data_26998 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26998 _Entry.Title ; Rabbit Prp 90-231 NH assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-18 _Entry.Accession_date 2017-01-18 _Entry.Last_release_date 2017-01-18 _Entry.Original_release_date 2017-01-18 _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 solution _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 'D. Fleming' Hansen . . . . 26998 2 Paul Rizk . . . . 26998 3 'P. Andrew' Chong . . . . 26998 4 Julie Forman-Kay . D. . . 26998 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Hospital for Sick Children Research Institute' . 26998 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 26998 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 85 26998 '1H chemical shifts' 85 26998 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 . . 2017-04-26 . original BMRB . 26998 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27047 'Hamster PrP 90-231' 26998 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26998 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28408762 _Citation.Full_citation . _Citation.Title ; Interplay of buried histidine protonation and protein stability in prion misfolding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific Reports' _Citation.Journal_volume 7 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 882 _Citation.Page_last 882 _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 Anatoly Malevanets . . . . 26998 1 2 'P. Andrew' Chong . . . . 26998 1 3 'D. Fleming' Hansen . . . . 26998 1 4 Paul Rizk . . . . 26998 1 5 Yulong Sun . . . . 26998 1 6 Hong Lin . . . . 26998 1 7 Ranjith Muhandiram . . . . 26998 1 8 Avi Chakrabartty . . . . 26998 1 9 Lewis Kay . E. . . 26998 1 10 Julie Forman-Kay . D. . . 26998 1 11 Shoshana Wodak . . . . 26998 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26998 _Assembly.ID 1 _Assembly.Name 'Rabbit Prp 90-231' _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 'Rabbit Prp 90-231' 1 $Rabbit_PrP_90-231 A . yes native no no . . . 26998 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 93 93 SG . 1 . 1 CYS 128 128 SG . . . . . . . . . . 26998 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Rabbit_PrP_90-231 _Entity.Sf_category entity _Entity.Sf_framecode Rabbit_PrP_90-231 _Entity.Entry_ID 26998 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Rabbit_PrP_90-231 _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 ; GAMGGQGGTHNQWGKPSKPK TSMKHVAGAAAAGAVVGGLG GYMLGSAMSRPLIHFGNDYE DRYYRENMYRYPNQVYYRPV DQYSNQNSFVHDCVNITVKQ HTVTTTTKGENFTETDIKIM ERVVEQMCITQYQQESQAAY QRAA ; _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 144 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 86 GLY . 26998 1 2 87 ALA . 26998 1 3 88 MET . 26998 1 4 89 GLY . 26998 1 5 90 GLY . 26998 1 6 91 GLN . 26998 1 7 92 GLY . 26998 1 8 93 GLY . 26998 1 9 94 THR . 26998 1 10 95 HIS . 26998 1 11 96 ASN . 26998 1 12 97 GLN . 