data_27039 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27039 _Entry.Title ; Chemical shifts of amorphous-looking aggregates of the P23T mutant of human gamma-D-crystallin formed at pH 7. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-26 _Entry.Accession_date 2017-02-26 _Entry.Last_release_date 2017-02-27 _Entry.Original_release_date 2017-02-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details ; Partial chemical shift assignments of amorphous-looking aggregates of the P23T mutant of human gamma-D-crystallin formed at pH 7. Measurements performed by magic-angle-spinning solid-state NMR. ; _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 Jennifer Boatz . C. . . 27039 2 Matthew Whitley . J. . . 27039 3 Mingyue Li . . . . 27039 4 Angela Gronenborn . M. . . 27039 5 Patrick 'van der Wel' . C.A. . . 27039 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27039 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27039 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 157 27039 '15N chemical shifts' 39 27039 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 . . 2017-05-17 2017-02-26 update BMRB 'update entry citation' 27039 1 . . 2017-05-02 2017-02-26 original author 'original release' 27039 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16173 'Solution NMR chemical shifts of cataract-causing P23T mutant of HgD crystallin in solution.' 27039 PDB 2KFB 'Solution NMR structure of cataract-causing P23T mutant of HgD crystallin in solution.' 27039 PDB 4JGF 'Crystal structure of cataract-causing P23T mutant of HgD crystallin obtained by X-ray crystallography.' 27039 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 27039 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/NCOMMS15137 _Citation.PubMed_ID 28474685 _Citation.Full_citation . _Citation.Title ; Cataract-associated P23T gamma-D-crystallin retains a native-like fold in amorphous-looking aggregates formed at physiological pH ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat Commun' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 8 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 15137 _Citation.Page_last 15137 _Citation.Year 2017 _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 Jennifer Boatz . C. . . 27039 1 2 Matthew Whitley . J. . . 27039 1 3 Mingyue Li . . . . 27039 1 4 Angela Gronenborn . M. . . 27039 1 5 Patrick 'van der Wel' . C.A. . . 27039 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Magic-angle-spinning NMR' 27039 1 'Solid-state NMR' 27039 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27039 _Assembly.ID 1 _Assembly.Name 'P23T HGD aggregated at pH 7' _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 . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 20616.9178 _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 gDcrystallinP23T 1 $gD_crystallin_P23T A . yes aggregated no no . . . 27039 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Aggregated state formed at neutral pH, with possibly correlations to cataract formation.' 27039 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_gD_crystallin_P23T _Entity.Sf_category entity _Entity.Sf_framecode gD_crystallin_P23T _Entity.Entry_ID 27039 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name gD_crystallin_P23T _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GKITLYEDRGFQGRHYECSS DHTNLQPYLSRCNSARVDSG CWMLYEQPNYSGLQYFLRRG DYADHQQWMGLSDSVRSCRL IPHSGSHRIRLYEREDYRGQ MIEFTEDCSCLQDRFRFNEI HSLNVLEGSWVLYELSNYRG RQYLLMPGDYRRYQDWGATN ARVGSLRRVIDFS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 173 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 20616.9178 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P07320 . 