data_52364 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52364 _Entry.Title ; The methyl assignment of E coli Hsp90 N domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-26 _Entry.Accession_date 2024-03-26 _Entry.Last_release_date 2024-03-27 _Entry.Original_release_date 2024-03-27 _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 solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Xiaozhan Qu . . . . 52364 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52364 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 101 52364 '1H chemical shifts' 306 52364 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-07-22 . original BMRB . 52364 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52366 'The methyl assignment of E coli Hsp90 C domain' 52364 BMRB 52367 'The backbone assignment of disordered protein D131D' 52364 BMRB 52368 'The backbone assignment of FtsZ C-terminal disordered tail' 52364 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52364 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38890550 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis for the dynamic chaperoning of disordered clients by Hsp90 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full 'Nature structural & molecular biology' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1545-9985 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2024 _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 Xiaozhan Qu X. . . . 52364 1 2 Shuo Zhao S. . . . 52364 1 3 Chanjuan Wan C. . . . 52364 1 4 Lei Zhu L. . . . 52364 1 5 Tuo Ji T. . . . 52364 1 6 Paolo Rossi P. . . . 52364 1 7 Junfeng Wang J. . . . 52364 1 8 Charalampos Kalodimos C. G. . . 52364 1 9 Chao Wang C. . . . 52364 1 10 Weiya Xu W. . . . 52364 1 11 Chengdong Huang C. . . . 52364 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52364 _Assembly.ID 1 _Assembly.Name 'The NTD of E coli Hsp90' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'The NTD of E coli Hsp90' 1 $entity_1 . . yes native no no . . . 52364 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52364 _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 ; MKGQETRGFQSEVKQLLHLM IHSLYSNKEIFLRELISNAS DAADKLRFRALSNPDLYEGD GELRVRVSFDKDKRTLTISD NGVGMTRDEVIDHLGTIAKS GTKSFLESLGSDQAKDSQLI GQFGVGFYSAFIVADKVTVR TRAAGEKPENGVFWESAGEG EYTVADITKEDRGTEITLHL REGEDEFLDDWRVRSIISKY SDHIALPVEIEKREE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 215 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _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 . 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 . 52364 1 2 . LYS . 52364 1 3 . GLY . 52364 1 4 . GLN . 52364 1 5 . GLU . 52364 1 6 . THR . 52364 1 7 . ARG . 52364 1 8 . GLY . 52364 1 9 . PHE . 52364 1 10 . GLN . 52364 1 11 . SER . 52364 1 12 . GLU . 52364 1 13 . VAL . 52364 1 14 . LYS . 52364 1 15 . GLN . 52364 1 16 . LEU . 52364 1 17 . LEU . 52364 1 18 . HIS . 52364 1 19 . LEU . 52364 1 20 . MET . 52364 1 21 . ILE . 52364 1 22 . HIS . 52364 1 23 . SER . 52364 1 24 . LEU . 52364 1 25 . TYR . 52364 1 26 . SER . 52364 1 27 . ASN . 52364 1 28 . LYS . 52364 1 29 . GLU . 52364 1 30 . ILE . 52364 1 31 . PHE . 52364 1 32 . LEU . 52364 1 33 . ARG . 52364 1 34 . GLU . 52364 1 35 . LEU . 52364 1 36 . ILE . 52364 1 37 . SER . 52364 1 38 . ASN . 52364 1 39 . ALA . 52364 1 40 . SER . 52364 1 41 . ASP . 52364 1 42 . ALA . 52364 1 43 . ALA . 52364 1 44 . ASP . 52364 1 45 . LYS . 52364 1 46 . LEU . 52364 1 47 . ARG . 52364 1 48 . PHE . 52364 1 49 . ARG . 52364 1 50 . ALA . 52364 1 51 . LEU . 52364 1 52 . SER . 52364 1 53 . ASN . 52364 1 54 . PRO . 52364 1 55 . ASP . 52364 1 56 . LEU . 52364 1 57 . TYR . 52364 1 58 . GLU . 52364 1 59 . GLY . 52364 1 60 . ASP . 52364 1 61 . GLY . 52364 1 62 . GLU . 52364 1 63 . LEU . 52364 1 64 . ARG . 52364 1 65 . VAL . 52364 1 66 . ARG . 52364 1 67 . VAL . 52364 1 68 . SER . 52364 1 69 . PHE . 52364 1 70 . ASP . 52364 1 71 . LYS . 52364 1 72 . ASP . 52364 1 73 . LYS . 52364 1 74 . ARG . 52364 1 75 . THR . 52364 1 76 . LEU . 52364 1 77 . THR . 52364 1 78 . ILE . 52364 1 79 . SER . 52364 1 80 . ASP . 52364 1 81 . ASN . 52364 1 82 . GLY . 52364 1 83 . VAL . 52364 1 84 . GLY . 52364 1 85 . MET . 52364 1 86 . THR . 52364 1 87 . ARG . 52364 1 88 . ASP . 52364 1 89 . GLU . 52364 1 90 . VAL . 52364 1 91 . ILE . 52364 1 92 . ASP . 52364 1 93 . HIS . 52364 1 94 . LEU . 52364 1 95 . GLY . 52364 1 96 . THR . 52364 1 97 . ILE . 52364 1 98 . ALA . 52364 1 99 . LYS . 52364 1 100 . SER . 52364 1 101 . GLY . 52364 1 102 . THR . 52364 1 103 . LYS . 52364 1 104 . SER . 52364 1 105 . PHE . 52364 1 106 . LEU . 52364 1 107 . GLU . 52364 1 108 . SER . 52364 1 109 . LEU . 52364 1 110 . GLY . 52364 1 111 . SER . 52364 1 112 . ASP . 52364 1 113 . GLN . 52364 1 114 . ALA . 52364 1 115 . LYS . 52364 1 116 . ASP . 52364 1 117 . SER . 52364 1 118 . GLN . 52364 1 119 . LEU . 52364 1 120 . ILE . 52364 1 121 . GLY . 52364 1 122 . GLN . 52364 1 123 . PHE . 52364 1 124 . GLY . 52364 1 125 . VAL . 52364 1 126 . GLY . 52364 1 127 . PHE . 52364 1 128 . TYR . 52364 1 129 . SER . 52364 1 130 . ALA . 52364 1 131 . PHE . 52364 1 132 . ILE . 52364 1 133 . VAL . 52364 1 134 . ALA . 52364 1 135 . ASP . 52364 1 136 . LYS . 52364 1 137 . VAL . 52364 1 138 . THR . 52364 1 139 . VAL . 52364 1 140 . ARG . 52364 1 141 . THR . 52364 1 142 . ARG . 52364 1 143 . ALA . 52364 1 144 . ALA . 52364 1 145 . GLY . 52364 1 146 . GLU . 52364 1 147 . LYS . 52364 1 148 . PRO . 52364 1 149 . GLU . 52364 1 150 . ASN . 52364 1 151 . GLY . 52364 1 152 . VAL . 52364 1 153 . PHE . 52364 1 154 . TRP . 52364 1 155 . GLU . 52364 1 156 . SER . 52364 1 157 . ALA . 52364 1 158 . GLY . 52364 1 159 . GLU . 52364 1 160 . GLY . 52364 1 161 . GLU . 52364 1 162 . TYR . 52364 1 163 . THR . 52364 1 164 . VAL . 52364 1 165 . ALA . 52364 1 166 . ASP . 52364 1 167 . ILE . 52364 1 168 . THR . 52364 1 169 . LYS . 52364 1 170 . GLU . 52364 1 171 . ASP . 52364 1 172 . ARG . 52364 1 173 . GLY . 