data_27109 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27109 _Entry.Title ; Solution-state NMR assignment of the flexible C-terminal domain of the human eye lens molecular chaperone alphaA-crystallin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-05-18 _Entry.Accession_date 2017-05-18 _Entry.Last_release_date 2017-05-19 _Entry.Original_release_date 2017-05-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 . _Entry.Generated_software_label . _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 Maria Stavropoulou . . . . 27109 2 Sam Asami . . . . 27109 3 Christoph Kaiser . . . . 27109 4 Martin Haslbeck . . . . 27109 5 Johannes Buchner . . . . 27109 6 Sevil Weinkauf . . . . 27109 7 Bernd Reif . . . . 27109 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27109 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 81 27109 '15N chemical shifts' 22 27109 '1H chemical shifts' 111 27109 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 . . 2020-03-04 2017-05-18 update BMRB 'update entry citation' 27109 1 . . 2019-10-04 2017-05-18 original author 'original release' 27109 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27109 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31792453 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The structure and oxidation of the eye lens chaperone alphaA-crystallin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full 'Nature structural & molecular biology' _Citation.Journal_volume 26 _Citation.Journal_issue 12 _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 1141 _Citation.Page_last 1150 _Citation.Year 2019 _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 Christoph Kaiser . J.O. . . 27109 1 2 Carsten Peters . . . . 27109 1 3 Philipp Schmid . W.N. . . 27109 1 4 Maria Stavropoulou . . . . 27109 1 5 Juan Zou . . . . 27109 1 6 Vinay Dahiya . . . . 27109 1 7 Evgeny Mymrikov . V. . . 27109 1 8 Beate Rockel . . . . 27109 1 9 Sam Asami . . . . 27109 1 10 Martin Haslbeck . . . . 27109 1 11 Juri Rappsilber . . . . 27109 1 12 Bernd Reif . . . . 27109 1 13 Martin Zacharias . . . . 27109 1 14 Johannes Buchner . . . . 27109 1 15 Sevil Weinkauf . . . . 27109 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR assignment' 27109 1 alphaA-crystallin 27109 1 'human eye lens' 27109 1 'molecular chaperone' 27109 1 'small heat shock proteins' 27109 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27109 _Assembly.ID 1 _Assembly.Name 'alphaA-crystallin (or HSPB1)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _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 'alphaA-crystallin (or HSPB1)' 1 $alphaA-crystallin_or_HspB1 A . yes native yes no . . . 27109 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alphaA-crystallin_or_HspB1 _Entity.Sf_category entity _Entity.Sf_framecode alphaA-crystallin_or_HspB1 _Entity.Entry_ID 27109 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name alphaA-crystallin_or_HspB1 _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 ; MDVTIQHPWFKRTLGPFYPS RLFDQFFGEGLFEYDLLPFL SSTISPYYRQSLFRTVLDSG ISEVRSDRDKFVIFLDVKHF SPEDLTVKVQDDFVEIHGKH NERQDDHGYISREFHRRYRL PSNVDQSALSCSLSADGMLT FCGPKIQTGLDATHAERAIP VSREEKPTSAPSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 173 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 . 27109 1 2 . ASP . 27109 1 3 . VAL . 27109 1 4 . THR . 27109 1 5 . ILE . 27109 1 6 . GLN . 27109 1 7 . HIS . 27109 1 8 . PRO . 27109 1 9 . TRP . 27109 1 10 . PHE . 27109 1 11 . LYS . 27109 1 12 . ARG . 27109 1 13 . THR . 27109 1 14 . LEU . 27109 1 15 . GLY . 27109 1 16 . PRO . 27109 1 17 . PHE . 27109 1 18 . TYR . 27109 1 19 . PRO . 27109 1 20 . SER . 27109 1 21 . ARG . 27109 1 22 . LEU . 27109 1 23 . PHE . 27109 1 24 . ASP . 27109 1 25 . GLN . 27109 1 26 . PHE . 