804 1 paramagnetic 16804 1 'Rieske protein' 16804 1 'thermus thermophilus' 16804 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16804 _Assembly.ID 1 _Assembly.Name 'Thermus thermophilus Rieske protein (cofactor bound)' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass 16508 _Assembly.Enzyme_commission_number . _Assembly.Details 'cluster bound to Cys151, Cys132, His134, His154. The molecular weight is apo-protein not for holoprotein.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'Rieske protein' 1 $Rieske_protein A . yes native yes no . 'peptide chain' 'conformers present, but in low population. Primarily, the exchange between oxidized and reduced is 1:1 ratio.' 16804 1 2 '[2Fe-2S] cofactor' 2 $entity_FES B . no native no no . cofactor . 16804 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1NYK . . . . . . 16804 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Rieske_protein _Entity.Sf_category entity _Entity.Sf_framecode Rieske_protein _Entity.Entry_ID 16804 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Rieske_protein _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 ; MTPEKEPLKPGDILVYAQGG GEPKPIRLEELKPGDPFVLA YPMDPKTKVVKSGEAKNTLL VARFDPEELAPEVAQHAAEG VVAYSAVCTLPGPIVSQFVA DEEAALCPCPGPVYDLRHGA QVIAGPPPRPVPQLPVRVED GVLVAAGEFLGPVGVQA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'T46 is the first residue, and A201 is the last one.' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 157 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'water soluble domain of the full length protein' _Entity.Mutation W142F _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 16787 . Rieske_protein . . . . . 100.00 157 98.73 98.73 4.73e-101 . . . . 16804 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 45 MET . 16804 1 2 46 THR . 16804 1 3 47 PRO . 16804 1 4 48 GLU . 16804 1 5 49 LYS . 16804 1 6 50 GLU . 16804 1 7 51 PRO . 16804 1 8 52 LEU . 16804 1 9 53 LYS . 16804 1 10 54 PRO . 16804 1 11 55 GLY . 16804 1 12 56 ASP . 16804 1 13 57 ILE . 16804 1 14 58 LEU . 16804 1 15 59 VAL . 16804 1 16 60 TYR . 16804 1 17 61 ALA . 16804 1 18 62 GLN . 16804 1 19 63 GLY . 16804 1 20 64 GLY . 16804 1 21 65 GLY . 16804 1 22 66 GLU . 16804 1 23 67 PRO . 16804 1 24 68 LYS . 16804 1 25 69 PRO . 16804 1 26 70 ILE . 16804 1 27 71 ARG . 16804 1 28 72 LEU . 16804 1 29 73 GLU . 16804 1 30 74 GLU . 16804 1 31 75 LEU . 16804 1 32 76 LYS . 16804 1 33 77 PRO . 16804 1 34 78 GLY . 16804 1 35 79 ASP . 16804 1 36 80 PRO . 16804 1 37 81 PHE . 16804 1 38 82 VAL . 16804 1 39 83 LEU . 16804 1 40 84 ALA . 16804 1 41 85 TYR . 16804 1 42 86 PRO . 16804 1 43 87 MET . 16804 1 44 88 ASP . 16804 1 45 89 PRO . 16804 1 46 90 LYS . 16804 1 47 91 THR . 16804 1 48 92 LYS . 16804 1 49 93 VAL . 16804 1 50 94 VAL . 16804 1 51 95 LYS . 16804 1 52 96 SER . 16804 1 53 97 GLY . 16804 1 54 98 GLU . 16804 1 55 99 ALA . 16804 1 56 100 LYS . 16804 1 57 101 ASN . 16804 1 58 102 THR . 16804 1 59 103 LEU . 16804 1 60 104 LEU . 16804 1 61 105 VAL . 16804 1 62 106 ALA . 16804 1 63 107 ARG . 16804 1 64 108 PHE . 16804 1 65 109 ASP . 16804 1 66 110 PRO . 16804 1 67 111 GLU . 16804 1 68 112 GLU . 16804 1 69 113 LEU . 16804 1 70 114 ALA . 16804 1 71 115 PRO . 16804 1 72 116 GLU . 16804 1 73 117 VAL . 16804 1 74 118 ALA . 16804 1 75 119 GLN . 16804 1 76 120 HIS . 16804 1 77 121 ALA . 16804 1 78 122 ALA . 16804 1 79 123 GLU . 16804 1 80 124 GLY . 16804 1 81 125 VAL . 16804 1 82 126 VAL . 16804 1 83 127 ALA . 16804 1 84 128 TYR . 16804 1 85 129 SER . 16804 1 86 130 ALA . 16804 1 87 131 VAL . 16804 1 88 132 CYS . 16804 1 89 133 THR . 16804 1 90 134 LEU . 16804 1 91 135 PRO . 16804 1 92 136 GLY . 16804 1 93 137 PRO . 16804 1 94 138 ILE . 16804 1 95 139 VAL . 16804 1 96 140 SER . 16804 1 97 141 GLN . 16804 1 98 142 PHE . 16804 1 99 143 VAL . 16804 1 100 144 ALA . 16804 1 101 145 ASP . 16804 1 102 146 GLU . 16804 1 103 147 GLU . 16804 1 104 148 ALA . 16804 1 105 149 ALA . 16804 1 106 150 LEU . 16804 1 107 151 CYS . 16804 1 108 152 PRO . 16804 1 109 153 CYS . 16804 1 110 154 PRO . 16804 1 111 155 GLY . 16804 1 112 156 PRO . 16804 1 113 157 VAL . 16804 1 114 158 TYR . 16804 1 115 159 ASP . 16804 1 116 160 LEU . 16804 1 117 161 ARG . 16804 1 118 162 HIS . 16804 1 119 163 GLY . 16804 1 120 164 ALA . 16804 1 121 165 GLN . 16804 1 122 166 VAL . 16804 1 123 167 ILE . 16804 1 124 168 ALA . 16804 1 125 169 GLY . 16804 1 126 170 PRO . 16804 1 127 171 PRO . 16804 1 128 172 PRO . 16804 1 129 173 ARG . 16804 1 130 174 PRO . 16804 1 131 175 VAL . 16804 1 132 176 PRO . 16804 1 133 177 GLN . 16804 1 134 178 LEU . 16804 1 135 179 PRO . 16804 1 136 180 VAL . 16804 1 137 181 ARG . 16804 1 138 182 VAL . 16804 1 139 183 GLU . 16804 1 140 184 ASP . 16804 1 141 185 GLY . 16804 1 142 186 VAL . 16804 1 143 187 LEU . 16804 1 144 188 VAL . 16804 1 145 189 ALA . 16804 1 146 190 ALA . 16804 1 147 191 GLY . 16804 1 148 192 GLU . 16804 1 149 193 PHE . 16804 1 150 194 LEU . 16804 1 151 195 GLY . 16804 1 152 196 PRO . 16804 1 153 197 VAL . 16804 1 154 198 GLY . 16804 1 155 199 VAL . 16804 1 156 200 GLN . 16804 1 157 201 ALA . 16804 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 . MET 1 1 16804 1 . THR 2 2 16804 1 . PRO 3 3 16804 1 . GLU 4 4 16804 1 . LYS 5 5 16804 1 . GLU 6 6 16804 1 . PRO 7 7 16804 1 . LEU 8 8 16804 1 . LYS 9 9 16804 1 . PRO 10 10 16804 1 . GLY 11 11 16804 1 . ASP 12 12 16804 1 . ILE 13 13 16804 1 . LEU 14 14 16804 1 . VAL 15 15 16804 1 . TYR 16 16 16804 1 . ALA 17 17 16804 1 . GLN 18 18 16804 1 . GLY 19 19 16804 1 . GLY 20 20 16804 1 . GLY 21 21 16804 1 . GLU 22 22 16804 1 . PRO 23 23 16804 1 . LYS 24 24 16804 1 . PRO 25 25 16804 1 . ILE 26 26 16804 1 . ARG 27 27 16804 1 . LEU 28 28 16804 1 . GLU 29 29 16804 1 . GLU 30 30 16804 1 . LEU 31 31 16804 1 . LYS 32 32 16804 1 . PRO 33 33 16804 1 . GLY 34 34 16804 1 . ASP 35 35 16804 1 . PRO 36 36 16804 1 . PHE 37 37 16804 1 . VAL 38 38 16804 1 . LEU 39 39 16804 1 . ALA 40 40 16804 1 . TYR 41 41 16804 1 . PRO 42 42 16804 1 . MET 43 43 16804 1 . ASP 44 44 16804 1 . PRO 45 45 16804 1 . LYS 46 46 16804 1 . THR 47 47 16804 1 . LYS 48 48 16804 1 . VAL 49 49 16804 1 . VAL 50 50 16804 1 . LYS 51 51 16804 1 . SER 52 52 16804 1 . GLY 53 53 16804 1 . GLU 54 54 16804 1 . ALA 55 55 16804 1 . LYS 56 56 16804 1 . ASN 57 57 16804 1 . THR 58 58 16804 1 . LEU 59 59 16804 1 . LEU 60 60 16804 1 . VAL 61 61 16804 1 . ALA 62 62 16804 1 . ARG 63 63 16804 1 . PHE 64 64 16804 1 . ASP 65 65 16804 1 . PRO 66 66 16804 1 . GLU 67 67 16804 1 . GLU 68 68 16804 1 . LEU 69 69 16804 1 . ALA 70 70 16804 1 . PRO 71 71 16804 1 . GLU 72 72 16804 1 . VAL 73 73 16804 1 . ALA 74 74 16804 1 . GLN 75 75 16804 1 . HIS 76 76 16804 1 . ALA 77 77 16804 1 . ALA 78 78 16804 1 . GLU 79 79 16804 1 . GLY 80 80 16804 1 . VAL 81 81 16804 1 . VAL 82 82 16804 