data_51788 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51788 _Entry.Title ; Solid-State NMR Assignment of Tsa1 Wild Type, a decameric Peroxiredoxin, in its native oxidized state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-20 _Entry.Accession_date 2023-01-20 _Entry.Last_release_date 2023-01-23 _Entry.Original_release_date 2023-01-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Assignment of decameric native 2H13C15N Tsa1 protein by solid-state NMR in its native state (oxidized) using proton detection at 298K, MAS 50kHz. ; _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.ORCID _Entry_author.Entry_ID 1 Laura Troussicot . . . 0000-0001-8297-8886 51788 2 Alicia Vallet . . . . 51788 3 Mikael Molin . . . 0000-0002-3903-8503 51788 4 Bjorn Burmann . M. . 0000-0002-3135-7964 51788 5 Paul Schanda . . . 0000-0002-9350-7606 51788 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut de Biologie Structurale, Grenoble' . 51788 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51788 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 248 51788 '15N chemical shifts' 86 51788 '1H chemical shifts' 86 51788 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 2 . . 2023-05-25 2023-01-20 update BMRB 'update entry citation' 51788 1 . . 2023-04-26 2023-01-20 original author 'original release' 51788 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51788 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37140345 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Disulfide-Bond-Induced Structural Frustration and Dynamic Disorder in a Peroxiredoxin from MAS NMR ; _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 145 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 10700 _Citation.Page_last 10711 _Citation.Year 2023 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Laura Troussicot L. . . . 51788 1 2 Alicia Vallet A. . . . 51788 1 3 Mikael Molin M. . . . 51788 1 4 Bjorn Burmann B. M. . . 51788 1 5 Paul Schanda P. . . . 51788 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51788 _Assembly.ID 1 _Assembly.Name 'Homodecameric TSA1' _Assembly.BMRB_code . _Assembly.Number_of_components 10 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 215900 _Assembly.Enzyme_commission_number . _Assembly.Details . _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 'TSA1, chain 1' 1 $entity_1 . . yes native no no . . . 51788 1 2 'TSA1, chain 2' 1 $entity_1 . . no native no no . . . 51788 1 3 'TSA1, chain 3' 1 $entity_1 . . no native no no . . . 51788 1 4 'TSA1, chain 4' 1 $entity_1 . . no native no no . . . 51788 1 5 'TSA1, chain 5' 1 $entity_1 . . no native no no . . . 51788 1 6 'TSA1, chain 6' 1 $entity_1 . . no native no no . . . 51788 1 7 'TSA1, chain 7' 1 $entity_1 . . no native no no . . . 51788 1 8 'TSA1, chain 8' 1 $entity_1 . . no native no no . . . 51788 1 9 'TSA1, chain 9' 1 $entity_1 . . no native no no . . . 51788 1 10 'TSA1, chain 10' 1 $entity_1 . . no native no no . . . 51788 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 48 48 SG . 1 . 1 CYS 171 171 SG . . . . . . . . . . . . 51788 1 2 disulfide single . 2 . 1 CYS 48 48 SG . 2 . 1 CYS 171 171 SG . . . . . . . . . . . . 51788 1 3 disulfide single . 3 . 1 CYS 48 48 SG . 3 . 1 CYS 171 171 SG . . . . . . . . . . . . 51788 1 4 disulfide single . 4 . 1 CYS 48 48 SG . 4 . 1 CYS 171 171 SG . . . . . . . . . . . . 51788 1 5 disulfide single . 5 . 1 CYS 48 48 SG . 5 . 1 CYS 171 171 SG . . . . . . . . . . . . 51788 1 6 disulfide single . 6 . 1 CYS 48 48 SG . 6 . 1 CYS 171 171 SG . . . . . . . . . . . . 51788 1 7 disulfide single . 7 . 1 CYS 48 48 SG . 7 . 1 CYS 171 171 SG . . . . . . . . . . . . 51788 1 8 disulfide single . 8 . 1 CYS 48 48 SG . 8 . 1 CYS 171 171 SG . . . . . . . . . . . . 51788 1 9 disulfide single . 9 . 1 CYS 48 48 SG . 9 . 1 CYS 171 171 SG . . . . . . . . . . . . 51788 1 10 disulfide single . 10 . 1 CYS 48 48 SG . 10 . 1 CYS 171 171 SG . . . . . . . . . . . . 51788 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51788 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MVAQVQKQAPTFKKTAVVDG VFDEVSLDKYKGKYVVLAFI PLAFTFVCPTEIIAFSEAAK KFEEQGAQVLFASTDSEYSL LAWTNIPRKEGGLGPINIPL LADTNHSLSRDYGVLIEEEG VALRGLFIIDPKGVIRHITI NDLPVGRNVDEALRLVEAFQ WTDKNGTVLPCNWTPGAATI KPTVEDSKEYFEAANK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _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 no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 196 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21590 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes UNP P34760 . . . . . . . . . . . . . . . . 51788 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 . MET . 51788 1 2 . VAL . 51788 1 3 . ALA . 51788 1 4 . GLN . 51788 1 5 . VAL . 51788 1 6 . GLN . 51788 1 7 . LYS . 51788 1 8 . GLN . 51788 1 9 . ALA . 51788 1 10 . PRO . 51788 1 11 . THR . 51788 1 12 . PHE . 51788 1 13 . LYS . 51788 1 14 . LYS . 51788 1 15 . THR . 51788 1 16 . ALA . 51788 1 17 . VAL . 51788 1 18 . VAL . 51788 1 19 . ASP . 51788 1 20 . GLY . 51788 1 21 . VAL . 51788 1 22 . PHE . 51788 1 23 . ASP . 51788 1 24 . GLU . 51788 1 25 . VAL . 51788 1 26 . SER . 51788 1 27 . LEU . 51788 1 28 . ASP . 51788 1 29 . LYS . 51788 1 30 . TYR . 51788 1 31 . LYS . 51788 1 32 . GLY . 51788 1 33 . LYS . 51788 1 34 . TYR . 51788 1 35 . VAL . 51788 1 36 . VAL . 51788 1 37 . LEU . 51788 1 38 . ALA . 51788 1 39 . PHE . 51788 1 40 . ILE . 51788 1 41 . PRO . 51788 1 42 . LEU . 51788 1 43 . ALA . 51788 1 44 . PHE . 51788 1 45 . THR . 51788 1 46 . PHE . 51788 1 47 . VAL . 51788 1 48 . CYS . 51788 1 49 . PRO . 51788 1 50 . THR . 51788 1 51 . GLU . 51788 1 52 . ILE . 51788 1 53 . ILE . 51788 1 54 . ALA . 51788 1 55 . PHE . 51788 1 56 . SER . 51788 1 57 . GLU . 51788 1 58 . ALA . 51788 1 59 . ALA . 51788 1 60 . LYS . 51788 1 61 . LYS . 51788 1 62 . PHE . 51788 1 63 . GLU . 51788 1 64 . GLU . 51788 1 65 . GLN . 51788 1 66 . GLY . 51788 1 67 . ALA . 51788 1 68 . GLN . 51788 1 69 . VAL . 51788 1 70 . LEU . 51788 1 71 . PHE . 51788 1 72 . ALA . 51788 1 73 . SER . 51788 1 74 . THR . 51788 1 75 . ASP . 51788 1 76 . SER . 51788 1 77 . GLU . 51788 1 78 . TYR . 51788 1 79 . SER . 51788 1 80 . LEU . 51788 1 81 . LEU . 51788 1 82 . ALA . 51788 1 83 . TRP . 51788 1 84 . THR . 51788 1 85 . ASN . 51788 1 86 . ILE . 51788 1 87 . PRO . 51788 1 88 . ARG . 