data_4650 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4650 _Entry.Title ; Sheep prion protein synthetic peptide spanning helix 1 and b strand 2 (residues 142 to 166) shows b hairpin structure in solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-10-05 _Entry.Accession_date 2001-03-16 _Entry.Last_release_date 2002-06-26 _Entry.Original_release_date 2002-06-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 S. Kozin . A. . 4650 2 G. Bertho . . . 4650 3 A. Mazur . K. . 4650 4 H. Rabesona . . . 4650 5 J.-P. Girault . . . 4650 6 T. Haertle . . . 4650 7 M. Takahashi . . . 4650 8 P. Debey . . . 4650 9 G. 'Hui Bon Hoa' . . . 4650 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4650 coupling_constants 1 4650 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 201 4650 'coupling constants' 19 4650 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 . . 2002-06-26 2000-10-05 original author . 4650 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5405 'Same protein in TFE/D2O solution.' 4650 PDB 1G04 'BMRB Entry Tracking System' 4650 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4650 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11577109 _Citation.Full_citation . _Citation.Title ; Structural Duality of a Peptide from Sheep Prion Protein may be One of the Causes of Prion Conversion ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 276 _Citation.Journal_issue 49 _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 46364 _Citation.Page_last 46370 _Citation.Year 2001 _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.Entry_ID _Citation_author.Citation_ID 1 S. Kozin . A. . 4650 1 2 G. Bertho . . . 4650 1 3 A. Mazur . K. . 4650 1 4 H. Rabesona . . . 4650 1 5 J.-P. Girault . . . 4650 1 6 T. Haertle . . . 4650 1 7 M. Takahashi . . . 4650 1 8 P. Debey . . . 4650 1 9 G. 'Hui Bon Hoa' . . . 4650 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'beta hairpin' 4650 1 helix 4650 1 peptide 4650 1 prion 4650 1 'solution structure' 4650 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PrP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PrP _Assembly.Entry_ID 4650 _Assembly.ID 1 _Assembly.Name 'SHEEP PRION PEPTIDE' _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4650 1 stop_ 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 'SHEEP PRION PEPTIDE' 1 $PrP . . . native . . . . . 4650 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1G04 . . . . . . 4650 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID PrP abbreviation 4650 1 'SHEEP PRION PEPTIDE' system 4650 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PrP _Entity.Sf_category entity _Entity.Sf_framecode PrP _Entity.Entry_ID 4650 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Major Prion Protein' _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 ; GNDYEDRYYRENMYRYPNQV YYRPVC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 no BMRB 15394 . "rpp mutation S173N" . . . . . 96.15 138 100.00 100.00 4.79e-08 . . . . 4650 1 2 no BMRB 15399 . "rpp I214V" . . . . . 96.15 138 100.00 100.00 3.63e-08 . . . . 4650 1 3 no BMRB 16328 . prion_protein . . . . . 96.15 145 100.00 100.00 3.58e-08 . . . . 4650 1 4 no BMRB 16616 . prion . . . . . 96.15 145 100.00 100.00 3.34e-08 . . . . 4650 1 5 no BMRB 25250 . PrPdelta190-197 . . . . . 96.15 146 100.00 100.00 5.68e-08 . . . . 4650 1 6 no BMRB 25251 . PrPdelta193-196 . . . . . 96.15 150 100.00 100.00 5.08e-08 . . . . 