26998 1 13 98 TRP . 26998 1 14 99 GLY . 26998 1 15 100 LYS . 26998 1 16 101 PRO . 26998 1 17 102 SER . 26998 1 18 103 LYS . 26998 1 19 104 PRO . 26998 1 20 105 LYS . 26998 1 21 106 THR . 26998 1 22 107 SER . 26998 1 23 108 MET . 26998 1 24 109 LYS . 26998 1 25 110 HIS . 26998 1 26 111 VAL . 26998 1 27 112 ALA . 26998 1 28 113 GLY . 26998 1 29 114 ALA . 26998 1 30 115 ALA . 26998 1 31 116 ALA . 26998 1 32 117 ALA . 26998 1 33 118 GLY . 26998 1 34 119 ALA . 26998 1 35 120 VAL . 26998 1 36 121 VAL . 26998 1 37 122 GLY . 26998 1 38 123 GLY . 26998 1 39 124 LEU . 26998 1 40 125 GLY . 26998 1 41 126 GLY . 26998 1 42 127 TYR . 26998 1 43 128 MET . 26998 1 44 129 LEU . 26998 1 45 130 GLY . 26998 1 46 131 SER . 26998 1 47 132 ALA . 26998 1 48 133 MET . 26998 1 49 134 SER . 26998 1 50 135 ARG . 26998 1 51 136 PRO . 26998 1 52 137 LEU . 26998 1 53 138 ILE . 26998 1 54 139 HIS . 26998 1 55 140 PHE . 26998 1 56 141 GLY . 26998 1 57 142 ASN . 26998 1 58 143 ASP . 26998 1 59 144 TYR . 26998 1 60 145 GLU . 26998 1 61 146 ASP . 26998 1 62 147 ARG . 26998 1 63 148 TYR . 26998 1 64 149 TYR . 26998 1 65 150 ARG . 26998 1 66 151 GLU . 26998 1 67 152 ASN . 26998 1 68 153 MET . 26998 1 69 154 TYR . 26998 1 70 155 ARG . 26998 1 71 156 TYR . 26998 1 72 157 PRO . 26998 1 73 158 ASN . 26998 1 74 159 GLN . 26998 1 75 160 VAL . 26998 1 76 161 TYR . 26998 1 77 162 TYR . 26998 1 78 163 ARG . 26998 1 79 164 PRO . 26998 1 80 165 VAL . 26998 1 81 166 ASP . 26998 1 82 167 GLN . 26998 1 83 168 TYR . 26998 1 84 169 SER . 26998 1 85 170 ASN . 26998 1 86 171 GLN . 26998 1 87 172 ASN . 26998 1 88 173 SER . 26998 1 89 174 PHE . 26998 1 90 175 VAL . 26998 1 91 176 HIS . 26998 1 92 177 ASP . 26998 1 93 178 CYS . 26998 1 94 179 VAL . 26998 1 95 180 ASN . 26998 1 96 181 ILE . 26998 1 97 182 THR . 26998 1 98 183 VAL . 26998 1 99 184 LYS . 26998 1 100 185 GLN . 26998 1 101 186 HIS . 26998 1 102 187 THR . 26998 1 103 188 VAL . 26998 1 104 189 THR . 26998 1 105 190 THR . 26998 1 106 191 THR . 26998 1 107 192 THR . 26998 1 108 193 LYS . 26998 1 109 194 GLY . 26998 1 110 195 GLU . 26998 1 111 196 ASN . 26998 1 112 197 PHE . 26998 1 113 198 THR . 26998 1 114 199 GLU . 26998 1 115 200 THR . 26998 1 116 201 ASP . 26998 1 117 202 ILE . 26998 1 118 203 LYS . 26998 1 119 204 ILE . 26998 1 120 205 MET . 26998 1 121 206 GLU . 26998 1 122 207 ARG . 26998 1 123 208 VAL . 26998 1 124 209 VAL . 26998 1 125 210 GLU . 26998 1 126 211 GLN . 26998 1 127 212 MET . 26998 1 128 213 CYS . 26998 1 129 214 ILE . 26998 1 130 215 THR . 26998 1 131 216 GLN . 26998 1 132 217 TYR . 26998 1 133 218 GLN . 26998 1 134 219 GLN . 26998 1 135 220 GLU . 26998 1 136 221 SER . 26998 1 137 222 GLN . 26998 1 138 223 ALA . 26998 1 139 224 ALA . 26998 1 140 225 TYR . 26998 1 141 226 GLN . 26998 1 142 227 ARG . 26998 1 143 228 ALA . 26998 1 144 229 ALA . 