51788 1 89 . LYS . 51788 1 90 . GLU . 51788 1 91 . GLY . 51788 1 92 . GLY . 51788 1 93 . LEU . 51788 1 94 . GLY . 51788 1 95 . PRO . 51788 1 96 . ILE . 51788 1 97 . ASN . 51788 1 98 . ILE . 51788 1 99 . PRO . 51788 1 100 . LEU . 51788 1 101 . LEU . 51788 1 102 . ALA . 51788 1 103 . ASP . 51788 1 104 . THR . 51788 1 105 . ASN . 51788 1 106 . HIS . 51788 1 107 . SER . 51788 1 108 . LEU . 51788 1 109 . SER . 51788 1 110 . ARG . 51788 1 111 . ASP . 51788 1 112 . TYR . 51788 1 113 . GLY . 51788 1 114 . VAL . 51788 1 115 . LEU . 51788 1 116 . ILE . 51788 1 117 . GLU . 51788 1 118 . GLU . 51788 1 119 . GLU . 51788 1 120 . GLY . 51788 1 121 . VAL . 51788 1 122 . ALA . 51788 1 123 . LEU . 51788 1 124 . ARG . 51788 1 125 . GLY . 51788 1 126 . LEU . 51788 1 127 . PHE . 51788 1 128 . ILE . 51788 1 129 . ILE . 51788 1 130 . ASP . 51788 1 131 . PRO . 51788 1 132 . LYS . 51788 1 133 . GLY . 51788 1 134 . VAL . 51788 1 135 . ILE . 51788 1 136 . ARG . 51788 1 137 . HIS . 51788 1 138 . ILE . 51788 1 139 . THR . 51788 1 140 . ILE . 51788 1 141 . ASN . 51788 1 142 . ASP . 51788 1 143 . LEU . 51788 1 144 . PRO . 51788 1 145 . VAL . 51788 1 146 . GLY . 51788 1 147 . ARG . 51788 1 148 . ASN . 51788 1 149 . VAL . 51788 1 150 . ASP . 51788 1 151 . GLU . 51788 1 152 . ALA . 51788 1 153 . LEU . 51788 1 154 . ARG . 51788 1 155 . LEU . 51788 1 156 . VAL . 51788 1 157 . GLU . 51788 1 158 . ALA . 51788 1 159 . PHE . 51788 1 160 . GLN . 51788 1 161 . TRP . 51788 1 162 . THR . 51788 1 163 . ASP . 51788 1 164 . LYS . 51788 1 165 . ASN . 51788 1 166 . GLY . 51788 1 167 . THR . 51788 1 168 . VAL . 51788 1 169 . LEU . 51788 1 170 . PRO . 51788 1 171 . CYS . 51788 1 172 . ASN . 51788 1 173 . TRP . 51788 1 174 . THR . 51788 1 175 . PRO . 51788 1 176 . GLY . 51788 1 177 . ALA . 51788 1 178 . ALA . 51788 1 179 . THR . 51788 1 180 . ILE . 51788 1 181 . LYS . 51788 1 182 . PRO . 51788 1 183 . THR . 51788 1 184 . VAL . 51788 1 185 . GLU . 51788 1 186 . ASP . 51788 1 187 . SER . 51788 1 188 . LYS . 51788 1 189 . GLU . 51788 1 190 . TYR . 51788 1 191 . PHE . 51788 1 192 . GLU . 51788 1 193 . ALA . 51788 1 194 . ALA . 51788 1 195 . ASN . 51788 1 196 . LYS . 51788 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 51788 1 . VAL 2 2 51788 1 . ALA 3 3 51788 1 . GLN 4 4 51788 1 . VAL 5 5 51788 1 . GLN 6 6 51788 1 . LYS 7 7 51788 1 . GLN 8 8 51788 1 . ALA 9 9 51788 1 . PRO 10 10 51788 1 . THR 11 11 51788 1 . PHE 12 12 51788 1 . LYS 13 13 51788 1 . LYS 14 14 51788 1 . THR 15 15 51788 1 . ALA 16 16 51788 1 . VAL 17 17 51788 1 . VAL 18 18 51788 1 . ASP 19 19 51788 1 . GLY 20 20 51788 1 . VAL 21 21 51788 1 . PHE 22 22 51788 1 . ASP 23 23 51788 1 . GLU 24 24 51788 1 . VAL 25 25 51788 1 . SER 26 26 51788 1 . LEU 27 27 51788 1 . ASP 28 28 51788 1 . LYS 29 29 51788 1 . TYR 30 30 51788 1 . LYS 31 31 51788 1 . GLY 32 32 51788 1 . LYS 33 33 51788 1 . TYR 34 34 51788 1 . VAL 35 35 51788 1 . VAL 36 36 51788 1 . LEU 37 37 51788 1 . ALA 38 38 51788 1 . PHE 39 39 51788 1 . ILE 40 40 51788 1 . PRO 41 41 51788 1 . LEU 42 42 51788 1 . ALA 43 43 51788 1 . PHE 44 44 51788 1 . THR 45 45 51788 1 . PHE 46 46 51788 1 . VAL 47 47 51788 1 . CYS 48 48 51788 1 . PRO 49 49 51788 1 . THR 50 50 51788 1 . GLU 51 51 51788 1 . ILE 52 52 51788 1 . ILE 53 53 51788 1 . ALA 54 54 51788 1 . PHE 55 55 51788 1 . SER 56 56 51788 1 . GLU 57 57 51788 1 . ALA 58 58 51788 1 . ALA 59 59 51788 1 . LYS 60 60 51788 1 . LYS 61 61 51788 1 . PHE 62 62 51788 1 . GLU 63 63 51788 1 . GLU 64 64 51788 1 . GLN 65 65 51788 1 . GLY 66 66 51788 1 . ALA 67 67 51788 1 . GLN 68 68 51788 1 . VAL 69 69 51788 1 . LEU 70 70 51788 1 . PHE 71 71 51788 1 . ALA 72 72 51788 1 . SER 73 73 51788 1 . THR 74 74 51788 1 . ASP 75 75 51788 1 . SER 76 76 51788 1 . GLU 77 77 51788 1 . TYR 78 78 51788 1 . SER 79 79 51788 1 . LEU 80 80 51788 1 . LEU 81 81 51788 1 . ALA 82 82 51788 1 . TRP 83 83 51788 1 . THR 84 84 51788 1 . ASN 85 85 51788 1 . ILE 86 86 51788 1 . PRO 87 87 51788 1 . ARG 88 88 51788 1 . LYS 89 89 51788 1 . GLU 90 90 51788 1 . GLY 91 91 51788 1 . GLY 92 92 51788 1 . LEU 93 93 51788 1 . GLY 94 94 51788 1 . PRO 95 95 51788 1 . ILE 96 96 51788 1 . ASN 97 97 51788 1 . ILE 98 98 51788 1 . PRO 99 99 51788 1 . LEU 100 100 51788 1 . LEU 101 101 51788 1 . ALA 102 102 51788 1 . ASP 103 103 51788 1 . THR 104 104 51788 1 . ASN 105 105 51788 1 . HIS 106 106 51788 1 . SER 107 107 51788 1 . LEU 108 108 51788 1 . SER 109 109 51788 1 . ARG 110 110 51788 1 . ASP 111 111 51788 1 . TYR 112 112 51788 1 . GLY 113 113 51788 1 . VAL 114 114 51788 1 . LEU 115 115 51788 1 . ILE 116 116 51788 1 . GLU 117 117 51788 1 . GLU 118 118 51788 1 . GLU 119 119 51788 1 . GLY 120 120 51788 1 . VAL 121 121 51788 1 . ALA 122 122 51788 1 . LEU 123 123 51788 1 . ARG 124 124 51788 1 . GLY 125 125 51788 1 . LEU 126 126 51788 1 . PHE 127 127 51788 1 . ILE 128 128 51788 1 . ILE 129 129 51788 1 . ASP 130 130 51788 1 . PRO 131 131 51788 1 . LYS 132 132 51788 1 . GLY 133 133 51788 1 . VAL 134 134 51788 1 . ILE 135 135 51788 1 . ARG 136 136 51788 1 . HIS 137 137 51788 1 . ILE 138 138 51788 1 . THR 139 139 51788 1 . ILE 140 140 51788 1 . ASN 141 141 51788 1 . ASP 142 142 51788 1 . LEU 143 143 51788 1 . PRO 144 144 51788 1 . VAL 145 145 51788 1 . GLY 146 146 51788 1 . ARG 147 147 51788 1 . ASN 148 148 51788 1 . VAL 149 149 51788 1 . ASP 150 150 51788 1 . GLU 151 151 51788 1 . ALA 152 152 51788 1 . LEU 153 153 51788 1 . ARG 154 154 51788 1 . LEU 155 155 51788 1 . VAL 156 156 51788 1 . GLU 157 157 51788 1 . ALA 158 158 51788 1 . PHE 159 159 51788 1 . GLN 160 160 51788 1 . TRP 161 161 51788 1 . THR 162 162 51788 1 . ASP 163 163 51788 1 . LYS 164 164 51788 1 . ASN 165 165 51788 1 . GLY 166 166 51788 1 . THR 167 167 51788 1 . VAL 168 168 51788 1 . LEU 169 169 51788 1 . PRO 170 170 51788 1 . CYS 171 171 51788 1 . ASN 172 172 51788 1 . TRP 173 173 51788 1 . THR 174 174 51788 1 . PRO 175 175 51788 1 . GLY 176 176 51788 1 . ALA 177 177 51788 1 . ALA 178 178 51788 1 . THR 179 179 51788 1 . ILE 180 180 51788 1 . LYS 181 181 51788 1 . PRO 182 182 51788 1 . THR 183 183 51788 1 . VAL 184 184 51788 1 . GLU 185 185 51788 1 . ASP 186 186 51788 1 . SER 187 187 51788 1 . LYS 188 188 51788 1 . GLU 189 189 51788 1 . TYR 190 190 51788 1 . PHE 191 191 51788 1 . GLU 192 192 51788 1 . ALA 193 193 51788 1 . ALA 194 194 51788 1 . ASN 195 195 51788 1 . LYS 196 196 51788 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51788 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . TSA1 . 