1 . ALA 83 83 16804 1 . TYR 84 84 16804 1 . SER 85 85 16804 1 . ALA 86 86 16804 1 . VAL 87 87 16804 1 . CYS 88 88 16804 1 . THR 89 89 16804 1 . LEU 90 90 16804 1 . PRO 91 91 16804 1 . GLY 92 92 16804 1 . PRO 93 93 16804 1 . ILE 94 94 16804 1 . VAL 95 95 16804 1 . SER 96 96 16804 1 . GLN 97 97 16804 1 . PHE 98 98 16804 1 . VAL 99 99 16804 1 . ALA 100 100 16804 1 . ASP 101 101 16804 1 . GLU 102 102 16804 1 . GLU 103 103 16804 1 . ALA 104 104 16804 1 . ALA 105 105 16804 1 . LEU 106 106 16804 1 . CYS 107 107 16804 1 . PRO 108 108 16804 1 . CYS 109 109 16804 1 . PRO 110 110 16804 1 . GLY 111 111 16804 1 . PRO 112 112 16804 1 . VAL 113 113 16804 1 . TYR 114 114 16804 1 . ASP 115 115 16804 1 . LEU 116 116 16804 1 . ARG 117 117 16804 1 . HIS 118 118 16804 1 . GLY 119 119 16804 1 . ALA 120 120 16804 1 . GLN 121 121 16804 1 . VAL 122 122 16804 1 . ILE 123 123 16804 1 . ALA 124 124 16804 1 . GLY 125 125 16804 1 . PRO 126 126 16804 1 . PRO 127 127 16804 1 . PRO 128 128 16804 1 . ARG 129 129 16804 1 . PRO 130 130 16804 1 . VAL 131 131 16804 1 . PRO 132 132 16804 1 . GLN 133 133 16804 1 . LEU 134 134 16804 1 . PRO 135 135 16804 1 . VAL 136 136 16804 1 . ARG 137 137 16804 1 . VAL 138 138 16804 1 . GLU 139 139 16804 1 . ASP 140 140 16804 1 . GLY 141 141 16804 1 . VAL 142 142 16804 1 . LEU 143 143 16804 1 . VAL 144 144 16804 1 . ALA 145 145 16804 1 . ALA 146 146 16804 1 . GLY 147 147 16804 1 . GLU 148 148 16804 1 . PHE 149 149 16804 1 . LEU 150 150 16804 1 . GLY 151 151 16804 1 . PRO 152 152 16804 1 . VAL 153 153 16804 1 . GLY 154 154 16804 1 . VAL 155 155 16804 1 . GLN 156 156 16804 1 . ALA 157 157 16804 1 stop_ save_ save_entity_FES _Entity.Sf_category entity _Entity.Sf_framecode entity_FES _Entity.Entry_ID 16804 _Entity.ID 2 _Entity.BMRB_code FES _Entity.Name 'FE2/S2 (INORGANIC) CLUSTER' _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 FES _Entity.Nonpolymer_comp_label $chem_comp_FES _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 175.820 _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 'FE2/S2 (INORGANIC) CLUSTER' BMRB 16804 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FE2/S2 (INORGANIC) CLUSTER' BMRB 16804 2 FES 'Three letter code' 16804 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 FES $chem_comp_FES 16804 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 FES FE1 16804 2 2 1 FES FE2 16804 2 3 1 FES S1 16804 2 4 1 FES S2 16804 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 16804 _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 $Rieske_protein . 274 organism . 'Thermus thermophilus' 'Thermus thermophilus' . . Bacteria . Thermus thermophilus . . . . . . . . . . . . . . . . . . . . . 16804 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 16804 _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 $Rieske_protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . . . . pET17b . . . . . . 16804 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 16804 _Chem_comp.ID FES _Chem_comp.Provenance PDB _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FES _Chem_comp.PDB_code FES _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FES _Chem_comp.Number_atoms_all 4 _Chem_comp.Number_atoms_nh 4 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/2Fe.2S _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Fe2 S2' _Chem_comp.Formula_weight 175.820 _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 1CZP _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]1S[Fe]S1 SMILES ACDLabs 10.04 16804 FES InChI=1S/2Fe.2S InChI InChI 1.03 16804 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 16804 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 16804 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 16804 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 16804 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16804 FES 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 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16804 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 16804 FES 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 FE1 FE1 FE1 FE1 . FE . . N 0 . . . 0 no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 16804 FES FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 16804 FES S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 16804 FES S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 16804 FES stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE1 S1 no N 1 . 16804 FES 2 . SING FE1 S2 no N 2 . 16804 FES 3 . SING FE2 S1 no N 3 . 16804 FES 4 . SING FE2 S2 no N 4 . 16804 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_oxidized _Sample.Sf_category sample _Sample.Sf_framecode sample_1_oxidized _Sample.Entry_ID 16804 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'oxidized by ferricyanide' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'Thermus thermophilus Rieske protein' '[U-98% 13C; U-98% 15N]' . . 1 $Rieske_protein . . 5 . . mM 0.1 . . . 16804 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM 1 . . . 16804 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 16804 1 4 'boric acid' 'natural abundance' . . . . . . 20 . . mM 1 . . . 16804 1 5 ferricyanide 'natural abundance' . . . . . . 30 . . mM 3 . . . 16804 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16804 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16804 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16804 _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 'ionic strength' 0.4 0.1 M 16804 1 pH 5.2 0.02 pH 16804 1 pressure 1 . atm 16804 1 temperature 298 0.2 K 16804 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16804 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16804 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16804 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16804 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16804 _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 spectrometer_1 Varian INOVA . 600 . . . 16804 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 16804 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1_oxidized isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16804 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1_oxidized isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16804 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1_oxidized isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16804 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16804 _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 0.00 na indirect 0.251449530 . . . . . . . . . 16804 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16804 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16804 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16804 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 16804 1 2 '3D HNCACB' . . . 