26998 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 26998 1 . ALA 2 2 26998 1 . MET 3 3 26998 1 . GLY 4 4 26998 1 . GLY 5 5 26998 1 . GLN 6 6 26998 1 . GLY 7 7 26998 1 . GLY 8 8 26998 1 . THR 9 9 26998 1 . HIS 10 10 26998 1 . ASN 11 11 26998 1 . GLN 12 12 26998 1 . TRP 13 13 26998 1 . GLY 14 14 26998 1 . LYS 15 15 26998 1 . PRO 16 16 26998 1 . SER 17 17 26998 1 . LYS 18 18 26998 1 . PRO 19 19 26998 1 . LYS 20 20 26998 1 . THR 21 21 26998 1 . SER 22 22 26998 1 . MET 23 23 26998 1 . LYS 24 24 26998 1 . HIS 25 25 26998 1 . VAL 26 26 26998 1 . ALA 27 27 26998 1 . GLY 28 28 26998 1 . ALA 29 29 26998 1 . ALA 30 30 26998 1 . ALA 31 31 26998 1 . ALA 32 32 26998 1 . GLY 33 33 26998 1 . ALA 34 34 26998 1 . VAL 35 35 26998 1 . VAL 36 36 26998 1 . GLY 37 37 26998 1 . GLY 38 38 26998 1 . LEU 39 39 26998 1 . GLY 40 40 26998 1 . GLY 41 41 26998 1 . TYR 42 42 26998 1 . MET 43 43 26998 1 . LEU 44 44 26998 1 . GLY 45 45 26998 1 . SER 46 46 26998 1 . ALA 47 47 26998 1 . MET 48 48 26998 1 . SER 49 49 26998 1 . ARG 50 50 26998 1 . PRO 51 51 26998 1 . LEU 52 52 26998 1 . ILE 53 53 26998 1 . HIS 54 54 26998 1 . PHE 55 55 26998 1 . GLY 56 56 26998 1 . ASN 57 57 26998 1 . ASP 58 58 26998 1 . TYR 59 59 26998 1 . GLU 60 60 26998 1 . ASP 61 61 26998 1 . ARG 62 62 26998 1 . TYR 63 63 26998 1 . TYR 64 64 26998 1 . ARG 65 65 26998 1 . GLU 66 66 26998 1 . ASN 67 67 26998 1 . MET 68 68 26998 1 . TYR 69 69 26998 1 . ARG 70 70 26998 1 . TYR 71 71 26998 1 . PRO 72 72 26998 1 . ASN 73 73 26998 1 . GLN 74 74 26998 1 . VAL 75 75 26998 1 . TYR 76 76 26998 1 . TYR 77 77 26998 1 . ARG 78 78 26998 1 . PRO 79 79 26998 1 . VAL 80 80 26998 1 . ASP 81 81 26998 1 . GLN 82 82 26998 1 . TYR 83 83 26998 1 . SER 84 84 26998 1 . ASN 85 85 26998 1 . GLN 86 86 26998 1 . ASN 87 87 26998 1 . SER 88 88 26998 1 . PHE 89 89 26998 1 . VAL 90 90 26998 1 . HIS 91 91 26998 1 . ASP 92 92 26998 1 . CYS 93 93 26998 1 . VAL 94 94 26998 1 . ASN 95 95 26998 1 . ILE 96 96 26998 1 . THR 97 97 26998 1 . VAL 98 98 26998 1 . LYS 99 99 26998 1 . GLN 100 100 26998 1 . HIS 101 101 26998 1 . THR 102 102 26998 1 . VAL 103 103 26998 1 . THR 104 104 26998 1 . THR 105 105 26998 1 . THR 106 106 26998 1 . THR 107 107 26998 1 . LYS 108 108 26998 1 . GLY 109 109 26998 1 . GLU 110 110 26998 1 . ASN 111 111 26998 1 . PHE 112 112 26998 1 . THR 113 113 26998 1 . GLU 114 114 26998 1 . THR 115 115 26998 1 . ASP 116 116 26998 1 . ILE 117 117 26998 1 . LYS 118 118 26998 1 . ILE 119 119 26998 1 . MET 120 120 26998 1 . GLU 121 121 26998 1 . ARG 122 122 26998 1 . VAL 123 123 26998 1 . VAL 124 124 26998 1 . GLU 125 125 26998 1 . GLN 126 126 26998 1 . MET 127 127 26998 1 . CYS 128 128 26998 1 . ILE 129 129 26998 1 . THR 130 130 26998 1 . GLN 131 131 26998 1 . TYR 132 132 26998 1 . GLN 133 133 26998 1 . GLN 134 134 26998 1 . GLU 135 135 26998 1 . SER 136 136 26998 1 . GLN 137 137 26998 1 . ALA 138 138 26998 1 . ALA 139 139 26998 1 . TYR 140 140 26998 1 . GLN 141 141 26998 1 . ARG 142 142 26998 1 . ALA 143 143 26998 1 . ALA 144 144 26998 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 26998 _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 $Rabbit_PrP_90-231 . 