4650 1 7 no PDB 1G04 . "Solution Structure Of Synthetic 26-Mer Peptide Containing 145-169 Sheep Prion Protein Segment And C-Terminal Cysteine" . . . . . 100.00 26 100.00 100.00 3.21e-08 . . . . 4650 1 8 no PDB 1M25 . "Structure Of Synthetic 26-Mer Peptide Containing 145-169 Sheep Prion Protein Segment And C-Terminal Cysteine In Tfe Solution" . . . . . 100.00 26 100.00 100.00 3.21e-08 . . . . 4650 1 9 no PDB 1TPX . "Ovine Recombinant Prp(114-234), Arq Variant In Complex With The Fab Of The Vrq14 Antibody" . . . . . 96.15 121 100.00 100.00 4.94e-08 . . . . 4650 1 10 no PDB 1TQB . "Ovine Recombinant Prp(114-234), Vrq Variant In Complex With The Fab Of The Vrq14 Antibody" . . . . . 96.15 102 100.00 100.00 8.32e-08 . . . . 4650 1 11 no PDB 1TQC . "Ovine Recombinant Prp(114-234), Arr Variant In Complex With The Vrq14 Fab Fragment (Igg2a)" . . . . . 96.15 102 100.00 100.00 8.94e-08 . . . . 4650 1 12 no PDB 1XYJ . "Nmr Structure Of The Cat Prion Protein" . . . . . 96.15 111 100.00 100.00 9.27e-08 . . . . 4650 1 13 no PDB 1XYU . "Solution Structure Of The Sheep Prion Protein With Polymorphism H168" . . . . . 96.15 111 100.00 100.00 8.03e-08 . . . . 4650 1 14 no PDB 1XYW . "Elk Prion Protein" . . . . . 96.15 111 100.00 100.00 8.81e-08 . . . . 4650 1 15 no PDB 1Y2S . "Ovine Prion Protein Variant R168" . . . . . 96.15 113 100.00 100.00 8.03e-08 . . . . 4650 1 16 no PDB 2FJ3 . "Nmr Solution Of Rabbit Prion Protein (91-228)" . . . . . 96.15 138 100.00 100.00 3.66e-08 . . . . 4650 1 17 no PDB 2JOH . "Nmr Structure Of Rabbit Prion Protein Mutation S173n" . . . . . 96.15 148 100.00 100.00 3.46e-08 . . . . 4650 1 18 no PDB 2JOM . "Nmr Structure Of Rabbit Prion Protein Mutation I214v" . . . . . 96.15 148 100.00 100.00 3.04e-08 . . . . 4650 1 19 no PDB 3O79 . "Crystal Structure Of Wild-Type Rabbit Prp 126-230" . . . . . 96.15 105 100.00 100.00 5.11e-08 . . . . 4650 1 20 no PDB 4HLS . "Crystal Structure Of Mutant Rabbit Prp 121-230 (s170n)" . . . . . 96.15 132 100.00 100.00 3.82e-08 . . . . 4650 1 21 no PDB 4HMM . "Crystal Structure Of Mutant Rabbit Prp 121-230 (s174n)" . . . . . 96.15 132 100.00 100.00 3.82e-08 . . . . 4650 1 22 no PDB 4HMR . "Crystal Structure Of Mutant Rabbit Prp 121-230 (s170n/s174n)" . . . . . 96.15 132 100.00 100.00 4.35e-08 . . . . 4650 1 23 no PDB 4YXH . "Crystal Structure Of Deer Prion Protein Complexed With Pom1 Fab" . . . . . 96.15 135 100.00 100.00 7.24e-08 . . . . 4650 1 24 no PDB 4YXK . "Crystal Structure Of Elk Prion Protein Complexed With Pom1 Fab" . . . . . 96.15 135 100.00 100.00 6.96e-08 . . . . 4650 1 25 no DBJ BAA07376 . "PrP [Ovis sp.]" . . . . . 96.15 256 100.00 100.00 1.59e-09 . . . . 4650 1 26 no DBJ BAB69955 . "prion protein [Ovis aries musimon]" . . . . . 96.15 256 100.00 100.00 1.59e-09 . . . . 4650 1 27 no DBJ BAB69956 . "prion protein [Ovis aries musimon]" . . . . . 96.15 256 100.00 100.00 1.59e-09 . . . . 4650 1 28 no DBJ BAD51981 . "prion protein [Macaca fascicularis]" . . . . . 96.15 253 100.00 100.00 1.99e-09 . . . . 4650 1 29 no DBJ BAE91721 . "unnamed protein product [Macaca fascicularis]" . . . . . 96.15 253 100.00 100.00 1.99e-09 . . . . 4650 1 30 no EMBL CAA04234 . "Prion protein [Ovis aries]" . . . . . 96.15 256 100.00 100.00 1.59e-09 . . . . 4650 1 31 no EMBL CAA04235 . "Prion protein [Ovis aries]" . . . . . 96.15 256 100.00 100.00 1.71e-09 . . . . 4650 1 32 no EMBL CAA04236 . "Prion protein [Ovis aries]" . . . . . 96.15 256 100.00 100.00 1.32e-09 . . . . 4650 1 33 no EMBL CAA04272 . "Prion protein [Ovis aries]" . . . . . 