16804 1 3 '3D CBCA(CO)NH' . . . 16804 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 16804 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 2 2 THR H H 1 8.213 . . 1 . . . . 46 T H . 16804 1 2 . 1 1 2 2 THR N N 15 117.933 . . 1 . . . . 46 T N . 16804 1 3 . 1 1 3 3 PRO CA C 13 65.887 . . 1 . . . . 47 P CA . 16804 1 4 . 1 1 3 3 PRO CB C 13 32.433 . . 1 . . . . 47 P CB . 16804 1 5 . 1 1 3 3 PRO CG C 13 27.828 . . 1 . . . . 47 P CG . 16804 1 6 . 1 1 4 4 GLU H H 1 9.384 . . 1 . . . . 48 E H . 16804 1 7 . 1 1 4 4 GLU CA C 13 58.472 . . 1 . . . . 48 E CA . 16804 1 8 . 1 1 4 4 GLU CB C 13 28.481 . . 1 . . . . 48 E CB . 16804 1 9 . 1 1 4 4 GLU CG C 13 36.408 . . 1 . . . . 48 E CG . 16804 1 10 . 1 1 4 4 GLU N N 15 115.947 . . 1 . . . . 48 E N . 16804 1 11 . 1 1 5 5 LYS H H 1 7.817 . . 1 . . . . 49 K H . 16804 1 12 . 1 1 5 5 LYS CA C 13 55.594 . . 1 . . . . 49 K CA . 16804 1 13 . 1 1 5 5 LYS CB C 13 33.440 . . 1 . . . . 49 K CB . 16804 1 14 . 1 1 5 5 LYS CD C 13 29.476 . . 1 . . . . 49 K CD . 16804 1 15 . 1 1 5 5 LYS CG C 13 26.316 . . 1 . . . . 49 K CG . 16804 1 16 . 1 1 5 5 LYS N N 15 117.979 . . 1 . . . . 49 K N . 16804 1 17 . 1 1 6 6 GLU H H 1 7.055 . . 1 . . . . 50 E H . 16804 1 18 . 1 1 6 6 GLU CB C 13 29.635 . . 1 . . . . 50 E CB . 16804 1 19 . 1 1 6 6 GLU N N 15 120.546 . . 1 . . . . 50 E N . 16804 1 20 . 1 1 7 7 PRO CA C 13 62.808 . . 1 . . . . 51 P CA . 16804 1 21 . 1 1 7 7 PRO CB C 13 32.765 . . 1 . . . . 51 P CB . 16804 1 22 . 1 1 7 7 PRO CG C 13 26.371 . . 1 . . . . 51 P CG . 16804 1 23 . 1 1 8 8 LEU H H 1 7.801 . . 1 . . . . 52 L H . 16804 1 24 . 1 1 8 8 LEU CA C 13 57.281 . . 1 . . . . 52 L CA . 16804 1 25 . 1 1 8 8 LEU CB C 13 43.352 . . 1 . . . . 52 L CB . 16804 1 26 . 1 1 8 8 LEU CD1 C 13 27.601 . . 2 . . . . 52 L CD1 . 16804 1 27 . 1 1 8 8 LEU CG C 13 28.217 . . 1 . . . . 52 L CG . 16804 1 28 . 1 1 8 8 LEU N N 15 122.721 . . 1 . . . . 52 L N . 16804 1 29 . 1 1 9 9 LYS H H 1 9.081 . . 1 . . . . 53 K H . 16804 1 30 . 1 1 9 9 LYS CA C 13 52.702 . . 1 . . . . 53 K CA . 16804 1 31 . 1 1 9 9 LYS CB C 13 35.006 . . 1 . . . . 53 K CB . 16804 1 32 . 1 1 9 9 LYS N N 15 128.360 . . 1 . . . . 53 K N . 16804 1 33 . 1 1 10 10 PRO CA C 13 63.633 . . 1 . . . . 54 P CA . 16804 1 34 . 1 1 10 10 PRO CB C 13 31.386 . . 1 . . . . 54 P CB . 16804 1 35 . 1 1 10 10 PRO CG C 13 28.042 . . 1 . . . . 54 P CG . 16804 1 36 . 1 1 11 11 GLY H H 1 9.256 . . 1 . . . . 55 G H . 16804 1 37 . 1 1 11 11 GLY CA C 13 44.743 . . 1 . . . . 55 G CA . 16804 1 38 . 1 1 11 11 GLY N N 15 115.128 . . 1 . . . . 55 G N . 16804 1 39 . 1 1 12 12 ASP H H 1 7.883 . . 1 . . . . 56 D H . 16804 1 40 . 1 1 12 12 ASP CA C 13 58.454 . . 1 . . . . 56 D CA . 16804 1 41 . 1 1 12 12 ASP CB C 13 40.636 . . 1 . . . . 56 D CB . 16804 1 42 . 1 1 12 12 ASP N N 15 120.164 . . 1 . . . . 56 D N . 16804 1 43 . 1 1 13 13 ILE H H 1 8.515 . . 1 . . . . 57 I H . 16804 1 44 . 1 1 13 13 ILE CA C 13 60.464 . . 1 . . . . 57 I CA . 16804 1 45 . 1 1 13 13 ILE CB C 13 40.850 . . 1 . . . . 57 I CB . 16804 1 46 . 1 1 13 13 ILE CD1 C 13 13.222 . . 1 . . . . 57 I CD1 . 16804 1 47 . 1 1 13 13 ILE CG1 C 13 30.251 . . 1 . . . . 57 I CG1 . 16804 1 48 . 1 1 13 13 ILE CG2 C 13 21.018 . . 1 . . . . 57 I CG2 . 16804 1 49 . 1 1 13 13 ILE N N 15 122.602 . . 1 . . . . 57 I N . 16804 1 50 . 1 1 14 14 LEU H H 1 8.618 . . 1 . . . . 58 L H . 16804 1 51 . 1 1 14 14 LEU CA C 13 54.599 . . 1 . . . . 58 L CA . 16804 1 52 . 1 1 14 14 LEU CB C 13 40.930 . . 1 . . . . 58 L CB . 16804 1 53 . 1 1 14 14 LEU N N 15 126.465 . . 1 . . . . 58 L N . 16804 1 54 . 1 1 15 15 VAL H H 1 9.041 . . 1 . . . . 59 V H . 16804 1 55 . 1 1 15 15 VAL CA C 13 57.788 . . 1 . . . . 59 V CA . 16804 1 56 . 1 1 15 15 VAL CB C 13 34.425 . . 1 . . . . 59 V CB . 16804 1 57 . 1 1 15 15 VAL N N 15 114.848 . . 1 . . . . 59 V N . 16804 1 58 . 1 1 16 16 TYR H H 1 7.89 . . 1 . . . . 60 Y HN . 16804 1 59 . 1 1 16 16 TYR CA C 13 62.244 . . 1 . . . . 60 Y CA . 16804 1 60 . 1 1 16 16 TYR CB C 13 33.095 . . 1 . . . . 60 Y CB . 16804 1 61 . 1 1 16 16 TYR N N 15 118.4 . . 1 . . . . 60 Y N . 16804 1 62 . 1 1 17 17 ALA H H 1 8.695 . . 1 . . . . 61 A H . 16804 1 63 . 1 1 17 17 ALA CA C 13 53.243 . . 1 . . . . 61 A CA . 16804 1 64 . 1 1 17 17 ALA CB C 13 18.953 . . 1 . . . . 61 A CB . 16804 1 65 . 1 1 17 17 ALA N N 15 123.123 . . 1 . . . . 61 A N . 16804 1 66 . 1 1 18 18 GLN H H 1 8.465 . . 1 . . . . 62 Q H . 16804 1 67 . 1 1 18 18 GLN CA C 13 55.639 . . 1 . . . . 62 Q CA . 16804 1 68 . 1 1 18 18 GLN CB C 13 30.227 . . 1 . . . . 62 Q CB . 16804 1 69 . 1 1 18 18 GLN CG C 13 33.870 . . 1 . . . . 62 Q CG . 16804 1 70 . 1 1 18 18 GLN N N 15 118.570 . . 1 . . . . 62 Q N . 16804 1 71 . 1 1 19 19 GLY H H 1 8.495 . . 1 . . . . 63 G H . 16804 1 72 . 1 1 19 19 GLY CA C 13 46.172 . . 1 . . . . 63 G CA . 16804 1 73 . 1 1 19 19 GLY N N 15 110.525 . . 1 . . . . 63 G N . 16804 1 74 . 1 1 20 20 GLY H H 1 7.799 . . 1 . . . . 64 G H . 16804 1 75 . 1 1 20 20 GLY CA C 13 44.805 . . 1 . . . . 64 G CA . 16804 1 76 . 1 1 20 20 GLY N N 15 109.614 . . 1 . . . . 64 G N . 16804 1 77 . 1 1 21 21 GLY H H 1 8.257 . . 1 . . . . 65 G H . 16804 1 78 . 1 1 21 21 GLY CA C 13 44.299 . . 1 . . . . 65 G CA . 16804 1 79 . 1 1 21 21 GLY N N 15 107.322 . . 1 . . . . 65 G N . 16804 1 80 . 1 1 22 22 GLU H H 1 8.225 . . 1 . . . . 66 E H . 16804 1 81 . 1 1 22 22 GLU CB C 13 30.574 . . 1 . . . . 66 E CB . 16804 1 82 . 1 1 22 22 GLU N N 15 120.868 . . 1 . . . . 66 E N . 16804 1 83 . 1 1 23 23 PRO CA C 13 61.342 . . 1 . . . . 67 P CA . 16804 1 84 . 1 1 23 23 PRO CB C 13 30.797 . . 1 . . . . 67 P CB . 16804 1 85 . 1 1 24 24 LYS H H 1 8.393 . . 1 . . . . 68 K H . 16804 1 86 . 1 1 24 24 LYS N N 15 125.301 . . 1 . . . . 68 K N . 16804 1 87 . 1 1 25 25 PRO CA C 13 62.984 . . 1 . . . . 69 P CA . 16804 1 88 . 1 1 25 25 PRO CB C 13 32.259 . . 1 . . . . 69 P CB . 16804 1 89 . 1 1 26 26 ILE H H 1 9.750 . . 1 . . . . 70 I H . 16804 1 90 . 1 1 26 26 ILE CA C 13 62.672 . . 1 . . . . 70 I CA . 16804 1 91 . 1 1 26 26 ILE CB C 13 37.846 . . 1 . . . . 70 I CB . 16804 1 92 . 1 1 26 26 ILE CD1 C 13 14.677 . . 1 . . . . 70 I CD1 . 16804 1 93 . 1 1 26 26 ILE CG1 C 13 26.086 . . 1 . . . . 70 I CG1 . 16804 1 94 . 1 1 26 26 ILE CG2 C 13 17.453 . . 1 . . . . 70 I CG2 . 16804 1 95 . 1 1 26 26 ILE N N 15 126.946 . . 1 . . . . 70 I N . 16804 1 96 . 1 1 27 27 ARG H H 1 7.633 . . 1 . . . . 71 R H . 16804 1 97 . 1 1 27 27 ARG CA C 13 54.232 . . 1 . . . . 71 R CA . 16804 1 98 . 1 1 27 27 ARG CB C 13 31.527 . . 1 . . . . 71 R CB . 16804 1 99 . 1 1 27 27 ARG CD C 13 45.244 . . 1 . . . . 71 R CD . 16804 1 100 . 1 1 27 27 ARG N N 15 126.090 . . 1 . . . . 71 R N . 16804 1 101 . 1 1 28 28 LEU H H 1 7.993 . . 1 . . . . 72 L H . 