'Gamma-crystallin D - CRYGD' . . . . . . . . . . . . . . 27039 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Eye lens protein' 27039 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 27039 1 2 . LYS . 27039 1 3 . ILE . 27039 1 4 . THR . 27039 1 5 . LEU . 27039 1 6 . TYR . 27039 1 7 . GLU . 27039 1 8 . ASP . 27039 1 9 . ARG . 27039 1 10 . GLY . 27039 1 11 . PHE . 27039 1 12 . GLN . 27039 1 13 . GLY . 27039 1 14 . ARG . 27039 1 15 . HIS . 27039 1 16 . TYR . 27039 1 17 . GLU . 27039 1 18 . CYS . 27039 1 19 . SER . 27039 1 20 . SER . 27039 1 21 . ASP . 27039 1 22 . HIS . 27039 1 23 . THR . 27039 1 24 . ASN . 27039 1 25 . LEU . 27039 1 26 . GLN . 27039 1 27 . PRO . 27039 1 28 . TYR . 27039 1 29 . LEU . 27039 1 30 . SER . 27039 1 31 . ARG . 27039 1 32 . CYS . 27039 1 33 . ASN . 27039 1 34 . SER . 27039 1 35 . ALA . 27039 1 36 . ARG . 27039 1 37 . VAL . 27039 1 38 . ASP . 27039 1 39 . SER . 27039 1 40 . GLY . 27039 1 41 . CYS . 27039 1 42 . TRP . 27039 1 43 . MET . 27039 1 44 . LEU . 27039 1 45 . TYR . 27039 1 46 . GLU . 27039 1 47 . GLN . 27039 1 48 . PRO . 27039 1 49 . ASN . 27039 1 50 . TYR . 27039 1 51 . SER . 27039 1 52 . GLY . 27039 1 53 . LEU . 27039 1 54 . GLN . 27039 1 55 . TYR . 27039 1 56 . PHE . 27039 1 57 . LEU . 27039 1 58 . ARG . 27039 1 59 . ARG . 27039 1 60 . GLY . 27039 1 61 . ASP . 27039 1 62 . TYR . 27039 1 63 . ALA . 27039 1 64 . ASP . 27039 1 65 . HIS . 27039 1 66 . GLN . 27039 1 67 . GLN . 27039 1 68 . TRP . 27039 1 69 . MET . 27039 1 70 . GLY . 27039 1 71 . LEU . 27039 1 72 . SER . 27039 1 73 . ASP . 27039 1 74 . SER . 27039 1 75 . VAL . 27039 1 76 . ARG . 27039 1 77 . SER . 27039 1 78 . CYS . 27039 1 79 . ARG . 27039 1 80 . LEU . 27039 1 81 . ILE . 27039 1 82 . PRO . 27039 1 83 . HIS . 27039 1 84 . SER . 27039 1 85 . GLY . 27039 1 86 . SER . 27039 1 87 . HIS . 27039 1 88 . ARG . 27039 1 89 . ILE . 27039 1 90 . ARG . 27039 1 91 . LEU . 27039 1 92 . TYR . 27039 1 93 . GLU . 27039 1 94 . ARG . 27039 1 95 . GLU . 27039 1 96 . ASP . 27039 1 97 . TYR . 27039 1 98 . ARG . 27039 1 99 . GLY . 27039 1 100 . GLN . 27039 1 101 . MET . 27039 1 102 . ILE . 27039 1 103 . GLU . 27039 1 104 . PHE . 27039 1 105 . THR . 27039 1 106 . GLU . 27039 1 107 . ASP . 27039 1 108 . CYS . 27039 1 109 . SER . 27039 1 110 . CYS . 27039 1 111 . LEU . 27039 1 112 . GLN . 27039 1 113 . ASP . 27039 1 114 . ARG . 27039 1 115 . PHE . 27039 1 116 . ARG . 27039 1 117 . PHE . 27039 1 118 . ASN . 27039 1 119 . GLU . 27039 1 120 . ILE . 27039 1 121 . HIS . 27039 1 122 . SER . 27039 1 123 . LEU . 27039 1 124 . ASN . 27039 1 125 . VAL . 27039 1 126 . LEU . 27039 1 127 . GLU . 27039 1 128 . GLY . 27039 1 129 . SER . 27039 1 130 . TRP . 27039 1 131 . VAL . 27039 1 132 . LEU . 27039 1 133 . TYR . 27039 1 134 . GLU . 27039 1 135 . LEU . 27039 1 136 . SER . 27039 1 137 . ASN . 27039 1 138 . TYR . 27039 1 139 . ARG . 27039 1 140 . GLY . 27039 1 141 . ARG . 27039 1 142 . GLN . 27039 1 143 . TYR . 27039 1 144 . LEU . 27039 1 145 . LEU . 27039 1 146 . MET . 27039 1 147 . PRO . 27039 1 148 . GLY . 27039 1 149 . ASP . 27039 1 150 . TYR . 27039 1 151 . ARG . 27039 1 152 . ARG . 27039 1 153 . TYR . 