27109 1 27 . PHE . 27109 1 28 . GLY . 27109 1 29 . GLU . 27109 1 30 . GLY . 27109 1 31 . LEU . 27109 1 32 . PHE . 27109 1 33 . GLU . 27109 1 34 . TYR . 27109 1 35 . ASP . 27109 1 36 . LEU . 27109 1 37 . LEU . 27109 1 38 . PRO . 27109 1 39 . PHE . 27109 1 40 . LEU . 27109 1 41 . SER . 27109 1 42 . SER . 27109 1 43 . THR . 27109 1 44 . ILE . 27109 1 45 . SER . 27109 1 46 . PRO . 27109 1 47 . TYR . 27109 1 48 . TYR . 27109 1 49 . ARG . 27109 1 50 . GLN . 27109 1 51 . SER . 27109 1 52 . LEU . 27109 1 53 . PHE . 27109 1 54 . ARG . 27109 1 55 . THR . 27109 1 56 . VAL . 27109 1 57 . LEU . 27109 1 58 . ASP . 27109 1 59 . SER . 27109 1 60 . GLY . 27109 1 61 . ILE . 27109 1 62 . SER . 27109 1 63 . GLU . 27109 1 64 . VAL . 27109 1 65 . ARG . 27109 1 66 . SER . 27109 1 67 . ASP . 27109 1 68 . ARG . 27109 1 69 . ASP . 27109 1 70 . LYS . 27109 1 71 . PHE . 27109 1 72 . VAL . 27109 1 73 . ILE . 27109 1 74 . PHE . 27109 1 75 . LEU . 27109 1 76 . ASP . 27109 1 77 . VAL . 27109 1 78 . LYS . 27109 1 79 . HIS . 27109 1 80 . PHE . 27109 1 81 . SER . 27109 1 82 . PRO . 27109 1 83 . GLU . 27109 1 84 . ASP . 27109 1 85 . LEU . 27109 1 86 . THR . 27109 1 87 . VAL . 27109 1 88 . LYS . 27109 1 89 . VAL . 27109 1 90 . GLN . 27109 1 91 . ASP . 27109 1 92 . ASP . 27109 1 93 . PHE . 27109 1 94 . VAL . 27109 1 95 . GLU . 27109 1 96 . ILE . 27109 1 97 . HIS . 27109 1 98 . GLY . 27109 1 99 . LYS . 27109 1 100 . HIS . 27109 1 101 . ASN . 27109 1 102 . GLU . 27109 1 103 . ARG . 27109 1 104 . GLN . 27109 1 105 . ASP . 27109 1 106 . ASP . 27109 1 107 . HIS . 27109 1 108 . GLY . 27109 1 109 . TYR . 27109 1 110 . ILE . 27109 1 111 . SER . 27109 1 112 . ARG . 27109 1 113 . GLU . 27109 1 114 . PHE . 27109 1 115 . HIS . 27109 1 116 . ARG . 27109 1 117 . ARG . 27109 1 118 . TYR . 27109 1 119 . ARG . 27109 1 120 . LEU . 27109 1 121 . PRO . 27109 1 122 . SER . 27109 1 123 . ASN . 27109 1 124 . VAL . 27109 1 125 . ASP . 27109 1 126 . GLN . 27109 1 127 . SER . 27109 1 128 . ALA . 27109 1 129 . LEU . 27109 1 130 . SER . 27109 1 131 . CYS . 27109 1 132 . SER . 27109 1 133 . LEU . 27109 1 134 . SER . 27109 1 135 . ALA . 27109 1 136 . ASP . 27109 1 137 . GLY . 27109 1 138 . MET . 27109 1 139 . LEU . 27109 1 140 . THR . 27109 1 141 . PHE . 27109 1 142 . CYS . 27109 1 143 . GLY . 27109 1 144 . PRO . 27109 1 145 . LYS . 27109 1 146 . ILE . 27109 1 147 . GLN . 27109 1 148 . THR . 27109 1 149 . GLY . 27109 1 150 . LEU . 27109 1 151 . ASP . 27109 1 152 . ALA . 27109 1 153 . THR . 27109 1 154 . HIS . 27109 1 155 . ALA . 27109 1 156 . GLU . 27109 1 157 . ARG . 27109 1 158 . ALA . 27109 1 159 . ILE . 27109 1 160 . PRO . 27109 1 161 . VAL . 27109 1 162 . SER . 27109 1 163 . ARG . 27109 1 164 . GLU . 27109 1 165 . GLU . 27109 1 166 . LYS . 27109 1 167 . PRO . 27109 1 168 . THR . 27109 1 169 . SER . 27109 1 170 . ALA . 27109 1 171 . PRO . 27109 1 172 . SER . 27109 1 173 . SER . 27109 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 27109 1 . ASP 2 2 27109 1 . VAL 3 3 27109 1 . THR 4 4 27109 1 . ILE 5 5 27109 1 . GLN 6 6 27109 1 . HIS 7 7 27109 1 . PRO 8 8 27109 1 . TRP 9 9 27109 1 . PHE 10 10 27109 1 . LYS 11 11 27109 1 . ARG 12 12 27109 1 . THR 13 13 27109 1 . LEU 14 14 27109 1 . GLY 15 15 27109 1 . PRO 16 16 27109 1 . PHE 17 17 27109 1 . TYR 18 18 27109 1 . PRO 19 19 27109 1 . SER 20 20 27109 1 . ARG 21 21 27109 1 . LEU 22 22 27109 1 . PHE 23 23 27109 1 . ASP 24 24 27109 1 . GLN 25 25 27109 1 . PHE 26 26 27109 1 . PHE 27 27 27109 1 . GLY 28 28 27109 1 . GLU 29 29 27109 1 . GLY 30 30 27109 1 . LEU 31 31 27109 1 . PHE 32 32 27109 1 . GLU 33 33 27109 1 . TYR 34 34 27109 1 . ASP 35 35 27109 1 . LEU 36 36 27109 1 . LEU 37 37 27109 1 . PRO 38 38 27109 1 . PHE 39 39 27109 1 . LEU 40 40 27109 1 . SER 41 41 27109 1 . SER 42 42 27109 1 . THR 43 43 27109 1 . ILE 44 44 27109 1 . SER 45 45 27109 1 . PRO 46 46 27109 1 . TYR 47 47 27109 1 . TYR 48 48 27109 1 . ARG 49 49 27109 1 . GLN 50 50 27109 1 . SER 51 51 27109 1 . LEU 52 52 27109 1 . PHE 53 53 27109 1 . ARG 54 54 27109 1 . THR 55 55 27109 1 . VAL 56 56 27109 1 . LEU 57 57 27109 1 . ASP 58 58 27109 1 . SER 59 59 27109 1 . GLY 60 60 27109 1 . ILE 61 61 27109 1 . SER 62 62 27109 1 . GLU 63 63 27109 1 . VAL 64 64 27109 1 . ARG 65 65 27109 1 . SER 66 66 27109 1 . ASP 67 67 27109 1 . ARG 68 68 27109 1 . ASP 69 69 27109 1 . LYS 70 70 27109 1 . PHE 71 71 27109 1 . VAL 72 72 27109 1 . ILE 73 73 27109 1 . PHE 74 74 27109 1 . LEU 75 75 27109 1 . ASP 76 76 27109 1 . VAL 77 77 27109 1 . LYS 78 78 27109 1 . HIS 79 79 27109 1 . PHE 80 80 27109 1 . SER 81 81 27109 1 . PRO 82 82 27109 1 . GLU 83 83 27109 1 . ASP 84 84 27109 1 . LEU 85 85 27109 1 . THR 86 86 27109 1 . VAL 87 87 27109 1 . LYS 88 88 27109 1 . VAL 89 89 27109 1 . GLN 90 90 27109 1 . ASP 91 91 27109 1 . ASP 92 92 27109 1 . PHE 93 93 27109 1 . VAL 94 94 27109 1 . GLU 95 95 27109 1 . ILE 96 96 27109 1 . HIS 97 97 27109 1 . GLY 98 98 27109 1 . LYS 99 99 27109 1 . HIS 100 100 27109 1 . ASN 101 101 27109 1 . GLU 102 102 27109 1 . ARG 103 103 27109 1 . GLN 104 104 27109 1 . ASP 105 105 27109 1 . ASP 106 106 27109 1 . HIS 107 107 27109 1 . GLY 108 108 27109 1 . TYR 109 109 27109 1 . ILE 110 110 27109 1 . SER 111 111 27109 1 . ARG 112 112 27109 1 . GLU 113 113 27109 1 . PHE 114 114 27109 1 . HIS 115 115 27109 1 . ARG 116 116 27109 1 . ARG 117 117 27109 1 . TYR 118 118 27109 1 . ARG 119 119 27109 1 . LEU 120 120 27109 1 . PRO 121 121 27109 1 . SER 122 122 27109 1 . ASN 123 123 27109 1 . VAL 124 124 27109 1 . ASP 125 125 27109 1 . GLN 126 126 27109 1 . SER 127 127 27109 1 . ALA 128 128 27109 1 . LEU 129 129 27109 1 . SER 130 130 27109 1 . CYS 131 131 27109 1 . SER 132 132 27109 1 . LEU 133 133 27109 1 . SER 134 134 27109 1 . ALA 135 135 27109 1 . ASP 136 136 27109 1 . GLY 137 137 27109 1 . MET 138 138 27109 1 . LEU 139 139 27109 1 . THR 140 140 27109 1 . PHE 141 141 27109 1 . CYS 142 142 27109 1 . GLY 143 143 27109 1 . PRO 144 144 27109 1 . LYS 145 145 27109 1 . ILE 146 146 27109 1 . GLN 147 147 27109 1 . THR 148 148 27109 1 . GLY 149 149 27109 1 . LEU 150 150 27109 1 . ASP 151 151 27109 1 . ALA 152 152 27109 1 . THR 153 153 27109 1 . HIS 154 154 27109 1 . ALA 155 155 27109 1 . GLU 156 156 27109 1 . ARG 157 157 27109 1 . ALA 158 158 27109 1 . ILE 159 159 27109 1 . PRO 160 160 27109 1 . VAL 161 161 27109 1 . SER 162 162 27109 1 . ARG 163 163 27109 1 . GLU 164 164 27109 1 . GLU 165 165 27109 1 . LYS 166 166 27109 1 . PRO 167 167 27109 1 . THR 168 168 27109 1 . SER 169 169 27109 1 . ALA 170 170 27109 1 . PRO 171 171 27109 1 . SER 172 172 27109 1 . SER 173 173 27109 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27109 _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 $alphaA-crystallin_or_HspB1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27109 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27109 _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 $alphaA-crystallin_or_HspB1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28b+ . . . 27109 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27109 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'alphaA-crystallin (or HspB1)' '[U-100% 13C; U-100% 15N]' . . 1 $alphaA-crystallin_or_HspB1 . . 3 . . mM . . . . 