16804 1 102 . 1 1 28 28 LEU CA C 13 58.881 . . 1 . . . . 72 L CA . 16804 1 103 . 1 1 28 28 LEU CB C 13 42.470 . . 1 . . . . 72 L CB . 16804 1 104 . 1 1 28 28 LEU CG C 13 29.134 . . 1 . . . . 72 L CG . 16804 1 105 . 1 1 28 28 LEU N N 15 123.780 . . 1 . . . . 72 L N . 16804 1 106 . 1 1 29 29 GLU H H 1 8.725 . . 1 . . . . 73 E H . 16804 1 107 . 1 1 29 29 GLU CA C 13 57.614 . . 1 . . . . 73 E CA . 16804 1 108 . 1 1 29 29 GLU CB C 13 28.815 . . 1 . . . . 73 E CB . 16804 1 109 . 1 1 29 29 GLU CG C 13 35.428 . . 1 . . . . 73 E CG . 16804 1 110 . 1 1 29 29 GLU N N 15 111.083 . . 1 . . . . 73 E N . 16804 1 111 . 1 1 30 30 GLU H H 1 7.797 . . 1 . . . . 74 E H . 16804 1 112 . 1 1 30 30 GLU CA C 13 56.720 . . 1 . . . . 74 E CA . 16804 1 113 . 1 1 30 30 GLU CB C 13 28.894 . . 1 . . . . 74 E CB . 16804 1 114 . 1 1 30 30 GLU N N 15 118.498 . . 1 . . . . 74 E N . 16804 1 115 . 1 1 31 31 LEU H H 1 7.598 . . 1 . . . . 75 L H . 16804 1 116 . 1 1 31 31 LEU CA C 13 53.255 . . 1 . . . . 75 L CA . 16804 1 117 . 1 1 31 31 LEU CB C 13 43.909 . . 1 . . . . 75 L CB . 16804 1 118 . 1 1 31 31 LEU N N 15 118.921 . . 1 . . . . 75 L N . 16804 1 119 . 1 1 32 32 LYS H H 1 8.874 . . 1 . . . . 76 K H . 16804 1 120 . 1 1 32 32 LYS N N 15 125.168 . . 1 . . . . 76 K N . 16804 1 121 . 1 1 33 33 PRO CA C 13 62.147 . . 1 . . . . 77 P CA . 16804 1 122 . 1 1 34 34 GLY H H 1 8.076 . . 1 . . . . 78 G H . 16804 1 123 . 1 1 34 34 GLY CA C 13 45.261 . . 1 . . . . 78 G CA . 16804 1 124 . 1 1 34 34 GLY N N 15 101.724 . . 1 . . . . 78 G N . 16804 1 125 . 1 1 35 35 ASP H H 1 8.359 . . 1 . . . . 79 D H . 16804 1 126 . 1 1 35 35 ASP N N 15 122.793 . . 1 . . . . 79 D N . 16804 1 127 . 1 1 36 36 PRO CA C 13 63.129 . . 1 . . . . 80 P CA . 16804 1 128 . 1 1 36 36 PRO CB C 13 32.606 . . 1 . . . . 80 P CB . 16804 1 129 . 1 1 36 36 PRO CD C 13 55.286 . . 1 . . . . 80 P CD . 16804 1 130 . 1 1 36 36 PRO CG C 13 29.044 . . 1 . . . . 80 P CG . 16804 1 131 . 1 1 37 37 PHE H H 1 8.543 . . 1 . . . . 81 F H . 16804 1 132 . 1 1 37 37 PHE CA C 13 55.617 . . 1 . . . . 81 F CA . 16804 1 133 . 1 1 37 37 PHE CB C 13 40.266 . . 1 . . . . 81 F CB . 16804 1 134 . 1 1 37 37 PHE N N 15 122.040 . . 1 . . . . 81 F N . 16804 1 135 . 1 1 38 38 VAL H H 1 9.416 . . 1 . . . . 82 V H . 16804 1 136 . 1 1 38 38 VAL CA C 13 56.521 . . 1 . . . . 82 V CA . 16804 1 137 . 1 1 38 38 VAL CB C 13 33.195 . . 1 . . . . 82 V CB . 16804 1 138 . 1 1 38 38 VAL N N 15 116.923 . . 1 . . . . 82 V N . 16804 1 139 . 1 1 39 39 LEU H H 1 8.493 . . 1 . . . . 83 L H . 16804 1 140 . 1 1 39 39 LEU CA C 13 54.142 . . 1 . . . . 83 L CA . 16804 1 141 . 1 1 39 39 LEU CB C 13 43.660 . . 1 . . . . 83 L CB . 16804 1 142 . 1 1 39 39 LEU CD1 C 13 25.763 . . 2 . . . . 83 L CD1 . 16804 1 143 . 1 1 39 39 LEU N N 15 125.003 . . 1 . . . . 83 L N . 16804 1 144 . 1 1 40 40 ALA H H 1 9.065 . . 1 . . . . 84 A H . 16804 1 145 . 1 1 40 40 ALA CA C 13 50.645 . . 1 . . . . 84 A CA . 16804 1 146 . 1 1 40 40 ALA CB C 13 26.082 . . 1 . . . . 84 A CB . 16804 1 147 . 1 1 40 40 ALA N N 15 126.461 . . 1 . . . . 84 A N . 16804 1 148 . 1 1 41 41 TYR H H 1 8.544 . . 1 . . . . 85 Y H . 16804 1 149 . 1 1 41 41 TYR N N 15 113.733 . . 1 . . . . 85 Y N . 16804 1 150 . 1 1 42 42 PRO CA C 13 61.747 . . 1 . . . . 86 P CA . 16804 1 151 . 1 1 42 42 PRO CB C 13 32.505 . . 1 . . . . 86 P CB . 16804 1 152 . 1 1 42 42 PRO CG C 13 26.842 . . 1 . . . . 86 P CG . 16804 1 153 . 1 1 43 43 MET H H 1 9.942 . . 1 . . . . 87 M H . 16804 1 154 . 1 1 43 43 MET CA C 13 53.113 . . 1 . . . . 87 M CA . 16804 1 155 . 1 1 43 43 MET CB C 13 37.599 . . 1 . . . . 87 M CB . 16804 1 156 . 1 1 43 43 MET CG C 13 30.508 . . 1 . . . . 87 M CG . 16804 1 157 . 1 1 43 43 MET N N 15 123.561 . . 1 . . . . 87 M N . 16804 1 158 . 1 1 44 44 ASP H H 1 8.219 . . 1 . . . . 88 D H . 16804 1 159 . 1 1 44 44 ASP N N 15 127.859 . . 1 . . . . 88 D N . 16804 1 160 . 1 1 45 45 PRO CA C 13 64.720 . . 1 . . . . 89 P CA . 16804 1 161 . 1 1 45 45 PRO CB C 13 32.445 . . 1 . . . . 89 P CB . 16804 1 162 . 1 1 45 45 PRO CD C 13 45.383 . . 1 . . . . 89 P CD . 16804 1 163 . 1 1 45 45 PRO CG C 13 27.688 . . 1 . . . . 89 P CG . 16804 1 164 . 1 1 46 46 LYS H H 1 8.633 . . 1 . . . . 90 K H . 16804 1 165 . 1 1 46 46 LYS CA C 13 58.115 . . 1 . . . . 90 K CA . 16804 1 166 . 1 1 46 46 LYS CB C 13 33.324 . . 1 . . . . 90 K CB . 16804 1 167 . 1 1 46 46 LYS CD C 13 28.793 . . 1 . . . . 90 K CD . 16804 1 168 . 1 1 46 46 LYS CE C 13 42.203 . . 1 . . . . 90 K CE . 16804 1 169 . 1 1 46 46 LYS CG C 13 25.164 . . 1 . . . . 90 K CG . 16804 1 170 . 1 1 46 46 LYS N N 15 118.248 . . 1 . . . . 90 K N . 16804 1 171 . 1 1 47 47 THR H H 1 8.493 . . 1 . . . . 91 T H . 16804 1 172 . 1 1 47 47 THR CA C 13 62.245 . . 1 . . . . 91 T CA . 16804 1 173 . 1 1 47 47 THR CB C 13 70.346 . . 1 . . . . 91 T CB . 16804 1 174 . 1 1 47 47 THR N N 15 109.299 . . 1 . . . . 91 T N . 16804 1 175 . 1 1 48 48 LYS H H 1 8.040 . . 1 . . . . 92 K H . 16804 1 176 . 1 1 48 48 LYS CA C 13 57.284 . . 1 . . . . 92 K CA . 16804 1 177 . 1 1 48 48 LYS CB C 13 28.464 . . 1 . . . . 92 K CB . 16804 1 178 . 1 1 48 48 LYS CG C 13 25.010 . . 1 . . . . 92 K CG . 16804 1 179 . 1 1 48 48 LYS N N 15 114.681 . . 1 . . . . 92 K N . 16804 1 180 . 1 1 49 49 VAL H H 1 7.360 . . 1 . . . . 93 V H . 16804 1 181 . 1 1 49 49 VAL CA C 13 58.624 . . 1 . . . . 93 V CA . 16804 1 182 . 1 1 49 49 VAL CB C 13 32.121 . . 1 . . . . 93 V CB . 16804 1 183 . 1 1 49 49 VAL CG1 C 13 20.908 . . 2 . . . . 93 V CG1 . 16804 1 184 . 1 1 49 49 VAL CG2 C 13 21.988 . . 2 . . . . 93 V CG2 . 16804 1 185 . 1 1 49 49 VAL N N 15 118.032 . . 1 . . . . 93 V N . 16804 1 186 . 1 1 50 50 VAL H H 1 8.666 . . 1 . . . . 94 V H . 16804 1 187 . 1 1 50 50 VAL CA C 13 63.114 . . 1 . . . . 94 V CA . 16804 1 188 . 1 1 50 50 VAL CB C 13 31.774 . . 1 . . . . 94 V CB . 16804 1 189 . 1 1 50 50 VAL N N 15 130.078 . . 1 . . . . 94 V N . 16804 1 190 . 1 1 51 51 LYS H H 1 8.936 . . 1 . . . . 95 K H . 16804 1 191 . 1 1 51 51 LYS CA C 13 56.132 . . 1 . . . . 95 K CA . 16804 1 192 . 1 1 51 51 LYS CB C 13 30.261 . . 1 . . . . 95 K CB . 16804 1 193 . 1 1 51 51 LYS N N 15 132.803 . . 1 . . . . 95 K N . 16804 1 194 . 1 1 52 52 SER H H 1 8.131 . . 1 . . . . 96 S H . 16804 1 195 . 1 1 52 52 SER CA C 13 57.670 . . 1 . . . . 96 S CA . 16804 1 196 . 1 1 52 52 SER CB C 13 62.853 . . 1 . . . . 96 S CB . 16804 1 197 . 1 1 52 52 SER N N 15 110.880 . . 1 . . . . 96 S N . 16804 1 198 . 1 1 53 53 GLY H H 1 8.675 . . 1 . . . . 97 G H . 16804 1 199 . 1 1 53 53 GLY CA C 13 46.082 . . 1 . . . . 97 G CA . 16804 1 200 . 1 1 53 53 GLY N N 15 110.065 . . 1 . . . . 97 G N . 16804 1 201 . 1 1 54 54 GLU H H 1 6.611 . . 1 . . . . 98 E H . 16804 1 202 . 1 1 54 54 GLU CA C 13 52.928 . . 1 . . . . 98 E CA . 16804 1 203 . 1 1 54 54 GLU CB C 13 32.253 . . 1 . . . . 98 E CB . 