27039 1 154 . GLN . 27039 1 155 . ASP . 27039 1 156 . TRP . 27039 1 157 . GLY . 27039 1 158 . ALA . 27039 1 159 . THR . 27039 1 160 . ASN . 27039 1 161 . ALA . 27039 1 162 . ARG . 27039 1 163 . VAL . 27039 1 164 . GLY . 27039 1 165 . SER . 27039 1 166 . LEU . 27039 1 167 . ARG . 27039 1 168 . ARG . 27039 1 169 . VAL . 27039 1 170 . ILE . 27039 1 171 . ASP . 27039 1 172 . PHE . 27039 1 173 . SER . 27039 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 . GLY 1 1 27039 1 . LYS 2 2 27039 1 . ILE 3 3 27039 1 . THR 4 4 27039 1 . LEU 5 5 27039 1 . TYR 6 6 27039 1 . GLU 7 7 27039 1 . ASP 8 8 27039 1 . ARG 9 9 27039 1 . GLY 10 10 27039 1 . PHE 11 11 27039 1 . GLN 12 12 27039 1 . GLY 13 13 27039 1 . ARG 14 14 27039 1 . HIS 15 15 27039 1 . TYR 16 16 27039 1 . GLU 17 17 27039 1 . CYS 18 18 27039 1 . SER 19 19 27039 1 . SER 20 20 27039 1 . ASP 21 21 27039 1 . HIS 22 22 27039 1 . THR 23 23 27039 1 . ASN 24 24 27039 1 . LEU 25 25 27039 1 . GLN 26 26 27039 1 . PRO 27 27 27039 1 . TYR 28 28 27039 1 . LEU 29 29 27039 1 . SER 30 30 27039 1 . ARG 31 31 27039 1 . CYS 32 32 27039 1 . ASN 33 33 27039 1 . SER 34 34 27039 1 . ALA 35 35 27039 1 . ARG 36 36 27039 1 . VAL 37 37 27039 1 . ASP 38 38 27039 1 . SER 39 39 27039 1 . GLY 40 40 27039 1 . CYS 41 41 27039 1 . TRP 42 42 27039 1 . MET 43 43 27039 1 . LEU 44 44 27039 1 . TYR 45 45 27039 1 . GLU 46 46 27039 1 . GLN 47 47 27039 1 . PRO 48 48 27039 1 . ASN 49 49 27039 1 . TYR 50 50 27039 1 . SER 51 51 27039 1 . GLY 52 52 27039 1 . LEU 53 53 27039 1 . GLN 54 54 27039 1 . TYR 55 55 27039 1 . PHE 56 56 27039 1 . LEU 57 57 27039 1 . ARG 58 58 27039 1 . ARG 59 59 27039 1 . GLY 60 60 27039 1 . ASP 61 61 27039 1 . TYR 62 62 27039 1 . ALA 63 63 27039 1 . ASP 64 64 27039 1 . HIS 65 65 27039 1 . GLN 66 66 27039 1 . GLN 67 67 27039 1 . TRP 68 68 27039 1 . MET 69 69 27039 1 . GLY 70 70 27039 1 . LEU 71 71 27039 1 . SER 72 72 27039 1 . ASP 73 73 27039 1 . SER 74 74 27039 1 . VAL 75 75 27039 1 . ARG 76 76 27039 1 . SER 77 77 27039 1 . CYS 78 78 27039 1 . ARG 79 79 27039 1 . LEU 80 80 27039 1 . ILE 81 81 27039 1 . PRO 82 82 27039 1 . HIS 83 83 27039 1 . SER 84 84 27039 1 . GLY 85 85 27039 1 . SER 86 86 27039 1 . HIS 87 87 27039 1 . ARG 88 88 27039 1 . ILE 89 89 27039 1 . ARG 90 90 27039 1 . LEU 91 91 27039 1 . TYR 92 92 27039 1 . GLU 93 93 27039 1 . ARG 94 94 27039 1 . GLU 95 95 27039 1 . ASP 96 96 27039 1 . TYR 97 97 27039 1 . ARG 98 98 27039 1 . GLY 99 99 27039 1 . GLN 100 100 27039 1 . MET 101 101 27039 1 . ILE 102 102 27039 1 . GLU 103 103 27039 1 . PHE 104 104 27039 1 . THR 105 105 27039 1 . GLU 106 106 27039 1 . ASP 107 107 27039 1 . CYS 108 108 27039 1 . SER 109 109 27039 1 . CYS 110 110 27039 1 . LEU 111 111 27039 1 . GLN 112 112 27039 1 . ASP 113 113 27039 1 . ARG 114 114 27039 1 . PHE 115 115 27039 1 . ARG 116 116 27039 1 . PHE 117 117 27039 1 . ASN 118 118 27039 1 . GLU 119 119 27039 1 . ILE 120 120 27039 1 . HIS 121 121 27039 1 . SER 122 122 27039 1 . LEU 123 123 27039 1 . ASN 124 124 27039 1 . VAL 125 125 27039 1 . LEU 126 126 27039 1 . GLU 127 127 27039 1 . GLY 128 128 27039 1 . SER 129 129 27039 1 . TRP 130 130 27039 1 . VAL 131 131 27039 1 . LEU 132 132 27039 1 . TYR 133 133 27039 1 . GLU 134 134 27039 1 . LEU 135 135 27039 1 . SER 136 136 27039 1 . ASN 137 137 27039 1 . TYR 138 138 27039 1 . ARG 139 139 27039 1 . GLY 140 140 27039 1 . ARG 141 141 27039 1 . GLN 142 142 27039 1 . TYR 143 143 27039 1 . LEU 144 144 