27109 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 27109 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 27109 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 27109 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 27109 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 7.4 . pH 27109 1 pressure 1 . atm 27109 1 temperature 300 . K 27109 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27109 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27109 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27109 1 . processing 27109 1 stop_ save_ save_NMR-STAR _Software.Sf_category software _Software.Sf_framecode NMR-STAR _Software.Entry_ID 27109 _Software.ID 2 _Software.Type . _Software.Name NMR-STAR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27109 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27109 2 . 'peak picking' 27109 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27109 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27109 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 950 . . . 27109 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27109 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27109 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27109 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27109 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27109 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27109 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27109 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27109 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27109 1 9 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27109 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27109 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 H 1 DSS 'methyl protons' . . . . ppm -0.075 internal direct 1.000000000 . . . . . 27109 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27109 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27109 1 2 '2D 1H-13C HSQC' . . . 27109 1 3 '3D CBCA(CO)NH' . . . 27109 1 4 '3D HNCO' . . . 27109 1 5 '3D HNCA' . . . 27109 1 6 '3D HNCACB' . . . 27109 1 7 '3D 1H-15N NOESY' . . . 27109 1 8 '3D H(CCO)NH' . . . 27109 1 9 '3D HNCACO' . . . 27109 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 . 1 149 149 GLY H H 1 8.423 0.000 . 1 . . . . . 149 GLY H . 27109 1 2 . 1 . 1 149 149 GLY HA2 H 1 3.900 0.000 . 1 . . . . . 149 GLY HA2 . 27109 1 3 . 1 . 1 149 149 GLY C C 13 171.590 0.000 . 1 . . . . . 149 GLY C . 27109 1 4 . 1 . 1 149 149 GLY CA C 13 42.795 0.000 . 1 . . . . . 149 GLY CA . 27109 1 5 . 1 . 1 149 149 GLY N N 15 110.798 0.000 . 1 . . . . . 149 GLY N . 27109 1 6 . 1 . 1 150 150 LEU H H 1 8.070 0.000 . 1 . . . . . 150 LEU H . 27109 1 7 . 1 . 1 150 150 LEU HA H 1 4.255 0.000 . 1 . . . . . 150 LEU HA . 27109 1 8 . 1 . 1 150 150 LEU HB2 H 1 1.538 0.000 . 2 . . . . . 150 LEU HB2 . 27109 1 9 . 1 . 1 150 150 LEU HB3 H 1 1.487 0.000 . 2 . . . . . 150 LEU HB3 . 27109 1 10 . 1 . 1 150 150 LEU HG H 1 1.098 0.000 . 1 . . . . . 150 LEU HG . 27109 1 11 . 1 . 1 150 150 LEU HD11 H 1 0.758 0.000 . 2 . . . . . 150 LEU HD11 . 27109 1 12 . 1 . 1 150 150 LEU HD12 H 1 0.758 0.000 . 2 . . . . . 150 LEU HD12 . 27109 1 13 . 1 . 1 150 150 LEU HD13 H 1 0.758 0.000 . 2 . . . . . 150 LEU HD13 . 27109 1 14 . 1 . 1 150 150 LEU HD21 H 1 0.811 0.000 . 2 . . . . . 150 LEU HD21 . 27109 1 15 . 1 . 1 150 150 LEU HD22 H 1 0.811 0.000 . 2 . . . . . 150 LEU HD22 . 27109 1 16 . 1 . 1 150 150 LEU HD23 H 1 0.811 0.000 . 2 . . . . . 150 LEU HD23 . 27109 1 17 . 1 . 1 150 150 LEU C C 13 174.522 0.000 . 1 . . . . . 150 LEU C . 27109 1 18 . 1 . 1 150 150 LEU CA C 13 52.599 0.000 . 1 . . . . . 150 LEU CA . 27109 1 19 . 1 . 1 150 150 LEU CB C 13 39.704 0.004 . 1 . . . . . 150 LEU CB . 27109 1 20 . 1 . 1 150 150 LEU CG C 13 24.297 0.000 . 1 . . . . . 150 LEU CG . 27109 1 21 . 1 . 1 150 150 LEU CD1 C 13 20.669 0.000 . 2 . . . . . 150 LEU CD1 . 27109 1 22 . 1 . 1 150 150 LEU CD2 C 13 22.249 0.000 . 2 . . . . . 150 LEU CD2 . 27109 1 23 . 1 . 1 150 150 LEU N N 15 121.530 0.000 . 1 . . . . . 150 LEU N . 27109 1 24 . 1 . 1 151 151 ASP H H 1 8.296 0.000 . 1 . . . . . 