96.15 256 100.00 100.00 1.59e-09 . . . . 4650 1 34 no EMBL CAA04273 . "Prion protein [Ovis aries]" . . . . . 96.15 256 100.00 100.00 1.59e-09 . . . . 4650 1 35 no GB AAA68634 . "major prion protein precursor [Ateles paniscus x Ateles fusciceps]" . . . . . 96.15 252 100.00 100.00 1.22e-07 . . . . 4650 1 36 no GB AAA68635 . "major prion protein precursor [Macaca mulatta]" . . . . . 96.15 253 100.00 100.00 1.99e-09 . . . . 4650 1 37 no GB AAA68941 . "prion protein precursor [Odocoileus hemionus hemionus]" . . . . . 96.15 256 100.00 100.00 2.07e-09 . . . . 4650 1 38 no GB AAB03105 . "prion protein [Trachypithecus francoisi]" . . . . . 96.15 253 100.00 100.00 2.03e-09 . . . . 4650 1 39 no GB AAB50623 . "prion protein, partial [Lophocebus aterrimus]" . . . . . 96.15 238 100.00 100.00 3.27e-09 . . . . 4650 1 40 no PRF 1921132A . "PrP protein" . . . . . 96.15 256 100.00 100.00 1.59e-09 . . . . 4650 1 41 no REF NP_001009481 . "major prion protein precursor [Ovis aries]" . . . . . 96.15 256 100.00 100.00 1.59e-09 . . . . 4650 1 42 no REF NP_001040617 . "major prion protein precursor [Macaca mulatta]" . . . . . 96.15 253 100.00 100.00 1.99e-09 . . . . 4650 1 43 no REF NP_001075490 . "major prion protein precursor [Oryctolagus cuniculus]" . . . . . 96.15 254 100.00 100.00 8.54e-10 . . . . 4650 1 44 no REF NP_001124544 . "major prion protein precursor [Pongo abelii]" . . . . . 96.15 253 100.00 100.00 2.63e-09 . . . . 4650 1 45 no REF NP_001137270 . "major prion protein precursor [Equus caballus]" . . . . . 96.15 255 100.00 100.00 9.51e-10 . . . . 4650 1 46 no SP O18754 . "RecName: Full=Major prion protein; Short=PrP; AltName: CD_antigen=CD230; Flags: Precursor" . . . . . 96.15 256 100.00 100.00 1.96e-09 . . . . 4650 1 47 no SP P23907 . "RecName: Full=Major prion protein; Short=PrP; AltName: CD_antigen=CD230; Flags: Precursor" . . . . . 96.15 256 100.00 100.00 1.71e-09 . . . . 4650 1 48 no SP P40245 . "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" . . . . . 96.15 239 100.00 100.00 6.33e-09 . . . . 4650 1 49 no SP P40246 . "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" . . . . . 96.15 232 100.00 100.00 1.01e-07 . . . . 4650 1 50 no SP P40247 . "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" . . . . . 96.15 252 100.00 100.00 3.04e-09 . . . . 4650 1 51 no TPE CAJ43808 . "TPA: prion protein PrP [Pongo abelii]" . . . . . 96.15 253 100.00 100.00 2.63e-09 . . . . 4650 1 52 no TPE CAL59564 . "TPA: prion protein PrP [Pteropus vampyrus]" . . . . . 96.15 264 100.00 100.00 1.39e-09 . . . . 4650 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Major Prion Protein' common 4650 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 1 145 GLY . 4650 1 2 146 ASN . 4650 1 3 147 ASP . 4650 1 4 148 TYR . 4650 1 5 149 GLU . 4650 1 6 150 ASP . 4650 1 7 151 ARG . 4650 1 8 152 TYR . 4650 1 9 153 TYR . 4650 1 10 154 ARG . 4650 1 11 155 GLU . 4650 1 12 156 ASN . 4650 1 13 157 MET . 4650 1 14 158 TYR . 4650 1 15 159 ARG . 4650 1 16 160 TYR . 4650 1 17 161 PRO . 4650 1 18 162 ASN . 4650 1 19 163 GLN . 4650 1 20 164 VAL . 4650 1 21 165 TYR . 4650 1 22 166 TYR . 4650 1 23 167 ARG . 4650 1 24 168 PRO . 4650 1 25 169 VAL . 4650 1 26 . CYS . 