27039 1 . LEU 145 145 27039 1 . MET 146 146 27039 1 . PRO 147 147 27039 1 . GLY 148 148 27039 1 . ASP 149 149 27039 1 . TYR 150 150 27039 1 . ARG 151 151 27039 1 . ARG 152 152 27039 1 . TYR 153 153 27039 1 . GLN 154 154 27039 1 . ASP 155 155 27039 1 . TRP 156 156 27039 1 . GLY 157 157 27039 1 . ALA 158 158 27039 1 . THR 159 159 27039 1 . ASN 160 160 27039 1 . ALA 161 161 27039 1 . ARG 162 162 27039 1 . VAL 163 163 27039 1 . GLY 164 164 27039 1 . SER 165 165 27039 1 . LEU 166 166 27039 1 . ARG 167 167 27039 1 . ARG 168 168 27039 1 . VAL 169 169 27039 1 . ILE 170 170 27039 1 . ASP 171 171 27039 1 . PHE 172 172 27039 1 . SER 173 173 27039 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 27039 _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 $gD_crystallin_P23T . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . CRYGD . 27039 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 27039 _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 $gD_crystallin_P23T . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET14b . . . 27039 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_gDcrytallinP23T _Sample.Sf_category sample _Sample.Sf_framecode gDcrytallinP23T _Sample.Entry_ID 27039 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'Amorphous-looking aggregates (by EM) formed at pH 7' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'H2O buffer' _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 'gD crystallin P23T' '[U-99% 13C; U-99% 15N]' . . 1 $gD_crystallin_P23T . . . . . mg . . . . 27039 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 27039 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; Amorphous-looking aggregates (based on TEM) formed at pH 7 in 100 mM sodium phosphate buffer containing 5 mM dithiothreitol and 0.02% (wt/vol) sodium azide. ; 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 . pH 27039 1 pressure 1 . atm 27039 1 temperature 298 . K 27039 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 27039 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 27039 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27039 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27039 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27039 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27039 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 27039 _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 '3D NCACX' no . . . . . . . . . . 1 $gDcrytallinP23T isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27039 1 2 '3D NCOCX' no . . . . . . . . . . 1 $gDcrytallinP23T isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27039 1 3 '2D DARR' no . . . . . . . . . . 1 $gDcrytallinP23T isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27039 1 4 '2D NCACX' no . . . . . . . . . . 1 $gDcrytallinP23T isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27039 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 27039 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27039 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27039 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 27039 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _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 '3D NCACX' . . isotropic 27039 1 2 '3D NCOCX' . . isotropic 27039 1 3 '2D DARR' . . isotropic 27039 1 4 '2D NCACX' . . isotropic 27039 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 $CcpNmr_Analysis . . 