data_19593 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19593 _Entry.Title ; Truncated EGF-A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-30 _Entry.Accession_date 2013-10-30 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 Christina Schroeder . I. . 19593 2 'K. Johan' Rosengren . . . 19593 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19593 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'disulfide rich' . 19593 EGF-A . 19593 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19593 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 62 19593 '1H chemical shifts' 158 19593 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-04-24 2013-10-30 update BMRB 'update entry citation' 19593 1 . . 2014-02-11 2013-10-30 original author 'original release' 19593 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MG9 'BMRB Entry Tracking System' 19593 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19593 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24440079 _Citation.Full_citation . _Citation.Title 'Design and synthesis of truncated EGF-A peptides that restore LDL-R recycling in the presence of PCSK9 in vitro.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Biol.' _Citation.Journal_name_full 'Chemistry & biology' _Citation.Journal_volume 21 _Citation.Journal_issue 2 _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 284 _Citation.Page_last 294 _Citation.Year 2014 _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 Christina Schroeder . I. . 19593 1 2 Joakim Swedberg . E. . 19593 1 3 Jane Withka . M. . 19593 1 4 'K. Johan' Rosengren . . . 19593 1 5 Muharrem Akcan . . . 19593 1 6 Daniel Clayton . J. . 19593 1 7 Norelle Daly . L. . 19593 1 8 Olivier Cheneval . . . 19593 1 9 Kris Borzilleri . A. . 19593 1 10 Matt Griffor . . . 19593 1 11 Ingrid Stock . . . 19593 1 12 Barbara Colless . . . 19593 1 13 Phillip Walsh . . . 19593 1 14 Philip Sunderland . . . 19593 1 15 Allan Reyes . . . 19593 1 16 Robert Dullea . . . 19593 1 17 Mark Ammirati . . . 19593 1 18 Shenping Liu . . . 19593 1 19 Kim McClure . F. . 19593 1 20 Meihua Tu . . . 19593 1 21 Samit Bhattacharya . K. . 19593 1 22 Spiros Liras . . . 19593 1 23 David Price . A. . 19593 1 24 David Craik . J. . 19593 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19593 _Assembly.ID 1 _Assembly.Name 'Truncated EGF-A' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'Truncated EGF-A' 1 $egfa A . yes native no no . . . 19593 1 2 'CALCIUM ION' 2 $entity_CA B . no native no no . . . 19593 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 covalent single . 1 . 1 THR 2 2 O . 2 . 2 CA 1 1 CA . . . . . . . . . . 19593 1 2 covalent single . 1 . 1 GLU 4 4 OE1 . 2 . 2 CA 1 1 CA . . . . . . . . . . 19593 1 3 covalent single . 1 . 1 ASP 18 18 OD1 . 2 . 2 CA 1 1 CA . . . . . . . . . . 19593 1 4 covalent single . 1 . 1 LEU 19 19 O . 2 . 2 CA 1 1 CA . . . . . . . . . . 19593 1 5 covalent single . 1 . 1 GLY 22 22 O . 2 . 2 CA 1 1 CA . . . . . . . . . . 19593 1 6 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . 19593 1 7 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 19593 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_egfa _Entity.Sf_category entity _Entity.Sf_framecode egfa _Entity.Entry_ID 19593 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name egfa _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GTNECLDNNGGCSHVCNDLK IGYECLX ; _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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2774.056 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 PDB 1HJ7 . "Nmr Study Of A Pair Of Ldl Receptor Ca2+ Binding Epidermal Growth Factor-like Domains, 20 Structures" . . . . . 92.59 80 100.00 100.00 1.55e-07 . . . . 19593 1 2 no PDB 1HZ8 . "Solution Structure And Backbone Dynamics Of A Concatemer Of Egf-Homology Modules Of The Human Low Density Lipoprotein Receptor" . . . . . 92.59 82 100.00 100.00 1.38e-07 . . . . 19593 1 3 no PDB 1I0U . "Solution Structure And Backbone Dynamics Of A Concatemer Of Egf-Homology Modules Of The Human Low Density Lipoprotein Receptor" . . . . . 92.59 82 100.00 100.00 1.38e-07 . . . . 19593 1 4 no PDB 1N7D . "Extracellular Domain Of The Ldl Receptor" . . . . . 96.30 699 100.00 100.00 1.42e-07 . . . . 19593 1 5 no PDB 1XFE . "Solution Structure Of The La7-Egfa Pair From The Ldl Receptor" . . . . . 96.30 83 100.00 100.00 3.38e-08 . . . . 19593 1 6 no PDB 2MG9 . "Truncated Egf-a" . . . . . 96.30 27 100.00 100.00 2.68e-08 . . . . 19593 1 7 no PDB 2W2M . "Wt Pcsk9-Deltac Bound To Wt Egf-A Of Ldlr" . . . . . 96.30 107 100.00 100.00 2.91e-08 . . . . 19593 1 8 no PDB 2W2O . "Pcsk9-deltac D374y Mutant Bound To Wt Egf-a Of Ldlr" . . . . . 96.30 107 100.00 100.00 2.91e-08 . . . . 19593 1 9 no PDB 2W2P . "Pcsk9-Deltac D374a Mutant Bound To Wt Egf-A Of Ldlr" . . . . . 96.30 107 100.00 100.00 2.91e-08 . . . . 19593 1 10 no PDB 2W2Q . "Pcsk9-Deltac D374h Mutant Bound To Wt Egf-A Of Ldlr" . . . . . 96.30 107 100.00 100.00 2.91e-08 . . . . 19593 1 11 no PDB 3BPS . "Pcsk9:egf-a Complex" . . . . . 96.30 83 100.00 100.00 3.25e-08 . . . . 19593 1 12 no PDB 3GCX . "Pcsk9:egfa (Ph 7.4)" . . . . . 96.30 83 100.00 100.00 3.25e-08 . . . . 19593 1 13 no PDB 3M0C . "The X-Ray Crystal Structure Of Pcsk9 In Complex With The Ldl Receptor" . . . . . 96.30 791 100.00 100.00 1.16e-07 . . . . 19593 1 14 no PDB 3P5B . "The Structure Of The Ldlr/pcsk9 Complex Reveals The Receptor In An Extended Conformation" . . . . . 88.89 400 100.00 100.00 8.49e-07 . . . . 19593 1 15 no PDB 3P5C . "The Structure Of The Ldlr/pcsk9 Complex Reveals The Receptor In An Extended Conformation" . . . . . 96.30 440 100.00 100.00 5.50e-08 . . . . 19593 1 16 no PDB 4NE9 . "Pcsk9 In Complex With Ldlr Peptide" . . . . . 96.30 26 100.00 100.00 2.68e-08 . . . . 19593 1 17 no DBJ BAD92646 . "low density lipoprotein receptor precursor variant [Homo sapiens]" . . . . . 96.30 870 100.00 100.00 1.08e-07 . . . . 19593 1 18 no DBJ BAG10794 . "low-density lipoprotein receptor precursor [synthetic construct]" . . . . . 96.30 858 100.00 100.00 1.09e-07 . . . . 19593 1 19 no DBJ BAG58495 . "unnamed protein product [Homo sapiens]" . . . . . 