9986 organism . 'Oryctolagus cuniculus' rabbit . . Eukaryota Metazoa Oryctolagus cuniculus . . . . . . . . . . . . . 26998 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 26998 _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 $Rabbit_PrP_90-231 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pBS152v . . . 26998 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26998 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Rabbit PrP 90-231' '[U-99% 13C; U-99% 15N]' . . 1 $Rabbit_PrP_90-231 . . 0.5 . . mM . . . . 26998 1 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 26998 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26998 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Rabbit PrP 90-231' '[U-99% 13C; U-99% 15N]' . . 1 $Rabbit_PrP_90-231 . . 0.5 . . mM . . . . 26998 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 26998 2 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 26998 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 26998 1 pH 5.2 . pH 26998 1 pressure 1 . atm 26998 1 temperature 293 . K 26998 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 26998 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 26998 2 pH 7 . pH 26998 2 temperature 293 . K 26998 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26998 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26998 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26998 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 26998 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 26998 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 . . . 26998 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 26998 _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 CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26998 1 2 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26998 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26998 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 26998 _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 H 1 water protons . . . . ppm 4.821 internal direct 1 . . . . . 26998 1 N 15 urea protons . . . . ppm 78.98 external direct 1 . . . . . 26998 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 26998 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '2D 1H-15N HSQC' . . . 26998 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 42 42 TYR H H 1 7.828 0.02 . . . . . . 127 TYR HN . 26998 1 2 . 1 1 42 42 TYR N N 15 117.941 0.2 . . . . . . 127 TYR N . 26998 1 3 . 1 1 43 43 MET H H 1 9.115 0.02 . . . . . . 128 MET HN . 26998 1 4 . 1 1 43 43 MET N N 15 121.408 0.2 . . . . . . 128 MET N . 26998 1 5 . 1 1 44 44 LEU H H 1 8.061 0.02 . . . . . . 129 LEU HN . 26998 1 6 . 1 1 44 44 LEU N N 15 121.263 0.2 . . . . . . 129 LEU N . 26998 1 7 . 1 1 45 45 GLY H H 1 9.348 0.02 . . . . . . 130 GLY HN . 