52364 1 174 . THR . 52364 1 175 . GLU . 52364 1 176 . ILE . 52364 1 177 . THR . 52364 1 178 . LEU . 52364 1 179 . HIS . 52364 1 180 . LEU . 52364 1 181 . ARG . 52364 1 182 . GLU . 52364 1 183 . GLY . 52364 1 184 . GLU . 52364 1 185 . ASP . 52364 1 186 . GLU . 52364 1 187 . PHE . 52364 1 188 . LEU . 52364 1 189 . ASP . 52364 1 190 . ASP . 52364 1 191 . TRP . 52364 1 192 . ARG . 52364 1 193 . VAL . 52364 1 194 . ARG . 52364 1 195 . SER . 52364 1 196 . ILE . 52364 1 197 . ILE . 52364 1 198 . SER . 52364 1 199 . LYS . 52364 1 200 . TYR . 52364 1 201 . SER . 52364 1 202 . ASP . 52364 1 203 . HIS . 52364 1 204 . ILE . 52364 1 205 . ALA . 52364 1 206 . LEU . 52364 1 207 . PRO . 52364 1 208 . VAL . 52364 1 209 . GLU . 52364 1 210 . ILE . 52364 1 211 . GLU . 52364 1 212 . LYS . 52364 1 213 . ARG . 52364 1 214 . GLU . 52364 1 215 . GLU . 52364 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 52364 1 . LYS 2 2 52364 1 . GLY 3 3 52364 1 . GLN 4 4 52364 1 . GLU 5 5 52364 1 . THR 6 6 52364 1 . ARG 7 7 52364 1 . GLY 8 8 52364 1 . PHE 9 9 52364 1 . GLN 10 10 52364 1 . SER 11 11 52364 1 . GLU 12 12 52364 1 . VAL 13 13 52364 1 . LYS 14 14 52364 1 . GLN 15 15 52364 1 . LEU 16 16 52364 1 . LEU 17 17 52364 1 . HIS 18 18 52364 1 . LEU 19 19 52364 1 . MET 20 20 52364 1 . ILE 21 21 52364 1 . HIS 22 22 52364 1 . SER 23 23 52364 1 . LEU 24 24 52364 1 . TYR 25 25 52364 1 . SER 26 26 52364 1 . ASN 27 27 52364 1 . LYS 28 28 52364 1 . GLU 29 29 52364 1 . ILE 30 30 52364 1 . PHE 31 31 52364 1 . LEU 32 32 52364 1 . ARG 33 33 52364 1 . GLU 34 34 52364 1 . LEU 35 35 52364 1 . ILE 36 36 52364 1 . SER 37 37 52364 1 . ASN 38 38 52364 1 . ALA 39 39 52364 1 . SER 40 40 52364 1 . ASP 41 41 52364 1 . ALA 42 42 52364 1 . ALA 43 43 52364 1 . ASP 44 44 52364 1 . LYS 45 45 52364 1 . LEU 46 46 52364 1 . ARG 47 47 52364 1 . PHE 48 48 52364 1 . ARG 49 49 52364 1 . ALA 50 50 52364 1 . LEU 51 51 52364 1 . SER 52 52 52364 1 . ASN 53 53 52364 1 . PRO 54 54 52364 1 . ASP 55 55 52364 1 . LEU 56 56 52364 1 . TYR 57 57 52364 1 . GLU 58 58 52364 1 . GLY 59 59 52364 1 . ASP 60 60 52364 1 . GLY 61 61 52364 1 . GLU 62 62 52364 1 . LEU 63 63 52364 1 . ARG 64 64 52364 1 . VAL 65 65 52364 1 . ARG 66 66 52364 1 . VAL 67 67 52364 1 . SER 68 68 52364 1 . PHE 69 69 52364 1 . ASP 70 70 52364 1 . LYS 71 71 52364 1 . ASP 72 72 52364 1 . LYS 73 73 52364 1 . ARG 74 74 52364 1 . THR 75 75 52364 1 . LEU 76 76 52364 1 . THR 77 77 52364 1 . ILE 78 78 52364 1 . SER 79 79 52364 1 . ASP 80 80 52364 1 . ASN 81 81 52364 1 . GLY 82 82 52364 1 . VAL 83 83 52364 1 . GLY 84 84 52364 1 . MET 85 85 52364 1 . THR 86 86 52364 1 . ARG 87 87 52364 1 . ASP 88 88 52364 1 . GLU 89 89 52364 1 . VAL 90 90 52364 1 . ILE 91 91 52364 1 . ASP 92 92 52364 1 . HIS 93 93 52364 1 . LEU 94 94 52364 1 . GLY 95 95 52364 1 . THR 96 96 52364 1 . ILE 97 97 52364 1 . ALA 98 98 52364 1 . LYS 99 99 52364 1 . SER 100 100 52364 1 . GLY 101 101 52364 1 . THR 102 102 52364 1 . LYS 103 103 52364 1 . SER 104 104 52364 1 . PHE 105 105 52364 1 . LEU 106 106 52364 1 . GLU 107 107 52364 1 . SER 108 108 52364 1 . LEU 109 109 52364 1 . GLY 110 110 52364 1 . SER 111 111 52364 1 . ASP 112 112 52364 1 . GLN 113 113 52364 1 . ALA 114 114 52364 1 . LYS 115 115 52364 1 . ASP 116 116 52364 1 . SER 117 117 52364 1 . GLN 118 118 52364 1 . LEU 119 119 52364 1 . ILE 120 120 52364 1 . GLY 121 121 52364 1 . GLN 122 122 52364 1 . PHE 123 123 52364 1 . GLY 124 124 52364 1 . VAL 125 125 52364 1 . GLY 126 126 52364 1 . PHE 127 127 52364 1 . TYR 128 128 52364 1 . SER 129 129 52364 1 . ALA 130 130 52364 1 . PHE 131 131 52364 1 . ILE 132 132 52364 1 . VAL 133 133 52364 1 . ALA 134 134 52364 1 . ASP 135 135 52364 1 . LYS 136 136 52364 1 . VAL 137 137 52364 1 . THR 138 138 52364 1 . VAL 139 139 52364 1 . ARG 140 140 52364 1 . THR 141 141 52364 1 . ARG 142 142 52364 1 . ALA 143 143 52364 1 . ALA 144 144 52364 1 . GLY 145 145 52364 1 . GLU 146 146 52364 1 . LYS 147 147 52364 1 . PRO 148 148 52364 1 . GLU 149 149 52364 1 . ASN 150 150 52364 1 . GLY 151 151 52364 1 . VAL 152 152 52364 1 . PHE 153 153 52364 1 . TRP 154 154 52364 1 . GLU 155 155 52364 1 . SER 156 156 52364 1 . ALA 157 157 52364 1 . GLY 158 158 52364 1 . GLU 159 159 52364 1 . GLY 160 160 52364 1 . GLU 161 161 52364 1 . TYR 162 162 52364 1 . THR 163 163 52364 1 . VAL 164 164 52364 1 . ALA 165 165 52364 1 . ASP 166 166 52364 1 . ILE 167 167 52364 1 . THR 168 168 52364 1 . LYS 169 169 52364 1 . GLU 170 170 52364 1 . ASP 171 171 52364 1 . ARG 172 172 52364 1 . GLY 173 173 52364 1 . THR 174 174 52364 1 . GLU 175 175 52364 1 . ILE 176 176 52364 1 . THR 177 177 52364 1 . LEU 178 178 52364 1 . HIS 179 179 52364 1 . LEU 180 180 52364 1 . ARG 181 181 52364 1 . GLU 182 182 52364 1 . GLY 183 183 52364 1 . GLU 184 184 52364 1 . ASP 185 185 52364 1 . GLU 186 186 52364 1 . PHE 187 187 52364 1 . LEU 188 188 52364 1 . ASP 189 189 52364 1 . ASP 190 190 52364 1 . TRP 191 191 52364 1 . ARG 192 192 52364 1 . VAL 193 193 52364 1 . ARG 194 194 52364 1 . SER 195 195 52364 1 . ILE 196 196 52364 1 . ILE 197 197 52364 1 . SER 198 198 52364 1 . LYS 199 199 52364 1 . TYR 200 200 52364 1 . SER 201 201 52364 1 . ASP 202 202 52364 1 . HIS 203 203 52364 1 . ILE 204 204 52364 1 . ALA 205 205 52364 1 . LEU 206 206 52364 1 . PRO 207 207 52364 1 . VAL 208 208 52364 1 . GLU 209 209 52364 1 . ILE 210 210 52364 1 . GLU 211 211 52364 1 . LYS 212 212 52364 1 . ARG 213 213 52364 1 . GLU 214 214 52364 1 . GLU 215 215 52364 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 52364 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52364 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 52364 _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 . . pET-16a . . . 52364 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52364 _Sample.ID 1 _Sample.Name 'The 15N, IMATLV-labeled NTD of E coli Hsp90.' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'The NTD of E coli Hsp90' '[U-2H, 15N; Ala- 13CH3; Met- 13CH3; Ile-d1- 13CH3; Leu, Val- 13CH3/ 13CH3; Thr- 13CH3]' . . 