51788 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51788 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET19b . . . 51788 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51788 _Sample.ID 1 _Sample.Name Tsa1_WT_NativeState _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 Homodecameric_TSA1_Native '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 2.5 . . mg . . . . 51788 1 2 'Phosphate buffer' 'natural abundance' . . . . . . 0.05 . . M . . . . 51788 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 51788 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Phosphate buffer pH 7.4 - 298K' _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' 0.05 . M 51788 1 pH 7.4 . pH 51788 1 pressure 1 . atm 51788 1 temperature 298 . K 51788 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51788 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51788 1 'data analysis' . 51788 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51788 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51788 2 processing . 51788 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51788 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51788 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D hNH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51788 1 2 '3D hCONH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51788 1 3 '3D hCOcaNH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51788 1 4 '3D hCANH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51788 1 5 '3D hCAcoNH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51788 1 6 '3D hNcocaNH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51788 1 7 '3D hcaCBcaNH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51788 1 8 '3D hcaCBcacoNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51788 1 9 '3D hNcacoNH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51788 1 10 '3D hcaCBCAcoNH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51788 1 11 '4D hCOCANH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51788 1 12 4DhcaCBCANH no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51788 1 13 '4D hCACONH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51788 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51788 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Reference _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51788 1 H 1 water protons . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51788 1 N 15 water protons . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51788 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51788 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Tsa1_Native_ss_CS _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 $chem_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 hNH' . . . 51788 1 2 '3D hCONH' . . . 51788 1 3 '3D hCOcaNH' . . . 51788 1 4 '3D hCANH' . . . 51788 1 5 '3D hCAcoNH' . . . 51788 1 6 '3D hNcocaNH' . . . 51788 1 7 '3D hcaCBcaNH' . . . 51788 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 $software_1 . . 51788 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 5 5 VAL H H 1 8.866977542 0.006744563674 . . . . . . . 5 VAL H . 51788 1 2 . 1 . 1 5 5 VAL C C 13 174.6372923 0 . . . . . . . 5 VAL C . 51788 1 3 . 1 . 1 5 5 VAL CA C 13 64.95093063 0 . . . . . . . 5 VAL CA . 51788 1 4 . 1 . 1 5 5 VAL CB C 13 30.62415808 0 . . . . . . . 5 VAL CB . 51788 1 5 . 1 . 1 5 5 VAL N N 15 124.1079808 0.08280930228 . . . . . . . 5 VAL N . 51788 1 6 . 1 . 1 6 6 GLN H H 1 8.990375767 0.01396822349 . . . . . . . 6 GLN H . 51788 1 7 . 1 . 1 6 6 GLN C C 13 173.9773147 0 . . . . . . . 6 GLN C . 51788 1 8 . 1 . 1 6 6 GLN CA C 13 59.29933155 0 . . . . . . . 6 GLN CA . 51788 1 9 . 1 . 1 6 6 GLN CB C 13 27.00108366 0 . . . . . . . 6 GLN CB . 51788 1 10 . 1 . 1 6 6 GLN N N 15 114.9509754 0.1540471599 . . . . . . . 6 GLN N . 51788 1 11 . 1 . 1 7 7 LYS H H 1 7.807661961 0.005324692866 . . . . . . . 7 LYS H . 51788 1 12 . 1 . 1 7 7 LYS C C 13 175.3995457 0 . . . . . . . 7 LYS C . 51788 1 13 . 1 . 1 7 7 LYS CA C 13 54.36138035 0 . . . . . . . 7 LYS CA . 51788 1 14 . 1 . 1 7 7 LYS CB C 13 34.42054297 0 . . . . . . . 7 LYS CB . 51788 1 15 . 1 . 1 7 7 LYS N N 15 118.0465859 0.09107666011 . . . . . . . 7 LYS N . 51788 1 16 . 1 . 1 8 8 GLN H H 1 8.519409527 0.01512576244 . . . . . . . 8 GLN H . 51788 1 17 . 1 . 1 8 8 GLN C C 13 176.2898362 0 . . . . . . . 8 GLN C . 51788 1 18 . 1 . 1 8 8 GLN CA C 13 56.73683696 0 . . . . . . . 8 GLN CA . 51788 1 19 . 1 . 1 8 8 GLN CB C 13 28.7026479 0 . . . . . . . 8 GLN CB . 51788 1 20 . 1 . 1 8 8 GLN N N 15 120.2646338 0.1053716527 . . . . . . . 8 GLN N . 51788 1 21 . 1 . 1 9 9 ALA H H 1 9.421692231 0.01401279049 . . . . . . . 9 ALA H . 51788 1 22 . 1 . 1 9 9 ALA C C 13 174.7520197 0 . . . . . . . 9 ALA C . 51788 1 23 . 1 . 1 9 9 ALA CA C 13 50.91059566 0 . . . . . . . 9 ALA CA . 51788 1 24 . 1 . 1 9 9 ALA CB C 13 17.8095158 0 . . . . . . . 9 ALA CB . 51788 1 25 . 1 . 1 9 9 ALA N N 15 130.7772713 0.02353416913 . . . . . . . 9 ALA N . 51788 1 26 . 1 . 1 11 11 THR H H 1 8.124564393 0.01076752035 . . . . . . . 11 THR H . 51788 1 27 . 1 . 1 11 11 THR C C 13 172.9918464 0 . . . . . . . 11 THR C . 51788 1 28 . 1 . 1 11 11 THR CA C 13 62.50468814 0 . . . . . . . 11 THR CA . 51788 1 29 . 1 . 1 11 11 THR CB C 13 69.9334213 0 . . . . . . . 11 THR CB . 51788 1 30 . 1 . 1 11 11 THR N N 15 117.0258353 0.0555959412 . . . . . . . 11 THR N . 51788 1 31 . 1 . 1 12 12 PHE H H 1 6.932522779 0.01097543439 . . . . . . . 12 PHE H . 51788 1 32 . 1 . 1 12 12 PHE C C 13 172.7004074 0 . . . . . . . 12 PHE C . 51788 1 33 . 1 . 1 12 12 PHE CA C 13 56.27547294 0.02411192622 . . . . . . . 12 PHE CA . 51788 1 34 . 1 . 1 12 12 PHE CB C 13 42.29109756 0 . . . . . . . 12 PHE CB . 51788 1 35 . 1 . 1 12 12 PHE N N 15 113.9158954 0.07249762587 . . . . . . . 12 PHE N . 51788 1 36 . 1 . 1 13 13 LYS H H 1 8.678352218 0.01070980631 . . . . . . . 13 LYS H . 51788 1 37 . 1 . 1 13 13 LYS C C 13 174.5617723 0 . . . . . . . 13 LYS C . 51788 1 38 . 1 . 1 13 13 LYS CA C 13 57.35244535 0 . . . . . . . 13 LYS CA . 51788 1 39 . 1 . 1 13 13 LYS CB C 13 33.74040515 0 . . . . . . . 13 LYS CB . 51788 1 40 . 1 . 