96.30 739 100.00 100.00 7.36e-08 . . . . 19593 1 20 no DBJ BAG59010 . "unnamed protein product [Homo sapiens]" . . . . . 96.30 682 100.00 100.00 6.55e-08 . . . . 19593 1 21 no DBJ BAG61112 . "unnamed protein product [Homo sapiens]" . . . . . 96.30 692 100.00 100.00 6.41e-08 . . . . 19593 1 22 no GB AAA56833 . "low density lipoprotein receptor [Homo sapiens]" . . . . . 96.30 860 100.00 100.00 1.09e-07 . . . . 19593 1 23 no GB AAF24515 . "low density lipoprotein receptor [Homo sapiens]" . . . . . 96.30 837 100.00 100.00 1.15e-07 . . . . 19593 1 24 no GB AAH14514 . "Low density lipoprotein receptor [Homo sapiens]" . . . . . 96.30 860 100.00 100.00 1.09e-07 . . . . 19593 1 25 no GB AAM56036 . "low density lipoprotein receptor [Homo sapiens]" . . . . . 96.30 860 100.00 100.00 1.09e-07 . . . . 19593 1 26 no GB AAP36025 . "low density lipoprotein receptor (familial hypercholesterolemia) [Homo sapiens]" . . . . . 96.30 860 100.00 100.00 1.09e-07 . . . . 19593 1 27 no REF NP_000518 . "low-density lipoprotein receptor isoform 1 precursor [Homo sapiens]" . . . . . 96.30 860 100.00 100.00 1.09e-07 . . . . 19593 1 28 no REF NP_001182727 . "low-density lipoprotein receptor isoform 2 precursor [Homo sapiens]" . . . . . 96.30 858 100.00 100.00 1.09e-07 . . . . 19593 1 29 no REF NP_001182728 . "low-density lipoprotein receptor isoform 3 precursor [Homo sapiens]" . . . . . 96.30 819 100.00 100.00 8.89e-08 . . . . 19593 1 30 no REF NP_001182729 . "low-density lipoprotein receptor isoform 4 precursor [Homo sapiens]" . . . . . 96.30 692 100.00 100.00 6.41e-08 . . . . 19593 1 31 no REF NP_001182732 . "low-density lipoprotein receptor isoform 6 precursor [Homo sapiens]" . . . . . 96.30 682 100.00 100.00 6.55e-08 . . . . 19593 1 32 no SP P01130 . "RecName: Full=Low-density lipoprotein receptor; Short=LDL receptor; Flags: Precursor" . . . . . 96.30 860 100.00 100.00 1.09e-07 . . . . 19593 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 19593 1 2 . THR . 19593 1 3 . ASN . 19593 1 4 . GLU . 19593 1 5 . CYS . 19593 1 6 . LEU . 19593 1 7 . ASP . 19593 1 8 . ASN . 19593 1 9 . ASN . 19593 1 10 . GLY . 19593 1 11 . GLY . 19593 1 12 . CYS . 19593 1 13 . SER . 19593 1 14 . HIS . 19593 1 15 . VAL . 19593 1 16 . CYS . 19593 1 17 . ASN . 19593 1 18 . ASP . 19593 1 19 . LEU . 19593 1 20 . LYS . 19593 1 21 . ILE . 19593 1 22 . GLY . 19593 1 23 . TYR . 19593 1 24 . GLU . 19593 1 25 . CYS . 19593 1 26 . LEU . 19593 1 27 . NH2 . 19593 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 19593 1 . THR 2 2 19593 1 . ASN 3 3 19593 1 . GLU 4 4 19593 1 . CYS 5 5 19593 1 . LEU 6 6 19593 1 . ASP 7 7 19593 1 . ASN 8 8 19593 1 . ASN 9 9 19593 1 . GLY 10 10 19593 1 . GLY 11 11 19593 1 . CYS 12 12 19593 1 . SER 13 13 19593 1 . HIS 14 14 19593 1 . VAL 15 15 19593 1 . CYS 16 16 19593 1 . ASN 17 17 19593 1 . ASP 18 18 19593 1 . LEU 19 19 19593 1 . LYS 20 20 19593 1 . ILE 21 21 19593 1 . GLY 22 22 19593 1 . TYR 23 23 19593 1 . GLU 24 24 19593 1 . CYS 25 25 19593 1 . LEU 26 26 19593 1 . NH2 27 27 19593 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 19593 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 19593 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 19593 2 CA 'Three letter code' 19593 2 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 1 CA $chem_comp_CA 19593 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CA CA 19593 2 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 19593 _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 $egfa . . 