27039 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY C C 13 169.5 0.4 . 1 . . . . 1 GLY C . 27039 1 2 . 1 1 1 1 GLY CA C 13 43.6 0.4 . 1 . . . . 1 GLY CA . 27039 1 3 . 1 1 2 2 LYS C C 13 172.9 0.4 . 1 . . . . 2 LYS C . 27039 1 4 . 1 1 2 2 LYS CA C 13 57.8 0.4 . 1 . . . . 2 LYS CA . 27039 1 5 . 1 1 2 2 LYS CB C 13 35.7 0.4 . 1 . . . . 2 LYS CB . 27039 1 6 . 1 1 2 2 LYS CG C 13 24.6 0.4 . 1 . . . . 2 LYS CG . 27039 1 7 . 1 1 2 2 LYS CD C 13 26.6 0.4 . 1 . . . . 2 LYS CD . 27039 1 8 . 1 1 2 2 LYS CE C 13 42.1 0.4 . 1 . . . . 2 LYS CE . 27039 1 9 . 1 1 2 2 LYS N N 15 124.4 0.5 . 1 . . . . 2 LYS N . 27039 1 10 . 1 1 3 3 ILE C C 13 171.5 0.4 . 1 . . . . 3 ILE C . 27039 1 11 . 1 1 3 3 ILE CA C 13 58.9 0.4 . 1 . . . . 3 ILE CA . 27039 1 12 . 1 1 3 3 ILE CB C 13 41.3 0.4 . 1 . . . . 3 ILE CB . 27039 1 13 . 1 1 3 3 ILE CG1 C 13 28.5 0.4 . 1 . . . . 3 ILE CG1 . 27039 1 14 . 1 1 3 3 ILE CG2 C 13 15.3 0.4 . 1 . . . . 3 ILE CG2 . 27039 1 15 . 1 1 3 3 ILE CD1 C 13 12.9 0.4 . 1 . . . . 3 ILE CD1 . 27039 1 16 . 1 1 3 3 ILE N N 15 128.6 0.5 . 1 . . . . 3 ILE N . 27039 1 17 . 1 1 4 4 THR C C 13 172.5 0.4 . 1 . . . . 4 THR C . 27039 1 18 . 1 1 4 4 THR CA C 13 61.8 0.4 . 1 . . . . 4 THR CA . 27039 1 19 . 1 1 4 4 THR CB C 13 69.2 0.4 . 1 . . . . 4 THR CB . 27039 1 20 . 1 1 4 4 THR CG2 C 13 20.9 0.4 . 1 . . . . 4 THR CG2 . 27039 1 21 . 1 1 4 4 THR N N 15 122.5 0.5 . 1 . . . . 4 THR N . 27039 1 22 . 1 1 5 5 LEU C C 13 175.1 0.4 . 1 . . . . 5 LEU C . 27039 1 23 . 1 1 5 5 LEU CA C 13 53.7 0.4 . 1 . . . . 5 LEU CA . 27039 1 24 . 1 1 5 5 LEU CB C 13 44.1 0.4 . 1 . . . . 5 LEU CB . 27039 1 25 . 1 1 5 5 LEU CG C 13 27.4 0.4 . 1 . . . . 5 LEU CG . 27039 1 26 . 1 1 5 5 LEU N N 15 128.2 0.5 . 1 . . . . 5 LEU N . 27039 1 27 . 1 1 23 23 THR C C 13 176.4 0.4 . 1 . . . . 23 THR C . 27039 1 28 . 1 1 23 23 THR CA C 13 64.3 0.4 . 1 . . . . 23 THR CA . 27039 1 29 . 1 1 23 23 THR CB C 13 72.3 0.4 . 1 . . . . 23 THR CB . 27039 1 30 . 1 1 23 23 THR CG2 C 13 22.9 0.4 . 1 . . . . 23 THR CG2 . 27039 1 31 . 1 1 23 23 THR N N 15 113.2 0.5 . 1 . . . . 23 THR N . 27039 1 32 . 1 1 26 26 GLN C C 13 174 0.4 . 1 . . . . 26 GLN C . 27039 1 33 . 1 1 26 26 GLN CA C 13 59.5 0.4 . 1 . . . . 26 GLN CA . 27039 1 34 . 1 1 26 26 GLN CB C 13 28.2 0.4 . 1 . . . . 26 GLN CB . 27039 1 35 . 1 1 26 26 GLN N N 15 119.5 0.5 . 1 . . . . 26 GLN N . 27039 1 36 . 1 1 27 27 PRO C C 13 175.7 0.4 . 1 . . . . 27 Pro C . 27039 1 37 . 1 1 27 27 PRO CA C 13 64.6 0.4 . 1 . . . . 27 Pro CA . 27039 1 38 . 1 1 27 27 PRO CB C 13 30.4 0.4 . 1 . . . . 27 Pro CB . 27039 1 39 . 1 1 27 27 PRO CG C 13 28 0.4 . 1 . . . . 27 Pro CG . 27039 1 40 . 1 1 27 27 PRO CD C 13 50.7 0.4 . 1 . . . . 27 Pro CD . 27039 1 41 . 1 1 27 27 PRO N N 15 130.6 0.5 . 1 . . . . 27 Pro N . 27039 1 42 . 1 1 34 34 SER C C 13 173.6 0.4 . 1 . . . . 34 SER C . 27039 1 43 . 1 1 34 34 SER CA C 13 58.8 0.4 . 1 . . . . 34 SER CA . 27039 1 44 . 1 1 34 34 SER CB C 13 64.4 0.4 . 1 . . . . 34 SER CB . 27039 1 45 . 1 1 34 34 SER N N 15 107.9 0.5 . 1 . . . . 34 SER N . 27039 1 46 . 1 1 35 35 ALA C C 13 175.4 0.4 . 1 . . . . 35 ALA C . 27039 1 47 . 1 1 35 35 ALA CA C 13 52.7 0.4 . 1 . . . . 35 ALA CA . 27039 1 48 . 1 1 35 35 ALA CB C 13 22.8 0.4 . 1 . . . . 35 ALA CB . 27039 1 49 . 1 1 35 35 ALA N N 15 118.9 0.5 . 1 . . . . 35 ALA N . 27039 1 50 . 1 1 36 36 ARG C C 13 175.5 0.4 . 1 . . . . 36 ARG C . 27039 1 51 . 1 1 36 36 ARG CA C 13 54.9 0.4 . 1 . . . . 