1 13 13 LYS N N 15 121.6212807 0.04688057945 . . . . . . . 13 LYS N . 51788 1 41 . 1 . 1 14 14 LYS H H 1 8.8414573 0.01462606883 . . . . . . . 14 LYS H . 51788 1 42 . 1 . 1 14 14 LYS C C 13 174.5707741 0 . . . . . . . 14 LYS C . 51788 1 43 . 1 . 1 14 14 LYS CA C 13 52.77387934 0 . . . . . . . 14 LYS CA . 51788 1 44 . 1 . 1 14 14 LYS CB C 13 37.2390481 0 . . . . . . . 14 LYS CB . 51788 1 45 . 1 . 1 14 14 LYS N N 15 123.6998855 0.03531132634 . . . . . . . 14 LYS N . 51788 1 46 . 1 . 1 15 15 THR H H 1 9.000552579 0.0101826017 . . . . . . . 15 THR H . 51788 1 47 . 1 . 1 15 15 THR C C 13 170.8890392 0 . . . . . . . 15 THR C . 51788 1 48 . 1 . 1 15 15 THR CA C 13 64.78460205 0 . . . . . . . 15 THR CA . 51788 1 49 . 1 . 1 15 15 THR CB C 13 68.76431305 0 . . . . . . . 15 THR CB . 51788 1 50 . 1 . 1 15 15 THR N N 15 120.5545635 0.0365485782 . . . . . . . 15 THR N . 51788 1 51 . 1 . 1 16 16 ALA H H 1 9.004428088 0.009537620739 . . . . . . . 16 ALA H . 51788 1 52 . 1 . 1 16 16 ALA C C 13 175.2134669 0 . . . . . . . 16 ALA C . 51788 1 53 . 1 . 1 16 16 ALA CA C 13 49.43890412 0 . . . . . . . 16 ALA CA . 51788 1 54 . 1 . 1 16 16 ALA CB C 13 24.63707154 0 . . . . . . . 16 ALA CB . 51788 1 55 . 1 . 1 16 16 ALA N N 15 127.4584853 0.03751983088 . . . . . . . 16 ALA N . 51788 1 56 . 1 . 1 17 17 VAL H H 1 8.93433674 0.01176623378 . . . . . . . 17 VAL H . 51788 1 57 . 1 . 1 17 17 VAL C C 13 176.003325 0 . . . . . . . 17 VAL C . 51788 1 58 . 1 . 1 17 17 VAL CA C 13 62.66108456 0 . . . . . . . 17 VAL CA . 51788 1 59 . 1 . 1 17 17 VAL CB C 13 32.22120721 0 . . . . . . . 17 VAL CB . 51788 1 60 . 1 . 1 17 17 VAL N N 15 119.5910833 0.03821452142 . . . . . . . 17 VAL N . 51788 1 61 . 1 . 1 18 18 VAL H H 1 9.196153001 0.01162849781 . . . . . . . 18 VAL H . 51788 1 62 . 1 . 1 18 18 VAL C C 13 174.3679962 0 . . . . . . . 18 VAL C . 51788 1 63 . 1 . 1 18 18 VAL CA C 13 61.96281772 0 . . . . . . . 18 VAL CA . 51788 1 64 . 1 . 1 18 18 VAL CB C 13 34.31512741 0 . . . . . . . 18 VAL CB . 51788 1 65 . 1 . 1 18 18 VAL N N 15 130.0032824 0.05045441965 . . . . . . . 18 VAL N . 51788 1 66 . 1 . 1 19 19 ASP H H 1 9.316399901 0.01263587413 . . . . . . . 19 ASP H . 51788 1 67 . 1 . 1 19 19 ASP C C 13 175.4273596 0 . . . . . . . 19 ASP C . 51788 1 68 . 1 . 1 19 19 ASP CA C 13 55.84061052 0 . . . . . . . 19 ASP CA . 51788 1 69 . 1 . 1 19 19 ASP CB C 13 39.97910938 0 . . . . . . . 19 ASP CB . 51788 1 70 . 1 . 1 19 19 ASP N N 15 127.1598903 0.08603918504 . . . . . . . 19 ASP N . 51788 1 71 . 1 . 1 20 20 GLY H H 1 7.746360927 0.01449427682 . . . . . . . 20 GLY H . 51788 1 72 . 1 . 1 20 20 GLY C C 13 171.8784461 0 . . . . . . . 20 GLY C . 51788 1 73 . 1 . 1 20 20 GLY CA C 13 46.25505869 0.01483565772 . . . . . . . 20 GLY CA . 51788 1 74 . 1 . 1 20 20 GLY N N 15 100.9500031 0.04714374893 . . . . . . . 20 GLY N . 51788 1 75 . 1 . 1 21 21 VAL H H 1 7.523338729 0.01025067645 . . . . . . . 21 VAL H . 51788 1 76 . 1 . 1 21 21 VAL C C 13 173.052133 0 . . . . . . . 21 VAL C . 51788 1 77 . 1 . 1 21 21 VAL CA C 13 59.51194168 0 . . . . . . . 21 VAL CA . 51788 1 78 . 1 . 1 21 21 VAL CB C 13 35.45488001 0 . . . . . . . 21 VAL CB . 51788 1 79 . 1 . 1 21 21 VAL N N 15 114.684973 0.07225115911 . . . . . . . 21 VAL N . 51788 1 80 . 1 . 1 22 22 PHE H H 1 7.820634423 0.01201743575 . . . . . . . 22 PHE H . 51788 1 81 . 1 . 1 22 22 PHE C C 13 175.3851644 0 . . . . . . . 22 PHE C . 51788 1 82 . 1 . 1 22 22 PHE CA C 13 54.40814571 0 . . . . . . . 22 PHE CA . 51788 1 83 . 1 . 1 22 22 PHE CB C 13 38.76955185 0 . . . . . . . 22 PHE CB . 51788 1 84 . 1 . 1 22 22 PHE N N 15 117.7950877 0.1064877012 . . . . . . . 22 PHE N . 51788 1 85 . 1 . 1 23 23 ASP H H 1 9.437592448 0.01414091417 . . . . . . . 23 ASP H . 51788 1 86 . 1 . 1 23 23 ASP C C 13 173.6867379 0 . . . . . . . 23 ASP C . 51788 1 87 . 1 . 1 23 23 ASP CA C 13 53.11033536 0 . . . . . . . 23 ASP CA . 51788 1 88 . 1 . 1 23 23 ASP CB C 13 45.28250293 0 . . . . . . . 23 ASP CB . 51788 1 89 . 1 . 1 23 23 ASP N N 15 123.6261217 0.0585818447 . . . . . . . 23 ASP N . 51788 1 90 . 1 . 1 24 24 GLU H H 1 8.738208101 0.01120373309 . . . . . . . 24 GLU H . 51788 1 91 . 1 . 1 24 24 GLU C C 13 175.1321948 0 . . . . . . . 24 GLU C . 51788 1 92 . 1 . 1 24 24 GLU CA C 13 56.29125855 0 . . . . . . . 24 GLU CA . 51788 1 93 . 1 . 1 24 24 GLU CB C 13 31.78146344 0 . . . . . . . 24 GLU CB . 51788 1 94 . 1 . 1 24 24 GLU N N 15 122.6455287 0.06673805447 . . . . . . . 24 GLU N . 51788 1 95 . 1 . 1 25 25 VAL H H 1 9.156701323 0.01171328385 . . . . . . . 25 VAL H . 51788 1 96 . 1 . 1 25 25 VAL C C 13 172.3119321 0 . . . . . . . 25 VAL C . 51788 1 97 . 1 . 1 25 25 VAL CA C 13 61.87920072 0 . . . . . . . 25 VAL CA . 51788 1 98 . 1 . 1 25 25 VAL CB C 13 34.80815184 0 . . . . . . . 25 VAL CB . 51788 1 99 . 1 . 1 25 25 VAL N N 15 123.323599 0.1157865728 . . . . . . . 25 VAL N . 51788 1 100 . 1 . 1 26 26 SER H H 1 7.084906241 0.006373609079 . . . . . . . 26 SER H . 51788 1 101 . 1 . 1 26 26 SER C C 13 173.5022342 0 . . . . . . . 26 SER C . 51788 1 102 . 1 . 1 26 26 SER CA C 13 55.94169918 0 . . . . . . . 26 SER CA . 51788 1 103 . 1 . 1 26 26 SER CB C 13 66.31972536 0 . . . . . . . 26 SER CB . 51788 1 104 . 1 . 1 26 26 SER N N 15 116.6104776 0.1196183209 . . . . . . . 26 SER N . 51788 1 105 . 1 . 1 27 27 LEU H H 1 7.39048344 0.03173341563 . . . . . . . 27 LEU H . 51788 1 106 . 1 . 1 27 27 LEU C C 13 178.3420005 0 . . . . . . . 27 LEU C . 51788 1 107 . 1 . 1 27 27 LEU CA C 13 58.31707485 0 . . . . . . . 27 LEU CA . 51788 1 108 . 1 . 1 27 27 LEU CB C 13 39.62681597 0 . . . . . . . 27 LEU CB . 51788 1 109 . 1 . 1 27 27 LEU N N 15 121.8130521 0.04928817984 . . . . . . . 27 LEU N . 51788 1 110 . 1 . 1 28 28 ASP H H 1 7.88432281 0.02187841676 . . . . . . . 28 ASP H . 51788 1 111 . 1 . 1 28 28 ASP C C 13 176.3109821 0 . . . . . . . 28 ASP C . 51788 1 112 . 1 . 1 28 28 ASP CA C 13 56.44098501 0 . . . . . . . 28 ASP CA . 51788 1 113 . 1 . 1 28 28 ASP CB C 13 40.43386801 0 . . . . . . . 28 ASP CB . 51788 1 114 . 1 . 1 28 28 ASP N N 15 115.5391504 0.0431396997 . . . . . . . 28 ASP N . 51788 1 115 . 1 . 1 29 29 LYS H H 1 7.114194445 0.01294874042 . . . . . . . 29 LYS H . 51788 1 116 . 1 . 1 29 29 LYS C C 13 176.1444973 0 . . . . . . . 29 LYS C . 51788 1 117 . 1 . 1 29 29 LYS CA C 13 58.18688768 0 . . . . . . . 29 LYS CA . 51788 1 118 . 1 . 