'not applicable' . synthetic . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19593 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 19593 _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 $egfa . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19593 1 2 2 $entity_CA . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19593 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 19593 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 19593 CA [Ca++] SMILES CACTVS 3.341 19593 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 19593 CA [Ca+2] SMILES ACDLabs 10.04 19593 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 19593 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19593 CA InChI=1S/Ca/q+2 InChI InChI 1.03 19593 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 19593 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19593 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19593 CA stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 19593 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 19593 NH2 N SMILES ACDLabs 10.04 19593 NH2 [NH2] SMILES CACTVS 3.341 19593 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 19593 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 19593 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19593 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 19593 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 19593 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19593 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 19593 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 19593 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 19593 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 19593 NH2 2 . SING N HN2 no N 2 . 19593 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19593 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM d-Tris, 100 mM NaCl, 5 mM CaCl2' _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 egfa 'natural abundance' . . 1 $egfa . . 1 . . mM . . . . 19593 1 2 d-Tris 'natural abundance' . . . . . . 50 . . mM . . . . 19593 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 19593 1 4 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 19593 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19593 _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 pH 5.3 . pH 19593 1 pressure 1 . atm 19593 1 temperature 283 . K 19593 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19593 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19593 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19593 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19593 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19593 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19593 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 19593 _Software.ID 3 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 19593 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID visualisation 19593 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19593 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19593 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19593 4 processing 19593 4 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19593 _Software.ID 5 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19593 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19593 5 'peak picking' 19593 5 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19593 _Software.ID 6 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19593 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19593 6 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 19593 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19593 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer-1 Bruker Avance . 600 . . . 19593 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 19593 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer-1 . . . . . . . . . . . . . . . . 19593 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer-1 . . . . . . . . . . . . . . . . 19593 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer-1 . . . . . . . . . . . . . . . . 19593 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer-1 . . . . . . . . . . . . . . . . 19593 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 19593 _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 C 13 water protons . . . . ppm 4.76 internal indirect . . . . . . . . . . 19593 1 H 1 water protons . . . . ppm 4.76 internal direct 1.0 . . . . . . . . . 19593 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 19593 _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 1 '2D 1H-1H TOCSY' . . . 19593 1 2 '2D 1H-1H NOESY' . . . 19593 1 3 '2D 1H-13C HSQC' . . . 19593 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 4.008 0.000 . . . . . A 1 GLY HA2 . 19593 1 2 . 1 1 1 1 GLY HA3 H 1 3.911 0.007 . . . . . A 1 GLY HA3 . 19593 1 3 . 1 1 1 1 GLY CA C 13 43.752 0.000 . . . . . A 1 GLY CA . 19593 1 4 . 1 1 2 2 THR H H 1 8.575 0.000 . . . . . A 2 THR H . 19593 1 5 . 1 1 2 2 THR HA H 1 4.405 0.000 . . . . . A 2 THR HA . 19593 1 6 . 1 1 2 2 THR HB H 1 4.045 0.005 . . . . . A 2 THR HB . 19593 1 7 . 1 1 2 2 THR HG21 H 1 1.101 0.005 . . . . . A 2 THR HG21 . 19593 1 8 . 1 1 2 2 THR HG22 H 1 1.101 0.005 . . . . . A 2 THR HG22 . 19593 1 9 . 1 1 2 2 THR HG23 H 1 1.101 0.005 . . . . . A 2 THR HG23 . 19593 1 10 . 1 1 2 2 THR CA C 13 61.495 0.000 . . . . . A 2 THR CA . 19593 1 11 . 1 1 2 2 THR CB C 13 70.521 0.000 . . . . . A 2 THR CB . 19593 1 12 . 1 1 2 2 THR CG2 C 13 20.795 0.000 . . . . . A 2 THR CG2 . 19593 1 13 . 1 1 3 3 ASN H H 1 9.143 0.001 . . . . . A 3 ASN H . 19593 1 14 . 1 1 3 3 ASN HA H 1 5.262 0.000 . . . . . A 3 ASN HA . 19593 1 15 . 1 1 3 3 ASN HB2 H 1 2.478 0.007 . . . . . A 3 ASN HB2 . 19593 1 16 . 