36 ARG CA . 27039 1 52 . 1 1 36 36 ARG CB C 13 33.9 0.4 . 1 . . . . 36 ARG CB . 27039 1 53 . 1 1 36 36 ARG N N 15 123.8 0.5 . 1 . . . . 36 ARG N . 27039 1 54 . 1 1 37 37 VAL C C 13 175.5 0.4 . 1 . . . . 37 VAL C . 27039 1 55 . 1 1 37 37 VAL CA C 13 62.2 0.4 . 1 . . . . 37 VAL CA . 27039 1 56 . 1 1 37 37 VAL CB C 13 31 0.4 . 1 . . . . 37 VAL CB . 27039 1 57 . 1 1 37 37 VAL CG1 C 13 23.2 0.4 . 1 . . . . 37 VAL CG1 . 27039 1 58 . 1 1 37 37 VAL N N 15 131.8 0.5 . 1 . . . . 37 VAL N . 27039 1 59 . 1 1 62 62 TYR C C 13 174.4 0.4 . 1 . . . . 62 TYR C . 27039 1 60 . 1 1 62 62 TYR CA C 13 56.3 0.4 . 1 . . . . 62 TYR CA . 27039 1 61 . 1 1 62 62 TYR CB C 13 39.8 0.4 . 1 . . . . 62 TYR CB . 27039 1 62 . 1 1 62 62 TYR CD1 C 13 132.2 0.4 . 3 . . . . 62 TYR CD1 . 27039 1 63 . 1 1 62 62 TYR CD2 C 13 132.2 0.4 . 3 . . . . 62 TYR CD2 . 27039 1 64 . 1 1 62 62 TYR N N 15 122.6 0.5 . 1 . . . . 62 TYR N . 27039 1 65 . 1 1 63 63 ALA C C 13 175.7 0.4 . 1 . . . . 63 ALA C . 27039 1 66 . 1 1 63 63 ALA CA C 13 53.8 0.4 . 1 . . . . 63 ALA CA . 27039 1 67 . 1 1 63 63 ALA CB C 13 19.3 0.4 . 1 . . . . 63 ALA CB . 27039 1 68 . 1 1 63 63 ALA N N 15 126.5 0.5 . 1 . . . . 63 ALA N . 27039 1 69 . 1 1 80 80 LEU C C 13 175.7 0.4 . 1 . . . . 80 LEU C . 27039 1 70 . 1 1 80 80 LEU CA C 13 53.6 0.4 . 1 . . . . 80 LEU CA . 27039 1 71 . 1 1 80 80 LEU CB C 13 41.8 0.4 . 1 . . . . 80 LEU CB . 27039 1 72 . 1 1 80 80 LEU CG C 13 26.8 0.4 . 1 . . . . 80 LEU CG . 27039 1 73 . 1 1 80 80 LEU N N 15 126 0.5 . 1 . . . . 80 LEU N . 27039 1 74 . 1 1 81 81 ILE C C 13 173.8 0.4 . 1 . . . . 81 ILE C . 27039 1 75 . 1 1 81 81 ILE CA C 13 60 0.4 . 1 . . . . 81 ILE CA . 27039 1 76 . 1 1 81 81 ILE CB C 13 42.2 0.4 . 1 . . . . 81 ILE CB . 27039 1 77 . 1 1 81 81 ILE CG1 C 13 27.7 0.4 . 1 . . . . 81 ILE CG1 . 27039 1 78 . 1 1 81 81 ILE CG2 C 13 18.6 0.4 . 1 . . . . 81 ILE CG2 . 27039 1 79 . 1 1 81 81 ILE N N 15 130.3 0.5 . 1 . . . . 81 ILE N . 27039 1 80 . 1 1 82 82 PRO C C 13 177.1 0.4 . 1 . . . . 82 Pro C . 27039 1 81 . 1 1 82 82 PRO CA C 13 63.6 0.4 . 1 . . . . 82 Pro CA . 27039 1 82 . 1 1 82 82 PRO CB C 13 32.3 0.4 . 1 . . . . 82 Pro CB . 27039 1 83 . 1 1 82 82 PRO CG C 13 26.4 0.4 . 1 . . . . 82 Pro CG . 27039 1 84 . 1 1 82 82 PRO CD C 13 51.3 0.4 . 1 . . . . 82 Pro CD . 27039 1 85 . 1 1 82 82 PRO N N 15 138.1 0.5 . 1 . . . . 82 Pro N . 27039 1 86 . 1 1 89 89 ILE C C 13 170.7 0.4 . 1 . . . . 89 ILE C . 27039 1 87 . 1 1 89 89 ILE CA C 13 59.1 0.4 . 1 . . . . 89 ILE CA . 27039 1 88 . 1 1 89 89 ILE CB C 13 42.1 0.4 . 1 . . . . 89 ILE CB . 27039 1 89 . 1 1 89 89 ILE CG1 C 13 28.1 0.4 . 1 . . . . 89 ILE CG1 . 27039 1 90 . 1 1 89 89 ILE CG2 C 13 15.7 0.4 . 1 . . . . 89 ILE CG2 . 27039 1 91 . 1 1 89 89 ILE CD1 C 13 14.9 0.4 . 1 . . . . 89 ILE CD1 . 27039 1 92 . 1 1 89 89 ILE N N 15 130 0.5 . 1 . . . . 89 ILE N . 27039 1 93 . 1 1 98 98 ARG C C 13 175.2 0.4 . 1 . . . . 98 ARG C . 27039 1 94 . 1 1 98 98 ARG CA C 13 54.4 0.4 . 1 . . . . 98 ARG CA . 27039 1 95 . 1 1 98 98 ARG CB C 13 33.1 0.4 . 1 . . . . 98 ARG CB . 27039 1 96 . 1 1 98 98 ARG CG C 13 27.5 0.4 . 1 . . . . 98 ARG CG . 27039 1 97 . 1 1 98 98 ARG N N 15 117.7 0.5 . 1 . . . . 98 ARG N . 27039 1 98 . 1 1 99 99 GLY C C 13 172.5 0.4 . 1 . . . . 99 GLY C . 27039 1 99 . 1 1 99 99 GLY CA C 13 44 0.4 . 1 . . . . 99 GLY CA . 27039 1 100 . 1 1 99 99 GLY N N 15 105.2 0.5 . 1 . . . . 99 GLY N . 27039 1 101 . 1 1 100 100 GLN C C 13 174.2 0.4 . 1 . . . . 100 GLN C . 27039 1 102 . 