1 29 29 LYS CB C 13 32.11260579 0 . . . . . . . 29 LYS CB . 51788 1 119 . 1 . 1 29 29 LYS N N 15 119.4605629 0.09285130863 . . . . . . . 29 LYS N . 51788 1 120 . 1 . 1 30 30 TYR H H 1 7.228188706 0.01685994602 . . . . . . . 30 TYR H . 51788 1 121 . 1 . 1 30 30 TYR C C 13 173.4250611 0 . . . . . . . 30 TYR C . 51788 1 122 . 1 . 1 30 30 TYR CA C 13 56.355909 0 . . . . . . . 30 TYR CA . 51788 1 123 . 1 . 1 30 30 TYR CB C 13 38.27332008 0 . . . . . . . 30 TYR CB . 51788 1 124 . 1 . 1 30 30 TYR N N 15 116.1073455 0.0006894451921 . . . . . . . 30 TYR N . 51788 1 125 . 1 . 1 31 31 LYS H H 1 6.81462634 0.01304520982 . . . . . . . 31 LYS H . 51788 1 126 . 1 . 1 31 31 LYS C C 13 177.2672968 0 . . . . . . . 31 LYS C . 51788 1 127 . 1 . 1 31 31 LYS CA C 13 58.51824771 0 . . . . . . . 31 LYS CA . 51788 1 128 . 1 . 1 31 31 LYS CB C 13 31.82967938 0 . . . . . . . 31 LYS CB . 51788 1 129 . 1 . 1 31 31 LYS N N 15 120.3243425 0.03715048899 . . . . . . . 31 LYS N . 51788 1 130 . 1 . 1 32 32 GLY H H 1 8.921228614 0.01247527912 . . . . . . . 32 GLY H . 51788 1 131 . 1 . 1 32 32 GLY C C 13 172.6813811 0 . . . . . . . 32 GLY C . 51788 1 132 . 1 . 1 32 32 GLY CA C 13 45.75509938 0 . . . . . . . 32 GLY CA . 51788 1 133 . 1 . 1 32 32 GLY N N 15 112.7011523 0.0748539813 . . . . . . . 32 GLY N . 51788 1 134 . 1 . 1 33 33 LYS H H 1 8.268408075 0.007495325747 . . . . . . . 33 LYS H . 51788 1 135 . 1 . 1 33 33 LYS C C 13 175.5734885 0 . . . . . . . 33 LYS C . 51788 1 136 . 1 . 1 33 33 LYS CA C 13 55.1091395 0 . . . . . . . 33 LYS CA . 51788 1 137 . 1 . 1 33 33 LYS CB C 13 33.90010576 0 . . . . . . . 33 LYS CB . 51788 1 138 . 1 . 1 33 33 LYS N N 15 120.6400695 0.06233140074 . . . . . . . 33 LYS N . 51788 1 139 . 1 . 1 34 34 TYR H H 1 8.164410719 0.009313078164 . . . . . . . 34 TYR H . 51788 1 140 . 1 . 1 34 34 TYR C C 13 174.760558 0 . . . . . . . 34 TYR C . 51788 1 141 . 1 . 1 34 34 TYR CA C 13 59.80408742 0 . . . . . . . 34 TYR CA . 51788 1 142 . 1 . 1 34 34 TYR CB C 13 41.21439987 0 . . . . . . . 34 TYR CB . 51788 1 143 . 1 . 1 34 34 TYR N N 15 117.3412193 0.05378629051 . . . . . . . 34 TYR N . 51788 1 144 . 1 . 1 35 35 VAL H H 1 7.755642958 0.01242550394 . . . . . . . 35 VAL H . 51788 1 145 . 1 . 1 35 35 VAL C C 13 175.8369779 0 . . . . . . . 35 VAL C . 51788 1 146 . 1 . 1 35 35 VAL CA C 13 62.80179229 0 . . . . . . . 35 VAL CA . 51788 1 147 . 1 . 1 35 35 VAL CB C 13 32.20959096 0 . . . . . . . 35 VAL CB . 51788 1 148 . 1 . 1 35 35 VAL N N 15 123.3569793 0.02368426961 . . . . . . . 35 VAL N . 51788 1 149 . 1 . 1 57 57 GLU H H 1 9.043396473 0.001166018218 . . . . . . . 57 GLU H . 51788 1 150 . 1 . 1 57 57 GLU CA C 13 59.05395325 0 . . . . . . . 57 GLU CA . 51788 1 151 . 1 . 1 57 57 GLU CB C 13 29.47959877 0 . . . . . . . 57 GLU CB . 51788 1 152 . 1 . 1 57 57 GLU N N 15 119.3579782 0.005268681802 . . . . . . . 57 GLU N . 51788 1 153 . 1 . 1 58 58 ALA H H 1 7.330968989 0.01500117688 . . . . . . . 58 ALA H . 51788 1 154 . 1 . 1 58 58 ALA C C 13 176.9502918 0 . . . . . . . 58 ALA C . 51788 1 155 . 1 . 1 58 58 ALA CA C 13 52.15351074 0 . . . . . . . 58 ALA CA . 51788 1 156 . 1 . 1 58 58 ALA CB C 13 20.01824015 0 . . . . . . . 58 ALA CB . 51788 1 157 . 1 . 1 58 58 ALA N N 15 119.6699602 0.06900285197 . . . . . . . 58 ALA N . 51788 1 158 . 1 . 1 59 59 ALA H H 1 7.670885458 0.01428316159 . . . . . . . 59 ALA H . 51788 1 159 . 1 . 1 59 59 ALA C C 13 179.1159411 0 . . . . . . . 59 ALA C . 51788 1 160 . 1 . 1 59 59 ALA CA C 13 57.82828247 0 . . . . . . . 59 ALA CA . 51788 1 161 . 1 . 1 59 59 ALA CB C 13 18.7570841 0 . . . . . . . 59 ALA CB . 51788 1 162 . 1 . 1 59 59 ALA N N 15 124.396886 0.06709383555 . . . . . . . 59 ALA N . 51788 1 163 . 1 . 1 60 60 LYS H H 1 8.654417783 0.01066775118 . . . . . . . 60 LYS H . 51788 1 164 . 1 . 1 60 60 LYS C C 13 177.9052057 0 . . . . . . . 60 LYS C . 51788 1 165 . 1 . 1 60 60 LYS CA C 13 59.0790816 0 . . . . . . . 60 LYS CA . 51788 1 166 . 1 . 1 60 60 LYS CB C 13 31.56351563 0 . . . . . . . 60 LYS CB . 51788 1 167 . 1 . 1 60 60 LYS N N 15 116.4906839 0.1026785449 . . . . . . . 60 LYS N . 51788 1 168 . 1 . 1 61 61 LYS H H 1 7.620572336 0.01570351037 . . . . . . . 61 LYS H . 51788 1 169 . 1 . 1 61 61 LYS C C 13 179.3147157 0 . . . . . . . 61 LYS C . 51788 1 170 . 1 . 1 61 61 LYS CA C 13 59.33892022 0 . . . . . . . 61 LYS CA . 51788 1 171 . 1 . 1 61 61 LYS CB C 13 31.50136619 0 . . . . . . . 61 LYS CB . 51788 1 172 . 1 . 1 61 61 LYS N N 15 119.7109844 0.0891661513 . . . . . . . 61 LYS N . 51788 1 173 . 1 . 1 63 63 GLU H H 1 8.589335028 0.006094711959 . . . . . . . 63 GLU H . 51788 1 174 . 1 . 1 63 63 GLU CA C 13 60.2958272 0 . . . . . . . 63 GLU CA . 51788 1 175 . 1 . 1 63 63 GLU CB C 13 29.51881613 0 . . . . . . . 63 GLU CB . 51788 1 176 . 1 . 1 63 63 GLU N N 15 122.3186545 0.03734081661 . . . . . . . 63 GLU N . 51788 1 177 . 1 . 1 64 64 GLU H H 1 8.354095353 0.02177986811 . . . . . . . 64 GLU H . 51788 1 178 . 1 . 1 64 64 GLU C C 13 176.9519578 0 . . . . . . . 64 GLU C . 51788 1 179 . 1 . 1 64 64 GLU CA C 13 59.32420171 0 . . . . . . . 64 GLU CA . 51788 1 180 . 1 . 1 64 64 GLU CB C 13 29.44214259 0 . . . . . . . 64 GLU CB . 51788 1 181 . 1 . 1 64 64 GLU N N 15 120.3619054 0.03314877496 . . . . . . . 64 GLU N . 51788 1 182 . 1 . 1 65 65 GLN H H 1 7.294692023 0.010023762 . . . . . . . 65 GLN H . 51788 1 183 . 1 . 1 65 65 GLN C C 13 174.6472072 0 . . . . . . . 65 GLN C . 51788 1 184 . 1 . 1 65 65 GLN CA C 13 55.24580994 0 . . . . . . . 65 GLN CA . 51788 1 185 . 1 . 1 65 65 GLN CB C 13 29.14752308 0 . . . . . . . 65 GLN CB . 51788 1 186 . 1 . 1 65 65 GLN N N 15 116.2614989 0.0749060428 . . . . . . . 65 GLN N . 51788 1 187 . 1 . 1 66 66 GLY H H 1 7.912552165 0.00965028796 . . . . . . . 66 GLY H . 51788 1 188 . 1 . 1 66 66 GLY C C 13 173.0730006 0 . . . . . . . 66 GLY C . 51788 1 189 . 1 . 1 66 66 GLY CA C 13 46.95947132 0 . . . . . . . 66 GLY CA . 51788 1 190 . 1 . 1 66 66 GLY N N 15 106.0317818 0.060839696 . . . . . . . 66 GLY N . 51788 1 191 . 1 . 1 67 67 ALA H H 1 8.348675236 0.0147712197 . . . . . . . 67 ALA H . 51788 1 192 . 1 . 1 67 67 ALA C C 13 174.3541167 0 . . . . . . . 67 ALA C . 51788 1 193 . 1 . 1 67 67 ALA CA C 13 49.70852379 0 . . . . . . . 67 ALA CA . 51788 1 194 . 1 . 1 67 67 ALA CB C 13 23.32440663 0 . . . . . . . 67 ALA CB . 51788 1 195 . 1 . 