1 $entity_1 . . 600 . . uM . . . . 52364 1 2 Phosphate 'natural abundance' . . . . . . 50 . . mM . . . . 52364 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52364 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 52364 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'The NTD of E coli Hsp90' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 52364 1 pressure 1 . atm 52364 1 temperature 303 . K 52364 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52364 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52364 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52364 _Software.ID 2 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52364 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 52364 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600 AVANCE III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'AVANCE III' _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 52364 _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 1H-13C HMQC' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52364 1 2 '3D 1H-13C NOESY' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52364 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-13C HMQC' ser . 'NMR experiment directory' . . 52364 1 2 '3D 1H-13C NOESY' sernoe . 'NMR experiment directory' . . 52364 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 52364 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'The methyl assignment of E coli Hsp90 N domian' _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 'methyl carbon' . . . . ppm 0 external direct 1 . . . . . 52364 1 H 1 water 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52364 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 52364 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'The methyl assignment of E coli Hsp90 N domain' _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 1H-13C HMQC' . . . 52364 1 2 '3D 1H-13C NOESY' . . . 52364 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 . . 52364 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 1 1 MET HE1 H 1 1.4455 0.0000 . 1 . . . . . 1 MET HE1 . 52364 1 2 . 1 . 1 1 1 MET HE2 H 1 1.4455 0.0000 . 1 . . . . . 1 MET HE1 . 52364 1 3 . 1 . 1 1 1 MET HE3 H 1 1.4455 0.0000 . 1 . . . . . 1 MET HE1 . 52364 1 4 . 1 . 1 1 1 MET CE C 13 16.7050 0.0000 . 1 . . . . . 1 MET CE . 52364 1 5 . 1 . 1 6 6 THR HG21 H 1 1.1703 0.0000 . 1 . . . . . 6 THR HG21 . 52364 1 6 . 1 . 1 6 6 THR HG22 H 1 1.1703 0.0000 . 1 . . . . . 6 THR HG21 . 52364 1 7 . 1 . 1 6 6 THR HG23 H 1 1.1703 0.0000 . 1 . . . . . 6 THR HG21 . 52364 1 8 . 1 . 1 6 6 THR CG2 C 13 21.4438 0.0000 . 1 . . . . . 6 THR CG2 . 52364 1 9 . 1 . 1 13 13 VAL HG11 H 1 0.8861 0.0000 . 2 . . . . . 13 VAL HG11 . 52364 1 10 . 1 . 1 13 13 VAL HG12 H 1 0.8861 0.0000 . 2 . . . . . 13 VAL HG11 . 52364 1 11 . 1 . 1 13 13 VAL HG13 H 1 0.8861 0.0000 . 2 . . . . . 13 VAL HG11 . 52364 1 12 . 1 . 1 13 13 VAL HG21 H 1 0.2474 0.0000 . 2 . . . . . 13 VAL HG21 . 52364 1 13 . 1 . 1 13 13 VAL HG22 H 1 0.2474 0.0000 . 2 . . . . . 13 VAL HG21 . 52364 1 14 . 1 . 1 13 13 VAL HG23 H 1 0.2474 0.0000 . 2 . . . . . 13 VAL HG21 . 52364 1 15 . 1 . 1 13 13 VAL CG1 C 13 23.0038 0.0000 . 1 . . . . . 13 VAL CG1 . 52364 1 16 . 1 . 1 13 13 VAL CG2 C 13 21.0600 0.0000 . 1 . . . . . 13 VAL CG2 . 52364 1 17 . 1 . 1 16 16 LEU HD11 H 1 0.5236 0.0000 . 2 . . . . . 16 LEU HD11 . 52364 1 18 . 1 . 1 16 16 LEU HD12 H 1 0.5236 0.0000 . 2 . . . . . 16 LEU HD11 . 52364 1 19 . 1 . 1 16 16 LEU HD13 H 1 0.5236 0.0000 . 2 . . . . . 16 LEU HD11 . 52364 1 20 . 1 . 1 16 16 LEU HD21 H 1 0.2170 0.0000 . 2 . . . . . 16 LEU HD21 . 52364 1 21 . 1 . 1 16 16 LEU HD22 H 1 0.2170 0.0000 . 2 . . . . . 16 LEU HD21 . 52364 1 22 . 1 . 1 16 16 LEU HD23 H 1 0.2170 0.0000 . 2 . . . . . 16 LEU HD21 . 52364 1 23 . 1 . 1 16 16 LEU CD1 C 13 23.7741 0.0000 . 1 . . . . . 16 LEU CD1 . 52364 1 24 . 1 . 1 16 16 LEU CD2 C 13 24.8554 0.0000 . 1 . . . . . 16 LEU CD2 . 52364 1 25 . 1 . 1 17 17 LEU HD11 H 1 0.8886 0.0000 . 2 . . . . . 17 LEU HD11 . 52364 1 26 . 1 . 1 17 17 LEU HD12 H 1 0.8886 0.0000 . 2 . . . . . 17 LEU HD11 . 52364 1 27 . 1 . 1 17 17 LEU HD13 H 1 0.8886 0.0000 . 2 . . . . . 17 LEU HD11 . 52364 1 28 . 1 . 1 17 17 LEU HD21 H 1 0.5945 0.0000 . 2 . . . . . 17 LEU HD21 . 52364 1 29 . 1 . 1 17 17 LEU HD22 H 1 0.5945 0.0000 . 2 . . . . . 17 LEU HD21 . 52364 1 30 . 1 . 1 17 17 LEU HD23 H 1 0.5945 0.0000 . 2 . . . . . 17 LEU HD21 . 52364 1 31 . 1 . 1 17 17 LEU CD1 C 13 24.3791 0.0000 . 1 . . . . . 17 LEU CD1 . 52364 1 32 . 1 . 1 17 17 LEU CD2 C 13 23.2539 0.0000 . 1 . . . . . 17 LEU CD2 . 52364 1 33 . 1 . 1 19 19 LEU HD11 H 1 0.7370 0.0000 . 2 . . . . . 19 LEU HD11 . 52364 1 34 . 1 . 1 19 19 LEU HD12 H 1 0.7370 0.0000 . 2 . . . . . 19 LEU HD11 . 52364 1 35 . 1 . 1 19 19 LEU HD13 H 1 0.7370 0.0000 . 2 . . . . . 19 LEU HD11 . 52364 1 36 . 1 . 1 19 19 LEU CD1 C 13 25.4412 0.0000 . 1 . . . . . 19 LEU CD1 . 52364 1 37 . 1 . 1 20 20 MET HE1 H 1 1.8911 0.0000 . 1 . . . . . 20 MET HE1 . 52364 1 38 . 1 . 1 20 20 MET HE2 H 1 1.8911 0.0000 . 1 . . . . . 20 MET HE1 . 52364 1 39 . 1 . 1 20 20 MET HE3 H 1 1.8911 0.0000 . 1 . . . . . 20 MET HE1 . 52364 1 40 . 1 . 1 20 20 MET CE C 13 17.6683 0.0000 . 1 . . . . . 20 MET CE . 52364 1 41 . 1 . 1 21 21 ILE HD11 H 1 0.7720 0.0000 . 1 . . . . . 21 ILE HD11 . 52364 1 42 . 1 . 1 21 21 ILE HD12 H 1 0.7720 0.0000 . 1 . . . . . 21 ILE HD11 . 52364 1 43 . 1 . 1 21 21 ILE HD13 H 1 0.7720 0.0000 . 1 . . . . . 21 ILE HD11 . 52364 1 44 . 1 . 1 21 21 ILE CD1 C 13 13.6159 0.0000 . 1 . . . . . 21 ILE CD1 . 52364 1 45 . 1 . 1 24 24 LEU HD11 H 1 0.8493 0.0000 . 2 . . . . . 24 LEU HD11 . 52364 1 46 . 1 . 1 24 24 LEU HD12 H 1 0.8493 0.0000 . 2 . . . . . 24 LEU HD11 . 52364 1 47 . 1 . 1 24 24 LEU HD13 H 1 0.8493 0.0000 . 2 . . . . . 24 LEU HD11 . 52364 1 48 . 1 . 1 24 24 LEU HD21 H 1 0.8165 0.0000 . 2 . . . . . 24 LEU HD21 . 52364 1 49 . 1 . 