4650 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 4650 1 . ASN 2 2 4650 1 . ASP 3 3 4650 1 . TYR 4 4 4650 1 . GLU 5 5 4650 1 . ASP 6 6 4650 1 . ARG 7 7 4650 1 . TYR 8 8 4650 1 . TYR 9 9 4650 1 . ARG 10 10 4650 1 . GLU 11 11 4650 1 . ASN 12 12 4650 1 . MET 13 13 4650 1 . TYR 14 14 4650 1 . ARG 15 15 4650 1 . TYR 16 16 4650 1 . PRO 17 17 4650 1 . ASN 18 18 4650 1 . GLN 19 19 4650 1 . VAL 20 20 4650 1 . TYR 21 21 4650 1 . TYR 22 22 4650 1 . ARG 23 23 4650 1 . PRO 24 24 4650 1 . VAL 25 25 4650 1 . CYS 26 26 4650 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 4650 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PrP . 9940 organism . 'Ovis aries' Sheep . . Eukaryota Metazoa Ovis aries . . . . . . . . . . . . . . . . . . . . . 4650 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 4650 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PrP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4650 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4650 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Major Prion Protein' . . . 1 $PrP . . 4.5 . . mM . . . . 4650 1 2 'sodium phosphate' . . . . . . . 10 . . mM . . . . 4650 1 3 H2O . . . . . . . 90 . . % . . . . 4650 1 4 D2O . . . . . . . 10 . . % . . . . 4650 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4650 _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' 15 . mM 4650 1 pH 6.5 . pH 4650 1 pressure 1 . atm 4650 1 temperature 278 . K 4650 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4650 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.1 _Software.Details 'Bruker software' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 4650 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 4650 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4650 _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 AMX . 500 . . . 4650 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 4650 _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 '1D, 2D DQF-COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4650 1 2 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4650 1 3 '2D ROESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4650 1 4 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4650 1 5 'PFG HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4650 1 6 'PFG HMBC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4650 1 7 '2D 1H-13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4650 1 8 '2D 1H-13C HMBC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4650 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4650 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4650 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4650 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 4650 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 HA2 H 1 3.83 0.01 . 1 . . . . . . . . 4650 1 2 . 1 1 1 1 GLY HA3 H 1 3.83 0.01 . 1 . . . . . . . . 4650 1 3 . 1 1 2 2 ASN H H 1 8.77 0.01 . 1 . . . . . . . . 4650 1 4 . 1 1 2 2 ASN HA H 1 4.71 0.01 . 1 . . . . . . . . 4650 1 5 . 1 1 2 2 ASN HB2 H 1 2.68 0.01 . 1 . . . . . . . . 4650 1 6 . 1 1 2 2 ASN HB3 H 1 2.68 0.01 . 1 . . . . . . . . 4650 1 7 . 1 1 2 2 ASN HD21 H 1 7.02 0.01 . 2 . . . . . . . . 4650 1 8 . 1 1 2 2 ASN HD22 H 1 7.66 0.01 . 2 . . . . . . . . 4650 1 9 . 1 1 3 3 ASP H H 1 8.665 0.01 . 1 . . . . . . . . 4650 1 10 . 1 1 3 3 ASP HA H 1 4.67 0.01 . 1 . . . . . . . . 4650 1 11 . 1 1 3 3 ASP HB2 H 1 2.80 0.01 . 2 . . . . . . . . 4650 1 12 . 1 1 3 3 ASP HB3 H 1 2.84 0.01 . 2 . . . . . . . . 4650 1 13 . 1 1 4 4 TYR H H 1 8.35 0.01 . 1 . . . . . . . . 4650 1 14 . 1 1 4 4 TYR HA H 1 4.40 0.01 . 1 . . . . . . . . 4650 1 15 . 1 1 4 4 TYR HB2 H 1 3.00 0.01 . 1 . . . . . . . . 4650 1 16 . 1 1 4 4 TYR HB3 H 1 3.00 0.01 . 1 . . . . . . . . 4650 1 17 . 