1 67 67 ALA N N 15 120.9436023 0.08733238001 . . . . . . . 67 ALA N . 51788 1 196 . 1 . 1 68 68 GLN H H 1 8.773513745 0.006855930323 . . . . . . . 68 GLN H . 51788 1 197 . 1 . 1 68 68 GLN C C 13 172.8216245 0.007072519973 . . . . . . . 68 GLN C . 51788 1 198 . 1 . 1 68 68 GLN CA C 13 53.68317741 0.0172553175 . . . . . . . 68 GLN CA . 51788 1 199 . 1 . 1 68 68 GLN CB C 13 31.69312328 0 . . . . . . . 68 GLN CB . 51788 1 200 . 1 . 1 68 68 GLN N N 15 121.1473702 0.0521478749 . . . . . . . 68 GLN N . 51788 1 201 . 1 . 1 69 69 VAL H H 1 8.443761694 0.01507691025 . . . . . . . 69 VAL H . 51788 1 202 . 1 . 1 69 69 VAL C C 13 173.593541 0 . . . . . . . 69 VAL C . 51788 1 203 . 1 . 1 69 69 VAL CA C 13 61.18803779 0 . . . . . . . 69 VAL CA . 51788 1 204 . 1 . 1 69 69 VAL CB C 13 31.29498844 0 . . . . . . . 69 VAL CB . 51788 1 205 . 1 . 1 69 69 VAL N N 15 127.976954 0.06766709114 . . . . . . . 69 VAL N . 51788 1 206 . 1 . 1 72 72 ALA H H 1 7.495625748 0.01001397114 . . . . . . . 72 ALA H . 51788 1 207 . 1 . 1 72 72 ALA C C 13 174.3343794 0 . . . . . . . 72 ALA C . 51788 1 208 . 1 . 1 72 72 ALA CA C 13 52.80656669 0 . . . . . . . 72 ALA CA . 51788 1 209 . 1 . 1 72 72 ALA CB C 13 23.4835508 0 . . . . . . . 72 ALA CB . 51788 1 210 . 1 . 1 72 72 ALA N N 15 124.6597752 0.0590548016 . . . . . . . 72 ALA N . 51788 1 211 . 1 . 1 73 73 SER H H 1 8.083947006 0.01254313513 . . . . . . . 73 SER H . 51788 1 212 . 1 . 1 73 73 SER C C 13 171.8964228 0 . . . . . . . 73 SER C . 51788 1 213 . 1 . 1 73 73 SER CA C 13 56.90875093 0 . . . . . . . 73 SER CA . 51788 1 214 . 1 . 1 73 73 SER CB C 13 66.24347094 0 . . . . . . . 73 SER CB . 51788 1 215 . 1 . 1 73 73 SER N N 15 114.04692 0.0433623875 . . . . . . . 73 SER N . 51788 1 216 . 1 . 1 74 74 THR H H 1 7.92886189 0.01653876446 . . . . . . . 74 THR H . 51788 1 217 . 1 . 1 74 74 THR C C 13 171.8281447 0 . . . . . . . 74 THR C . 51788 1 218 . 1 . 1 74 74 THR CA C 13 62.50633953 0 . . . . . . . 74 THR CA . 51788 1 219 . 1 . 1 74 74 THR CB C 13 70.17794593 0 . . . . . . . 74 THR CB . 51788 1 220 . 1 . 1 74 74 THR N N 15 107.640612 0.1432781177 . . . . . . . 74 THR N . 51788 1 221 . 1 . 1 75 75 ASP H H 1 7.543951084 0.01432214101 . . . . . . . 75 ASP H . 51788 1 222 . 1 . 1 75 75 ASP C C 13 172.3309426 0 . . . . . . . 75 ASP C . 51788 1 223 . 1 . 1 75 75 ASP CA C 13 55.49699175 0 . . . . . . . 75 ASP CA . 51788 1 224 . 1 . 1 75 75 ASP CB C 13 44.95864827 0 . . . . . . . 75 ASP CB . 51788 1 225 . 1 . 1 75 75 ASP N N 15 118.656943 0.09805393628 . . . . . . . 75 ASP N . 51788 1 226 . 1 . 1 76 76 SER H H 1 8.265118755 0.01317454427 . . . . . . . 76 SER H . 51788 1 227 . 1 . 1 76 76 SER C C 13 174.4323643 0 . . . . . . . 76 SER C . 51788 1 228 . 1 . 1 76 76 SER CA C 13 58.46306232 0 . . . . . . . 76 SER CA . 51788 1 229 . 1 . 1 76 76 SER CB C 13 65.63289188 0 . . . . . . . 76 SER CB . 51788 1 230 . 1 . 1 76 76 SER N N 15 109.7634892 0.03827101605 . . . . . . . 76 SER N . 51788 1 231 . 1 . 1 77 77 GLU C C 13 175.8199745 0 . . . . . . . 77 GLU C . 51788 1 232 . 1 . 1 77 77 GLU CA C 13 59.14910942 0 . . . . . . . 77 GLU CA . 51788 1 233 . 1 . 1 77 77 GLU N N 15 120.8789675 0.03399511465 . . . . . . . 77 GLU N . 51788 1 234 . 1 . 1 80 80 LEU H H 1 7.584406791 0.01315097222 . . . . . . . 80 LEU H . 51788 1 235 . 1 . 1 80 80 LEU C C 13 178.1929243 0 . . . . . . . 80 LEU C . 51788 1 236 . 1 . 1 80 80 LEU CA C 13 55.51151425 0 . . . . . . . 80 LEU CA . 51788 1 237 . 1 . 1 80 80 LEU CB C 13 41.6651262 0 . . . . . . . 80 LEU CB . 51788 1 238 . 1 . 1 80 80 LEU N N 15 118.4280842 0.01064350279 . . . . . . . 80 LEU N . 51788 1 239 . 1 . 1 81 81 LEU H H 1 8.166474589 0.01117616887 . . . . . . . 81 LEU H . 51788 1 240 . 1 . 1 81 81 LEU C C 13 178.4114323 0 . . . . . . . 81 LEU C . 51788 1 241 . 1 . 1 81 81 LEU CA C 13 58.34593057 0.01861688352 . . . . . . . 81 LEU CA . 51788 1 242 . 1 . 1 81 81 LEU CB C 13 41.54508676 0 . . . . . . . 81 LEU CB . 51788 1 243 . 1 . 1 81 81 LEU N N 15 118.1380484 0.02679177613 . . . . . . . 81 LEU N . 51788 1 244 . 1 . 1 82 82 ALA H H 1 7.577028536 0.01220822248 . . . . . . . 82 ALA H . 51788 1 245 . 1 . 1 82 82 ALA C C 13 178.4277123 0 . . . . . . . 82 ALA C . 51788 1 246 . 1 . 1 82 82 ALA CA C 13 55.85334474 0 . . . . . . . 82 ALA CA . 51788 1 247 . 1 . 1 82 82 ALA CB C 13 16.9152914 0 . . . . . . . 82 ALA CB . 51788 1 248 . 1 . 1 82 82 ALA N N 15 121.1323865 0.03835473444 . . . . . . . 82 ALA N . 51788 1 249 . 1 . 1 86 86 ILE H H 1 7.365687517 0.02559686788 . . . . . . . 86 ILE H . 51788 1 250 . 1 . 1 86 86 ILE C C 13 172.4601329 0 . . . . . . . 86 ILE C . 51788 1 251 . 1 . 1 86 86 ILE CA C 13 58.75914301 0 . . . . . . . 86 ILE CA . 51788 1 252 . 1 . 1 86 86 ILE CB C 13 39.53496495 0 . . . . . . . 86 ILE CB . 51788 1 253 . 1 . 1 86 86 ILE N N 15 125.0097189 0.05768011074 . . . . . . . 86 ILE N . 51788 1 254 . 1 . 1 88 88 ARG H H 1 8.854797668 0.008746619788 . . . . . . . 88 ARG H . 51788 1 255 . 1 . 1 88 88 ARG C C 13 180.247848 0 . . . . . . . 88 ARG C . 51788 1 256 . 1 . 1 88 88 ARG CA C 13 59.24166193 0 . . . . . . . 88 ARG CA . 51788 1 257 . 1 . 1 88 88 ARG CB C 13 29.50170965 0 . . . . . . . 88 ARG CB . 51788 1 258 . 1 . 1 88 88 ARG N N 15 124.8837492 0.03834006717 . . . . . . . 88 ARG N . 51788 1 259 . 1 . 1 89 89 LYS H H 1 8.63660662 0.01365330285 . . . . . . . 89 LYS H . 51788 1 260 . 1 . 1 89 89 LYS C C 13 175.949189 0 . . . . . . . 89 LYS C . 51788 1 261 . 1 . 1 89 89 LYS CA C 13 58.79285849 0 . . . . . . . 89 LYS CA . 51788 1 262 . 1 . 1 89 89 LYS CB C 13 31.76619394 0 . . . . . . . 89 LYS CB . 51788 1 263 . 1 . 1 89 89 LYS N N 15 116.9142755 0.05969978911 . . . . . . . 89 LYS N . 51788 1 264 . 1 . 1 90 90 GLU H H 1 7.222454601 0.009930568259 . . . . . . . 90 GLU H . 51788 1 265 . 1 . 1 90 90 GLU C C 13 174.6343302 0 . . . . . . . 90 GLU C . 51788 1 266 . 1 . 1 90 90 GLU CA C 13 55.45474044 0 . . . . . . . 90 GLU CA . 51788 1 267 . 1 . 1 90 90 GLU CB C 13 29.64216848 0 . . . . . . . 90 GLU CB . 51788 1 268 . 1 . 1 90 90 GLU N N 15 116.3000935 0.0002474559744 . . . . . . . 90 GLU N . 51788 1 269 . 1 . 1 91 91 GLY H H 1 7.81362552 0.007671638132 . . . . . . . 91 GLY H . 51788 1 270 . 1 . 1 91 91 GLY C C 13 174.1825528 0 . . . . . . . 91 GLY C . 51788 1 271 . 1 . 1 91 91 GLY CA C 13 45.76476983 0 . . . . . . . 91 GLY CA . 51788 1 272 . 1 . 