1 1 100 100 GLN CA C 13 57.7 0.4 . 1 . . . . 100 GLN CA . 27039 1 103 . 1 1 100 100 GLN CB C 13 29.8 0.4 . 1 . . . . 100 GLN CB . 27039 1 104 . 1 1 100 100 GLN CG C 13 32.6 0.4 . 1 . . . . 100 GLN CG . 27039 1 105 . 1 1 100 100 GLN N N 15 119.6 0.5 . 1 . . . . 100 GLN N . 27039 1 106 . 1 1 101 101 MET C C 13 175.3 0.4 . 1 . . . . 101 MET C . 27039 1 107 . 1 1 101 101 MET CA C 13 53.4 0.4 . 1 . . . . 101 MET CA . 27039 1 108 . 1 1 101 101 MET CB C 13 36.1 0.4 . 1 . . . . 101 MET CB . 27039 1 109 . 1 1 101 101 MET N N 15 120 0.5 . 1 . . . . 101 MET N . 27039 1 110 . 1 1 102 102 ILE C C 13 171 0.4 . 1 . . . . 102 ILE C . 27039 1 111 . 1 1 102 102 ILE CA C 13 60.4 0.4 . 1 . . . . 102 ILE CA . 27039 1 112 . 1 1 102 102 ILE CB C 13 41.4 0.4 . 1 . . . . 102 ILE CB . 27039 1 113 . 1 1 102 102 ILE CG1 C 13 28.2 0.4 . 1 . . . . 102 ILE CG1 . 27039 1 114 . 1 1 102 102 ILE CG2 C 13 15.5 0.4 . 1 . . . . 102 ILE CG2 . 27039 1 115 . 1 1 102 102 ILE CD1 C 13 12.9 0.4 . 1 . . . . 102 ILE CD1 . 27039 1 116 . 1 1 102 102 ILE N N 15 124 0.5 . 1 . . . . 102 ILE N . 27039 1 117 . 1 1 103 103 GLU C C 13 175.3 0.4 . 1 . . . . 103 GLU C . 27039 1 118 . 1 1 103 103 GLU CA C 13 53.7 0.4 . 1 . . . . 103 GLU CA . 27039 1 119 . 1 1 103 103 GLU CB C 13 33.8 0.4 . 1 . . . . 103 GLU CB . 27039 1 120 . 1 1 103 103 GLU CG C 13 37.5 0.4 . 1 . . . . 103 GLU CG . 27039 1 121 . 1 1 103 103 GLU CD C 13 183.6 0.4 . 1 . . . . 103 GLU CD . 27039 1 122 . 1 1 103 103 GLU N N 15 127.4 0.5 . 1 . . . . 103 GLU N . 27039 1 123 . 1 1 104 104 PHE C C 13 176.1 0.4 . 1 . . . . 104 PHE C . 27039 1 124 . 1 1 104 104 PHE CA C 13 57.6 0.4 . 1 . . . . 104 PHE CA . 27039 1 125 . 1 1 104 104 PHE CB C 13 43.5 0.4 . 1 . . . . 104 PHE CB . 27039 1 126 . 1 1 104 104 PHE N N 15 120.8 0.5 . 1 . . . . 104 PHE N . 27039 1 127 . 1 1 105 105 THR C C 13 173.3 0.4 . 1 . . . . 105 THR C . 27039 1 128 . 1 1 105 105 THR CA C 13 61 0.4 . 1 . . . . 105 THR CA . 27039 1 129 . 1 1 105 105 THR CB C 13 70.5 0.4 . 1 . . . . 105 THR CB . 27039 1 130 . 1 1 105 105 THR CG2 C 13 21.5 0.4 . 1 . . . . 105 THR CG2 . 27039 1 131 . 1 1 105 105 THR N N 15 108.8 0.5 . 1 . . . . 105 THR N . 27039 1 132 . 1 1 107 107 ASP C C 13 176.4 0.4 . 1 . . . . 107 ASP C . 27039 1 133 . 1 1 107 107 ASP CA C 13 55.5 0.4 . 1 . . . . 107 ASP CA . 27039 1 134 . 1 1 107 107 ASP CB C 13 41.4 0.4 . 1 . . . . 107 ASP CB . 27039 1 135 . 1 1 107 107 ASP N N 15 115.8 0.5 . 1 . . . . 107 ASP N . 27039 1 136 . 1 1 108 108 CYS C C 13 174.2 0.4 . 1 . . . . 108 CYS C . 27039 1 137 . 1 1 108 108 CYS CA C 13 57.8 0.4 . 1 . . . . 108 CYS CA . 27039 1 138 . 1 1 108 108 CYS CB C 13 28.7 0.4 . 1 . . . . 108 CYS CB . 27039 1 139 . 1 1 108 108 CYS N N 15 121.3 0.5 . 1 . . . . 108 CYS N . 27039 1 140 . 1 1 109 109 SER C C 13 173.9 0.4 . 1 . . . . 109 SER C . 27039 1 141 . 1 1 109 109 SER CA C 13 60.9 0.4 . 1 . . . . 109 SER CA . 27039 1 142 . 1 1 109 109 SER CB C 13 62.8 0.4 . 1 . . . . 109 SER CB . 27039 1 143 . 1 1 109 109 SER N N 15 124.5 0.5 . 1 . . . . 109 SER N . 27039 1 144 . 1 1 120 120 ILE C C 13 173.9 0.4 . 1 . . . . 120 ILE C . 27039 1 145 . 1 1 120 120 ILE CA C 13 57.9 0.4 . 1 . . . . 120 ILE CA . 27039 1 146 . 1 1 120 120 ILE CB C 13 38.7 0.4 . 1 . . . . 120 ILE CB . 27039 1 147 . 1 1 120 120 ILE CG1 C 13 26.9 0.4 . 1 . . . . 120 ILE CG1 . 27039 1 148 . 1 1 120 120 ILE CG2 C 13 19.4 0.4 . 1 . . . . 120 ILE CG2 . 27039 1 149 . 1 1 120 120 ILE CD1 C 13 11.5 0.4 . 