26998 1 8 . 1 1 45 45 GLY N N 15 115.023 0.2 . . . . . . 130 GLY N . 26998 1 9 . 1 1 53 53 ILE H H 1 6.971 0.02 . . . . . . 138 ILE HN . 26998 1 10 . 1 1 53 53 ILE N N 15 122.164 0.2 . . . . . . 138 ILE N . 26998 1 11 . 1 1 60 60 GLU H H 1 8.310 0.02 . . . . . . 145 GLU HN . 26998 1 12 . 1 1 60 60 GLU N N 15 119.584 0.2 . . . . . . 145 GLU N . 26998 1 13 . 1 1 61 61 ASP H H 1 7.944 0.02 . . . . . . 146 ASP HN . 26998 1 14 . 1 1 61 61 ASP N N 15 118.209 0.2 . . . . . . 146 ASP N . 26998 1 15 . 1 1 62 62 ARG H H 1 8.049 0.02 . . . . . . 147 ARG HN . 26998 1 16 . 1 1 62 62 ARG N N 15 120.121 0.2 . . . . . . 147 ARG N . 26998 1 17 . 1 1 64 64 TYR H H 1 8.830 0.02 . . . . . . 149 TYR HN . 26998 1 18 . 1 1 64 64 TYR N N 15 119.234 0.2 . . . . . . 149 TYR N . 26998 1 19 . 1 1 65 65 ARG H H 1 7.667 0.02 . . . . . . 150 ARG HN . 26998 1 20 . 1 1 65 65 ARG N N 15 116.768 0.2 . . . . . . 150 ARG N . 26998 1 21 . 1 1 66 66 GLU H H 1 7.959 0.02 . . . . . . 151 GLU HN . 26998 1 22 . 1 1 66 66 GLU N N 15 115.628 0.2 . . . . . . 151 GLU N . 26998 1 23 . 1 1 67 67 ASN H H 1 7.545 0.02 . . . . . . 152 ASN HN . 26998 1 24 . 1 1 67 67 ASN N N 15 115.132 0.2 . . . . . . 152 ASN N . 26998 1 25 . 1 1 68 68 MET H H 1 7.516 0.02 . . . . . . 153 MET HN . 26998 1 26 . 1 1 68 68 MET N N 15 118.660 0.2 . . . . . . 153 MET N . 26998 1 27 . 1 1 70 70 ARG H H 1 7.582 0.02 . . . . . . 155 ARG HN . 26998 1 28 . 1 1 70 70 ARG N N 15 118.821 0.2 . . . . . . 155 ARG N . 26998 1 29 . 1 1 71 71 TYR H H 1 7.376 0.02 . . . . . . 156 TYR HN . 26998 1 30 . 1 1 71 71 TYR N N 15 120.139 0.2 . . . . . . 156 TYR N . 26998 1 31 . 1 1 74 74 GLN H H 1 7.183 0.02 . . . . . . 159 GLN HN . 26998 1 32 . 1 1 74 74 GLN N N 15 114.110 0.2 . . . . . . 159 GLN N . 26998 1 33 . 1 1 75 75 VAL H H 1 8.482 0.02 . . . . . . 160 VAL HN . 26998 1 34 . 1 1 75 75 VAL N N 15 112.659 0.2 . . . . . . 160 VAL N . 26998 1 35 . 1 1 76 76 TYR H H 1 8.461 0.02 . . . . . . 161 TYR HN . 26998 1 36 . 1 1 76 76 TYR N N 15 121.173 0.2 . . . . . . 161 TYR N . 26998 1 37 . 1 1 77 77 TYR H H 1 8.548 0.02 . . . . . . 162 TYR HN . 26998 1 38 . 1 1 77 77 TYR N N 15 111.083 0.2 . . . . . . 162 TYR N . 26998 1 39 . 1 1 78 78 ARG H H 1 7.901 0.02 . . . . . . 163 ARG HN . 26998 1 40 . 1 1 78 78 ARG N N 15 120.395 0.2 . . . . . . 163 ARG N . 26998 1 41 . 1 1 80 80 VAL H H 1 8.561 0.02 . . . . . . 165 VAL HN . 26998 1 42 . 1 1 80 80 VAL N N 15 118.412 0.2 . . . . . . 165 VAL N . 26998 1 43 . 1 1 81 81 ASP H H 1 8.266 0.02 . . . . . . 166 ASP HN . 26998 1 44 . 1 1 81 81 ASP N N 15 117.388 0.2 . . . . . . 166 ASP N . 26998 1 45 . 1 1 82 82 GLN H H 1 8.280 0.02 . . . . . . 167 GLN HN . 26998 1 46 . 1 1 82 82 GLN N N 15 117.874 0.2 . . . . . . 167 GLN N . 26998 1 47 . 1 1 83 83 TYR H H 1 7.870 0.02 . . . . . . 168 TYR HN . 26998 1 48 . 1 1 83 83 TYR N N 15 117.153 0.2 . . . . . . 168 TYR N . 26998 1 49 . 1 1 85 85 ASN H H 1 7.549 0.02 . . . . . . 170 ASN HN . 