1 24 24 LEU HD22 H 1 0.8165 0.0000 . 2 . . . . . 24 LEU HD21 . 52364 1 50 . 1 . 1 24 24 LEU HD23 H 1 0.8165 0.0000 . 2 . . . . . 24 LEU HD21 . 52364 1 51 . 1 . 1 24 24 LEU CD1 C 13 25.6517 0.0000 . 1 . . . . . 24 LEU CD1 . 52364 1 52 . 1 . 1 24 24 LEU CD2 C 13 23.4364 0.0000 . 1 . . . . . 24 LEU CD2 . 52364 1 53 . 1 . 1 30 30 ILE HD11 H 1 0.8591 0.0000 . 1 . . . . . 30 ILE HD11 . 52364 1 54 . 1 . 1 30 30 ILE HD12 H 1 0.8591 0.0000 . 1 . . . . . 30 ILE HD11 . 52364 1 55 . 1 . 1 30 30 ILE HD13 H 1 0.8591 0.0000 . 1 . . . . . 30 ILE HD11 . 52364 1 56 . 1 . 1 30 30 ILE CD1 C 13 14.4800 0.0000 . 1 . . . . . 30 ILE CD1 . 52364 1 57 . 1 . 1 32 32 LEU HD11 H 1 0.5675 0.0000 . 2 . . . . . 32 LEU HD11 . 52364 1 58 . 1 . 1 32 32 LEU HD12 H 1 0.5675 0.0000 . 2 . . . . . 32 LEU HD11 . 52364 1 59 . 1 . 1 32 32 LEU HD13 H 1 0.5675 0.0000 . 2 . . . . . 32 LEU HD11 . 52364 1 60 . 1 . 1 32 32 LEU HD21 H 1 0.7558 0.0000 . 2 . . . . . 32 LEU HD21 . 52364 1 61 . 1 . 1 32 32 LEU HD22 H 1 0.7558 0.0000 . 2 . . . . . 32 LEU HD21 . 52364 1 62 . 1 . 1 32 32 LEU HD23 H 1 0.7558 0.0000 . 2 . . . . . 32 LEU HD21 . 52364 1 63 . 1 . 1 32 32 LEU CD1 C 13 24.1288 0.0000 . 1 . . . . . 32 LEU CD1 . 52364 1 64 . 1 . 1 32 32 LEU CD2 C 13 25.7336 0.0000 . 1 . . . . . 32 LEU CD2 . 52364 1 65 . 1 . 1 35 35 LEU HD11 H 1 0.8790 0.0000 . 2 . . . . . 35 LEU HD11 . 52364 1 66 . 1 . 1 35 35 LEU HD12 H 1 0.8790 0.0000 . 2 . . . . . 35 LEU HD11 . 52364 1 67 . 1 . 1 35 35 LEU HD13 H 1 0.8790 0.0000 . 2 . . . . . 35 LEU HD11 . 52364 1 68 . 1 . 1 35 35 LEU HD21 H 1 0.8386 0.0000 . 2 . . . . . 35 LEU HD21 . 52364 1 69 . 1 . 1 35 35 LEU HD22 H 1 0.8386 0.0000 . 2 . . . . . 35 LEU HD21 . 52364 1 70 . 1 . 1 35 35 LEU HD23 H 1 0.8386 0.0000 . 2 . . . . . 35 LEU HD21 . 52364 1 71 . 1 . 1 35 35 LEU CD1 C 13 26.4225 0.0000 . 1 . . . . . 35 LEU CD1 . 52364 1 72 . 1 . 1 35 35 LEU CD2 C 13 23.1146 0.0000 . 1 . . . . . 35 LEU CD2 . 52364 1 73 . 1 . 1 36 36 ILE HD11 H 1 0.6623 0.0000 . 1 . . . . . 36 ILE HD11 . 52364 1 74 . 1 . 1 36 36 ILE HD12 H 1 0.6623 0.0000 . 1 . . . . . 36 ILE HD11 . 52364 1 75 . 1 . 1 36 36 ILE HD13 H 1 0.6623 0.0000 . 1 . . . . . 36 ILE HD11 . 52364 1 76 . 1 . 1 36 36 ILE CD1 C 13 12.2891 0.0000 . 1 . . . . . 36 ILE CD1 . 52364 1 77 . 1 . 1 39 39 ALA HB1 H 1 1.4096 0.0000 . 1 . . . . . 39 ALA HB1 . 52364 1 78 . 1 . 1 39 39 ALA HB2 H 1 1.4096 0.0000 . 1 . . . . . 39 ALA HB1 . 52364 1 79 . 1 . 1 39 39 ALA HB3 H 1 1.4096 0.0000 . 1 . . . . . 39 ALA HB1 . 52364 1 80 . 1 . 1 39 39 ALA CB C 13 18.4833 0.0000 . 1 . . . . . 39 ALA CB . 52364 1 81 . 1 . 1 42 42 ALA HB1 H 1 1.7111 0.0000 . 1 . . . . . 42 ALA HB1 . 52364 1 82 . 1 . 1 42 42 ALA HB2 H 1 1.7111 0.0000 . 1 . . . . . 42 ALA HB1 . 52364 1 83 . 1 . 1 42 42 ALA HB3 H 1 1.7111 0.0000 . 1 . . . . . 42 ALA HB1 . 52364 1 84 . 1 . 1 42 42 ALA CB C 13 18.8126 0.0000 . 1 . . . . . 42 ALA CB . 52364 1 85 . 1 . 1 43 43 ALA HB1 H 1 1.6081 0.0000 . 1 . . . . . 43 ALA HB1 . 52364 1 86 . 1 . 1 43 43 ALA HB2 H 1 1.6081 0.0000 . 1 . . . . . 43 ALA HB1 . 52364 1 87 . 1 . 1 43 43 ALA HB3 H 1 1.6081 0.0000 . 1 . . . . . 43 ALA HB1 . 52364 1 88 . 1 . 1 43 43 ALA CB C 13 19.0776 0.0000 . 1 . . . . . 43 ALA CB . 52364 1 89 . 1 . 1 46 46 LEU HD11 H 1 0.9353 0.0000 . 2 . . . . . 46 LEU HD11 . 52364 1 90 . 1 . 1 46 46 LEU HD12 H 1 0.9353 0.0000 . 2 . . . . . 46 LEU HD11 . 52364 1 91 . 1 . 1 46 46 LEU HD13 H 1 0.9353 0.0000 . 2 . . . . . 46 LEU HD11 . 52364 1 92 . 1 . 1 46 46 LEU HD21 H 1 0.5386 0.0000 . 2 . . . . . 46 LEU HD21 . 52364 1 93 . 1 . 1 46 46 LEU HD22 H 1 0.5386 0.0000 . 2 . . . . . 46 LEU HD21 . 52364 1 94 . 1 . 1 46 46 LEU HD23 H 1 0.5386 0.0000 . 2 . . . . . 46 LEU HD21 . 52364 1 95 . 1 . 1 46 46 LEU CD1 C 13 27.9698 0.0000 . 1 . . . . . 46 LEU CD1 . 52364 1 96 . 1 . 1 46 46 LEU CD2 C 13 23.3907 0.0000 . 1 . . . . . 46 LEU CD2 . 52364 1 97 . 1 . 1 50 50 ALA HB1 H 1 0.8230 0.0000 . 1 . . . . . 50 ALA HB1 . 52364 1 98 . 1 . 1 50 50 ALA HB2 H 1 0.8230 0.0000 . 1 . . . . . 50 ALA HB1 . 52364 1 99 . 1 . 1 50 50 ALA HB3 H 1 0.8230 0.0000 . 1 . . . . . 50 ALA HB1 . 52364 1 100 . 1 . 1 50 50 ALA CB C 13 18.3866 0.0000 . 1 . . . . . 50 ALA CB . 52364 1 101 . 1 . 1 51 51 LEU HD11 H 1 0.8684 0.0000 . 2 . . . . . 51 LEU HD11 . 52364 1 102 . 1 . 1 51 51 LEU HD12 H 1 0.8684 0.0000 . 2 . . . . . 51 LEU HD11 . 52364 1 103 . 1 . 1 51 51 LEU HD13 H 1 0.8684 0.0000 . 2 . . . . . 51 LEU HD11 . 52364 1 104 . 1 . 1 51 51 LEU HD21 H 1 0.9051 0.0000 . 2 . . . . . 51 LEU HD21 . 52364 1 105 . 1 . 1 51 51 LEU HD22 H 1 0.9051 0.0000 . 2 . . . . . 51 LEU HD21 . 52364 1 106 . 1 . 1 51 51 LEU HD23 H 1 0.9051 0.0000 . 2 . . . . . 51 LEU HD21 . 52364 1 107 . 1 . 1 51 51 LEU CD1 C 13 22.7725 0.0000 . 1 . . . . . 51 LEU CD1 . 52364 1 108 . 1 . 1 51 51 LEU CD2 C 13 24.8579 0.0000 . 1 . . . . . 51 LEU CD2 . 52364 1 109 . 1 . 1 56 56 LEU HD11 H 1 0.6677 0.0000 . 2 . . . . . 56 LEU HD11 . 52364 1 110 . 1 . 1 56 56 LEU HD12 H 1 0.6677 0.0000 . 2 . . . . . 56 LEU HD11 . 52364 1 111 . 1 . 1 56 56 LEU HD13 H 1 0.6677 0.0000 . 2 . . . . . 56 LEU HD11 . 52364 1 112 . 1 . 1 56 56 LEU HD21 H 1 0.6211 0.0000 . 2 . . . . . 56 LEU HD21 . 52364 1 113 . 1 . 1 56 56 LEU HD22 H 1 0.6211 0.0000 . 2 . . . . . 56 LEU HD21 . 52364 1 114 . 1 . 1 56 56 LEU HD23 H 1 0.6211 0.0000 . 2 . . . . . 56 LEU HD21 . 52364 1 115 . 1 . 1 56 56 LEU CD1 C 13 25.8919 0.0000 . 1 . . . . . 56 LEU CD1 . 52364 1 116 . 1 . 1 56 56 LEU CD2 C 13 21.5857 0.0000 . 1 . . . . . 56 LEU CD2 . 52364 1 117 . 1 . 1 63 63 LEU HD11 H 1 1.0407 0.0000 . 2 . . . . . 63 LEU HD11 . 52364 1 118 . 1 . 1 63 63 LEU HD12 H 1 1.0407 0.0000 . 2 . . . . . 63 LEU HD11 . 52364 1 119 . 1 . 1 63 63 LEU HD13 H 1 1.0407 0.0000 . 2 . . . . . 63 LEU HD11 . 52364 1 120 . 1 . 1 63 63 LEU HD21 H 1 0.7389 0.0000 . 2 . . . . . 63 LEU HD21 . 52364 1 121 . 1 . 1 63 63 LEU HD22 H 1 0.7389 0.0000 . 2 . . . . . 63 LEU HD21 . 52364 1 122 . 1 . 1 63 63 LEU HD23 H 1 0.7389 0.0000 . 2 . . . . . 63 LEU HD21 . 52364 1 123 . 1 . 