16804 1 204 . 1 1 54 54 GLU N N 15 120.917 . . 1 . . . . 98 E N . 16804 1 205 . 1 1 55 55 ALA H H 1 9.180 . . 1 . . . . 99 A H . 16804 1 206 . 1 1 55 55 ALA CA C 13 55.059 . . 1 . . . . 99 A CA . 16804 1 207 . 1 1 55 55 ALA CB C 13 18.972 . . 1 . . . . 99 A CB . 16804 1 208 . 1 1 55 55 ALA N N 15 131.417 . . 1 . . . . 99 A N . 16804 1 209 . 1 1 56 56 LYS H H 1 10.197 . . 1 . . . . 100 K H . 16804 1 210 . 1 1 56 56 LYS CA C 13 59.436 . . 1 . . . . 100 K CA . 16804 1 211 . 1 1 56 56 LYS CB C 13 30.915 . . 1 . . . . 100 K CB . 16804 1 212 . 1 1 56 56 LYS CD C 13 27.186 . . 1 . . . . 100 K CD . 16804 1 213 . 1 1 56 56 LYS CE C 13 43.273 . . 1 . . . . 100 K CE . 16804 1 214 . 1 1 56 56 LYS N N 15 117.719 . . 1 . . . . 100 K N . 16804 1 215 . 1 1 57 57 ASN H H 1 8.571 . . 1 . . . . 101 N H . 16804 1 216 . 1 1 57 57 ASN CA C 13 52.636 . . 1 . . . . 101 N CA . 16804 1 217 . 1 1 57 57 ASN CB C 13 38.770 . . 1 . . . . 101 N CB . 16804 1 218 . 1 1 57 57 ASN N N 15 119.201 . . 1 . . . . 101 N N . 16804 1 219 . 1 1 58 58 THR H H 1 7.742 . . 1 . . . . 102 T H . 16804 1 220 . 1 1 58 58 THR CA C 13 65.722 . . 1 . . . . 102 T CA . 16804 1 221 . 1 1 58 58 THR CB C 13 68.724 . . 1 . . . . 102 T CB . 16804 1 222 . 1 1 58 58 THR N N 15 113.358 . . 1 . . . . 102 T N . 16804 1 223 . 1 1 59 59 LEU H H 1 9.317 . . 1 . . . . 103 L H . 16804 1 224 . 1 1 59 59 LEU CA C 13 53.765 . . 1 . . . . 103 L CA . 16804 1 225 . 1 1 59 59 LEU CB C 13 46.377 . . 1 . . . . 103 L CB . 16804 1 226 . 1 1 59 59 LEU N N 15 131.284 . . 1 . . . . 103 L N . 16804 1 227 . 1 1 60 60 LEU H H 1 9.309 . . 1 . . . . 104 L H . 16804 1 228 . 1 1 60 60 LEU CA C 13 53.846 . . 1 . . . . 104 L CA . 16804 1 229 . 1 1 60 60 LEU CB C 13 45.168 . . 1 . . . . 104 L CB . 16804 1 230 . 1 1 60 60 LEU N N 15 118.563 . . 1 . . . . 104 L N . 16804 1 231 . 1 1 61 61 VAL H H 1 8.917 . . 1 . . . . 105 V H . 16804 1 232 . 1 1 61 61 VAL CA C 13 61.292 . . 1 . . . . 105 V CA . 16804 1 233 . 1 1 61 61 VAL CB C 13 34.415 . . 1 . . . . 105 V CB . 16804 1 234 . 1 1 61 61 VAL CG1 C 13 19.314 . . 2 . . . . 105 V CG1 . 16804 1 235 . 1 1 61 61 VAL CG2 C 13 21.847 . . 2 . . . . 105 V CG2 . 16804 1 236 . 1 1 61 61 VAL N N 15 122.543 . . 1 . . . . 105 V N . 16804 1 237 . 1 1 62 62 ALA H H 1 9.073 . . 1 . . . . 106 A H . 16804 1 238 . 1 1 62 62 ALA CA C 13 50.345 . . 1 . . . . 106 A CA . 16804 1 239 . 1 1 62 62 ALA CB C 13 24.499 . . 1 . . . . 106 A CB . 16804 1 240 . 1 1 62 62 ALA N N 15 128.521 . . 1 . . . . 106 A N . 16804 1 241 . 1 1 63 63 ARG H H 1 8.744 . . 1 . . . . 107 R H . 16804 1 242 . 1 1 63 63 ARG CA C 13 54.833 . . 1 . . . . 107 R CA . 16804 1 243 . 1 1 63 63 ARG CB C 13 34.690 . . 1 . . . . 107 R CB . 16804 1 244 . 1 1 63 63 ARG CD C 13 45.269 . . 1 . . . . 107 R CD . 16804 1 245 . 1 1 63 63 ARG CG C 13 31.433 . . 1 . . . . 107 R CG . 16804 1 246 . 1 1 63 63 ARG N N 15 119.712 . . 1 . . . . 107 R N . 16804 1 247 . 1 1 64 64 PHE H H 1 8.758 . . 1 . . . . 108 F H . 16804 1 248 . 1 1 64 64 PHE CA C 13 56.689 . . 1 . . . . 108 F CA . 16804 1 249 . 1 1 64 64 PHE CB C 13 43.234 . . 1 . . . . 108 F CB . 16804 1 250 . 1 1 64 64 PHE N N 15 125.157 . . 1 . . . . 108 F N . 16804 1 251 . 1 1 65 65 ASP H H 1 9.331 . . 1 . . . . 109 D H . 16804 1 252 . 1 1 65 65 ASP CA C 13 57.603 . . 1 . . . . 109 D CA . 16804 1 253 . 1 1 65 65 ASP N N 15 123.188 . . 1 . . . . 109 D N . 16804 1 254 . 1 1 66 66 PRO CA C 13 65.786 . . 1 . . . . 110 P CA . 16804 1 255 . 1 1 66 66 PRO CB C 13 32.252 . . 1 . . . . 110 P CB . 16804 1 256 . 1 1 66 66 PRO CG C 13 27.752 . . 1 . . . . 110 P CG . 16804 1 257 . 1 1 67 67 GLU H H 1 8.797 . . 1 . . . . 111 E H . 16804 1 258 . 1 1 67 67 GLU CA C 13 58.063 . . 1 . . . . 111 E CA . 16804 1 259 . 1 1 67 67 GLU CB C 13 28.936 . . 1 . . . . 111 E CB . 16804 1 260 . 1 1 67 67 GLU CG C 13 36.051 . . 1 . . . . 111 E CG . 16804 1 261 . 1 1 67 67 GLU N N 15 114.781 . . 1 . . . . 111 E N . 16804 1 262 . 1 1 68 68 GLU H H 1 8.226 . . 1 . . . . 112 E H . 16804 1 263 . 1 1 68 68 GLU CA C 13 56.269 . . 1 . . . . 112 E CA . 16804 1 264 . 1 1 68 68 GLU CB C 13 30.797 . . 1 . . . . 112 E CB . 16804 1 265 . 1 1 68 68 GLU CG C 13 36.697 . . 1 . . . . 112 E CG . 16804 1 266 . 1 1 68 68 GLU N N 15 116.429 . . 1 . . . . 112 E N . 16804 1 267 . 1 1 69 69 LEU H H 1 7.085 . . 1 . . . . 113 L H . 16804 1 268 . 1 1 69 69 LEU CA C 13 53.422 . . 1 . . . . 113 L CA . 16804 1 269 . 1 1 69 69 LEU CB C 13 43.644 . . 1 . . . . 113 L CB . 16804 1 270 . 1 1 69 69 LEU N N 15 116.985 . . 1 . . . . 113 L N . 16804 1 271 . 1 1 70 70 ALA H H 1 8.024 . . 1 . . . . 114 A H . 16804 1 272 . 1 1 70 70 ALA N N 15 125.483 . . 1 . . . . 114 A N . 16804 1 273 . 1 1 71 71 PRO CA C 13 66.354 . . 1 . . . . 115 P CA . 16804 1 274 . 1 1 71 71 PRO CB C 13 31.985 . . 1 . . . . 115 P CB . 16804 1 275 . 1 1 71 71 PRO CG C 13 27.794 . . 1 . . . . 115 P CG . 16804 1 276 . 1 1 72 72 GLU H H 1 9.582 . . 1 . . . . 116 E H . 16804 1 277 . 1 1 72 72 GLU CA C 13 59.401 . . 1 . . . . 116 E CA . 16804 1 278 . 1 1 72 72 GLU CB C 13 28.542 . . 1 . . . . 116 E CB . 16804 1 279 . 1 1 72 72 GLU CG C 13 36.153 . . 1 . . . . 116 E CG . 16804 1 280 . 1 1 72 72 GLU N N 15 116.507 . . 1 . . . . 116 E N . 16804 1 281 . 1 1 73 73 VAL H H 1 7.235 . . 1 . . . . 117 V H . 16804 1 282 . 1 1 73 73 VAL CA C 13 63.632 . . 1 . . . . 117 V CA . 16804 1 283 . 1 1 73 73 VAL CB C 13 32.740 . . 1 . . . . 117 V CB . 16804 1 284 . 1 1 73 73 VAL CG1 C 13 22.474 . . 2 . . . . 117 V CG1 . 16804 1 285 . 1 1 73 73 VAL N N 15 119.697 . . 1 . . . . 117 V N . 16804 1 286 . 1 1 74 74 ALA H H 1 8.590 . . 1 . . . . 118 A H . 16804 1 287 . 1 1 74 74 ALA CA C 13 54.559 . . 1 . . . . 118 A CA . 16804 1 288 . 1 1 74 74 ALA CB C 13 18.426 . . 1 . . . . 118 A CB . 16804 1 289 . 1 1 74 74 ALA N N 15 122.619 . . 1 . . . . 118 A N . 16804 1 290 . 1 1 75 75 GLN H H 1 7.516 . . 1 . . . . 119 Q H . 16804 1 291 . 1 1 75 75 GLN CA C 13 57.881 . . 1 . . . . 119 Q CA . 16804 1 292 . 1 1 75 75 GLN CB C 13 28.566 . . 1 . . . . 119 Q CB . 16804 1 293 . 1 1 75 75 GLN CG C 13 33.234 . . 1 . . . . 119 Q CG . 16804 1 294 . 1 1 75 75 GLN N N 15 114.479 . . 1 . . . . 119 Q N . 16804 1 295 . 1 1 76 76 HIS H H 1 7.276 . . 1 . . . . 120 H H . 16804 1 296 . 1 1 76 76 HIS CA C 13 53.591 . . 1 . . . . 120 H CA . 16804 1 297 . 1 1 76 76 HIS CB C 13 28.992 . . 1 . . . . 120 H CB . 16804 1 298 . 1 1 76 76 HIS N N 15 113.119 . . 1 . . . . 120 H N . 16804 1 299 . 1 1 77 77 ALA H H 1 7.572 . . 1 . . . . 121 A H . 16804 1 300 . 1 1 77 77 ALA CA C 13 50.681 . . 1 . . . . 121 A CA . 16804 1 301 . 1 1 77 77 ALA CB C 13 22.997 . . 1 . . . . 121 A CB . 16804 1 302 . 1 1 77 77 ALA N N 15 125.774 . . 1 . . . . 121 A N . 16804 1 303 . 1 1 78 78 ALA H H 1 8.348 . . 1 . . . . 122 A H . 16804 1 304 . 1 1 78 78 ALA CA C 13 51.016 . . 