1 1 4 4 TYR HD1 H 1 7.045 0.01 . 1 . . . . . . . . 4650 1 18 . 1 1 4 4 TYR HD2 H 1 7.045 0.01 . 1 . . . . . . . . 4650 1 19 . 1 1 4 4 TYR HE1 H 1 6.775 0.01 . 1 . . . . . . . . 4650 1 20 . 1 1 4 4 TYR HE2 H 1 6.775 0.01 . 1 . . . . . . . . 4650 1 21 . 1 1 5 5 GLU H H 1 8.27 0.01 . 1 . . . . . . . . 4650 1 22 . 1 1 5 5 GLU HA H 1 4.175 0.01 . 1 . . . . . . . . 4650 1 23 . 1 1 5 5 GLU HB2 H 1 1.94 0.01 . 2 . . . . . . . . 4650 1 24 . 1 1 5 5 GLU HB3 H 1 2.05 0.01 . 2 . . . . . . . . 4650 1 25 . 1 1 5 5 GLU HG2 H 1 2.36 0.01 . 1 . . . . . . . . 4650 1 26 . 1 1 5 5 GLU HG3 H 1 2.36 0.01 . 1 . . . . . . . . 4650 1 27 . 1 1 6 6 ASP H H 1 8.31 0.01 . 1 . . . . . . . . 4650 1 28 . 1 1 6 6 ASP HA H 1 4.60 0.01 . 1 . . . . . . . . 4650 1 29 . 1 1 6 6 ASP HB2 H 1 2.89 0.01 . 1 . . . . . . . . 4650 1 30 . 1 1 6 6 ASP HB3 H 1 2.89 0.01 . 1 . . . . . . . . 4650 1 31 . 1 1 7 7 ARG H H 1 8.18 0.01 . 1 . . . . . . . . 4650 1 32 . 1 1 7 7 ARG HA H 1 4.11 0.01 . 1 . . . . . . . . 4650 1 33 . 1 1 7 7 ARG HB2 H 1 1.34 0.01 . 2 . . . . . . . . 4650 1 34 . 1 1 7 7 ARG HB3 H 1 1.64 0.01 . 2 . . . . . . . . 4650 1 35 . 1 1 7 7 ARG HG2 H 1 1.35 0.01 . 1 . . . . . . . . 4650 1 36 . 1 1 7 7 ARG HG3 H 1 1.35 0.01 . 1 . . . . . . . . 4650 1 37 . 1 1 7 7 ARG HD2 H 1 3.02 0.01 . 1 . . . . . . . . 4650 1 38 . 1 1 7 7 ARG HD3 H 1 3.02 0.01 . 1 . . . . . . . . 4650 1 39 . 1 1 7 7 ARG HE H 1 7.09 0.01 . 1 . . . . . . . . 4650 1 40 . 1 1 7 7 ARG HH11 H 1 6.46 0.01 . 1 . . . . . . . . 4650 1 41 . 1 1 7 7 ARG HH12 H 1 6.46 0.01 . 1 . . . . . . . . 4650 1 42 . 1 1 7 7 ARG HH21 H 1 6.89 0.01 . 1 . . . . . . . . 4650 1 43 . 1 1 7 7 ARG HH22 H 1 6.89 0.01 . 1 . . . . . . . . 4650 1 44 . 1 1 8 8 TYR H H 1 8.11 0.01 . 1 . . . . . . . . 4650 1 45 . 1 1 8 8 TYR HA H 1 4.46 0.01 . 1 . . . . . . . . 4650 1 46 . 1 1 8 8 TYR HB2 H 1 2.84 0.01 . 2 . . . . . . . . 4650 1 47 . 1 1 8 8 TYR HB3 H 1 2.99 0.01 . 2 . . . . . . . . 4650 1 48 . 1 1 8 8 TYR HD1 H 1 6.98 0.01 . 1 . . . . . . . . 4650 1 49 . 1 1 8 8 TYR HD2 H 1 6.98 0.01 . 1 . . . . . . . . 4650 1 50 . 1 1 8 8 TYR HE1 H 1 6.72 0.01 . 1 . . . . . . . . 4650 1 51 . 1 1 8 8 TYR HE2 H 1 6.72 0.01 . 1 . . . . . . . . 4650 1 52 . 1 1 9 9 TYR H H 1 8.04 0.01 . 1 . . . . . . . . 4650 1 53 . 1 1 9 9 TYR HA H 1 4.405 0.01 . 1 . . . . . . . . 4650 1 54 . 1 1 9 9 TYR HB2 H 1 3.00 0.01 . 1 . . . . . . . . 4650 1 55 . 1 1 9 9 TYR HB3 H 1 3.00 0.01 . 1 . . . . . . . . 4650 1 56 . 1 1 9 9 TYR HD1 H 1 7.05 0.01 . 1 . . . . . . . . 4650 1 57 . 1 1 9 9 TYR HD2 H 1 7.05 0.01 . 1 . . . . . . . . 4650 1 58 . 1 1 9 9 TYR HE1 H 1 6.76 0.01 . 1 . . . . . . . . 4650 1 59 . 1 1 9 9 TYR HE2 H 1 6.76 0.01 . 1 . . . . . . . . 4650 1 60 . 1 1 10 10 ARG H H 1 8.18 0.01 . 1 . . . . . . . . 4650 1 61 . 1 1 10 10 ARG HA H 1 4.11 0.01 . 1 . . . . . . . . 4650 1 62 . 1 1 10 10 ARG HB2 H 1 1.70 0.01 . 2 . . . . . . . . 4650 1 63 . 1 1 10 10 ARG HB3 H 1 1.80 0.01 . 2 . . . . . . . . 4650 1 64 . 1 1 10 10 ARG HG2 H 1 1.56 0.01 . 1 . . . . . . . . 4650 1 65 . 1 1 10 10 ARG HG3 H 1 1.56 0.01 . 1 . . . . . . . . 4650 1 66 . 1 1 10 10 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4650 1 67 . 1 1 10 10 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4650 1 68 . 1 1 10 10 ARG HE H 1 7.22 0.01 . 1 . . . . . . . . 4650 1 69 . 1 1 10 10 ARG HH11 H 1 6.46 0.01 . 1 . . . . . . . . 4650 1 70 . 1 1 10 10 ARG HH12 H 1 6.46 0.01 . 1 . . . . . . . . 4650 1 71 . 1 1 10 10 ARG HH21 H 1 6.89 0.01 . 1 . . . . . . . . 4650 1 72 . 1 1 10 10 ARG HH22 H 1 6.89 0.01 . 