1 63 63 LEU CD1 C 13 27.1353 0.0000 . 1 . . . . . 63 LEU CD1 . 52364 1 124 . 1 . 1 63 63 LEU CD2 C 13 22.1224 0.0000 . 1 . . . . . 63 LEU CD2 . 52364 1 125 . 1 . 1 65 65 VAL HG11 H 1 0.8656 0.0000 . 2 . . . . . 65 VAL HG11 . 52364 1 126 . 1 . 1 65 65 VAL HG12 H 1 0.8656 0.0000 . 2 . . . . . 65 VAL HG11 . 52364 1 127 . 1 . 1 65 65 VAL HG13 H 1 0.8656 0.0000 . 2 . . . . . 65 VAL HG11 . 52364 1 128 . 1 . 1 65 65 VAL HG21 H 1 0.8031 0.0000 . 2 . . . . . 65 VAL HG21 . 52364 1 129 . 1 . 1 65 65 VAL HG22 H 1 0.8031 0.0000 . 2 . . . . . 65 VAL HG21 . 52364 1 130 . 1 . 1 65 65 VAL HG23 H 1 0.8031 0.0000 . 2 . . . . . 65 VAL HG21 . 52364 1 131 . 1 . 1 65 65 VAL CG1 C 13 21.8141 0.0000 . 1 . . . . . 65 VAL CG1 . 52364 1 132 . 1 . 1 65 65 VAL CG2 C 13 23.1645 0.0000 . 1 . . . . . 65 VAL CG2 . 52364 1 133 . 1 . 1 67 67 VAL HG11 H 1 1.0186 0.0000 . 2 . . . . . 67 VAL HG11 . 52364 1 134 . 1 . 1 67 67 VAL HG12 H 1 1.0186 0.0000 . 2 . . . . . 67 VAL HG11 . 52364 1 135 . 1 . 1 67 67 VAL HG13 H 1 1.0186 0.0000 . 2 . . . . . 67 VAL HG11 . 52364 1 136 . 1 . 1 67 67 VAL HG21 H 1 0.6818 0.0000 . 2 . . . . . 67 VAL HG21 . 52364 1 137 . 1 . 1 67 67 VAL HG22 H 1 0.6818 0.0000 . 2 . . . . . 67 VAL HG21 . 52364 1 138 . 1 . 1 67 67 VAL HG23 H 1 0.6818 0.0000 . 2 . . . . . 67 VAL HG21 . 52364 1 139 . 1 . 1 67 67 VAL CG1 C 13 21.3598 0.0000 . 1 . . . . . 67 VAL CG1 . 52364 1 140 . 1 . 1 67 67 VAL CG2 C 13 20.6644 0.0000 . 1 . . . . . 67 VAL CG2 . 52364 1 141 . 1 . 1 75 75 THR HG21 H 1 0.9396 0.0000 . 1 . . . . . 75 THR HG21 . 52364 1 142 . 1 . 1 75 75 THR HG22 H 1 0.9396 0.0000 . 1 . . . . . 75 THR HG21 . 52364 1 143 . 1 . 1 75 75 THR HG23 H 1 0.9396 0.0000 . 1 . . . . . 75 THR HG21 . 52364 1 144 . 1 . 1 75 75 THR CG2 C 13 21.4354 0.0000 . 1 . . . . . 75 THR CG2 . 52364 1 145 . 1 . 1 76 76 LEU HD11 H 1 1.0231 0.0000 . 2 . . . . . 76 LEU HD11 . 52364 1 146 . 1 . 1 76 76 LEU HD12 H 1 1.0231 0.0000 . 2 . . . . . 76 LEU HD11 . 52364 1 147 . 1 . 1 76 76 LEU HD13 H 1 1.0231 0.0000 . 2 . . . . . 76 LEU HD11 . 52364 1 148 . 1 . 1 76 76 LEU HD21 H 1 1.0499 0.0000 . 2 . . . . . 76 LEU HD21 . 52364 1 149 . 1 . 1 76 76 LEU HD22 H 1 1.0499 0.0000 . 2 . . . . . 76 LEU HD21 . 52364 1 150 . 1 . 1 76 76 LEU HD23 H 1 1.0499 0.0000 . 2 . . . . . 76 LEU HD21 . 52364 1 151 . 1 . 1 76 76 LEU CD1 C 13 26.4417 0.0000 . 1 . . . . . 76 LEU CD1 . 52364 1 152 . 1 . 1 76 76 LEU CD2 C 13 25.7463 0.0000 . 1 . . . . . 76 LEU CD2 . 52364 1 153 . 1 . 1 77 77 THR HG21 H 1 1.1779 0.0000 . 1 . . . . . 77 THR HG21 . 52364 1 154 . 1 . 1 77 77 THR HG22 H 1 1.1779 0.0000 . 1 . . . . . 77 THR HG21 . 52364 1 155 . 1 . 1 77 77 THR HG23 H 1 1.1779 0.0000 . 1 . . . . . 77 THR HG21 . 52364 1 156 . 1 . 1 77 77 THR CG2 C 13 20.2634 0.0000 . 1 . . . . . 77 THR CG2 . 52364 1 157 . 1 . 1 78 78 ILE HD11 H 1 0.7362 0.0000 . 1 . . . . . 78 ILE HD11 . 52364 1 158 . 1 . 1 78 78 ILE HD12 H 1 0.7362 0.0000 . 1 . . . . . 78 ILE HD11 . 52364 1 159 . 1 . 1 78 78 ILE HD13 H 1 0.7362 0.0000 . 1 . . . . . 78 ILE HD11 . 52364 1 160 . 1 . 1 78 78 ILE CD1 C 13 14.4189 0.0000 . 1 . . . . . 78 ILE CD1 . 52364 1 161 . 1 . 1 83 83 VAL HG11 H 1 10.3775 0.0000 . 2 . . . . . 83 VAL HG11 . 52364 1 162 . 1 . 1 83 83 VAL HG12 H 1 10.3775 0.0000 . 2 . . . . . 83 VAL HG11 . 52364 1 163 . 1 . 1 83 83 VAL HG13 H 1 10.3775 0.0000 . 2 . . . . . 83 VAL HG11 . 52364 1 164 . 1 . 1 83 83 VAL HG21 H 1 1.2115 0.0000 . 2 . . . . . 83 VAL HG21 . 52364 1 165 . 1 . 1 83 83 VAL HG22 H 1 1.2115 0.0000 . 2 . . . . . 83 VAL HG21 . 52364 1 166 . 1 . 1 83 83 VAL HG23 H 1 1.2115 0.0000 . 2 . . . . . 83 VAL HG21 . 52364 1 167 . 1 . 1 83 83 VAL CG1 C 13 22.5003 0.0000 . 1 . . . . . 83 VAL CG1 . 52364 1 168 . 1 . 1 85 85 MET HE1 H 1 1.6139 0.0000 . 1 . . . . . 85 MET HE1 . 52364 1 169 . 1 . 1 85 85 MET HE2 H 1 1.6139 0.0000 . 1 . . . . . 85 MET HE1 . 52364 1 170 . 1 . 1 85 85 MET HE3 H 1 1.6139 0.0000 . 1 . . . . . 85 MET HE1 . 52364 1 171 . 1 . 1 85 85 MET CE C 13 17.1451 0.0000 . 1 . . . . . 85 MET CE . 52364 1 172 . 1 . 1 86 86 THR HG21 H 1 1.0249 0.0000 . 1 . . . . . 86 THR HG21 . 52364 1 173 . 1 . 1 86 86 THR HG22 H 1 1.0249 0.0000 . 1 . . . . . 86 THR HG21 . 52364 1 174 . 1 . 1 86 86 THR HG23 H 1 1.0249 0.0000 . 1 . . . . . 86 THR HG21 . 52364 1 175 . 1 . 1 86 86 THR CG2 C 13 21.0686 0.0000 . 1 . . . . . 86 THR CG2 . 52364 1 176 . 1 . 1 90 90 VAL HG11 H 1 0.7160 0.0000 . 2 . . . . . 90 VAL HG11 . 52364 1 177 . 1 . 1 90 90 VAL HG12 H 1 0.7160 0.0000 . 2 . . . . . 90 VAL HG11 . 52364 1 178 . 1 . 1 90 90 VAL HG13 H 1 0.7160 0.0000 . 2 . . . . . 90 VAL HG11 . 52364 1 179 . 1 . 1 90 90 VAL HG21 H 1 0.8053 0.0000 . 2 . . . . . 90 VAL HG21 . 52364 1 180 . 1 . 1 90 90 VAL HG22 H 1 0.8053 0.0000 . 2 . . . . . 90 VAL HG21 . 52364 1 181 . 1 . 1 90 90 VAL HG23 H 1 0.8053 0.0000 . 2 . . . . . 90 VAL HG21 . 52364 1 182 . 1 . 1 90 90 VAL CG1 C 13 21.8633 0.0000 . 1 . . . . . 90 VAL CG1 . 52364 1 183 . 1 . 1 90 90 VAL CG2 C 13 24.2743 0.0000 . 1 . . . . . 90 VAL CG2 . 52364 1 184 . 1 . 1 91 91 ILE HD11 H 1 0.9567 0.0000 . 1 . . . . . 91 ILE HD11 . 52364 1 185 . 1 . 1 91 91 ILE HD12 H 1 0.9567 0.0000 . 1 . . . . . 91 ILE HD11 . 52364 1 186 . 1 . 1 91 91 ILE HD13 H 1 0.9567 0.0000 . 1 . . . . . 91 ILE HD11 . 52364 1 187 . 1 . 1 91 91 ILE CD1 C 13 12.0328 0.0000 . 1 . . . . . 91 ILE CD1 . 52364 1 188 . 1 . 1 94 94 LEU HD11 H 1 -0.2805 0.0000 . 2 . . . . . 94 LEU HD11 . 52364 1 189 . 1 . 1 94 94 LEU HD12 H 1 -0.2805 0.0000 . 2 . . . . . 94 LEU HD11 . 52364 1 190 . 1 . 1 94 94 LEU HD13 H 1 -0.2805 0.0000 . 2 . . . . . 94 LEU HD11 . 52364 1 191 . 1 . 1 94 94 LEU HD21 H 1 -0.4141 0.0000 . 2 . . . . . 94 LEU HD21 . 52364 1 192 . 1 . 1 94 94 LEU HD22 H 1 -0.4141 0.0000 . 2 . . . . . 94 LEU HD21 . 52364 1 193 . 1 . 1 94 94 LEU HD23 H 1 -0.4141 0.0000 . 2 . . . . . 94 LEU HD21 . 52364 1 194 . 1 . 1 94 94 LEU CD1 C 13 24.1252 0.0000 . 1 . . . . . 94 LEU CD1 . 52364 1 195 . 1 . 1 94 94 LEU CD2 C 13 21.3963 0.0000 . 1 . . . . . 94 LEU CD2 . 52364 1 196 . 1 . 