26998 1 50 . 1 1 85 85 ASN N N 15 113.548 0.2 . . . . . . 170 ASN N . 26998 1 51 . 1 1 87 87 ASN H H 1 8.467 0.02 . . . . . . 172 ASN HN . 26998 1 52 . 1 1 87 87 ASN N N 15 116.968 0.2 . . . . . . 172 ASN N . 26998 1 53 . 1 1 89 89 PHE H H 1 7.102 0.02 . . . . . . 174 PHE HN . 26998 1 54 . 1 1 89 89 PHE N N 15 123.501 0.2 . . . . . . 174 PHE N . 26998 1 55 . 1 1 90 90 VAL H H 1 8.867 0.02 . . . . . . 175 VAL HN . 26998 1 56 . 1 1 90 90 VAL N N 15 120.106 0.2 . . . . . . 175 VAL N . 26998 1 57 . 1 1 92 92 ASP H H 1 7.330 0.02 . . . . . . 177 ASP HN . 26998 1 58 . 1 1 92 92 ASP N N 15 118.412 0.2 . . . . . . 177 ASP N . 26998 1 59 . 1 1 93 93 CYS H H 1 8.106 0.02 . . . . . . 178 CYS HN . 26998 1 60 . 1 1 93 93 CYS N N 15 119.192 0.2 . . . . . . 178 CYS N . 26998 1 61 . 1 1 94 94 VAL H H 1 9.188 0.02 . . . . . . 179 VAL HN . 26998 1 62 . 1 1 94 94 VAL N N 15 124.161 0.2 . . . . . . 179 VAL N . 26998 1 63 . 1 1 95 95 ASN H H 1 7.589 0.02 . . . . . . 180 ASN HN . 26998 1 64 . 1 1 95 95 ASN N N 15 116.666 0.2 . . . . . . 180 ASN N . 26998 1 65 . 1 1 96 96 ILE H H 1 8.664 0.02 . . . . . . 181 ILE HN . 26998 1 66 . 1 1 96 96 ILE N N 15 118.043 0.2 . . . . . . 181 ILE N . 26998 1 67 . 1 1 98 98 VAL H H 1 8.783 0.02 . . . . . . 183 VAL HN . 26998 1 68 . 1 1 98 98 VAL N N 15 120.975 0.2 . . . . . . 183 VAL N . 26998 1 69 . 1 1 99 99 LYS H H 1 7.878 0.02 . . . . . . 184 LYS HN . 26998 1 70 . 1 1 99 99 LYS N N 15 121.624 0.2 . . . . . . 184 LYS N . 26998 1 71 . 1 1 103 103 VAL H H 1 8.057 0.02 . . . . . . 188 VAL HN . 26998 1 72 . 1 1 103 103 VAL N N 15 122.694 0.2 . . . . . . 188 VAL N . 26998 1 73 . 1 1 113 113 THR H H 1 9.626 0.02 . . . . . . 198 THR HN . 26998 1 74 . 1 1 113 113 THR N N 15 115.765 0.2 . . . . . . 198 THR N . 26998 1 75 . 1 1 116 116 ASP H H 1 7.453 0.02 . . . . . . 201 ASP HN . 26998 1 76 . 1 1 116 116 ASP N N 15 119.402 0.2 . . . . . . 201 ASP N . 26998 1 77 . 1 1 118 118 LYS H H 1 7.716 0.02 . . . . . . 203 LYS HN . 26998 1 78 . 1 1 118 118 LYS N N 15 119.313 0.2 . . . . . . 203 LYS N . 26998 1 79 . 1 1 119 119 ILE H H 1 7.967 0.02 . . . . . . 204 ILE HN . 26998 1 80 . 1 1 119 119 ILE N N 15 119.648 0.2 . . . . . . 204 ILE N . 26998 1 81 . 1 1 120 120 MET H H 1 8.791 0.02 . . . . . . 205 MET HN . 26998 1 82 . 1 1 120 120 MET N N 15 119.194 0.2 . . . . . . 205 MET N . 26998 1 83 . 1 1 121 121 GLU H H 1 8.534 0.02 . . . . . . 206 GLU HN . 26998 1 84 . 1 1 121 121 GLU N N 15 117.196 0.2 . . . . . . 206 GLU N . 26998 1 85 . 1 1 122 122 ARG H H 1 7.168 0.02 . . . . . . 207 ARG HN . 26998 1 86 . 1 1 122 122 ARG N N 15 117.938 0.2 . . . . . . 207 ARG N . 26998 1 87 . 1 1 123 123 VAL H H 1 8.251 0.02 . . . . . . 208 VAL HN . 26998 1 88 . 1 1 123 123 VAL N N 15 120.382 0.2 . . . . . . 208 VAL N . 26998 1 89 . 1 1 124 124 VAL H H 1 9.024 0.02 . . . . . . 209 VAL HN . 26998 1 90 . 1 1 124 124 VAL N N 15 119.339 0.2 . . . . . . 209 VAL N . 26998 1 91 . 