1 . . . . 122 A CA . 16804 1 305 . 1 1 78 78 ALA CB C 13 20.878 . . 1 . . . . 122 A CB . 16804 1 306 . 1 1 78 78 ALA N N 15 122.345 . . 1 . . . . 122 A N . 16804 1 307 . 1 1 79 79 GLU H H 1 9.128 . . 1 . . . . 123 E H . 16804 1 308 . 1 1 79 79 GLU CA C 13 56.752 . . 1 . . . . 123 E CA . 16804 1 309 . 1 1 79 79 GLU CB C 13 27.030 . . 1 . . . . 123 E CB . 16804 1 310 . 1 1 79 79 GLU CG C 13 35.203 . . 1 . . . . 123 E CG . 16804 1 311 . 1 1 79 79 GLU N N 15 121.214 . . 1 . . . . 123 E N . 16804 1 312 . 1 1 80 80 GLY H H 1 8.552 . . 1 . . . . 124 G H . 16804 1 313 . 1 1 80 80 GLY CA C 13 44.445 . . 1 . . . . 124 G CA . 16804 1 314 . 1 1 80 80 GLY N N 15 103.599 . . 1 . . . . 124 G N . 16804 1 315 . 1 1 81 81 VAL H H 1 8.324 . . 1 . . . . 125 V H . 16804 1 316 . 1 1 81 81 VAL CA C 13 62.792 . . 1 . . . . 125 V CA . 16804 1 317 . 1 1 81 81 VAL CB C 13 30.834 . . 1 . . . . 125 V CB . 16804 1 318 . 1 1 81 81 VAL CG1 C 13 22.906 . . 2 . . . . 125 V CG1 . 16804 1 319 . 1 1 81 81 VAL N N 15 121.601 . . 1 . . . . 125 V N . 16804 1 320 . 1 1 82 82 VAL H H 1 9.030 . . 1 . . . . 126 V H . 16804 1 321 . 1 1 82 82 VAL CA C 13 58.133 . . 1 . . . . 126 V CA . 16804 1 322 . 1 1 82 82 VAL CB C 13 34.994 . . 1 . . . . 126 V CB . 16804 1 323 . 1 1 82 82 VAL CG2 C 13 19.710 . . 2 . . . . 126 V CG2 . 16804 1 324 . 1 1 82 82 VAL N N 15 119.180 . . 1 . . . . 126 V N . 16804 1 325 . 1 1 83 83 ALA H H 1 7.614 . . 1 . . . . 127 A H . 16804 1 326 . 1 1 83 83 ALA CA C 13 49.281 . . 1 . . . . 127 A CA . 16804 1 327 . 1 1 83 83 ALA CB C 13 23.301 . . 1 . . . . 127 A CB . 16804 1 328 . 1 1 83 83 ALA N N 15 121.673 . . 1 . . . . 127 A N . 16804 1 329 . 1 1 84 84 TYR H H 1 9.050 . . 1 . . . . 128 Y H . 16804 1 330 . 1 1 84 84 TYR CA C 13 55.775 . . 1 . . . . 128 Y CA . 16804 1 331 . 1 1 84 84 TYR CB C 13 44.046 . . 1 . . . . 128 Y CB . 16804 1 332 . 1 1 84 84 TYR N N 15 116.608 . . 1 . . . . 128 Y N . 16804 1 333 . 1 1 85 85 SER H H 1 8.479 . . 1 . . . . 129 S H . 16804 1 334 . 1 1 85 85 SER CA C 13 58.885 . . 1 . . . . 129 S CA . 16804 1 335 . 1 1 85 85 SER CB C 13 63.535 . . 1 . . . . 129 S CB . 16804 1 336 . 1 1 85 85 SER N N 15 112.171 . . 1 . . . . 129 S N . 16804 1 337 . 1 1 86 86 ALA H H 1 7.900 . . 1 . . . . 130 A H . 16804 1 338 . 1 1 86 86 ALA CA C 13 52.707 . . 1 . . . . 130 A CA . 16804 1 339 . 1 1 86 86 ALA CB C 13 19.572 . . 1 . . . . 130 A CB . 16804 1 340 . 1 1 86 86 ALA N N 15 122.401 . . 1 . . . . 130 A N . 16804 1 341 . 1 1 87 87 VAL H H 1 8.439 . . 1 . . . . 131 V H . 16804 1 342 . 1 1 87 87 VAL CB C 13 33.095 . . 1 . . . . 131 V CB . 16804 1 343 . 1 1 87 87 VAL N N 15 119.717 . . 1 . . . . 131 V N . 16804 1 344 . 1 1 88 88 CYS H H 1 8.513 . . 1 . . . . 132 C H . 16804 1 345 . 1 1 88 88 CYS CA C 13 53.360 . . 1 . . . . 132 C CA . 16804 1 346 . 1 1 88 88 CYS CB C 13 39.187 . . 1 . . . . 132 C CB . 16804 1 347 . 1 1 88 88 CYS N N 15 109.320 . . 1 . . . . 132 C N . 16804 1 348 . 1 1 89 89 THR H H 1 8.156 . . 1 . . . . 133 T H . 16804 1 349 . 1 1 89 89 THR N N 15 123.702 . . 1 . . . . 133 T N . 16804 1 350 . 1 1 90 90 LEU H H 1 8.673 . . 1 . . . . 134 L HN . 16804 1 351 . 1 1 90 90 LEU N N 15 128.349 . . 1 . . . . 134 L N . 16804 1 352 . 1 1 91 91 PRO CA C 13 62.147 . . 1 . . . . 135 P CA . 16804 1 353 . 1 1 92 92 GLY H H 1 9.751 . . 1 . . . . 136 G H . 16804 1 354 . 1 1 92 92 GLY N N 15 114.790 . . 1 . . . . 136 G N . 16804 1 355 . 1 1 93 93 PRO CB C 13 29.987 . . 1 . . . . 137 P CB . 16804 1 356 . 1 1 93 93 PRO CD C 13 51.662 . . 1 . . . . 137 P CD . 16804 1 357 . 1 1 93 93 PRO CG C 13 27.819 . . 1 . . . . 137 P CG . 16804 1 358 . 1 1 94 94 ILE H H 1 8.682 . . 1 . . . . 138 I H . 16804 1 359 . 1 1 94 94 ILE CA C 13 56.882 . . 1 . . . . 138 I CA . 16804 1 360 . 1 1 94 94 ILE CB C 13 39.207 . . 1 . . . . 138 I CB . 16804 1 361 . 1 1 94 94 ILE CD1 C 13 13.039 . . 1 . . . . 138 I CD1 . 16804 1 362 . 1 1 94 94 ILE CG1 C 13 27.169 . . 1 . . . . 138 I CG1 . 16804 1 363 . 1 1 94 94 ILE CG2 C 13 17.616 . . 1 . . . . 138 I CG2 . 16804 1 364 . 1 1 94 94 ILE N N 15 123.362 . . 1 . . . . 138 I N . 16804 1 365 . 1 1 95 95 VAL H H 1 8.254 . . 1 . . . . 139 V H . 16804 1 366 . 1 1 95 95 VAL CA C 13 62.512 . . 1 . . . . 139 V CA . 16804 1 367 . 1 1 95 95 VAL CB C 13 32.801 . . 1 . . . . 139 V CB . 16804 1 368 . 1 1 95 95 VAL CG1 C 13 19.204 . . 2 . . . . 139 V CG1 . 16804 1 369 . 1 1 95 95 VAL N N 15 120.820 . . 1 . . . . 139 V N . 16804 1 370 . 1 1 96 96 SER H H 1 8.395 . . 1 . . . . 140 S H . 16804 1 371 . 1 1 96 96 SER CA C 13 59.092 . . 1 . . . . 140 S CA . 16804 1 372 . 1 1 96 96 SER CB C 13 65.793 . . 1 . . . . 140 S CB . 16804 1 373 . 1 1 96 96 SER N N 15 124.925 . . 1 . . . . 140 S N . 16804 1 374 . 1 1 97 97 GLN H H 1 8.783 . . 1 . . . . 141 Q H . 16804 1 375 . 1 1 97 97 GLN CA C 13 55.266 . . 1 . . . . 141 Q CA . 16804 1 376 . 1 1 97 97 GLN CB C 13 31.903 . . 1 . . . . 141 Q CB . 16804 1 377 . 1 1 97 97 GLN CG C 13 34.228 . . 1 . . . . 141 Q CG . 16804 1 378 . 1 1 97 97 GLN N N 15 121.987 . . 1 . . . . 141 Q N . 16804 1 379 . 1 1 98 98 PHE H H 1 8.962 . . 1 . . . . 142 F H . 16804 1 380 . 1 1 98 98 PHE CA C 13 55.910 . . 1 . . . . 142 F CA . 16804 1 381 . 1 1 98 98 PHE CB C 13 45.603 . . 1 . . . . 142 F CB . 16804 1 382 . 1 1 98 98 PHE N N 15 124.022 . . 1 . . . . 142 F N . 16804 1 383 . 1 1 99 99 VAL H H 1 8.145 . . 1 . . . . 143 V H . 16804 1 384 . 1 1 99 99 VAL CA C 13 60.847 . . 1 . . . . 143 V CA . 16804 1 385 . 1 1 99 99 VAL CB C 13 31.941 . . 1 . . . . 143 V CB . 16804 1 386 . 1 1 99 99 VAL CG1 C 13 21.789 . . 2 . . . . 143 V CG1 . 16804 1 387 . 1 1 99 99 VAL N N 15 120.735 . . 1 . . . . 143 V N . 16804 1 388 . 1 1 100 100 ALA H H 1 8.646 . . 1 . . . . 144 A H . 16804 1 389 . 1 1 100 100 ALA CA C 13 55.941 . . 1 . . . . 144 A CA . 16804 1 390 . 1 1 100 100 ALA CB C 13 18.826 . . 1 . . . . 144 A CB . 16804 1 391 . 1 1 100 100 ALA N N 15 130.575 . . 1 . . . . 144 A N . 16804 1 392 . 1 1 101 101 ASP H H 1 8.856 . . 1 . . . . 145 D H . 16804 1 393 . 1 1 101 101 ASP CA C 13 56.744 . . 1 . . . . 145 D CA . 16804 1 394 . 1 1 101 101 ASP CB C 13 39.709 . . 1 . . . . 145 D CB . 16804 1 395 . 1 1 101 101 ASP N N 15 115.565 . . 1 . . . . 145 D N . 16804 1 396 . 1 1 102 102 GLU H H 1 6.908 . . 1 . . . . 146 E H . 16804 1 397 . 1 1 102 102 GLU CA C 13 56.584 . . 1 . . . . 146 E CA . 16804 1 398 . 1 1 102 102 GLU CB C 13 29.970 . . 1 . . . . 146 E CB . 16804 1 399 . 1 1 102 102 GLU CG C 13 34.171 . . 1 . . . . 146 E CG . 16804 1 400 . 1 1 102 102 GLU N N 15 114.381 . . 1 . . . . 146 E N . 16804 1 401 . 1 1 103 103 GLU H H 1 8.438 . . 1 . . . . 147 E H . 16804 1 402 . 1 1 103 103 GLU CA C 13 57.210 . . 1 . . . . 147 E CA . 16804 1 403 . 1 1 103 103 GLU CB C 13 26.151 . . 1 . . . . 147 E CB . 16804 1 404 . 