1 91 91 GLY N N 15 106.0151192 0.04154053362 . . . . . . . 91 GLY N . 51788 1 273 . 1 . 1 92 92 GLY H H 1 7.691965815 0.00737238092 . . . . . . . 92 GLY H . 51788 1 274 . 1 . 1 92 92 GLY C C 13 171.0135534 0 . . . . . . . 92 GLY C . 51788 1 275 . 1 . 1 92 92 GLY CA C 13 43.81438821 0.000025137 . . . . . . . 92 GLY CA . 51788 1 276 . 1 . 1 92 92 GLY N N 15 108.8730383 0.005863286181 . . . . . . . 92 GLY N . 51788 1 277 . 1 . 1 100 100 LEU H H 1 7.656508959 0.01157531266 . . . . . . . 100 LEU H . 51788 1 278 . 1 . 1 100 100 LEU C C 13 173.6735171 0 . . . . . . . 100 LEU C . 51788 1 279 . 1 . 1 100 100 LEU CA C 13 53.50270303 0 . . . . . . . 100 LEU CA . 51788 1 280 . 1 . 1 100 100 LEU CB C 13 44.22252394 0 . . . . . . . 100 LEU CB . 51788 1 281 . 1 . 1 100 100 LEU N N 15 122.2706978 0.1127342224 . . . . . . . 100 LEU N . 51788 1 282 . 1 . 1 101 101 LEU H H 1 9.465881581 0.01534488735 . . . . . . . 101 LEU H . 51788 1 283 . 1 . 1 101 101 LEU C C 13 173.5974279 0 . . . . . . . 101 LEU C . 51788 1 284 . 1 . 1 101 101 LEU CA C 13 56.77108608 0 . . . . . . . 101 LEU CA . 51788 1 285 . 1 . 1 101 101 LEU CB C 13 41.83888909 0 . . . . . . . 101 LEU CB . 51788 1 286 . 1 . 1 101 101 LEU N N 15 124.8873737 0.08206918668 . . . . . . . 101 LEU N . 51788 1 287 . 1 . 1 102 102 ALA H H 1 8.273329479 0.01239160537 . . . . . . . 102 ALA H . 51788 1 288 . 1 . 1 102 102 ALA C C 13 176.2443207 0 . . . . . . . 102 ALA C . 51788 1 289 . 1 . 1 102 102 ALA CA C 13 51.43308967 0 . . . . . . . 102 ALA CA . 51788 1 290 . 1 . 1 102 102 ALA CB C 13 20.00702267 0 . . . . . . . 102 ALA CB . 51788 1 291 . 1 . 1 102 102 ALA N N 15 123.1027152 0.06962524688 . . . . . . . 102 ALA N . 51788 1 292 . 1 . 1 103 103 ASP H H 1 9.527076021 0.01158983515 . . . . . . . 103 ASP H . 51788 1 293 . 1 . 1 103 103 ASP C C 13 176.5146967 0 . . . . . . . 103 ASP C . 51788 1 294 . 1 . 1 103 103 ASP CA C 13 52.85392369 0 . . . . . . . 103 ASP CA . 51788 1 295 . 1 . 1 103 103 ASP CB C 13 41.63805497 0 . . . . . . . 103 ASP CB . 51788 1 296 . 1 . 1 103 103 ASP N N 15 127.6664774 0.1277235172 . . . . . . . 103 ASP N . 51788 1 297 . 1 . 1 104 104 THR H H 1 7.647512819 0.007801092673 . . . . . . . 104 THR H . 51788 1 298 . 1 . 1 104 104 THR C C 13 175.4019243 0 . . . . . . . 104 THR C . 51788 1 299 . 1 . 1 104 104 THR CA C 13 65.27811989 0 . . . . . . . 104 THR CA . 51788 1 300 . 1 . 1 104 104 THR CB C 13 68.68352377 0 . . . . . . . 104 THR CB . 51788 1 301 . 1 . 1 104 104 THR N N 15 116.4001221 0.0490555855 . . . . . . . 104 THR N . 51788 1 302 . 1 . 1 105 105 ASN H H 1 8.097865503 0.01952106945 . . . . . . . 105 ASN H . 51788 1 303 . 1 . 1 105 105 ASN C C 13 175.4492195 0 . . . . . . . 105 ASN C . 51788 1 304 . 1 . 1 105 105 ASN CA C 13 52.28254399 0 . . . . . . . 105 ASN CA . 51788 1 305 . 1 . 1 105 105 ASN CB C 13 37.65499668 0 . . . . . . . 105 ASN CB . 51788 1 306 . 1 . 1 105 105 ASN N N 15 112.8253581 0.06452139826 . . . . . . . 105 ASN N . 51788 1 307 . 1 . 1 106 106 HIS H H 1 7.792753586 0.01450018887 . . . . . . . 106 HIS H . 51788 1 308 . 1 . 1 106 106 HIS C C 13 173.8021938 0 . . . . . . . 106 HIS C . 51788 1 309 . 1 . 1 106 106 HIS CA C 13 56.5333364 0 . . . . . . . 106 HIS CA . 51788 1 310 . 1 . 1 106 106 HIS CB C 13 28.22108131 0 . . . . . . . 106 HIS CB . 51788 1 311 . 1 . 1 106 106 HIS N N 15 112.2235908 0.03326818971 . . . . . . . 106 HIS N . 51788 1 312 . 1 . 1 107 107 SER H H 1 8.605681556 0.02055014181 . . . . . . . 107 SER H . 51788 1 313 . 1 . 1 107 107 SER C C 13 174.8657828 0 . . . . . . . 107 SER C . 51788 1 314 . 1 . 1 107 107 SER CA C 13 62.78729835 0 . . . . . . . 107 SER CA . 51788 1 315 . 1 . 1 107 107 SER N N 15 117.8194523 0.04099227904 . . . . . . . 107 SER N . 51788 1 316 . 1 . 1 108 108 LEU H H 1 9.678552868 0.01333639539 . . . . . . . 108 LEU H . 51788 1 317 . 1 . 1 108 108 LEU C C 13 178.3194227 0 . . . . . . . 108 LEU C . 51788 1 318 . 1 . 1 108 108 LEU CA C 13 58.52482706 0 . . . . . . . 108 LEU CA . 51788 1 319 . 1 . 1 108 108 LEU CB C 13 42.9955753 0 . . . . . . . 108 LEU CB . 51788 1 320 . 1 . 1 108 108 LEU N N 15 128.7920738 0.02991681882 . . . . . . . 108 LEU N . 51788 1 321 . 1 . 1 109 109 SER H H 1 9.930625663 0.01419989454 . . . . . . . 109 SER H . 51788 1 322 . 1 . 1 109 109 SER C C 13 176.0627011 0 . . . . . . . 109 SER C . 51788 1 323 . 1 . 1 109 109 SER CA C 13 62.18994309 0 . . . . . . . 109 SER CA . 51788 1 324 . 1 . 1 109 109 SER CB C 13 63.48685181 0 . . . . . . . 109 SER CB . 51788 1 325 . 1 . 1 109 109 SER N N 15 117.3345847 0.08839979306 . . . . . . . 109 SER N . 51788 1 326 . 1 . 1 110 110 ARG H H 1 8.341592227 0.01728451211 . . . . . . . 110 ARG H . 51788 1 327 . 1 . 1 110 110 ARG C C 13 179.4079014 0 . . . . . . . 110 ARG C . 51788 1 328 . 1 . 1 110 110 ARG CA C 13 60.28703297 0 . . . . . . . 110 ARG CA . 51788 1 329 . 1 . 1 110 110 ARG CB C 13 29.94464652 0 . . . . . . . 110 ARG CB . 51788 1 330 . 1 . 1 110 110 ARG N N 15 122.2423955 0.09028213445 . . . . . . . 110 ARG N . 51788 1 331 . 1 . 1 111 111 ASP H H 1 8.622827579 0.002335224082 . . . . . . . 111 ASP H . 51788 1 332 . 1 . 1 111 111 ASP C C 13 176.7656483 0 . . . . . . . 111 ASP C . 51788 1 333 . 1 . 1 111 111 ASP CA C 13 57.79320379 0 . . . . . . . 111 ASP CA . 51788 1 334 . 1 . 1 111 111 ASP CB C 13 39.93807766 0 . . . . . . . 111 ASP CB . 51788 1 335 . 1 . 1 111 111 ASP N N 15 122.3824194 0 . . . . . . . 111 ASP N . 51788 1 336 . 1 . 1 112 112 TYR H H 1 8.200104611 0.01125308006 . . . . . . . 112 TYR H . 51788 1 337 . 1 . 1 112 112 TYR C C 13 174.4146282 0 . . . . . . . 112 TYR C . 51788 1 338 . 1 . 1 112 112 TYR CA C 13 60.19424871 0 . . . . . . . 112 TYR CA . 51788 1 339 . 1 . 1 112 112 TYR CB C 13 36.42973163 0 . . . . . . . 112 TYR CB . 51788 1 340 . 1 . 1 112 112 TYR N N 15 115.3035669 0.09690470187 . . . . . . . 112 TYR N . 51788 1 341 . 1 . 1 113 113 GLY H H 1 7.593323319 0.006823504646 . . . . . . . 113 GLY H . 51788 1 342 . 1 . 1 113 113 GLY C C 13 174.1645791 0 . . . . . . . 113 GLY C . 51788 1 343 . 1 . 1 113 113 GLY CA C 13 46.98551837 0 . . . . . . . 113 GLY CA . 51788 1 344 . 1 . 1 113 113 GLY N N 15 106.8918669 0.1450066826 . . . . . . . 113 GLY N . 51788 1 345 . 1 . 1 114 114 VAL H H 1 7.67580296 0.009706660596 . . . . . . . 114 VAL H . 51788 1 346 . 1 . 1 114 114 VAL C C 13 174.1801352 0 . . . . . . . 114 VAL C . 