1 . . . . . . . . 4650 1 73 . 1 1 11 11 GLU H H 1 8.27 0.01 . 1 . . . . . . . . 4650 1 74 . 1 1 11 11 GLU HA H 1 4.20 0.01 . 1 . . . . . . . . 4650 1 75 . 1 1 11 11 GLU HB2 H 1 1.98 0.01 . 2 . . . . . . . . 4650 1 76 . 1 1 11 11 GLU HB3 H 1 2.06 0.01 . 2 . . . . . . . . 4650 1 77 . 1 1 11 11 GLU HG2 H 1 2.47 0.01 . 1 . . . . . . . . 4650 1 78 . 1 1 11 11 GLU HG3 H 1 2.47 0.01 . 1 . . . . . . . . 4650 1 79 . 1 1 12 12 ASN H H 1 8.33 0.01 . 1 . . . . . . . . 4650 1 80 . 1 1 12 12 ASN HA H 1 4.61 0.01 . 1 . . . . . . . . 4650 1 81 . 1 1 12 12 ASN HB2 H 1 2.69 0.01 . 2 . . . . . . . . 4650 1 82 . 1 1 12 12 ASN HB3 H 1 2.75 0.01 . 2 . . . . . . . . 4650 1 83 . 1 1 12 12 ASN HD21 H 1 6.94 0.01 . 2 . . . . . . . . 4650 1 84 . 1 1 12 12 ASN HD22 H 1 7.56 0.01 . 2 . . . . . . . . 4650 1 85 . 1 1 13 13 MET H H 1 8.11 0.01 . 1 . . . . . . . . 4650 1 86 . 1 1 13 13 MET HA H 1 4.28 0.01 . 1 . . . . . . . . 4650 1 87 . 1 1 13 13 MET HB2 H 1 1.85 0.01 . 1 . . . . . . . . 4650 1 88 . 1 1 13 13 MET HB3 H 1 1.85 0.01 . 1 . . . . . . . . 4650 1 89 . 1 1 13 13 MET HG2 H 1 2.30 0.01 . 1 . . . . . . . . 4650 1 90 . 1 1 13 13 MET HG3 H 1 2.30 0.01 . 1 . . . . . . . . 4650 1 91 . 1 1 13 13 MET HE1 H 1 1.98 0.01 . 1 . . . . . . . . 4650 1 92 . 1 1 13 13 MET HE2 H 1 1.98 0.01 . 1 . . . . . . . . 4650 1 93 . 1 1 13 13 MET HE3 H 1 1.98 0.01 . 1 . . . . . . . . 4650 1 94 . 1 1 14 14 TYR H H 1 8.19 0.01 . 1 . . . . . . . . 4650 1 95 . 1 1 14 14 TYR HA H 1 4.49 0.01 . 1 . . . . . . . . 4650 1 96 . 1 1 14 14 TYR HB2 H 1 2.855 0.01 . 1 . . . . . . . . 4650 1 97 . 1 1 14 14 TYR HB3 H 1 2.855 0.01 . 1 . . . . . . . . 4650 1 98 . 1 1 14 14 TYR HD1 H 1 7.09 0.01 . 1 . . . . . . . . 4650 1 99 . 1 1 14 14 TYR HD2 H 1 7.09 0.01 . 1 . . . . . . . . 4650 1 100 . 1 1 14 14 TYR HE1 H 1 6.84 0.01 . 1 . . . . . . . . 4650 1 101 . 1 1 14 14 TYR HE2 H 1 6.84 0.01 . 1 . . . . . . . . 4650 1 102 . 1 1 15 15 ARG H H 1 7.89 0.01 . 1 . . . . . . . . 4650 1 103 . 1 1 15 15 ARG HA H 1 4.175 0.01 . 1 . . . . . . . . 4650 1 104 . 1 1 15 15 ARG HB2 H 1 1.28 0.01 . 2 . . . . . . . . 4650 1 105 . 1 1 15 15 ARG HB3 H 1 1.51 0.01 . 2 . . . . . . . . 4650 1 106 . 1 1 15 15 ARG HG2 H 1 1.34 0.01 . 1 . . . . . . . . 4650 1 107 . 1 1 15 15 ARG HG3 H 1 1.34 0.01 . 1 . . . . . . . . 4650 1 108 . 1 1 15 15 ARG HD2 H 1 3.015 0.01 . 1 . . . . . . . . 4650 1 109 . 1 1 15 15 ARG HD3 H 1 3.015 0.01 . 1 . . . . . . . . 4650 1 110 . 1 1 15 15 ARG HE H 1 7.10 0.01 . 1 . . . . . . . . 4650 1 111 . 1 1 15 15 ARG HH11 H 1 6.46 0.01 . 1 . . . . . . . . 4650 1 112 . 1 1 15 15 ARG HH12 H 1 6.46 0.01 . 1 . . . . . . . . 4650 1 113 . 1 1 15 15 ARG HH21 H 1 6.89 0.01 . 1 . . . . . . . . 4650 1 114 . 1 1 15 15 ARG HH22 H 1 6.89 0.01 . 1 . . . . . . . . 4650 1 115 . 1 1 16 16 TYR H H 1 8.13 0.01 . 1 . . . . . . . . 4650 1 116 . 1 1 16 16 TYR HA H 1 4.79 0.01 . 1 . . . . . . . . 4650 1 117 . 1 1 16 16 TYR HB2 H 1 2.81 0.01 . 2 . . . . . . . . 4650 1 118 . 1 1 16 16 TYR HB3 H 1 3.08 0.01 . 2 . . . . . . . . 4650 1 119 . 1 1 16 16 TYR HD1 H 1 7.16 0.01 . 1 . . . . . . . . 4650 1 120 . 1 1 16 16 TYR HD2 H 1 7.16 0.01 . 1 . . . . . . . . 4650 1 121 . 1 1 16 16 TYR HE1 H 1 6.80 0.01 . 1 . . . . . . . . 4650 1 122 . 1 1 16 16 TYR HE2 H 1 6.80 0.01 . 1 . . . . . . . . 4650 1 123 . 1 1 17 17 PRO HA H 1 4.38 0.01 . 1 . . . . . . . . 4650 1 124 . 1 1 17 17 PRO HB2 H 1 1.92 0.01 . 2 . . . . . . . . 4650 1 125 . 1 1 17 17 PRO HB3 H 1 2.28 0.01 . 2 . . . . . . . . 4650 1 126 . 1 1 17 17 PRO HG2 H 1 2.00 0.01 . 