1 1 103 103 GLU N N 15 121.583 . . 1 . . . . 147 E N . 16804 1 405 . 1 1 104 104 ALA H H 1 7.572 . . 1 . . . . 148 A H . 16804 1 406 . 1 1 104 104 ALA CA C 13 50.349 . . 1 . . . . 148 A CA . 16804 1 407 . 1 1 104 104 ALA CB C 13 23.930 . . 1 . . . . 148 A CB . 16804 1 408 . 1 1 104 104 ALA N N 15 119.077 . . 1 . . . . 148 A N . 16804 1 409 . 1 1 105 105 ALA H H 1 8.776 . . 1 . . . . 149 A H . 16804 1 410 . 1 1 105 105 ALA CA C 13 50.439 . . 1 . . . . 149 A CA . 16804 1 411 . 1 1 105 105 ALA CB C 13 23.471 . . 1 . . . . 149 A CB . 16804 1 412 . 1 1 105 105 ALA N N 15 122.492 . . 1 . . . . 149 A N . 16804 1 413 . 1 1 106 106 LEU H H 1 9.647 . . 1 . . . . 150 L H . 16804 1 414 . 1 1 106 106 LEU CA C 13 52.991 . . 1 . . . . 150 L CA . 16804 1 415 . 1 1 106 106 LEU N N 15 127.612 . . 1 . . . . 150 L N . 16804 1 416 . 1 1 107 107 CYS H H 1 7.383 . . 1 . . . . 151 C H . 16804 1 417 . 1 1 107 107 CYS N N 15 121.348 . . 1 . . . . 151 C N . 16804 1 418 . 1 1 110 110 PRO CA C 13 63.781 . . 1 . . . . 154 P CA . 16804 1 419 . 1 1 110 110 PRO CB C 13 31.995 . . 1 . . . . 154 P CB . 16804 1 420 . 1 1 110 110 PRO CD C 13 50.660 . . 1 . . . . 154 P CD . 16804 1 421 . 1 1 110 110 PRO CG C 13 27.528 . . 1 . . . . 154 P CG . 16804 1 422 . 1 1 111 111 GLY H H 1 7.503 . . 1 . . . . 155 G H . 16804 1 423 . 1 1 111 111 GLY N N 15 101.971 . . 1 . . . . 155 G N . 16804 1 424 . 1 1 112 112 PRO CA C 13 53.412 . . 1 . . . . 156 P CA . 16804 1 425 . 1 1 112 112 PRO CB C 13 32.104 . . 1 . . . . 156 P CB . 16804 1 426 . 1 1 112 112 PRO CD C 13 54.119 . . 1 . . . . 156 P CD . 16804 1 427 . 1 1 112 112 PRO CG C 13 24.856 . . 1 . . . . 156 P CG . 16804 1 428 . 1 1 113 113 VAL H H 1 8.643 . . 1 . . . . 157 V H . 16804 1 429 . 1 1 113 113 VAL CA C 13 61.778 . . 1 . . . . 157 V CA . 16804 1 430 . 1 1 113 113 VAL CB C 13 34.336 . . 1 . . . . 157 V CB . 16804 1 431 . 1 1 113 113 VAL CG1 C 13 23.988 . . 2 . . . . 157 V CG1 . 16804 1 432 . 1 1 113 113 VAL N N 15 124.706 . . 1 . . . . 157 V N . 16804 1 433 . 1 1 114 114 TYR H H 1 9.506 . . 1 . . . . 158 Y H . 16804 1 434 . 1 1 114 114 TYR CA C 13 56.152 . . 1 . . . . 158 Y CA . 16804 1 435 . 1 1 114 114 TYR CB C 13 40.759 . . 1 . . . . 158 Y CB . 16804 1 436 . 1 1 114 114 TYR N N 15 124.034 . . 1 . . . . 158 Y N . 16804 1 437 . 1 1 115 115 ASP H H 1 9.750 . . 1 . . . . 159 D H . 16804 1 438 . 1 1 115 115 ASP CA C 13 53.702 . . 1 . . . . 159 D CA . 16804 1 439 . 1 1 115 115 ASP CB C 13 41.263 . . 1 . . . . 159 D CB . 16804 1 440 . 1 1 115 115 ASP N N 15 122.703 . . 1 . . . . 159 D N . 16804 1 441 . 1 1 116 116 LEU H H 1 7.487 . . 1 . . . . 160 L H . 16804 1 442 . 1 1 116 116 LEU CA C 13 58.450 . . 1 . . . . 160 L CA . 16804 1 443 . 1 1 116 116 LEU CB C 13 42.366 . . 1 . . . . 160 L CB . 16804 1 444 . 1 1 116 116 LEU N N 15 125.578 . . 1 . . . . 160 L N . 16804 1 445 . 1 1 117 117 ARG H H 1 8.899 . . 1 . . . . 161 R H . 16804 1 446 . 1 1 117 117 ARG CA C 13 58.752 . . 1 . . . . 161 R CA . 16804 1 447 . 1 1 117 117 ARG CB C 13 29.828 . . 1 . . . . 161 R CB . 16804 1 448 . 1 1 117 117 ARG N N 15 118.045 . . 1 . . . . 161 R N . 16804 1 449 . 1 1 118 118 HIS H H 1 7.226 . . 1 . . . . 162 H H . 16804 1 450 . 1 1 118 118 HIS CA C 13 53.819 . . 1 . . . . 162 H CA . 16804 1 451 . 1 1 118 118 HIS CB C 13 27.667 . . 1 . . . . 162 H CB . 16804 1 452 . 1 1 118 118 HIS N N 15 114.256 . . 1 . . . . 162 H N . 16804 1 453 . 1 1 119 119 GLY H H 1 6.623 . . 1 . . . . 163 G H . 16804 1 454 . 1 1 119 119 GLY CA C 13 48.032 . . 1 . . . . 163 G CA . 16804 1 455 . 1 1 119 119 GLY N N 15 105.869 . . 1 . . . . 163 G N . 16804 1 456 . 1 1 120 120 ALA H H 1 8.160 . . 1 . . . . 164 A H . 16804 1 457 . 1 1 120 120 ALA CA C 13 52.824 . . 1 . . . . 164 A CA . 16804 1 458 . 1 1 120 120 ALA CB C 13 17.386 . . 1 . . . . 164 A CB . 16804 1 459 . 1 1 120 120 ALA N N 15 118.590 . . 1 . . . . 164 A N . 16804 1 460 . 1 1 121 121 GLN H H 1 6.790 . . 1 . . . . 165 Q H . 16804 1 461 . 1 1 121 121 GLN CA C 13 57.147 . . 1 . . . . 165 Q CA . 16804 1 462 . 1 1 121 121 GLN CB C 13 29.546 . . 1 . . . . 165 Q CB . 16804 1 463 . 1 1 121 121 GLN CG C 13 33.670 . . 1 . . . . 165 Q CG . 16804 1 464 . 1 1 121 121 GLN N N 15 113.566 . . 1 . . . . 165 Q N . 16804 1 465 . 1 1 122 122 VAL H H 1 8.913 . . 1 . . . . 166 V H . 16804 1 466 . 1 1 122 122 VAL CA C 13 63.575 . . 1 . . . . 166 V CA . 16804 1 467 . 1 1 122 122 VAL CB C 13 31.401 . . 1 . . . . 166 V CB . 16804 1 468 . 1 1 122 122 VAL CG1 C 13 24.694 . . 2 . . . . 166 V CG1 . 16804 1 469 . 1 1 122 122 VAL CG2 C 13 27.339 . . 2 . . . . 166 V CG2 . 16804 1 470 . 1 1 122 122 VAL N N 15 126.705 . . 1 . . . . 166 V N . 16804 1 471 . 1 1 123 123 ILE H H 1 8.593 . . 1 . . . . 167 I H . 16804 1 472 . 1 1 123 123 ILE CA C 13 61.228 . . 1 . . . . 167 I CA . 16804 1 473 . 1 1 123 123 ILE CB C 13 39.227 . . 1 . . . . 167 I CB . 16804 1 474 . 1 1 123 123 ILE CG1 C 13 26.830 . . 1 . . . . 167 I CG1 . 16804 1 475 . 1 1 123 123 ILE N N 15 119.546 . . 1 . . . . 167 I N . 16804 1 476 . 1 1 124 124 ALA H H 1 7.637 . . 1 . . . . 168 A H . 16804 1 477 . 1 1 124 124 ALA CA C 13 52.733 . . 1 . . . . 168 A CA . 16804 1 478 . 1 1 124 124 ALA CB C 13 22.109 . . 1 . . . . 168 A CB . 16804 1 479 . 1 1 124 124 ALA N N 15 121.995 . . 1 . . . . 168 A N . 16804 1 480 . 1 1 125 125 GLY H H 1 8.454 . . 1 . . . . 169 G H . 16804 1 481 . 1 1 125 125 GLY CA C 13 44.870 . . 1 . . . . 169 G CA . 16804 1 482 . 1 1 125 125 GLY N N 15 104.803 . . 1 . . . . 169 G N . 16804 1 483 . 1 1 128 128 PRO CA C 13 63.394 . . 1 . . . . 172 P CA . 16804 1 484 . 1 1 128 128 PRO CB C 13 32.368 . . 1 . . . . 172 P CB . 16804 1 485 . 1 1 129 129 ARG H H 1 7.127 . . 1 . . . . 173 R H . 16804 1 486 . 1 1 129 129 ARG N N 15 114.715 . . 1 . . . . 173 R N . 16804 1 487 . 1 1 132 132 PRO CA C 13 54.999 . . 1 . . . . 176 P CA . 16804 1 488 . 1 1 132 132 PRO CB C 13 30.736 . . 1 . . . . 176 P CB . 16804 1 489 . 1 1 132 132 PRO CD C 13 50.525 . . 1 . . . . 176 P CD . 16804 1 490 . 1 1 132 132 PRO CG C 13 27.431 . . 1 . . . . 176 P CG . 16804 1 491 . 1 1 133 133 GLN H H 1 7.841 . . 1 . . . . 177 Q H . 16804 1 492 . 1 1 133 133 GLN CA C 13 55.512 . . 1 . . . . 177 Q CA . 16804 1 493 . 1 1 133 133 GLN CB C 13 29.119 . . 1 . . . . 177 Q CB . 16804 1 494 . 1 1 133 133 GLN CG C 13 32.912 . . 1 . . . . 177 Q CG . 16804 1 495 . 1 1 133 133 GLN N N 15 117.804 . . 1 . . . . 177 Q N . 16804 1 496 . 1 1 134 134 LEU H H 1 8.681 . . 1 . . . . 178 L H . 16804 1 497 . 1 1 134 134 LEU N N 15 128.403 . . 1 . . . . 178 L N . 16804 1 498 . 1 1 135 135 PRO CA C 13 63.023 . . 1 . . . . 179 P CA . 16804 1 499 . 1 1 135 135 PRO CB C 13 32.746 . . 1 . . . . 179 P CB . 16804 1 500 . 1 1 135 135 PRO CD C 13 55.131 . . 1 . . . . 179 P CD . 16804 1 501 . 1 1 135 135 PRO CG C 13 31.525 . . 1 . . . . 179 P CG . 