1 1 3 3 ASN HB3 H 1 2.985 0.004 . . . . . A 3 ASN HB3 . 19593 1 17 . 1 1 3 3 ASN HD21 H 1 7.030 0.004 . . . . . A 3 ASN HD21 . 19593 1 18 . 1 1 3 3 ASN HD22 H 1 7.420 0.004 . . . . . A 3 ASN HD22 . 19593 1 19 . 1 1 3 3 ASN CA C 13 50.550 0.000 . . . . . A 3 ASN CA . 19593 1 20 . 1 1 3 3 ASN CB C 13 37.177 0.000 . . . . . A 3 ASN CB . 19593 1 21 . 1 1 4 4 GLU H H 1 9.480 0.004 . . . . . A 4 GLU H . 19593 1 22 . 1 1 4 4 GLU HA H 1 3.683 0.001 . . . . . A 4 GLU HA . 19593 1 23 . 1 1 4 4 GLU HB2 H 1 1.170 0.006 . . . . . A 4 GLU HB2 . 19593 1 24 . 1 1 4 4 GLU HB3 H 1 1.170 0.006 . . . . . A 4 GLU HB3 . 19593 1 25 . 1 1 4 4 GLU HG2 H 1 2.191 0.005 . . . . . A 4 GLU HG2 . 19593 1 26 . 1 1 4 4 GLU HG3 H 1 2.654 0.005 . . . . . A 4 GLU HG3 . 19593 1 27 . 1 1 4 4 GLU CA C 13 60.432 0.000 . . . . . A 4 GLU CA . 19593 1 28 . 1 1 4 4 GLU CB C 13 27.878 0.000 . . . . . A 4 GLU CB . 19593 1 29 . 1 1 4 4 GLU CG C 13 37.285 0.000 . . . . . A 4 GLU CG . 19593 1 30 . 1 1 5 5 CYS H H 1 7.960 0.000 . . . . . A 5 CYS H . 19593 1 31 . 1 1 5 5 CYS HA H 1 4.106 0.000 . . . . . A 5 CYS HA . 19593 1 32 . 1 1 5 5 CYS HB2 H 1 3.009 0.007 . . . . . A 5 CYS HB2 . 19593 1 33 . 1 1 5 5 CYS HB3 H 1 3.220 0.006 . . . . . A 5 CYS HB3 . 19593 1 34 . 1 1 5 5 CYS CA C 13 53.331 0.000 . . . . . A 5 CYS CA . 19593 1 35 . 1 1 5 5 CYS CB C 13 36.002 0.000 . . . . . A 5 CYS CB . 19593 1 36 . 1 1 6 6 LEU H H 1 7.048 0.000 . . . . . A 6 LEU H . 19593 1 37 . 1 1 6 6 LEU HA H 1 4.118 0.000 . . . . . A 6 LEU HA . 19593 1 38 . 1 1 6 6 LEU HB2 H 1 1.551 0.005 . . . . . A 6 LEU HB2 . 19593 1 39 . 1 1 6 6 LEU HB3 H 1 1.669 0.005 . . . . . A 6 LEU HB3 . 19593 1 40 . 1 1 6 6 LEU HG H 1 1.521 0.010 . . . . . A 6 LEU HG . 19593 1 41 . 1 1 6 6 LEU HD11 H 1 1.009 0.006 . . . . . A 6 LEU HD11 . 19593 1 42 . 1 1 6 6 LEU HD12 H 1 1.009 0.006 . . . . . A 6 LEU HD12 . 19593 1 43 . 1 1 6 6 LEU HD13 H 1 1.009 0.006 . . . . . A 6 LEU HD13 . 19593 1 44 . 1 1 6 6 LEU HD21 H 1 0.805 0.006 . . . . . A 6 LEU HD21 . 19593 1 45 . 1 1 6 6 LEU HD22 H 1 0.805 0.006 . . . . . A 6 LEU HD22 . 19593 1 46 . 1 1 6 6 LEU HD23 H 1 0.805 0.006 . . . . . A 6 LEU HD23 . 19593 1 47 . 1 1 6 6 LEU CA C 13 55.703 0.000 . . . . . A 6 LEU CA . 19593 1 48 . 1 1 6 6 LEU CB C 13 41.047 0.000 . . . . . A 6 LEU CB . 19593 1 49 . 1 1 6 6 LEU CG C 13 26.179 0.000 . . . . . A 6 LEU CG . 19593 1 50 . 1 1 6 6 LEU CD1 C 13 25.193 0.000 . . . . . A 6 LEU CD1 . 19593 1 51 . 1 1 6 6 LEU CD2 C 13 21.165 0.000 . . . . . A 6 LEU CD2 . 19593 1 52 . 1 1 7 7 ASP H H 1 7.126 0.005 . . . . . A 7 ASP H . 19593 1 53 . 1 1 7 7 ASP HA H 1 4.808 0.000 . . . . . A 7 ASP HA . 19593 1 54 . 1 1 7 7 ASP HB2 H 1 2.427 0.006 . . . . . A 7 ASP HB2 . 19593 1 55 . 1 1 7 7 ASP HB3 H 1 2.772 0.006 . . . . . A 7 ASP HB3 . 19593 1 56 . 1 1 7 7 ASP CA C 13 52.216 0.000 . . . . . A 7 ASP CA . 19593 1 57 . 1 1 7 7 ASP CB C 13 40.633 0.010 . . . . . A 7 ASP CB . 19593 1 58 . 1 1 8 8 ASN H H 1 9.264 0.000 . . . . . A 8 ASN H . 19593 1 59 . 1 1 8 8 ASN HA H 1 4.355 0.000 . . . . . A 8 ASN HA . 19593 1 60 . 1 1 8 8 ASN HB2 H 1 2.495 0.006 . . . . . A 8 ASN HB2 . 