1 97 97 ILE HD11 H 1 0.5321 0.0000 . 1 . . . . . 97 ILE HD11 . 52364 1 197 . 1 . 1 97 97 ILE HD12 H 1 0.5321 0.0000 . 1 . . . . . 97 ILE HD11 . 52364 1 198 . 1 . 1 97 97 ILE HD13 H 1 0.5321 0.0000 . 1 . . . . . 97 ILE HD11 . 52364 1 199 . 1 . 1 97 97 ILE CD1 C 13 13.1971 0.0000 . 1 . . . . . 97 ILE CD1 . 52364 1 200 . 1 . 1 102 102 THR HG21 H 1 1.1829 0.0000 . 1 . . . . . 102 THR HG21 . 52364 1 201 . 1 . 1 102 102 THR HG22 H 1 1.1829 0.0000 . 1 . . . . . 102 THR HG21 . 52364 1 202 . 1 . 1 102 102 THR HG23 H 1 1.1829 0.0000 . 1 . . . . . 102 THR HG21 . 52364 1 203 . 1 . 1 102 102 THR CG2 C 13 22.2359 0.0000 . 1 . . . . . 102 THR CG2 . 52364 1 204 . 1 . 1 106 106 LEU HD11 H 1 0.8212 0.0000 . 2 . . . . . 106 LEU HD11 . 52364 1 205 . 1 . 1 106 106 LEU HD12 H 1 0.8212 0.0000 . 2 . . . . . 106 LEU HD11 . 52364 1 206 . 1 . 1 106 106 LEU HD13 H 1 0.8212 0.0000 . 2 . . . . . 106 LEU HD11 . 52364 1 207 . 1 . 1 106 106 LEU HD21 H 1 0.7628 0.0000 . 2 . . . . . 106 LEU HD21 . 52364 1 208 . 1 . 1 106 106 LEU HD22 H 1 0.7628 0.0000 . 2 . . . . . 106 LEU HD21 . 52364 1 209 . 1 . 1 106 106 LEU HD23 H 1 0.7628 0.0000 . 2 . . . . . 106 LEU HD21 . 52364 1 210 . 1 . 1 106 106 LEU CD1 C 13 25.7365 0.0000 . 1 . . . . . 106 LEU CD1 . 52364 1 211 . 1 . 1 106 106 LEU CD2 C 13 23.1240 0.0000 . 1 . . . . . 106 LEU CD2 . 52364 1 212 . 1 . 1 109 109 LEU HD11 H 1 0.6243 0.0000 . 2 . . . . . 109 LEU HD11 . 52364 1 213 . 1 . 1 109 109 LEU HD12 H 1 0.6243 0.0000 . 2 . . . . . 109 LEU HD11 . 52364 1 214 . 1 . 1 109 109 LEU HD13 H 1 0.6243 0.0000 . 2 . . . . . 109 LEU HD11 . 52364 1 215 . 1 . 1 109 109 LEU HD21 H 1 0.5799 0.0000 . 2 . . . . . 109 LEU HD21 . 52364 1 216 . 1 . 1 109 109 LEU HD22 H 1 0.5799 0.0000 . 2 . . . . . 109 LEU HD21 . 52364 1 217 . 1 . 1 109 109 LEU HD23 H 1 0.5799 0.0000 . 2 . . . . . 109 LEU HD21 . 52364 1 218 . 1 . 1 109 109 LEU CD1 C 13 25.4379 0.0000 . 1 . . . . . 109 LEU CD1 . 52364 1 219 . 1 . 1 109 109 LEU CD2 C 13 23.1131 0.0000 . 1 . . . . . 109 LEU CD2 . 52364 1 220 . 1 . 1 114 114 ALA HB1 H 1 1.3986 0.0000 . 1 . . . . . 114 ALA HB1 . 52364 1 221 . 1 . 1 114 114 ALA HB2 H 1 1.3986 0.0000 . 1 . . . . . 114 ALA HB1 . 52364 1 222 . 1 . 1 114 114 ALA HB3 H 1 1.3986 0.0000 . 1 . . . . . 114 ALA HB1 . 52364 1 223 . 1 . 1 114 114 ALA CB C 13 18.7007 0.0000 . 1 . . . . . 114 ALA CB . 52364 1 224 . 1 . 1 119 119 LEU HD11 H 1 0.8924 0.0000 . 2 . . . . . 119 LEU HD11 . 52364 1 225 . 1 . 1 119 119 LEU HD12 H 1 0.8924 0.0000 . 2 . . . . . 119 LEU HD11 . 52364 1 226 . 1 . 1 119 119 LEU HD13 H 1 0.8924 0.0000 . 2 . . . . . 119 LEU HD11 . 52364 1 227 . 1 . 1 119 119 LEU HD21 H 1 0.8241 0.0000 . 2 . . . . . 119 LEU HD21 . 52364 1 228 . 1 . 1 119 119 LEU HD22 H 1 0.8241 0.0000 . 2 . . . . . 119 LEU HD21 . 52364 1 229 . 1 . 1 119 119 LEU HD23 H 1 0.8241 0.0000 . 2 . . . . . 119 LEU HD21 . 52364 1 230 . 1 . 1 119 119 LEU CD1 C 13 25.1184 0.0000 . 1 . . . . . 119 LEU CD1 . 52364 1 231 . 1 . 1 119 119 LEU CD2 C 13 23.3724 0.0000 . 1 . . . . . 119 LEU CD2 . 52364 1 232 . 1 . 1 120 120 ILE HD11 H 1 0.7721 0.0000 . 1 . . . . . 120 ILE HD11 . 52364 1 233 . 1 . 1 120 120 ILE HD12 H 1 0.7721 0.0000 . 1 . . . . . 120 ILE HD11 . 52364 1 234 . 1 . 1 120 120 ILE HD13 H 1 0.7721 0.0000 . 1 . . . . . 120 ILE HD11 . 52364 1 235 . 1 . 1 120 120 ILE CD1 C 13 13.3683 0.0000 . 1 . . . . . 120 ILE CD1 . 52364 1 236 . 1 . 1 125 125 VAL HG11 H 1 0.8439 0.0000 . 2 . . . . . 125 VAL HG11 . 52364 1 237 . 1 . 1 125 125 VAL HG12 H 1 0.8439 0.0000 . 2 . . . . . 125 VAL HG11 . 52364 1 238 . 1 . 1 125 125 VAL HG13 H 1 0.8439 0.0000 . 2 . . . . . 125 VAL HG11 . 52364 1 239 . 1 . 1 125 125 VAL HG21 H 1 0.8517 0.0000 . 2 . . . . . 125 VAL HG21 . 52364 1 240 . 1 . 1 125 125 VAL HG22 H 1 0.8517 0.0000 . 2 . . . . . 125 VAL HG21 . 52364 1 241 . 1 . 1 125 125 VAL HG23 H 1 0.8517 0.0000 . 2 . . . . . 125 VAL HG21 . 52364 1 242 . 1 . 1 125 125 VAL CG1 C 13 21.7844 0.0000 . 1 . . . . . 125 VAL CG1 . 52364 1 243 . 1 . 1 125 125 VAL CG2 C 13 20.5790 0.0000 . 1 . . . . . 125 VAL CG2 . 52364 1 244 . 1 . 1 130 130 ALA HB1 H 1 0.8483 0.0000 . 1 . . . . . 130 ALA HB1 . 52364 1 245 . 1 . 1 130 130 ALA HB2 H 1 0.8483 0.0000 . 1 . . . . . 130 ALA HB1 . 52364 1 246 . 1 . 1 130 130 ALA HB3 H 1 0.8483 0.0000 . 1 . . . . . 130 ALA HB1 . 52364 1 247 . 1 . 1 130 130 ALA CB C 13 18.5539 0.0000 . 1 . . . . . 130 ALA CB . 52364 1 248 . 1 . 1 132 132 ILE HD11 H 1 0.8032 0.0000 . 1 . . . . . 132 ILE HD11 . 52364 1 249 . 1 . 1 132 132 ILE HD12 H 1 0.8032 0.0000 . 1 . . . . . 132 ILE HD11 . 52364 1 250 . 1 . 1 132 132 ILE HD13 H 1 0.8032 0.0000 . 1 . . . . . 132 ILE HD11 . 52364 1 251 . 1 . 1 132 132 ILE CD1 C 13 14.3918 0.0000 . 1 . . . . . 132 ILE CD1 . 52364 1 252 . 1 . 1 133 133 VAL HG11 H 1 0.4978 0.0000 . 2 . . . . . 133 VAL HG11 . 52364 1 253 . 1 . 1 133 133 VAL HG12 H 1 0.4978 0.0000 . 2 . . . . . 133 VAL HG11 . 52364 1 254 . 1 . 1 133 133 VAL HG13 H 1 0.4978 0.0000 . 2 . . . . . 133 VAL HG11 . 52364 1 255 . 1 . 1 133 133 VAL HG21 H 1 -0.5081 0.0000 . 2 . . . . . 133 VAL HG21 . 52364 1 256 . 1 . 1 133 133 VAL HG22 H 1 -0.5081 0.0000 . 2 . . . . . 133 VAL HG21 . 52364 1 257 . 1 . 1 133 133 VAL HG23 H 1 -0.5081 0.0000 . 2 . . . . . 133 VAL HG21 . 52364 1 258 . 1 . 1 133 133 VAL CG1 C 13 22.1638 0.0000 . 1 . . . . . 133 VAL CG1 . 52364 1 259 . 1 . 1 133 133 VAL CG2 C 13 16.2299 0.0000 . 1 . . . . . 133 VAL CG2 . 52364 1 260 . 1 . 1 134 134 ALA HB1 H 1 0.9497 0.0000 . 1 . . . . . 134 ALA HB1 . 52364 1 261 . 1 . 1 134 134 ALA HB2 H 1 0.9497 0.0000 . 1 . . . . . 134 ALA HB1 . 52364 1 262 . 1 . 1 134 134 ALA HB3 H 1 0.9497 0.0000 . 1 . . . . . 134 ALA HB1 . 52364 1 263 . 1 . 1 134 134 ALA CB C 13 21.7940 0.0000 . 1 . . . . . 134 ALA CB . 52364 1 264 . 1 . 1 137 137 VAL HG11 H 1 -0.1361 0.0000 . 2 . . . . . 137 VAL HG11 . 52364 1 265 . 1 . 1 137 137 VAL HG12 H 1 -0.1361 0.0000 . 2 . . . . . 137 VAL HG11 . 52364 1 266 . 1 . 1 137 137 VAL HG13 H 1 -0.1361 0.0000 . 2 . . . . . 137 VAL HG11 . 