151 ASP H . 27109 1 25 . 1 . 1 151 151 ASP HA H 1 4.483 0.000 . 1 . . . . . 151 ASP HA . 27109 1 26 . 1 . 1 151 151 ASP HB2 H 1 2.598 0.023 . 1 . . . . . 151 ASP HB2 . 27109 1 27 . 1 . 1 151 151 ASP C C 13 173.546 0.000 . 1 . . . . . 151 ASP C . 27109 1 28 . 1 . 1 151 151 ASP CA C 13 51.543 0.000 . 1 . . . . . 151 ASP CA . 27109 1 29 . 1 . 1 151 151 ASP CB C 13 38.423 0.003 . 1 . . . . . 151 ASP CB . 27109 1 30 . 1 . 1 151 151 ASP N N 15 120.728 0.000 . 1 . . . . . 151 ASP N . 27109 1 31 . 1 . 1 152 152 ALA H H 1 8.188 0.000 . 1 . . . . . 152 ALA H . 27109 1 32 . 1 . 1 152 152 ALA HA H 1 4.237 0.000 . 1 . . . . . 152 ALA HA . 27109 1 33 . 1 . 1 152 152 ALA HB1 H 1 1.309 0.000 . 1 . . . . . 152 ALA HB1 . 27109 1 34 . 1 . 1 152 152 ALA HB2 H 1 1.309 0.000 . 1 . . . . . 152 ALA HB2 . 27109 1 35 . 1 . 1 152 152 ALA HB3 H 1 1.309 0.000 . 1 . . . . . 152 ALA HB3 . 27109 1 36 . 1 . 1 152 152 ALA C C 13 175.518 0.000 . 1 . . . . . 152 ALA C . 27109 1 37 . 1 . 1 152 152 ALA CA C 13 50.277 0.000 . 1 . . . . . 152 ALA CA . 27109 1 38 . 1 . 1 152 152 ALA CB C 13 16.460 0.000 . 1 . . . . . 152 ALA CB . 27109 1 39 . 1 . 1 152 152 ALA N N 15 124.490 0.000 . 1 . . . . . 152 ALA N . 27109 1 40 . 1 . 1 153 153 THR H H 1 8.079 0.000 . 1 . . . . . 153 THR H . 27109 1 41 . 1 . 1 153 153 THR HA H 1 4.139 0.000 . 1 . . . . . 153 THR HA . 27109 1 42 . 1 . 1 153 153 THR HB H 1 4.100 0.000 . 1 . . . . . 153 THR HB . 27109 1 43 . 1 . 1 153 153 THR HG21 H 1 1.083 0.000 . 1 . . . . . 153 THR HG1 . 27109 1 44 . 1 . 1 153 153 THR HG22 H 1 1.083 0.000 . 1 . . . . . 153 THR HG1 . 27109 1 45 . 1 . 1 153 153 THR HG23 H 1 1.083 0.000 . 1 . . . . . 153 THR HG1 . 27109 1 46 . 1 . 1 153 153 THR C C 13 172.113 0.000 . 1 . . . . . 153 THR C . 27109 1 47 . 1 . 1 153 153 THR CA C 13 59.949 0.000 . 1 . . . . . 153 THR CA . 27109 1 48 . 1 . 1 153 153 THR CB C 13 66.932 0.000 . 1 . . . . . 153 THR CB . 27109 1 49 . 1 . 1 153 153 THR CG2 C 13 18.935 0.000 . 1 . . . . . 153 THR CG2 . 27109 1 50 . 1 . 1 153 153 THR N N 15 112.134 0.000 . 1 . . . . . 153 THR N . 27109 1 51 . 1 . 1 154 154 HIS H H 1 8.090 0.000 . 1 . . . . . 154 HIS H . 27109 1 52 . 1 . 1 154 154 HIS HA H 1 4.516 0.000 . 1 . . . . . 154 HIS HA . 27109 1 53 . 1 . 1 154 154 HIS HB2 H 1 3.120 0.000 . 2 . . . . . 154 HIS HB2 . 27109 1 54 . 1 . 1 154 154 HIS HB3 H 1 3.004 0.000 . 2 . . . . . 154 HIS HB3 . 27109 1 55 . 1 . 1 154 154 HIS C C 13 172.373 0.000 . 1 . . . . . 154 HIS C . 27109 1 56 . 1 . 1 154 154 HIS CA C 13 53.653 0.000 . 1 . . . . . 154 HIS CA . 27109 1 57 . 1 . 1 154 154 HIS CB C 13 27.500 0.000 . 1 . . . . . 154 HIS CB . 27109 1 58 . 1 . 1 154 154 HIS N N 15 120.933 0.000 . 1 . . . . . 154 HIS N . 27109 1 59 . 1 . 1 155 155 ALA H H 1 8.059 0.000 . 1 . . . . . 155 ALA H . 27109 1 60 . 1 . 1 155 155 ALA HA H 1 4.196 0.000 . 1 . . . . . 155 ALA HA . 27109 1 61 . 1 . 1 155 155 ALA HB1 H 1 1.291 0.000 . 1 . . . . . 155 ALA HB1 . 27109 1 62 . 1 . 1 155 155 ALA HB2 H 1 1.291 0.000 . 1 . . . . . 155 ALA HB2 . 27109 1 63 . 1 . 1 155 155 ALA HB3 H 1 1.291 0.000 . 1 . . . . . 155 ALA HB3 . 27109 1 64 . 1 . 1 155 155 ALA C C 13 175.079 0.000 . 1 . . . . . 155 ALA C . 27109 1 65 . 1 . 1 155 155 ALA CA C 13 50.111 0.000 . 1 . . . . . 155 ALA CA . 27109 1 66 . 1 . 1 155 155 ALA CB C 13 16.570 0.000 . 1 . . . . . 155 ALA CB . 27109 1 67 . 1 . 1 155 155 ALA N N 15 124.629 0.000 . 1 . . . . . 155 ALA N . 27109 1 68 . 1 . 1 156 156 GLU H H 1 8.365 0.000 . 1 . . . . . 156 GLU H . 27109 1 69 . 1 . 1 156 156 GLU HA H 1 4.163 0.000 . 1 . . . . . 156 GLU HA . 27109 1 70 . 1 . 1 156 156 GLU HB2 H 1 1.887 0.000 . 1 . . . . . 156 GLU HB2 . 27109 1 71 . 1 . 1 156 156 GLU HG2 H 1 2.209 0.000 . 1 . . . . . 156 GLU HG2 . 27109 1 72 . 1 . 1 156 156 GLU C C 13 173.841 0.000 . 1 . . . . . 156 GLU C . 