1 . . . . . . . . 4650 1 127 . 1 1 17 17 PRO HG3 H 1 2.00 0.01 . 1 . . . . . . . . 4650 1 128 . 1 1 17 17 PRO HD2 H 1 3.625 0.01 . 1 . . . . . . . . 4650 1 129 . 1 1 17 17 PRO HD3 H 1 3.75 0.01 . 1 . . . . . . . . 4650 1 130 . 1 1 18 18 ASN H H 1 8.59 0.01 . 1 . . . . . . . . 4650 1 131 . 1 1 18 18 ASN HA H 1 4.625 0.01 . 1 . . . . . . . . 4650 1 132 . 1 1 18 18 ASN HB2 H 1 2.83 0.01 . 1 . . . . . . . . 4650 1 133 . 1 1 18 18 ASN HB3 H 1 2.83 0.01 . 1 . . . . . . . . 4650 1 134 . 1 1 18 18 ASN HD21 H 1 7.02 0.01 . 2 . . . . . . . . 4650 1 135 . 1 1 18 18 ASN HD22 H 1 7.72 0.01 . 2 . . . . . . . . 4650 1 136 . 1 1 19 19 GLN H H 1 8.21 0.01 . 1 . . . . . . . . 4650 1 137 . 1 1 19 19 GLN HA H 1 4.29 0.01 . 1 . . . . . . . . 4650 1 138 . 1 1 19 19 GLN HB2 H 1 1.91 0.01 . 1 . . . . . . . . 4650 1 139 . 1 1 19 19 GLN HB3 H 1 1.91 0.01 . 1 . . . . . . . . 4650 1 140 . 1 1 19 19 GLN HG2 H 1 2.23 0.01 . 2 . . . . . . . . 4650 1 141 . 1 1 19 19 GLN HG3 H 1 2.245 0.01 . 2 . . . . . . . . 4650 1 142 . 1 1 19 19 GLN HE21 H 1 6.92 0.01 . 2 . . . . . . . . 4650 1 143 . 1 1 19 19 GLN HE22 H 1 7.55 0.01 . 2 . . . . . . . . 4650 1 144 . 1 1 20 20 VAL H H 1 8.225 0.01 . 1 . . . . . . . . 4650 1 145 . 1 1 20 20 VAL HA H 1 3.99 0.01 . 1 . . . . . . . . 4650 1 146 . 1 1 20 20 VAL HB H 1 1.92 0.01 . 1 . . . . . . . . 4650 1 147 . 1 1 20 20 VAL HG11 H 1 0.85 0.01 . 2 . . . . . . . . 4650 1 148 . 1 1 20 20 VAL HG12 H 1 0.85 0.01 . 2 . . . . . . . . 4650 1 149 . 1 1 20 20 VAL HG13 H 1 0.85 0.01 . 2 . . . . . . . . 4650 1 150 . 1 1 20 20 VAL HG21 H 1 0.73 0.01 . 2 . . . . . . . . 4650 1 151 . 1 1 20 20 VAL HG22 H 1 0.73 0.01 . 2 . . . . . . . . 4650 1 152 . 1 1 20 20 VAL HG23 H 1 0.73 0.01 . 2 . . . . . . . . 4650 1 153 . 1 1 21 21 TYR H H 1 8.315 0.01 . 1 . . . . . . . . 4650 1 154 . 1 1 21 21 TYR HA H 1 4.545 0.01 . 1 . . . . . . . . 4650 1 155 . 1 1 21 21 TYR HB2 H 1 2.85 0.01 . 2 . . . . . . . . 4650 1 156 . 1 1 21 21 TYR HB3 H 1 2.89 0.01 . 2 . . . . . . . . 4650 1 157 . 1 1 21 21 TYR HD1 H 1 7.02 0.01 . 1 . . . . . . . . 4650 1 158 . 1 1 21 21 TYR HD2 H 1 7.02 0.01 . 1 . . . . . . . . 4650 1 159 . 1 1 21 21 TYR HE1 H 1 6.75 0.01 . 1 . . . . . . . . 4650 1 160 . 1 1 21 21 TYR HE2 H 1 6.75 0.01 . 1 . . . . . . . . 4650 1 161 . 1 1 22 22 TYR H H 1 8.18 0.01 . 1 . . . . . . . . 4650 1 162 . 1 1 22 22 TYR HA H 1 4.52 0.01 . 1 . . . . . . . . 4650 1 163 . 1 1 22 22 TYR HB2 H 1 2.855 0.01 . 2 . . . . . . . . 4650 1 164 . 1 1 22 22 TYR HB3 H 1 3.00 0.01 . 2 . . . . . . . . 4650 1 165 . 1 1 22 22 TYR HD1 H 1 7.01 0.01 . 1 . . . . . . . . 4650 1 166 . 1 1 22 22 TYR HD2 H 1 7.01 0.01 . 1 . . . . . . . . 4650 1 167 . 1 1 22 22 TYR HE1 H 1 6.74 0.01 . 1 . . . . . . . . 4650 1 168 . 1 1 22 22 TYR HE2 H 1 6.74 0.01 . 1 . . . . . . . . 4650 1 169 . 1 1 23 23 ARG H H 1 8.19 0.01 . 1 . . . . . . . . 4650 1 170 . 1 1 23 23 ARG HA H 1 4.46 0.01 . 1 . . . . . . . . 4650 1 171 . 1 1 23 23 ARG HB2 H 1 1.63 0.01 . 2 . . . . . . . . 4650 1 172 . 1 1 23 23 ARG HB3 H 1 1.74 0.01 . 2 . . . . . . . . 4650 1 173 . 1 1 23 23 ARG HG2 H 1 1.57 0.01 . 1 . . . . . . . . 4650 1 174 . 1 1 23 23 ARG HG3 H 1 1.57 0.01 . 1 . . . . . . . . 4650 1 175 . 1 1 23 23 ARG HD2 H 1 3.135 0.01 . 1 . . . . . . . . 4650 1 176 . 1 1 23 23 ARG HD3 H 1 3.135 0.01 . 1 . . . . . . . . 4650 1 177 . 1 1 23 23 ARG HE H 1 7.21 0.01 . 1 . . . . . . . . 4650 1 178 . 1 1 23 23 ARG HH11 H 1 6.46 0.01 . 1 . . . . . . . . 4650 1 179 . 1 1 23 23 ARG HH12 H 1 6.46 0.01 . 1 . . . . . . . . 4650 1 180 . 