1 1 125 125 GLU H H 1 8.101 0.02 . . . . . . 210 GLU HN . 26998 1 92 . 1 1 125 125 GLU N N 15 121.221 0.2 . . . . . . 210 GLU N . 26998 1 93 . 1 1 126 126 GLN H H 1 7.121 0.02 . . . . . . 211 GLN HN . 26998 1 94 . 1 1 126 126 GLN N N 15 114.782 0.2 . . . . . . 211 GLN N . 26998 1 95 . 1 1 127 127 MET H H 1 7.917 0.02 . . . . . . 212 MET HN . 26998 1 96 . 1 1 127 127 MET N N 15 119.426 0.2 . . . . . . 212 MET N . 26998 1 97 . 1 1 128 128 CYS H H 1 9.224 0.02 . . . . . . 213 CYS HN . 26998 1 98 . 1 1 128 128 CYS N N 15 118.960 0.2 . . . . . . 213 CYS N . 26998 1 99 . 1 1 129 129 ILE H H 1 8.319 0.02 . . . . . . 214 ILE HN . 26998 1 100 . 1 1 129 129 ILE N N 15 123.579 0.2 . . . . . . 214 ILE N . 26998 1 101 . 1 1 131 131 GLN H H 1 8.694 0.02 . . . . . . 216 GLN HN . 26998 1 102 . 1 1 131 131 GLN N N 15 122.497 0.2 . . . . . . 216 GLN N . 26998 1 103 . 1 1 132 132 TYR H H 1 8.466 0.02 . . . . . . 217 TYR HN . 26998 1 104 . 1 1 132 132 TYR N N 15 119.822 0.2 . . . . . . 217 TYR N . 26998 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 26998 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 '3D CBCA(CO)NH' . . . 26998 2 2 '3D HNCACB' . . . 26998 2 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 60 60 GLU H H 1 8.302 0.02 . . . . . . 145 GLU HN . 26998 2 2 . 1 1 60 60 GLU N N 15 119.727 0.2 . . . . . . 145 GLU N . 26998 2 3 . 1 1 64 64 TYR H H 1 8.832 0.02 . . . . . . 149 TYR HN . 26998 2 4 . 1 1 64 64 TYR N N 15 119.392 0.2 . . . . . . 149 TYR N . 26998 2 5 . 1 1 66 66 GLU H H 1 7.952 0.02 . . . . . . 151 GLU HN . 26998 2 6 . 1 1 66 66 GLU N N 15 115.707 0.2 . . . . . . 151 GLU N . 26998 2 7 . 1 1 67 67 ASN H H 1 7.529 0.02 . . . . . . 152 ASN HN . 26998 2 8 . 1 1 67 67 ASN N N 15 115.044 0.2 . . . . . . 152 ASN N . 26998 2 9 . 1 1 71 71 TYR H H 1 7.412 0.02 . . . . . . 156 TYR HN . 26998 2 10 . 1 1 71 71 TYR N N 15 120.678 0.2 . . . . . . 156 TYR N . 26998 2 11 . 1 1 75 75 VAL H H 1 8.471 0.02 . . . . . . 160 VAL HN . 26998 2 12 . 1 1 75 75 VAL N N 15 112.673 0.2 . . . . . . 160 VAL N . 26998 2 13 . 1 1 76 76 TYR H H 1 8.433 0.02 . . . . . . 161 TYR HN . 26998 2 14 . 1 1 76 76 TYR N N 15 121.291 0.2 . . . . . . 161 TYR N . 26998 2 15 . 1 1 77 77 TYR H H 1 8.537 0.02 . . . . . . 162 TYR HN . 26998 2 16 . 1 1 77 77 TYR N N 15 111.187 0.2 . . . . . . 162 TYR N . 26998 2 17 . 1 1 78 78 ARG H H 1 7.878 0.02 . . . . . . 163 ARG HN . 26998 2 18 . 1 1 78 78 ARG N N 15 120.357 0.2 . . . . . . 163 ARG N . 26998 2 19 . 1 1 80 80 VAL H H 1 8.561 0.02 . . . . . . 165 VAL HN . 26998 2 20 . 1 1 80 80 VAL N N 15 118.412 0.2 . . . . . . 165 VAL N . 26998 2 21 . 1 1 92 92 ASP H H 1 7.241 0.02 . . . . . . 177 ASP HN . 26998 2 22 . 1 1 92 92 ASP N N 15 117.922 0.2 . . . . . . 177 ASP N . 26998 2 23 . 1 1 93 93 CYS H H 1 8.085 0.02 . . . . . . 178 CYS HN . 26998 2 24 . 1 1 93 93 CYS N N 15 118.954 0.2 . . . . . . 178 CYS N . 26998 2 25 . 1 1 94 94 VAL H H 1 9.281 0.02 . . . . . . 179 VAL HN . 26998 2 26 . 