52364 1 267 . 1 . 1 137 137 VAL HG21 H 1 0.9118 0.0000 . 2 . . . . . 137 VAL HG21 . 52364 1 268 . 1 . 1 137 137 VAL HG22 H 1 0.9118 0.0000 . 2 . . . . . 137 VAL HG21 . 52364 1 269 . 1 . 1 137 137 VAL HG23 H 1 0.9118 0.0000 . 2 . . . . . 137 VAL HG21 . 52364 1 270 . 1 . 1 137 137 VAL CG1 C 13 21.7409 0.0000 . 1 . . . . . 137 VAL CG1 . 52364 1 271 . 1 . 1 137 137 VAL CG2 C 13 22.9260 0.0000 . 1 . . . . . 137 VAL CG2 . 52364 1 272 . 1 . 1 138 138 THR HG21 H 1 1.2052 0.0000 . 1 . . . . . 138 THR HG21 . 52364 1 273 . 1 . 1 138 138 THR HG22 H 1 1.2052 0.0000 . 1 . . . . . 138 THR HG21 . 52364 1 274 . 1 . 1 138 138 THR HG23 H 1 1.2052 0.0000 . 1 . . . . . 138 THR HG21 . 52364 1 275 . 1 . 1 138 138 THR CG2 C 13 22.6606 0.0000 . 1 . . . . . 138 THR CG2 . 52364 1 276 . 1 . 1 139 139 VAL HG11 H 1 0.5646 0.0000 . 2 . . . . . 139 VAL HG11 . 52364 1 277 . 1 . 1 139 139 VAL HG12 H 1 0.5646 0.0000 . 2 . . . . . 139 VAL HG11 . 52364 1 278 . 1 . 1 139 139 VAL HG13 H 1 0.5646 0.0000 . 2 . . . . . 139 VAL HG11 . 52364 1 279 . 1 . 1 139 139 VAL HG21 H 1 0.9761 0.0000 . 2 . . . . . 139 VAL HG21 . 52364 1 280 . 1 . 1 139 139 VAL HG22 H 1 0.9761 0.0000 . 2 . . . . . 139 VAL HG21 . 52364 1 281 . 1 . 1 139 139 VAL HG23 H 1 0.9761 0.0000 . 2 . . . . . 139 VAL HG21 . 52364 1 282 . 1 . 1 139 139 VAL CG1 C 13 20.3251 0.0000 . 1 . . . . . 139 VAL CG1 . 52364 1 283 . 1 . 1 139 139 VAL CG2 C 13 22.3873 0.0000 . 1 . . . . . 139 VAL CG2 . 52364 1 284 . 1 . 1 141 141 THR HG21 H 1 1.1036 0.0000 . 1 . . . . . 141 THR HG21 . 52364 1 285 . 1 . 1 141 141 THR HG22 H 1 1.1036 0.0000 . 1 . . . . . 141 THR HG21 . 52364 1 286 . 1 . 1 141 141 THR HG23 H 1 1.1036 0.0000 . 1 . . . . . 141 THR HG21 . 52364 1 287 . 1 . 1 141 141 THR CG2 C 13 19.5852 0.0000 . 1 . . . . . 141 THR CG2 . 52364 1 288 . 1 . 1 143 143 ALA HB1 H 1 1.2637 0.0000 . 1 . . . . . 143 ALA HB1 . 52364 1 289 . 1 . 1 143 143 ALA HB2 H 1 1.2637 0.0000 . 1 . . . . . 143 ALA HB1 . 52364 1 290 . 1 . 1 143 143 ALA HB3 H 1 1.2637 0.0000 . 1 . . . . . 143 ALA HB1 . 52364 1 291 . 1 . 1 143 143 ALA CB C 13 19.9564 0.0000 . 1 . . . . . 143 ALA CB . 52364 1 292 . 1 . 1 144 144 ALA HB1 H 1 1.3456 0.0000 . 1 . . . . . 144 ALA HB1 . 52364 1 293 . 1 . 1 144 144 ALA HB2 H 1 1.3456 0.0000 . 1 . . . . . 144 ALA HB1 . 52364 1 294 . 1 . 1 144 144 ALA HB3 H 1 1.3456 0.0000 . 1 . . . . . 144 ALA HB1 . 52364 1 295 . 1 . 1 144 144 ALA CB C 13 19.8579 0.0000 . 1 . . . . . 144 ALA CB . 52364 1 296 . 1 . 1 152 152 VAL HG11 H 1 1.1347 0.0000 . 2 . . . . . 152 VAL HG11 . 52364 1 297 . 1 . 1 152 152 VAL HG12 H 1 1.1347 0.0000 . 2 . . . . . 152 VAL HG11 . 52364 1 298 . 1 . 1 152 152 VAL HG13 H 1 1.1347 0.0000 . 2 . . . . . 152 VAL HG11 . 52364 1 299 . 1 . 1 152 152 VAL HG21 H 1 0.8766 0.0000 . 2 . . . . . 152 VAL HG21 . 52364 1 300 . 1 . 1 152 152 VAL HG22 H 1 0.8766 0.0000 . 2 . . . . . 152 VAL HG21 . 52364 1 301 . 1 . 1 152 152 VAL HG23 H 1 0.8766 0.0000 . 2 . . . . . 152 VAL HG21 . 52364 1 302 . 1 . 1 152 152 VAL CG1 C 13 22.7592 0.0000 . 1 . . . . . 152 VAL CG1 . 52364 1 303 . 1 . 1 152 152 VAL CG2 C 13 20.9117 0.0000 . 1 . . . . . 152 VAL CG2 . 52364 1 304 . 1 . 1 157 157 ALA HB1 H 1 1.5798 0.0000 . 1 . . . . . 157 ALA HB1 . 52364 1 305 . 1 . 1 157 157 ALA HB2 H 1 1.5798 0.0000 . 1 . . . . . 157 ALA HB1 . 52364 1 306 . 1 . 1 157 157 ALA HB3 H 1 1.5798 0.0000 . 1 . . . . . 157 ALA HB1 . 52364 1 307 . 1 . 1 157 157 ALA CB C 13 19.4811 0.0000 . 1 . . . . . 157 ALA CB . 52364 1 308 . 1 . 1 163 163 THR HG21 H 1 1.1939 0.0000 . 1 . . . . . 163 THR HG21 . 52364 1 309 . 1 . 1 163 163 THR HG22 H 1 1.1939 0.0000 . 1 . . . . . 163 THR HG21 . 52364 1 310 . 1 . 1 163 163 THR HG23 H 1 1.1939 0.0000 . 1 . . . . . 163 THR HG21 . 52364 1 311 . 1 . 1 163 163 THR CG2 C 13 21.1969 0.0000 . 1 . . . . . 163 THR CG2 . 52364 1 312 . 1 . 1 164 164 VAL HG11 H 1 1.1824 0.0000 . 2 . . . . . 164 VAL HG11 . 52364 1 313 . 1 . 1 164 164 VAL HG12 H 1 1.1824 0.0000 . 2 . . . . . 164 VAL HG11 . 52364 1 314 . 1 . 1 164 164 VAL HG13 H 1 1.1824 0.0000 . 2 . . . . . 164 VAL HG11 . 52364 1 315 . 1 . 1 164 164 VAL HG21 H 1 1.2452 0.0000 . 2 . . . . . 164 VAL HG21 . 52364 1 316 . 1 . 1 164 164 VAL HG22 H 1 1.2452 0.0000 . 2 . . . . . 164 VAL HG21 . 52364 1 317 . 1 . 1 164 164 VAL HG23 H 1 1.2452 0.0000 . 2 . . . . . 164 VAL HG21 . 52364 1 318 . 1 . 1 164 164 VAL CG1 C 13 20.6582 0.0000 . 1 . . . . . 164 VAL CG1 . 52364 1 319 . 1 . 1 164 164 VAL CG2 C 13 21.4469 0.0000 . 1 . . . . . 164 VAL CG2 . 52364 1 320 . 1 . 1 165 165 ALA HB1 H 1 1.3577 0.0000 . 1 . . . . . 165 ALA HB1 . 52364 1 321 . 1 . 1 165 165 ALA HB2 H 1 1.3577 0.0000 . 1 . . . . . 165 ALA HB1 . 52364 1 322 . 1 . 1 165 165 ALA HB3 H 1 1.3577 0.0000 . 1 . . . . . 165 ALA HB1 . 52364 1 323 . 1 . 1 165 165 ALA CB C 13 23.4252 0.0000 . 1 . . . . . 165 ALA CB . 52364 1 324 . 1 . 1 167 167 ILE HD11 H 1 0.9199 0.0000 . 1 . . . . . 167 ILE HD11 . 52364 1 325 . 1 . 1 167 167 ILE HD12 H 1 0.9199 0.0000 . 1 . . . . . 167 ILE HD11 . 52364 1 326 . 1 . 1 167 167 ILE HD13 H 1 0.9199 0.0000 . 1 . . . . . 167 ILE HD11 . 52364 1 327 . 1 . 1 167 167 ILE CD1 C 13 14.3189 0.0000 . 1 . . . . . 167 ILE CD1 . 52364 1 328 . 1 . 1 174 174 THR HG21 H 1 0.9303 0.0000 . 1 . . . . . 174 THR HG21 . 52364 1 329 . 1 . 1 174 174 THR HG22 H 1 0.9303 0.0000 . 1 . . . . . 174 THR HG21 . 52364 1 330 . 1 . 1 174 174 THR HG23 H 1 0.9303 0.0000 . 1 . . . . . 174 THR HG21 . 52364 1 331 . 1 . 1 174 174 THR CG2 C 13 21.0374 0.0000 . 1 . . . . . 174 THR CG2 . 52364 1 332 . 1 . 1 176 176 ILE HD11 H 1 0.8557 0.0000 . 1 . . . . . 176 ILE HD11 . 52364 1 333 . 1 . 1 176 176 ILE HD12 H 1 0.8557 0.0000 . 1 . . . . . 176 ILE HD11 . 52364 1 334 . 1 . 1 176 176 ILE HD13 H 1 0.8557 0.0000 . 1 . . . . . 176 ILE HD11 . 52364 1 335 . 1 . 1 176 176 ILE CD1 C 13 14.6786 0.0000 . 1 . . . . . 176 ILE CD1 . 52364 1 336 . 1 . 1 177 177 THR HG21 H 1 1.2039 0.0000 . 1 . . . . . 177 THR HG21 . 52364 1 337 . 1 . 1 177 177 THR HG22 H 1 1.2039 0.0000 . 1 . . . . . 