16804 1 502 . 1 1 136 136 VAL H H 1 7.630 . . 1 . . . . 180 V H . 16804 1 503 . 1 1 136 136 VAL CA C 13 59.394 . . 1 . . . . 180 V CA . 16804 1 504 . 1 1 136 136 VAL CB C 13 36.865 . . 1 . . . . 180 V CB . 16804 1 505 . 1 1 136 136 VAL CG1 C 13 21.936 . . 2 . . . . 180 V CG1 . 16804 1 506 . 1 1 136 136 VAL CG2 C 13 27.433 . . 2 . . . . 180 V CG2 . 16804 1 507 . 1 1 136 136 VAL N N 15 116.305 . . 1 . . . . 180 V N . 16804 1 508 . 1 1 137 137 ARG H H 1 9.000 . . 1 . . . . 181 R H . 16804 1 509 . 1 1 137 137 ARG CA C 13 54.238 . . 1 . . . . 181 R CA . 16804 1 510 . 1 1 137 137 ARG CB C 13 33.386 . . 1 . . . . 181 R CB . 16804 1 511 . 1 1 137 137 ARG N N 15 118.650 . . 1 . . . . 181 R N . 16804 1 512 . 1 1 138 138 VAL H H 1 8.587 . . 1 . . . . 182 V H . 16804 1 513 . 1 1 138 138 VAL CA C 13 60.792 . . 1 . . . . 182 V CA . 16804 1 514 . 1 1 138 138 VAL CB C 13 32.985 . . 1 . . . . 182 V CB . 16804 1 515 . 1 1 138 138 VAL CG1 C 13 21.697 . . 2 . . . . 182 V CG1 . 16804 1 516 . 1 1 138 138 VAL N N 15 119.616 . . 1 . . . . 182 V N . 16804 1 517 . 1 1 139 139 GLU H H 1 9.370 . . 1 . . . . 183 E H . 16804 1 518 . 1 1 139 139 GLU CA C 13 55.118 . . 1 . . . . 183 E CA . 16804 1 519 . 1 1 139 139 GLU CB C 13 31.939 . . 1 . . . . 183 E CB . 16804 1 520 . 1 1 139 139 GLU CG C 13 35.583 . . 1 . . . . 183 E CG . 16804 1 521 . 1 1 139 139 GLU N N 15 128.318 . . 1 . . . . 183 E N . 16804 1 522 . 1 1 140 140 ASP H H 1 9.526 . . 1 . . . . 184 D H . 16804 1 523 . 1 1 140 140 ASP CA C 13 55.300 . . 1 . . . . 184 D CA . 16804 1 524 . 1 1 140 140 ASP CB C 13 39.717 . . 1 . . . . 184 D CB . 16804 1 525 . 1 1 140 140 ASP N N 15 128.508 . . 1 . . . . 184 D N . 16804 1 526 . 1 1 141 141 GLY H H 1 8.125 . . 1 . . . . 185 G H . 16804 1 527 . 1 1 141 141 GLY CA C 13 45.780 . . 1 . . . . 185 G CA . 16804 1 528 . 1 1 141 141 GLY N N 15 102.000 . . 1 . . . . 185 G N . 16804 1 529 . 1 1 142 142 VAL H H 1 7.884 . . 1 . . . . 186 V H . 16804 1 530 . 1 1 142 142 VAL CA C 13 61.022 . . 1 . . . . 186 V CA . 16804 1 531 . 1 1 142 142 VAL CB C 13 34.398 . . 1 . . . . 186 V CB . 16804 1 532 . 1 1 142 142 VAL CG1 C 13 22.844 . . 2 . . . . 186 V CG1 . 16804 1 533 . 1 1 142 142 VAL N N 15 120.939 . . 1 . . . . 186 V N . 16804 1 534 . 1 1 143 143 LEU H H 1 8.275 . . 1 . . . . 187 L H . 16804 1 535 . 1 1 143 143 LEU CA C 13 54.681 . . 1 . . . . 187 L CA . 16804 1 536 . 1 1 143 143 LEU CB C 13 43.247 . . 1 . . . . 187 L CB . 16804 1 537 . 1 1 143 143 LEU CD1 C 13 25.819 . . 2 . . . . 187 L CD1 . 16804 1 538 . 1 1 143 143 LEU CG C 13 32.256 . . 1 . . . . 187 L CG . 16804 1 539 . 1 1 143 143 LEU N N 15 124.843 . . 1 . . . . 187 L N . 16804 1 540 . 1 1 144 144 VAL H H 1 8.776 . . 1 . . . . 188 V H . 16804 1 541 . 1 1 144 144 VAL CA C 13 59.485 . . 1 . . . . 188 V CA . 16804 1 542 . 1 1 144 144 VAL CB C 13 36.334 . . 1 . . . . 188 V CB . 16804 1 543 . 1 1 144 144 VAL CG1 C 13 19.588 . . 2 . . . . 188 V CG1 . 16804 1 544 . 1 1 144 144 VAL CG2 C 13 21.360 . . 2 . . . . 188 V CG2 . 16804 1 545 . 1 1 144 144 VAL N N 15 119.362 . . 1 . . . . 188 V N . 16804 1 546 . 1 1 145 145 ALA H H 1 9.137 . . 1 . . . . 189 A H . 16804 1 547 . 1 1 145 145 ALA CA C 13 52.365 . . 1 . . . . 189 A CA . 16804 1 548 . 1 1 145 145 ALA CB C 13 19.044 . . 1 . . . . 189 A CB . 16804 1 549 . 1 1 145 145 ALA N N 15 124.998 . . 1 . . . . 189 A N . 16804 1 550 . 1 1 146 146 ALA H H 1 9.133 . . 1 . . . . 190 A H . 16804 1 551 . 1 1 146 146 ALA CA C 13 50.975 . . 1 . . . . 190 A CA . 16804 1 552 . 1 1 146 146 ALA CB C 13 19.489 . . 1 . . . . 190 A CB . 16804 1 553 . 1 1 146 146 ALA N N 15 128.743 . . 1 . . . . 190 A N . 16804 1 554 . 1 1 147 147 GLY H H 1 7.350 . . 1 . . . . 191 G H . 16804 1 555 . 1 1 147 147 GLY CA C 13 44.529 . . 1 . . . . 191 G CA . 16804 1 556 . 1 1 147 147 GLY N N 15 104.650 . . 1 . . . . 191 G N . 16804 1 557 . 1 1 148 148 GLU H H 1 7.779 . . 1 . . . . 192 E H . 16804 1 558 . 1 1 148 148 GLU CA C 13 55.242 . . 1 . . . . 192 E CA . 16804 1 559 . 1 1 148 148 GLU CB C 13 30.723 . . 1 . . . . 192 E CB . 16804 1 560 . 1 1 148 148 GLU CG C 13 35.762 . . 1 . . . . 192 E CG . 16804 1 561 . 1 1 148 148 GLU N N 15 115.249 . . 1 . . . . 192 E N . 16804 1 562 . 1 1 149 149 PHE H H 1 7.845 . . 1 . . . . 193 F H . 16804 1 563 . 1 1 149 149 PHE CA C 13 60.923 . . 1 . . . . 193 F CA . 16804 1 564 . 1 1 149 149 PHE CB C 13 40.887 . . 1 . . . . 193 F CB . 16804 1 565 . 1 1 149 149 PHE N N 15 115.293 . . 1 . . . . 193 F N . 16804 1 566 . 1 1 150 150 LEU H H 1 8.720 . . 1 . . . . 194 L H . 16804 1 567 . 1 1 150 150 LEU CA C 13 55.638 . . 1 . . . . 194 L CA . 16804 1 568 . 1 1 150 150 LEU CB C 13 40.570 . . 1 . . . . 194 L CB . 16804 1 569 . 1 1 150 150 LEU CD1 C 13 22.603 . . 2 . . . . 194 L CD1 . 16804 1 570 . 1 1 150 150 LEU N N 15 120.267 . . 1 . . . . 194 L N . 16804 1 571 . 1 1 151 151 GLY H H 1 7.434 . . 1 . . . . 195 G H . 16804 1 572 . 1 1 151 151 GLY N N 15 107.781 . . 1 . . . . 195 G N . 16804 1 573 . 1 1 152 152 PRO CA C 13 63.260 . . 1 . . . . 196 P CA . 16804 1 574 . 1 1 152 152 PRO CB C 13 32.006 . . 1 . . . . 196 P CB . 16804 1 575 . 1 1 152 152 PRO CD C 13 50.678 . . 1 . . . . 196 P CD . 16804 1 576 . 1 1 152 152 PRO CG C 13 27.433 . . 1 . . . . 196 P CG . 16804 1 577 . 1 1 153 153 VAL H H 1 8.794 . . 1 . . . . 197 V H . 16804 1 578 . 1 1 153 153 VAL CA C 13 63.063 . . 1 . . . . 197 V CA . 16804 1 579 . 1 1 153 153 VAL CB C 13 31.576 . . 1 . . . . 197 V CB . 16804 1 580 . 1 1 153 153 VAL CG1 C 13 23.834 . . 2 . . . . 197 V CG1 . 16804 1 581 . 1 1 153 153 VAL CG2 C 13 27.528 . . 2 . . . . 197 V CG2 . 16804 1 582 . 1 1 153 153 VAL N N 15 129.964 . . 1 . . . . 197 V N . 16804 1 583 . 1 1 154 154 GLY H H 1 8.951 . . 1 . . . . 198 G H . 16804 1 584 . 1 1 154 154 GLY CA C 13 44.023 . . 1 . . . . 198 G CA . 16804 1 585 . 1 1 154 154 GLY N N 15 113.936 . . 1 . . . . 198 G N . 16804 1 586 . 1 1 155 155 VAL H H 1 8.346 . . 1 . . . . 199 V H . 16804 1 587 . 1 1 155 155 VAL CA C 13 63.120 . . 1 . . . . 199 V CA . 16804 1 588 . 1 1 155 155 VAL CB C 13 31.904 . . 1 . . . . 199 V CB . 16804 1 589 . 1 1 155 155 VAL CG1 C 13 19.624 . . 2 . . . . 199 V CG1 . 16804 1 590 . 1 1 155 155 VAL CG2 C 13 20.415 . . 2 . . . . 199 V CG2 . 16804 1 591 . 1 1 155 155 VAL N N 15 120.719 . . 1 . . . . 199 V N . 16804 1 592 . 1 1 156 156 GLN H H 1 8.807 . . 1 . . . . 200 Q H . 16804 1 593 . 1 1 156 156 GLN CA C 13 54.949 . . 1 . . . . 200 Q CA . 16804 1 594 . 1 1 156 156 GLN CB C 13 30.045 . . 1 . . . . 200 Q CB . 16804 1 595 . 1 1 156 156 GLN CG C 13 33.807 . . 1 . . . . 200 Q CG . 16804 1 596 . 1 1 156 156 GLN N N 15 127.955 . . 1 . . . . 200 Q N . 16804 1 597 . 1 1 157 157 ALA H H 1 8.198 . . 1 . . . . 201 A H . 16804 1 598 . 1 1 157 157 ALA N N 15 132.358 . . 1 . . . . 201 A N . 16804 1 stop_ save_