51788 1 347 . 1 . 1 114 114 VAL CA C 13 59.82148479 0.1063482656 . . . . . . . 114 VAL CA . 51788 1 348 . 1 . 1 114 114 VAL CB C 13 32.19152483 0 . . . . . . . 114 VAL CB . 51788 1 349 . 1 . 1 115 115 LEU H H 1 6.813278939 0.01246256308 . . . . . . . 115 LEU H . 51788 1 350 . 1 . 1 115 115 LEU C C 13 175.08402 0 . . . . . . . 115 LEU C . 51788 1 351 . 1 . 1 115 115 LEU CA C 13 55.89881399 0 . . . . . . . 115 LEU CA . 51788 1 352 . 1 . 1 115 115 LEU CB C 13 41.41453274 0 . . . . . . . 115 LEU CB . 51788 1 353 . 1 . 1 115 115 LEU N N 15 122.7167066 0.06385966604 . . . . . . . 115 LEU N . 51788 1 354 . 1 . 1 116 116 ILE H H 1 8.845358143 0.01114434265 . . . . . . . 116 ILE H . 51788 1 355 . 1 . 1 116 116 ILE C C 13 176.4906685 0 . . . . . . . 116 ILE C . 51788 1 356 . 1 . 1 116 116 ILE CA C 13 60.51609842 0 . . . . . . . 116 ILE CA . 51788 1 357 . 1 . 1 116 116 ILE CB C 13 36.60941391 0 . . . . . . . 116 ILE CB . 51788 1 358 . 1 . 1 116 116 ILE N N 15 128.8685233 0.05125193936 . . . . . . . 116 ILE N . 51788 1 359 . 1 . 1 117 117 GLU H H 1 9.069329891 0.01251976427 . . . . . . . 117 GLU H . 51788 1 360 . 1 . 1 117 117 GLU C C 13 177.7397733 0 . . . . . . . 117 GLU C . 51788 1 361 . 1 . 1 117 117 GLU CA C 13 61.01308014 0 . . . . . . . 117 GLU CA . 51788 1 362 . 1 . 1 117 117 GLU CB C 13 29.17090879 0 . . . . . . . 117 GLU CB . 51788 1 363 . 1 . 1 117 117 GLU N N 15 131.3128545 0.03547258159 . . . . . . . 117 GLU N . 51788 1 364 . 1 . 1 118 118 GLU H H 1 9.52137135 0.01672226207 . . . . . . . 118 GLU H . 51788 1 365 . 1 . 1 118 118 GLU C C 13 176.2044508 0 . . . . . . . 118 GLU C . 51788 1 366 . 1 . 1 118 118 GLU CA C 13 59.40234206 0 . . . . . . . 118 GLU CA . 51788 1 367 . 1 . 1 118 118 GLU CB C 13 29.15312347 0 . . . . . . . 118 GLU CB . 51788 1 368 . 1 . 1 118 118 GLU N N 15 115.1276466 0.03369438589 . . . . . . . 118 GLU N . 51788 1 369 . 1 . 1 119 119 GLU H H 1 7.147401921 0.01564265845 . . . . . . . 119 GLU H . 51788 1 370 . 1 . 1 119 119 GLU C C 13 176.0275194 0 . . . . . . . 119 GLU C . 51788 1 371 . 1 . 1 119 119 GLU CA C 13 56.48871629 0 . . . . . . . 119 GLU CA . 51788 1 372 . 1 . 1 119 119 GLU CB C 13 32.83403274 0 . . . . . . . 119 GLU CB . 51788 1 373 . 1 . 1 119 119 GLU N N 15 113.8587998 0.05515407192 . . . . . . . 119 GLU N . 51788 1 374 . 1 . 1 120 120 GLY H H 1 8.267470641 0.01348318355 . . . . . . . 120 GLY H . 51788 1 375 . 1 . 1 120 120 GLY C C 13 170.9048851 0 . . . . . . . 120 GLY C . 51788 1 376 . 1 . 1 120 120 GLY CA C 13 46.64581646 0 . . . . . . . 120 GLY CA . 51788 1 377 . 1 . 1 120 120 GLY N N 15 106.7111652 0.07796465641 . . . . . . . 120 GLY N . 51788 1 378 . 1 . 1 121 121 VAL H H 1 6.411374813 0.02176751763 . . . . . . . 121 VAL H . 51788 1 379 . 1 . 1 121 121 VAL C C 13 171.7590519 0 . . . . . . . 121 VAL C . 51788 1 380 . 1 . 1 121 121 VAL CA C 13 59.38172186 0 . . . . . . . 121 VAL CA . 51788 1 381 . 1 . 1 121 121 VAL CB C 13 35.52242589 0 . . . . . . . 121 VAL CB . 51788 1 382 . 1 . 1 121 121 VAL N N 15 110.2888931 0.09022490862 . . . . . . . 121 VAL N . 51788 1 383 . 1 . 1 122 122 ALA H H 1 8.612415343 0.02589238572 . . . . . . . 122 ALA H . 51788 1 384 . 1 . 1 122 122 ALA C C 13 178.6195949 0 . . . . . . . 122 ALA C . 51788 1 385 . 1 . 1 122 122 ALA CA C 13 51.29181364 0 . . . . . . . 122 ALA CA . 51788 1 386 . 1 . 1 122 122 ALA CB C 13 19.81248302 0 . . . . . . . 122 ALA CB . 51788 1 387 . 1 . 1 122 122 ALA N N 15 125.5536394 0.1243980867 . . . . . . . 122 ALA N . 51788 1 388 . 1 . 1 132 132 LYS H H 1 7.784303288 0.01174235287 . . . . . . . 132 LYS H . 51788 1 389 . 1 . 1 132 132 LYS C C 13 176.0262354 0 . . . . . . . 132 LYS C . 51788 1 390 . 1 . 1 132 132 LYS CA C 13 56.07951291 0 . . . . . . . 132 LYS CA . 51788 1 391 . 1 . 1 132 132 LYS CB C 13 31.84457734 0 . . . . . . . 132 LYS CB . 51788 1 392 . 1 . 1 132 132 LYS N N 15 115.0827695 0.07538918806 . . . . . . . 132 LYS N . 51788 1 393 . 1 . 1 133 133 GLY H H 1 8.595503944 0.009041522837 . . . . . . . 133 GLY H . 51788 1 394 . 1 . 1 133 133 GLY C C 13 171.9795728 0 . . . . . . . 133 GLY C . 51788 1 395 . 1 . 1 133 133 GLY CA C 13 45.61763362 0.0259626609 . . . . . . . 133 GLY CA . 51788 1 396 . 1 . 1 133 133 GLY N N 15 109.0286817 0.05482941316 . . . . . . . 133 GLY N . 51788 1 397 . 1 . 1 134 134 VAL H H 1 8.189224638 0.007039981191 . . . . . . . 134 VAL H . 51788 1 398 . 1 . 1 134 134 VAL C C 13 175.8085697 0 . . . . . . . 134 VAL C . 51788 1 399 . 1 . 1 134 134 VAL CA C 13 62.82455701 0 . . . . . . . 134 VAL CA . 51788 1 400 . 1 . 1 134 134 VAL CB C 13 32.34072102 0 . . . . . . . 134 VAL CB . 51788 1 401 . 1 . 1 134 134 VAL N N 15 123.3250081 0.1040065107 . . . . . . . 134 VAL N . 51788 1 402 . 1 . 1 135 135 ILE H H 1 8.124726283 0.01591142525 . . . . . . . 135 ILE H . 51788 1 403 . 1 . 1 135 135 ILE C C 13 174.9118732 0 . . . . . . . 135 ILE C . 51788 1 404 . 1 . 1 135 135 ILE CA C 13 63.09113909 0 . . . . . . . 135 ILE CA . 51788 1 405 . 1 . 1 135 135 ILE CB C 13 35.93125192 0 . . . . . . . 135 ILE CB . 51788 1 406 . 1 . 1 135 135 ILE N N 15 125.1178513 0.07810284748 . . . . . . . 135 ILE N . 51788 1 407 . 1 . 1 163 163 ASP H H 1 8.535331105 0.0148470548 . . . . . . . 163 ASP H . 51788 1 408 . 1 . 1 163 163 ASP C C 13 177.8701555 0 . . . . . . . 163 ASP C . 51788 1 409 . 1 . 1 163 163 ASP CA C 13 57.52070425 0 . . . . . . . 163 ASP CA . 51788 1 410 . 1 . 1 163 163 ASP CB C 13 40.17995879 0 . . . . . . . 163 ASP CB . 51788 1 411 . 1 . 1 163 163 ASP N N 15 124.0038642 0.05978092646 . . . . . . . 163 ASP N . 51788 1 412 . 1 . 1 167 167 THR H H 1 7.076152743 0.009686013737 . . . . . . . 167 THR H . 51788 1 413 . 1 . 1 167 167 THR C C 13 173.1299575 0 . . . . . . . 167 THR C . 51788 1 414 . 1 . 1 167 167 THR CA C 13 61.48463301 0 . . . . . . . 167 THR CA . 51788 1 415 . 1 . 1 167 167 THR CB C 13 72.18685722 0 . . . . . . . 167 THR CB . 51788 1 416 . 1 . 1 167 167 THR N N 15 108.5363666 0.08250064323 . . . . . . . 167 THR N . 51788 1 417 . 1 . 1 171 171 CYS H H 1 7.417105388 0.012225052 . . . . . . . 171 CYS H . 51788 1 418 . 1 . 1 171 171 CYS CA C 13 62.36937179 0 . . . . . . . 171 CYS CA . 51788 1 419 . 1 . 1 171 171 CYS CB C 13 41.99267006 0 . . . . . . . 171 CYS CB . 51788 1 420 . 1 . 1 171 171 CYS N N 15 120.348285 0.00104967705 . . . . . . . 171 CYS N . 51788 1 stop_ save_