27109 1 73 . 1 . 1 156 156 GLU CA C 13 54.041 0.000 . 1 . . . . . 156 GLU CA . 27109 1 74 . 1 . 1 156 156 GLU CB C 13 27.404 0.000 . 1 . . . . . 156 GLU CB . 27109 1 75 . 1 . 1 156 156 GLU CG C 13 33.497 0.000 . 1 . . . . . 156 GLU CG . 27109 1 76 . 1 . 1 156 156 GLU N N 15 119.921 0.000 . 1 . . . . . 156 GLU N . 27109 1 77 . 1 . 1 157 157 ARG H H 1 8.139 0.000 . 1 . . . . . 157 ARG H . 27109 1 78 . 1 . 1 157 157 ARG HA H 1 4.239 0.000 . 1 . . . . . 157 ARG HA . 27109 1 79 . 1 . 1 157 157 ARG HB2 H 1 1.793 0.000 . 1 . . . . . 157 ARG HB2 . 27109 1 80 . 1 . 1 157 157 ARG HG2 H 1 1.547 0.000 . 1 . . . . . 157 ARG HG2 . 27109 1 81 . 1 . 1 157 157 ARG HD2 H 1 3.116 0.000 . 1 . . . . . 157 ARG HD2 . 27109 1 82 . 1 . 1 157 157 ARG C C 13 173.007 0.000 . 1 . . . . . 157 ARG C . 27109 1 83 . 1 . 1 157 157 ARG CA C 13 53.207 0.000 . 1 . . . . . 157 ARG CA . 27109 1 84 . 1 . 1 157 157 ARG CB C 13 28.202 0.000 . 1 . . . . . 157 ARG CB . 27109 1 85 . 1 . 1 157 157 ARG CG C 13 24.373 0.000 . 1 . . . . . 157 ARG CG . 27109 1 86 . 1 . 1 157 157 ARG CD C 13 40.664 0.000 . 1 . . . . . 157 ARG CD . 27109 1 87 . 1 . 1 157 157 ARG N N 15 121.609 0.000 . 1 . . . . . 157 ARG N . 27109 1 88 . 1 . 1 158 158 ALA H H 1 8.162 0.000 . 1 . . . . . 158 ALA H . 27109 1 89 . 1 . 1 158 158 ALA HA H 1 4.247 0.000 . 1 . . . . . 158 ALA HA . 27109 1 90 . 1 . 1 158 158 ALA HB1 H 1 1.269 0.000 . 1 . . . . . 158 ALA HB1 . 27109 1 91 . 1 . 1 158 158 ALA HB2 H 1 1.269 0.000 . 1 . . . . . 158 ALA HB2 . 27109 1 92 . 1 . 1 158 158 ALA HB3 H 1 1.269 0.000 . 1 . . . . . 158 ALA HB3 . 27109 1 93 . 1 . 1 158 158 ALA C C 13 174.558 0.000 . 1 . . . . . 158 ALA C . 27109 1 94 . 1 . 1 158 158 ALA CA C 13 49.533 0.000 . 1 . . . . . 158 ALA CA . 27109 1 95 . 1 . 1 158 158 ALA CB C 13 16.508 0.000 . 1 . . . . . 158 ALA CB . 27109 1 96 . 1 . 1 158 158 ALA N N 15 125.276 0.000 . 1 . . . . . 158 ALA N . 27109 1 97 . 1 . 1 159 159 ILE H H 1 8.047 0.000 . 1 . . . . . 159 ILE H . 27109 1 98 . 1 . 1 159 159 ILE HA H 1 4.355 0.000 . 1 . . . . . 159 ILE HA . 27109 1 99 . 1 . 1 159 159 ILE HB H 1 1.773 0.000 . 1 . . . . . 159 ILE HB . 27109 1 100 . 1 . 1 159 159 ILE HG12 H 1 0.808 0.000 . 1 . . . . . 159 ILE HG12 . 27109 1 101 . 1 . 1 159 159 ILE HG21 H 1 0.874 0.000 . 1 . . . . . 159 ILE HG21 . 27109 1 102 . 1 . 1 159 159 ILE HG22 H 1 0.874 0.000 . 1 . . . . . 159 ILE HG22 . 27109 1 103 . 1 . 1 159 159 ILE HG23 H 1 0.874 0.000 . 1 . . . . . 159 ILE HG23 . 27109 1 104 . 1 . 1 159 159 ILE HD11 H 1 0.785 0.000 . 1 . . . . . 159 ILE HD11 . 27109 1 105 . 1 . 1 159 159 ILE HD12 H 1 0.785 0.000 . 1 . . . . . 159 ILE HD12 . 27109 1 106 . 1 . 1 159 159 ILE HD13 H 1 0.785 0.000 . 1 . . . . . 159 ILE HD13 . 27109 1 107 . 1 . 1 159 159 ILE C C 13 171.948 0.000 . 1 . . . . . 159 ILE C . 27109 1 108 . 1 . 1 159 159 ILE CA C 13 55.893 0.000 . 1 . . . . . 159 ILE CA . 27109 1 109 . 1 . 1 159 159 ILE CB C 13 35.935 0.000 . 1 . . . . . 159 ILE CB . 27109 1 110 . 1 . 1 159 159 ILE CG1 C 13 14.735 0.000 . 1 . . . . . 159 ILE CG1 . 27109 1 111 . 1 . 1 159 159 ILE CG2 C 13 14.312 0.000 . 1 . . . . . 159 ILE CG2 . 27109 1 112 . 1 . 1 159 159 ILE CD1 C 13 10.018 0.000 . 1 . . . . . 159 ILE CD1 . 27109 1 113 . 1 . 1 159 159 ILE N N 15 122.171 0.000 . 1 . . . . . 159 ILE N . 27109 1 114 . 1 . 1 161 161 VAL H H 1 8.150 0.000 . 1 . . . . . 161 VAL H . 27109 1 115 . 1 . 1 161 161 VAL HA H 1 4.023 0.000 . 1 . . . . . 161 VAL HA . 27109 1 116 . 1 . 1 161 161 VAL HB H 1 1.979 0.000 . 1 . . . . . 161 VAL HB . 27109 1 117 . 1 . 1 161 161 VAL HG11 H 1 0.892 0.000 . 2 . . . . . 161 VAL HG11 . 27109 1 118 . 1 . 1 161 161 VAL HG12 H 1 0.892 0.000 . 2 . . . . . 161 VAL HG12 . 27109 1 119 . 1 . 1 161 161 VAL HG13 H 1 0.892 0.000 . 2 . . . . . 161 VAL HG13 . 27109 1 120 . 1 . 