177 THR HG21 . 52364 1 338 . 1 . 1 177 177 THR HG23 H 1 1.2039 0.0000 . 1 . . . . . 177 THR HG21 . 52364 1 339 . 1 . 1 177 177 THR CG2 C 13 21.9081 0.0000 . 1 . . . . . 177 THR CG2 . 52364 1 340 . 1 . 1 178 178 LEU HD11 H 1 0.4728 0.0000 . 2 . . . . . 178 LEU HD11 . 52364 1 341 . 1 . 1 178 178 LEU HD12 H 1 0.4728 0.0000 . 2 . . . . . 178 LEU HD11 . 52364 1 342 . 1 . 1 178 178 LEU HD13 H 1 0.4728 0.0000 . 2 . . . . . 178 LEU HD11 . 52364 1 343 . 1 . 1 178 178 LEU HD21 H 1 0.7137 0.0000 . 2 . . . . . 178 LEU HD21 . 52364 1 344 . 1 . 1 178 178 LEU HD22 H 1 0.7137 0.0000 . 2 . . . . . 178 LEU HD21 . 52364 1 345 . 1 . 1 178 178 LEU HD23 H 1 0.7137 0.0000 . 2 . . . . . 178 LEU HD21 . 52364 1 346 . 1 . 1 178 178 LEU CD1 C 13 28.0310 0.0000 . 1 . . . . . 178 LEU CD1 . 52364 1 347 . 1 . 1 178 178 LEU CD2 C 13 25.4354 0.0000 . 1 . . . . . 178 LEU CD2 . 52364 1 348 . 1 . 1 180 180 LEU HD11 H 1 0.7847 0.0000 . 2 . . . . . 180 LEU HD11 . 52364 1 349 . 1 . 1 180 180 LEU HD12 H 1 0.7847 0.0000 . 2 . . . . . 180 LEU HD11 . 52364 1 350 . 1 . 1 180 180 LEU HD13 H 1 0.7847 0.0000 . 2 . . . . . 180 LEU HD11 . 52364 1 351 . 1 . 1 180 180 LEU HD21 H 1 0.6170 0.0000 . 2 . . . . . 180 LEU HD21 . 52364 1 352 . 1 . 1 180 180 LEU HD22 H 1 0.6170 0.0000 . 2 . . . . . 180 LEU HD21 . 52364 1 353 . 1 . 1 180 180 LEU HD23 H 1 0.6170 0.0000 . 2 . . . . . 180 LEU HD21 . 52364 1 354 . 1 . 1 180 180 LEU CD1 C 13 26.3456 0.0000 . 1 . . . . . 180 LEU CD1 . 52364 1 355 . 1 . 1 180 180 LEU CD2 C 13 22.2647 0.0000 . 1 . . . . . 180 LEU CD2 . 52364 1 356 . 1 . 1 188 188 LEU HD11 H 1 0.9244 0.0000 . 2 . . . . . 188 LEU HD11 . 52364 1 357 . 1 . 1 188 188 LEU HD12 H 1 0.9244 0.0000 . 2 . . . . . 188 LEU HD11 . 52364 1 358 . 1 . 1 188 188 LEU HD13 H 1 0.9244 0.0000 . 2 . . . . . 188 LEU HD11 . 52364 1 359 . 1 . 1 188 188 LEU HD21 H 1 0.7948 0.0000 . 2 . . . . . 188 LEU HD21 . 52364 1 360 . 1 . 1 188 188 LEU HD22 H 1 0.7948 0.0000 . 2 . . . . . 188 LEU HD21 . 52364 1 361 . 1 . 1 188 188 LEU HD23 H 1 0.7948 0.0000 . 2 . . . . . 188 LEU HD21 . 52364 1 362 . 1 . 1 188 188 LEU CD1 C 13 26.4008 0.0000 . 1 . . . . . 188 LEU CD1 . 52364 1 363 . 1 . 1 188 188 LEU CD2 C 13 24.1579 0.0000 . 1 . . . . . 188 LEU CD2 . 52364 1 364 . 1 . 1 193 193 VAL HG11 H 1 0.6162 0.0000 . 2 . . . . . 193 VAL HG11 . 52364 1 365 . 1 . 1 193 193 VAL HG12 H 1 0.6162 0.0000 . 2 . . . . . 193 VAL HG11 . 52364 1 366 . 1 . 1 193 193 VAL HG13 H 1 0.6162 0.0000 . 2 . . . . . 193 VAL HG11 . 52364 1 367 . 1 . 1 193 193 VAL HG21 H 1 1.2638 0.0000 . 2 . . . . . 193 VAL HG21 . 52364 1 368 . 1 . 1 193 193 VAL HG22 H 1 1.2638 0.0000 . 2 . . . . . 193 VAL HG21 . 52364 1 369 . 1 . 1 193 193 VAL HG23 H 1 1.2638 0.0000 . 2 . . . . . 193 VAL HG21 . 52364 1 370 . 1 . 1 193 193 VAL CG1 C 13 21.2921 0.0000 . 1 . . . . . 193 VAL CG1 . 52364 1 371 . 1 . 1 193 193 VAL CG2 C 13 24.0911 0.0000 . 1 . . . . . 193 VAL CG2 . 52364 1 372 . 1 . 1 196 196 ILE HD11 H 1 0.9365 0.0000 . 1 . . . . . 196 ILE HD11 . 52364 1 373 . 1 . 1 196 196 ILE HD12 H 1 0.9365 0.0000 . 1 . . . . . 196 ILE HD11 . 52364 1 374 . 1 . 1 196 196 ILE HD13 H 1 0.9365 0.0000 . 1 . . . . . 196 ILE HD11 . 52364 1 375 . 1 . 1 196 196 ILE CD1 C 13 15.1065 0.0000 . 1 . . . . . 196 ILE CD1 . 52364 1 376 . 1 . 1 197 197 ILE HD11 H 1 0.7030 0.0000 . 1 . . . . . 197 ILE HD11 . 52364 1 377 . 1 . 1 197 197 ILE HD12 H 1 0.7030 0.0000 . 1 . . . . . 197 ILE HD11 . 52364 1 378 . 1 . 1 197 197 ILE HD13 H 1 0.7030 0.0000 . 1 . . . . . 197 ILE HD11 . 52364 1 379 . 1 . 1 197 197 ILE CD1 C 13 14.0134 0.0000 . 1 . . . . . 197 ILE CD1 . 52364 1 380 . 1 . 1 204 204 ILE HD11 H 1 0.7498 0.0000 . 1 . . . . . 204 ILE HD11 . 52364 1 381 . 1 . 1 204 204 ILE HD12 H 1 0.7498 0.0000 . 1 . . . . . 204 ILE HD11 . 52364 1 382 . 1 . 1 204 204 ILE HD13 H 1 0.7498 0.0000 . 1 . . . . . 204 ILE HD11 . 52364 1 383 . 1 . 1 204 204 ILE CD1 C 13 12.9191 0.0000 . 1 . . . . . 204 ILE CD1 . 52364 1 384 . 1 . 1 205 205 ALA HB1 H 1 1.3757 0.0000 . 1 . . . . . 205 ALA HB1 . 52364 1 385 . 1 . 1 205 205 ALA HB2 H 1 1.3757 0.0000 . 1 . . . . . 205 ALA HB1 . 52364 1 386 . 1 . 1 205 205 ALA HB3 H 1 1.3757 0.0000 . 1 . . . . . 205 ALA HB1 . 52364 1 387 . 1 . 1 205 205 ALA CB C 13 19.0908 0.0000 . 1 . . . . . 205 ALA CB . 52364 1 388 . 1 . 1 206 206 LEU HD11 H 1 0.6676 0.0000 . 2 . . . . . 206 LEU HD11 . 52364 1 389 . 1 . 1 206 206 LEU HD12 H 1 0.6676 0.0000 . 2 . . . . . 206 LEU HD11 . 52364 1 390 . 1 . 1 206 206 LEU HD13 H 1 0.6676 0.0000 . 2 . . . . . 206 LEU HD11 . 52364 1 391 . 1 . 1 206 206 LEU HD21 H 1 0.7055 0.0000 . 2 . . . . . 206 LEU HD21 . 52364 1 392 . 1 . 1 206 206 LEU HD22 H 1 0.7055 0.0000 . 2 . . . . . 206 LEU HD21 . 52364 1 393 . 1 . 1 206 206 LEU HD23 H 1 0.7055 0.0000 . 2 . . . . . 206 LEU HD21 . 52364 1 394 . 1 . 1 206 206 LEU CD1 C 13 25.3117 0.0000 . 1 . . . . . 206 LEU CD1 . 52364 1 395 . 1 . 1 206 206 LEU CD2 C 13 25.0763 0.0000 . 1 . . . . . 206 LEU CD2 . 52364 1 396 . 1 . 1 208 208 VAL HG11 H 1 0.8167 0.0000 . 2 . . . . . 208 VAL HG11 . 52364 1 397 . 1 . 1 208 208 VAL HG12 H 1 0.8167 0.0000 . 2 . . . . . 208 VAL HG11 . 52364 1 398 . 1 . 1 208 208 VAL HG13 H 1 0.8167 0.0000 . 2 . . . . . 208 VAL HG11 . 52364 1 399 . 1 . 1 208 208 VAL HG21 H 1 0.7111 0.0000 . 2 . . . . . 208 VAL HG21 . 52364 1 400 . 1 . 1 208 208 VAL HG22 H 1 0.7111 0.0000 . 2 . . . . . 208 VAL HG21 . 52364 1 401 . 1 . 1 208 208 VAL HG23 H 1 0.7111 0.0000 . 2 . . . . . 208 VAL HG21 . 52364 1 402 . 1 . 1 208 208 VAL CG1 C 13 20.5339 0.0000 . 1 . . . . . 208 VAL CG1 . 52364 1 403 . 1 . 1 208 208 VAL CG2 C 13 21.4423 0.0000 . 1 . . . . . 208 VAL CG2 . 52364 1 404 . 1 . 1 210 210 ILE HD11 H 1 0.8104 0.0000 . 1 . . . . . 210 ILE HD11 . 52364 1 405 . 1 . 1 210 210 ILE HD12 H 1 0.8104 0.0000 . 1 . . . . . 210 ILE HD11 . 52364 1 406 . 1 . 1 210 210 ILE HD13 H 1 0.8104 0.0000 . 1 . . . . . 210 ILE HD11 . 52364 1 407 . 1 . 1 210 210 ILE CD1 C 13 13.5804 0.0000 . 1 . . . . . 210 ILE CD1 . 52364 1 stop_ save_