1 1 94 94 VAL N N 15 124.399 0.2 . . . . . . 179 VAL N . 26998 2 27 . 1 1 95 95 ASN H H 1 7.608 0.02 . . . . . . 180 ASN HN . 26998 2 28 . 1 1 95 95 ASN N N 15 116.682 0.2 . . . . . . 180 ASN N . 26998 2 29 . 1 1 96 96 ILE H H 1 8.677 0.02 . . . . . . 181 ILE HN . 26998 2 30 . 1 1 96 96 ILE N N 15 118.091 0.2 . . . . . . 181 ILE N . 26998 2 31 . 1 1 97 97 THR H H 1 8.106 0.02 . . . . . . 182 THR HN . 26998 2 32 . 1 1 97 97 THR N N 15 118.049 0.2 . . . . . . 182 THR N . 26998 2 33 . 1 1 98 98 VAL H H 1 8.777 0.02 . . . . . . 183 VAL HN . 26998 2 34 . 1 1 98 98 VAL N N 15 121.118 0.2 . . . . . . 183 VAL N . 26998 2 35 . 1 1 99 99 LYS H H 1 7.886 0.02 . . . . . . 184 LYS HN . 26998 2 36 . 1 1 99 99 LYS N N 15 121.773 0.2 . . . . . . 184 LYS N . 26998 2 37 . 1 1 118 118 LYS H H 1 7.698 0.02 . . . . . . 203 LYS HN . 26998 2 38 . 1 1 118 118 LYS N N 15 119.078 0.2 . . . . . . 203 LYS N . 26998 2 39 . 1 1 119 119 ILE H H 1 7.953 0.02 . . . . . . 204 ILE HN . 26998 2 40 . 1 1 119 119 ILE N N 15 119.505 0.2 . . . . . . 204 ILE N . 26998 2 41 . 1 1 120 120 MET H H 1 8.748 0.02 . . . . . . 205 MET HN . 26998 2 42 . 1 1 120 120 MET N N 15 119.226 0.2 . . . . . . 205 MET N . 26998 2 43 . 1 1 121 121 GLU H H 1 8.574 0.02 . . . . . . 206 GLU HN . 26998 2 44 . 1 1 121 121 GLU N N 15 117.354 0.2 . . . . . . 206 GLU N . 26998 2 45 . 1 1 122 122 ARG H H 1 7.155 0.02 . . . . . . 207 ARG HN . 26998 2 46 . 1 1 122 122 ARG N N 15 117.938 0.2 . . . . . . 207 ARG N . 26998 2 47 . 1 1 123 123 VAL H H 1 8.251 0.02 . . . . . . 208 VAL HN . 26998 2 48 . 1 1 123 123 VAL N N 15 120.382 0.2 . . . . . . 208 VAL N . 26998 2 49 . 1 1 124 124 VAL H H 1 9.055 0.02 . . . . . . 209 VAL HN . 26998 2 50 . 1 1 124 124 VAL N N 15 119.651 0.2 . . . . . . 209 VAL N . 26998 2 51 . 1 1 125 125 GLU H H 1 8.113 0.02 . . . . . . 210 GLU HN . 26998 2 52 . 1 1 125 125 GLU N N 15 121.412 0.2 . . . . . . 210 GLU N . 26998 2 53 . 1 1 126 126 GLN H H 1 7.064 0.02 . . . . . . 211 GLN HN . 26998 2 54 . 1 1 126 126 GLN N N 15 114.656 0.2 . . . . . . 211 GLN N . 26998 2 55 . 1 1 127 127 MET H H 1 7.885 0.02 . . . . . . 212 MET HN . 26998 2 56 . 1 1 127 127 MET N N 15 119.537 0.2 . . . . . . 212 MET N . 26998 2 57 . 1 1 128 128 CYS H H 1 9.245 0.02 . . . . . . 213 CYS HN . 26998 2 58 . 1 1 128 128 CYS N N 15 119.159 0.2 . . . . . . 213 CYS N . 26998 2 59 . 1 1 129 129 ILE H H 1 8.348 0.02 . . . . . . 214 ILE HN . 26998 2 60 . 1 1 129 129 ILE N N 15 123.650 0.2 . . . . . . 214 ILE N . 26998 2 61 . 1 1 130 130 THR H H 1 8.060 0.02 . . . . . . 215 THR HN . 26998 2 62 . 1 1 130 130 THR N N 15 118.255 0.2 . . . . . . 215 THR N . 26998 2 63 . 1 1 131 131 GLN H H 1 8.657 0.02 . . . . . . 216 GLN HN . 26998 2 64 . 1 1 131 131 GLN N N 15 122.622 0.2 . . . . . . 216 GLN N . 26998 2 65 . 1 1 132 132 TYR H H 1 8.492 0.02 . . . . . . 217 TYR HN . 26998 2 66 . 1 1 132 132 TYR N N 15 119.955 0.2 . . . . . . 217 TYR N . 26998 2 stop_ save_