1 1 23 23 ARG HH21 H 1 6.89 0.01 . 1 . . . . . . . . 4650 1 181 . 1 1 23 23 ARG HH22 H 1 6.89 0.01 . 1 . . . . . . . . 4650 1 182 . 1 1 24 24 PRO HA H 1 4.37 0.01 . 1 . . . . . . . . 4650 1 183 . 1 1 24 24 PRO HB2 H 1 1.97 0.01 . 2 . . . . . . . . 4650 1 184 . 1 1 24 24 PRO HB3 H 1 2.28 0.01 . 2 . . . . . . . . 4650 1 185 . 1 1 24 24 PRO HG2 H 1 1.94 0.01 . 1 . . . . . . . . 4650 1 186 . 1 1 24 24 PRO HG3 H 1 1.94 0.01 . 1 . . . . . . . . 4650 1 187 . 1 1 24 24 PRO HD2 H 1 3.56 0.01 . 1 . . . . . . . . 4650 1 188 . 1 1 24 24 PRO HD3 H 1 3.56 0.01 . 1 . . . . . . . . 4650 1 189 . 1 1 25 25 VAL H H 1 8.40 0.01 . 1 . . . . . . . . 4650 1 190 . 1 1 25 25 VAL HA H 1 4.08 0.01 . 1 . . . . . . . . 4650 1 191 . 1 1 25 25 VAL HB H 1 2.07 0.01 . 1 . . . . . . . . 4650 1 192 . 1 1 25 25 VAL HG11 H 1 0.97 0.01 . 1 . . . . . . . . 4650 1 193 . 1 1 25 25 VAL HG12 H 1 0.97 0.01 . 1 . . . . . . . . 4650 1 194 . 1 1 25 25 VAL HG13 H 1 0.97 0.01 . 1 . . . . . . . . 4650 1 195 . 1 1 25 25 VAL HG21 H 1 0.97 0.01 . 1 . . . . . . . . 4650 1 196 . 1 1 25 25 VAL HG22 H 1 0.97 0.01 . 1 . . . . . . . . 4650 1 197 . 1 1 25 25 VAL HG23 H 1 0.97 0.01 . 1 . . . . . . . . 4650 1 198 . 1 1 26 26 CYS H H 1 8.51 0.01 . 1 . . . . . . . . 4650 1 199 . 1 1 26 26 CYS HA H 1 4.56 0.01 . 1 . . . . . . . . 4650 1 200 . 1 1 26 26 CYS HB2 H 1 2.96 0.01 . 1 . . . . . . . . 4650 1 201 . 1 1 26 26 CYS HB3 H 1 2.96 0.01 . 1 . . . . . . . . 4650 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_set_1 _Coupling_constant_list.Entry_ID 4650 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4650 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 ASN H . . . . 1 1 2 2 ASN HA . . . 8.1 . . 0.1 . . . . . . . . . . . 4650 1 2 3JHNHA . 1 1 3 3 ASP H . . . . 1 1 3 3 ASP HA . . . 7.3 . . 0.1 . . . . . . . . . . . 4650 1 3 3JHNHA . 1 1 4 4 TYR H . . . . 1 1 4 4 TYR HA . . . 7.7 . . 0.1 . . . . . . . . . . . 4650 1 4 3JHNHA . 1 1 5 5 GLU H . . . . 1 1 5 5 GLU HA . . . 6.5 . . 0.1 . . . . . . . . . . . 4650 1 5 3JHNHA . 1 1 6 6 ASP H . . . . 1 1 6 6 ASP HA . . . 7.9 . . 0.1 . . . . . . . . . . . 4650 1 6 3JHNHA . 1 1 7 7 ARG H . . . . 1 1 7 7 ARG HA . . . 6.5 . . 0.1 . . . . . . . . . . . 4650 1 7 3JHNHA . 1 1 8 8 TYR H . . . . 1 1 8 8 TYR HA . . . 6.5 . . 0.1 . . . . . . . . . . . 4650 1 8 3JHNHA . 1 1 9 9 TYR H . . . . 1 1 9 9 TYR HA . . . 5.9 . . 0.1 . . . . . . . . . . . 4650 1 9 3JHNHA . 1 1 10 10 ARG H . . . . 1 1 10 10 ARG HA . . . 7.3 . . 0.1 . . . . . . . . . . . 4650 1 10 3JHNHA . 1 1 12 12 ASN H . . . . 1 1 12 12 ASN HA . . . 7.1 . . 0.1 . . . . . . . . . . . 4650 1 11 3JHNHA . 1 1 13 13 MET H . . . . 1 1 13 13 MET HA . . . 7.4 . . 0.1 . . . . . . . . . . . 4650 1 12 3JHNHA . 1 1 15 15 ARG H . . . . 1 1 15 15 ARG HA . . . 8.2 . . 0.1 . . . . . . . . . . . 4650 1 13 3JHNHA . 1 1 16 16 TYR H . . . . 1 1 16 16 TYR HA . . . 6.8 . . 0.1 . . . . . . . . . . . 4650 1 14 3JHNHA . 1 1 18 18 ASN H . . . . 1 1 18 18 ASN HA . . . 7.8 . . 0.1 . . . . . . . . . . . 4650 1 15 3JHNHA . 1 1 19 19 GLN H . . . . 1 1 19 19 GLN HA . . . 7.6 . . 0.1 . . . . . . . . . . . 4650 1 16 3JHNHA . 1 1 20 20 VAL H . . . . 1 1 20 20 VAL HA . . . 8.6 . . 0.1 . . . . . . . . . . . 4650 1 17 3JHNHA . 1 1 21 21 TYR H . . . . 1 1 21 21 TYR HA . . . 6.4 . . 0.1 . . . . . . . . . . . 4650 1 18 3JHNHA . 1 1 25 25 VAL H . . . . 1 1 25 25 VAL HA . . . 9.0 . . 0.1 . . . . . . . . . . . 4650 1 19 3JHNHA . 1 1 26 26 CYS H . . . . 1 1 26 26 CYS HA . . . 7.4 . . 0.1 . . . . . . . . . . . 4650 1 stop_ save_