1 . . . . 120 ILE CD1 . 27039 1 150 . 1 1 120 120 ILE N N 15 122.7 0.5 . 1 . . . . 120 ILE N . 27039 1 151 . 1 1 156 156 TRP C C 13 176.6 0.4 . 1 . . . . 156 TRP C . 27039 1 152 . 1 1 156 156 TRP CA C 13 57.1 0.4 . 1 . . . . 156 TRP CA . 27039 1 153 . 1 1 156 156 TRP CB C 13 28.2 0.4 . 1 . . . . 156 TRP CB . 27039 1 154 . 1 1 156 156 TRP N N 15 114.9 0.5 . 1 . . . . 156 TRP N . 27039 1 155 . 1 1 157 157 GLY C C 13 173.4 0.4 . 1 . . . . 157 GLY C . 27039 1 156 . 1 1 157 157 GLY CA C 13 46.1 0.4 . 1 . . . . 157 GLY CA . 27039 1 157 . 1 1 157 157 GLY N N 15 108 0.5 . 1 . . . . 157 GLY N . 27039 1 158 . 1 1 158 158 ALA C C 13 177 0.4 . 1 . . . . 158 ALA C . 27039 1 159 . 1 1 158 158 ALA CA C 13 51.4 0.4 . 1 . . . . 158 ALA CA . 27039 1 160 . 1 1 158 158 ALA CB C 13 22.2 0.4 . 1 . . . . 158 ALA CB . 27039 1 161 . 1 1 158 158 ALA N N 15 120 0.5 . 1 . . . . 158 ALA N . 27039 1 162 . 1 1 159 159 THR C C 13 175.4 0.4 . 1 . . . . 159 THR C . 27039 1 163 . 1 1 159 159 THR CA C 13 61.3 0.4 . 1 . . . . 159 THR CA . 27039 1 164 . 1 1 159 159 THR CB C 13 70.7 0.4 . 1 . . . . 159 THR CB . 27039 1 165 . 1 1 159 159 THR CG2 C 13 22.2 0.4 . 1 . . . . 159 THR CG2 . 27039 1 166 . 1 1 159 159 THR N N 15 106.3 0.5 . 1 . . . . 159 THR N . 27039 1 167 . 1 1 160 160 ASN C C 13 171.7 0.4 . 1 . . . . 160 ASN C . 27039 1 168 . 1 1 160 160 ASN CA C 13 52.1 0.4 . 1 . . . . 160 ASN CA . 27039 1 169 . 1 1 160 160 ASN CB C 13 39.5 0.4 . 1 . . . . 160 ASN CB . 27039 1 170 . 1 1 160 160 ASN CG C 13 176.5 0.4 . 1 . . . . 160 ASN CG . 27039 1 171 . 1 1 160 160 ASN N N 15 117.2 0.5 . 1 . . . . 160 ASN N . 27039 1 172 . 1 1 161 161 ALA C C 13 176.4 0.4 . 1 . . . . 161 ALA C . 27039 1 173 . 1 1 161 161 ALA CA C 13 51.4 0.4 . 1 . . . . 161 ALA CA . 27039 1 174 . 1 1 161 161 ALA CB C 13 19.3 0.4 . 1 . . . . 161 ALA CB . 27039 1 175 . 1 1 161 161 ALA N N 15 119.6 0.5 . 1 . . . . 161 ALA N . 27039 1 176 . 1 1 162 162 ARG C C 13 176.9 0.4 . 1 . . . . 162 ARG C . 27039 1 177 . 1 1 162 162 ARG CA C 13 58.6 0.4 . 1 . . . . 162 ARG CA . 27039 1 178 . 1 1 162 162 ARG CB C 13 29.6 0.4 . 1 . . . . 162 ARG CB . 27039 1 179 . 1 1 162 162 ARG N N 15 119.8 0.5 . 1 . . . . 162 ARG N . 27039 1 180 . 1 1 163 163 VAL C C 13 174.4 0.4 . 1 . . . . 163 VAL C . 27039 1 181 . 1 1 163 163 VAL CA C 13 61.7 0.4 . 1 . . . . 163 VAL CA . 27039 1 182 . 1 1 163 163 VAL CB C 13 36.4 0.4 . 1 . . . . 163 VAL CB . 27039 1 183 . 1 1 163 163 VAL N N 15 120.7 0.5 . 1 . . . . 163 VAL N . 27039 1 184 . 1 1 169 169 VAL C C 13 174.7 0.4 . 1 . . . . 169 VAL C . 27039 1 185 . 1 1 169 169 VAL CA C 13 65.2 0.4 . 1 . . . . 169 VAL CA . 27039 1 186 . 1 1 169 169 VAL CB C 13 30 0.4 . 1 . . . . 169 VAL CB . 27039 1 187 . 1 1 169 169 VAL CG1 C 13 20.7 0.4 . 1 . . . . 169 VAL CG1 . 27039 1 188 . 1 1 169 169 VAL CG2 C 13 21.8 0.4 . 1 . . . . 169 VAL CG2 . 27039 1 189 . 1 1 169 169 VAL N N 15 124.3 0.5 . 1 . . . . 169 VAL N . 27039 1 190 . 1 1 170 170 ILE C C 13 173.9 0.4 . 1 . . . . 170 ILE C . 27039 1 191 . 1 1 170 170 ILE CA C 13 58.1 0.4 . 1 . . . . 170 ILE CA . 27039 1 192 . 1 1 170 170 ILE CB C 13 40.4 0.4 . 1 . . . . 170 ILE CB . 27039 1 193 . 1 1 170 170 ILE CG1 C 13 25.3 0.4 . 1 . . . . 170 ILE CG1 . 27039 1 194 . 1 1 170 170 ILE CG2 C 13 20.2 0.4 . 1 . . . . 170 ILE CG2 . 27039 1 195 . 1 1 170 170 ILE CD1 C 13 17 0.4 . 1 . . . . 170 ILE CD1 . 27039 1 196 . 1 1 170 170 ILE N N 15 130.1 0.5 . 1 . . . . 170 ILE N . 27039 1 stop_ save_