1 161 161 VAL HG21 H 1 0.876 0.000 . 2 . . . . . 161 VAL HG21 . 27109 1 121 . 1 . 1 161 161 VAL HG22 H 1 0.876 0.000 . 2 . . . . . 161 VAL HG22 . 27109 1 122 . 1 . 1 161 161 VAL HG23 H 1 0.876 0.000 . 2 . . . . . 161 VAL HG23 . 27109 1 123 . 1 . 1 161 161 VAL C C 13 173.586 0.000 . 1 . . . . . 161 VAL C . 27109 1 124 . 1 . 1 161 161 VAL CA C 13 59.566 0.000 . 1 . . . . . 161 VAL CA . 27109 1 125 . 1 . 1 161 161 VAL CB C 13 30.181 0.000 . 1 . . . . . 161 VAL CB . 27109 1 126 . 1 . 1 161 161 VAL N N 15 120.523 0.000 . 1 . . . . . 161 VAL N . 27109 1 127 . 1 . 1 162 162 SER H H 1 8.320 0.000 . 1 . . . . . 162 SER H . 27109 1 128 . 1 . 1 162 162 SER HA H 1 4.397 0.000 . 1 . . . . . 162 SER HA . 27109 1 129 . 1 . 1 162 162 SER HB2 H 1 3.806 0.000 . 1 . . . . . 162 SER HB2 . 27109 1 130 . 1 . 1 162 162 SER C C 13 171.720 0.000 . 1 . . . . . 162 SER C . 27109 1 131 . 1 . 1 162 162 SER CA C 13 55.367 0.000 . 1 . . . . . 162 SER CA . 27109 1 132 . 1 . 1 162 162 SER CB C 13 61.300 0.000 . 1 . . . . . 162 SER CB . 27109 1 133 . 1 . 1 162 162 SER N N 15 119.611 0.000 . 1 . . . . . 162 SER N . 27109 1 134 . 1 . 1 163 163 ARG H H 1 8.407 0.000 . 1 . . . . . 163 ARG H . 27109 1 135 . 1 . 1 163 163 ARG HA H 1 4.299 0.000 . 1 . . . . . 163 ARG HA . 27109 1 136 . 1 . 1 163 163 ARG HB2 H 1 1.674 0.000 . 1 . . . . . 163 ARG HB2 . 27109 1 137 . 1 . 1 163 163 ARG HG2 H 1 1.448 0.000 . 1 . . . . . 163 ARG HG2 . 27109 1 138 . 1 . 1 163 163 ARG HD2 H 1 3.116 0.000 . 1 . . . . . 163 ARG HD2 . 27109 1 139 . 1 . 1 163 163 ARG C C 13 173.277 0.000 . 1 . . . . . 163 ARG C . 27109 1 140 . 1 . 1 163 163 ARG CA C 13 53.281 0.000 . 1 . . . . . 163 ARG CA . 27109 1 141 . 1 . 1 163 163 ARG CB C 13 28.205 0.000 . 1 . . . . . 163 ARG CB . 27109 1 142 . 1 . 1 163 163 ARG CG C 13 24.295 0.000 . 1 . . . . . 163 ARG CG . 27109 1 143 . 1 . 1 163 163 ARG CD C 13 40.566 0.000 . 1 . . . . . 163 ARG CD . 27109 1 144 . 1 . 1 163 163 ARG N N 15 123.635 0.000 . 1 . . . . . 163 ARG N . 27109 1 145 . 1 . 1 164 164 GLU H H 1 8.329 0.000 . 1 . . . . . 164 GLU H . 27109 1 146 . 1 . 1 164 164 GLU HA H 1 4.209 0.000 . 1 . . . . . 164 GLU HA . 27109 1 147 . 1 . 1 164 164 GLU HB2 H 1 1.827 0.000 . 1 . . . . . 164 GLU HB2 . 27109 1 148 . 1 . 1 164 164 GLU HG2 H 1 2.137 0.000 . 1 . . . . . 164 GLU HG2 . 27109 1 149 . 1 . 1 164 164 GLU C C 13 173.408 0.000 . 1 . . . . . 164 GLU C . 27109 1 150 . 1 . 1 164 164 GLU CA C 13 53.628 0.000 . 1 . . . . . 164 GLU CA . 27109 1 151 . 1 . 1 164 164 GLU CB C 13 27.735 0.000 . 1 . . . . . 164 GLU CB . 27109 1 152 . 1 . 1 164 164 GLU CG C 13 33.498 0.000 . 1 . . . . . 164 GLU CG . 27109 1 153 . 1 . 1 164 164 GLU N N 15 122.025 0.000 . 1 . . . . . 164 GLU N . 27109 1 154 . 1 . 1 165 165 GLU H H 1 8.383 0.000 . 1 . . . . . 165 GLU H . 27109 1 155 . 1 . 1 165 165 GLU HA H 1 4.210 0.000 . 1 . . . . . 165 GLU HA . 27109 1 156 . 1 . 1 165 165 GLU HB2 H 1 1.938 0.000 . 1 . . . . . 165 GLU HB2 . 27109 1 157 . 1 . 1 165 165 GLU HG2 H 1 2.176 0.000 . 1 . . . . . 165 GLU HG2 . 27109 1 158 . 1 . 1 165 165 GLU C C 13 173.383 0.000 . 1 . . . . . 165 GLU C . 27109 1 159 . 1 . 1 165 165 GLU CA C 13 53.545 0.000 . 1 . . . . . 165 GLU CA . 27109 1 160 . 1 . 1 165 165 GLU CB C 13 27.735 0.000 . 1 . . . . . 165 GLU CB . 27109 1 161 . 1 . 1 165 165 GLU CG C 13 33.536 0.000 . 1 . . . . . 165 GLU CG . 27109 1 162 . 1 . 1 165 165 GLU N N 15 123.113 0.000 . 1 . . . . . 165 GLU N . 27109 1 163 . 1 . 1 166 166 LYS H H 1 8.325 0.000 . 1 . . . . . 166 LYS H . 27109 1 164 . 1 . 1 166 166 LYS HA H 1 4.552 0.000 . 1 . . . . . 166 LYS HA . 27109 1 165 . 1 . 1 166 166 LYS HB2 H 1 1.648 0.000 . 2 . . . . . 166 LYS HB2 . 27109 1 166 . 1 . 1 166 166 LYS HB3 H 1 1.742 0.000 . 2 . . . . . 166 LYS HB3 . 27109 1 167 . 1 . 1 166 166 LYS HG2 H 1 1.394 0.000 . 2 . . . . . 166 LYS HG2 . 27109 1 168 . 1 . 1 166 166 LYS HG3 H 1 1.371 0.000 . 2 . . . . . 166 LYS HG3 . 27109 1 169 . 1 . 1 166 166 LYS C C 13 171.660 0.000 . 1 . . . . . 166 LYS C . 27109 1 170 . 1 . 1 166 166 LYS CA C 13 51.327 0.000 . 1 . . . . . 166 LYS CA . 27109 1 171 . 1 . 1 166 166 LYS CB C 13 29.854 0.000 . 1 . . . . . 166 LYS CB . 27109 1 172 . 1 . 1 166 166 LYS CG C 13 21.815 0.000 . 1 . . . . . 166 LYS CG . 27109 1 173 . 1 . 1 166 166 LYS N N 15 123.773 0.000 . 1 . . . . . 166 LYS N . 27109 1 174 . 1 . 1 168 168 THR H H 1 8.283 0.000 . 1 . . . . . 168 THR H . 27109 1 175 . 1 . 1 168 168 THR HA H 1 4.261 0.000 . 1 . . . . . 168 THR HA . 27109 1 176 . 1 . 1 168 168 THR HB H 1 4.164 0.000 . 1 . . . . . 168 THR HB . 27109 1 177 . 1 . 1 168 168 THR HG21 H 1 1.167 0.000 . 1 . . . . . 168 THR HG21 . 27109 1 178 . 1 . 1 168 168 THR HG22 H 1 1.167 0.000 . 1 . . . . . 168 THR HG22 . 27109 1 179 . 1 . 1 168 168 THR HG23 H 1 1.167 0.000 . 1 . . . . . 168 THR HG23 . 27109 1 180 . 1 . 1 168 168 THR C C 13 171.866 0.000 . 1 . . . . . 168 THR C . 27109 1 181 . 1 . 1 168 168 THR CA C 13 59.251 0.000 . 1 . . . . . 168 THR CA . 27109 1 182 . 1 . 1 168 168 THR CB C 13 67.142 0.000 . 1 . . . . . 168 THR CB . 27109 1 183 . 1 . 1 168 168 THR CG2 C 13 18.760 0.000 . 1 . . . . . 168 THR CG2 . 27109 1 184 . 1 . 1 168 168 THR N N 15 114.742 0.000 . 1 . . . . . 168 THR N . 27109 1 185 . 1 . 1 169 169 SER H H 1 8.171 0.000 . 1 . . . . . 169 SER H . 27109 1 186 . 1 . 1 169 169 SER HA H 1 4.398 0.000 . 1 . . . . . 169 SER HA . 27109 1 187 . 1 . 1 169 169 SER HB2 H 1 3.771 0.000 . 1 . . . . . 169 SER HB2 . 27109 1 188 . 1 . 1 169 169 SER C C 13 170.897 0.005 . 1 . . . . . 169 SER C . 27109 1 189 . 1 . 1 169 169 SER CA C 13 55.303 0.000 . 1 . . . . . 169 SER CA . 27109 1 190 . 1 . 1 169 169 SER CB C 13 61.300 0.000 . 1 . . . . . 169 SER CB . 27109 1 191 . 1 . 1 169 169 SER N N 15 117.914 0.000 . 1 . . . . . 169 SER N . 27109 1 192 . 1 . 1 170 170 ALA H H 1 8.261 0.000 . 1 . . . . . 170 ALA H . 27109 1 193 . 1 . 1 170 170 ALA HA H 1 4.548 0.000 . 1 . . . . . 170 ALA HA . 27109 1 194 . 1 . 1 170 170 ALA HB1 H 1 1.288 0.000 . 1 . . . . . 170 ALA HB1 . 27109 1 195 . 1 . 1 170 170 ALA HB2 H 1 1.288 0.000 . 1 . . . . . 170 ALA HB2 . 27109 1 196 . 1 . 1 170 170 ALA HB3 H 1 1.288 0.000 . 1 . . . . . 170 ALA HB3 . 27109 1 197 . 1 . 1 170 170 ALA C C 13 172.716 0.000 . 1 . . . . . 170 ALA C . 27109 1 198 . 1 . 1 170 170 ALA CA C 13 47.814 0.000 . 1 . . . . . 170 ALA CA . 27109 1 199 . 1 . 1 170 170 ALA CB C 13 15.484 0.000 . 1 . . . . . 170 ALA CB . 27109 1 200 . 1 . 1 170 170 ALA N N 15 127.108 0.000 . 1 . . . . . 170 ALA N . 27109 1 201 . 1 . 1 172 172 SER H H 1 8.405 0.000 . 1 . . . . . 172 SER H . 27109 1 202 . 1 . 1 172 172 SER HA H 1 4.396 0.000 . 1 . . . . . 172 SER HA . 27109 1 203 . 1 . 1 172 172 SER HB2 H 1 3.851 0.000 . 1 . . . . . 172 SER HB2 . 27109 1 204 . 1 . 1 172 172 SER C C 13 171.072 0.000 . 1 . . . . . 172 SER C . 27109 1 205 . 1 . 1 172 172 SER CA C 13 55.596 0.000 . 1 . . . . . 172 SER CA . 27109 1 206 . 1 . 1 172 172 SER CB C 13 61.243 0.000 . 1 . . . . . 172 SER CB . 27109 1 207 . 1 . 1 172 172 SER N N 15 116.550 0.000 . 1 . . . . . 172 SER N . 27109 1 208 . 1 . 1 173 173 SER H H 1 7.903 0.001 . 1 . . . . . 173 SER H . 27109 1 209 . 1 . 1 173 173 SER HA H 1 4.198 0.000 . 1 . . . . . 173 SER HA . 27109 1 210 . 1 . 1 173 173 SER HB2 H 1 3.783 0.000 . 1 . . . . . 173 SER HB2 . 27109 1 211 . 1 . 1 173 173 SER C C 13 175.826 0.000 . 1 . . . . . 173 SER C . 27109 1 212 . 1 . 1 173 173 SER CA C 13 57.268 0.000 . 1 . . . . . 173 SER CA . 27109 1 213 . 1 . 1 173 173 SER CB C 13 62.130 0.000 . 1 . . . . . 173 SER CB . 27109 1 214 . 1 . 1 173 173 SER N N 15 122.842 0.003 . 1 . . . . . 173 SER N . 27109 1 stop_ save_