19593 1 61 . 1 1 8 8 ASN HB3 H 1 2.990 0.005 . . . . . A 8 ASN HB3 . 19593 1 62 . 1 1 8 8 ASN HD21 H 1 6.890 0.005 . . . . . A 8 ASN HD21 . 19593 1 63 . 1 1 8 8 ASN HD22 H 1 7.807 0.006 . . . . . A 8 ASN HD22 . 19593 1 64 . 1 1 8 8 ASN CA C 13 53.784 0.000 . . . . . A 8 ASN CA . 19593 1 65 . 1 1 9 9 ASN H H 1 8.813 0.000 . . . . . A 9 ASN H . 19593 1 66 . 1 1 9 9 ASN HA H 1 4.782 0.001 . . . . . A 9 ASN HA . 19593 1 67 . 1 1 9 9 ASN HB2 H 1 2.399 0.006 . . . . . A 9 ASN HB2 . 19593 1 68 . 1 1 9 9 ASN HB3 H 1 3.247 0.004 . . . . . A 9 ASN HB3 . 19593 1 69 . 1 1 9 9 ASN HD21 H 1 6.666 0.005 . . . . . A 9 ASN HD21 . 19593 1 70 . 1 1 9 9 ASN HD22 H 1 7.097 0.005 . . . . . A 9 ASN HD22 . 19593 1 71 . 1 1 9 9 ASN CA C 13 54.201 0.000 . . . . . A 9 ASN CA . 19593 1 72 . 1 1 9 9 ASN CB C 13 40.118 0.000 . . . . . A 9 ASN CB . 19593 1 73 . 1 1 10 10 GLY H H 1 7.911 0.006 . . . . . A 10 GLY H . 19593 1 74 . 1 1 10 10 GLY HA2 H 1 3.424 0.000 . . . . . A 10 GLY HA2 . 19593 1 75 . 1 1 10 10 GLY HA3 H 1 3.908 0.000 . . . . . A 10 GLY HA3 . 19593 1 76 . 1 1 10 10 GLY CA C 13 45.633 0.000 . . . . . A 10 GLY CA . 19593 1 77 . 1 1 11 11 GLY H H 1 8.404 0.005 . . . . . A 11 GLY H . 19593 1 78 . 1 1 11 11 GLY HA2 H 1 4.213 0.000 . . . . . A 11 GLY HA2 . 19593 1 79 . 1 1 11 11 GLY HA3 H 1 3.774 0.006 . . . . . A 11 GLY HA3 . 19593 1 80 . 1 1 11 11 GLY CA C 13 44.781 0.000 . . . . . A 11 GLY CA . 19593 1 81 . 1 1 12 12 CYS H H 1 8.208 0.003 . . . . . A 12 CYS H . 19593 1 82 . 1 1 12 12 CYS HA H 1 4.842 0.001 . . . . . A 12 CYS HA . 19593 1 83 . 1 1 12 12 CYS HB2 H 1 2.718 0.004 . . . . . A 12 CYS HB2 . 19593 1 84 . 1 1 12 12 CYS HB3 H 1 3.481 0.004 . . . . . A 12 CYS HB3 . 19593 1 85 . 1 1 12 12 CYS CA C 13 56.269 0.000 . . . . . A 12 CYS CA . 19593 1 86 . 1 1 12 12 CYS CB C 13 33.663 0.000 . . . . . A 12 CYS CB . 19593 1 87 . 1 1 13 13 SER H H 1 9.300 0.001 . . . . . A 13 SER H . 19593 1 88 . 1 1 13 13 SER HA H 1 4.176 0.005 . . . . . A 13 SER HA . 19593 1 89 . 1 1 13 13 SER HB2 H 1 3.748 0.006 . . . . . A 13 SER HB2 . 19593 1 90 . 1 1 13 13 SER HB3 H 1 3.748 0.006 . . . . . A 13 SER HB3 . 19593 1 91 . 1 1 13 13 SER CA C 13 60.590 0.000 . . . . . A 13 SER CA . 19593 1 92 . 1 1 13 13 SER CB C 13 62.505 0.000 . . . . . A 13 SER CB . 19593 1 93 . 1 1 14 14 HIS H H 1 8.991 0.004 . . . . . A 14 HIS H . 19593 1 94 . 1 1 14 14 HIS HA H 1 4.914 0.000 . . . . . A 14 HIS HA . 19593 1 95 . 1 1 14 14 HIS HB2 H 1 3.312 0.007 . . . . . A 14 HIS HB2 . 19593 1 96 . 1 1 14 14 HIS HB3 H 1 3.479 0.005 . . . . . A 14 HIS HB3 . 19593 1 97 . 1 1 14 14 HIS HD2 H 1 7.276 0.004 . . . . . A 14 HIS HD2 . 19593 1 98 . 1 1 14 14 HIS HE1 H 1 8.449 0.006 . . . . . A 14 HIS HE1 . 19593 1 99 . 1 1 14 14 HIS CA C 13 52.075 0.000 . . . . . A 14 HIS CA . 19593 1 100 . 1 1 14 14 HIS CB C 13 29.945 0.000 . . . . . A 14 HIS CB . 19593 1 101 . 1 1 15 15 VAL H H 1 7.841 0.005 . . . . . A 15 VAL H . 19593 1 102 . 1 1 15 15 VAL HA H 1 4.239 0.000 . . . . . A 15 VAL HA . 19593 1 103 . 1 1 15 15 VAL HB H 1 1.989 0.007 . . . . . A 15 VAL HB . 19593 1 104 . 1 1 15 15 VAL HG11 H 1 0.862 0.000 . . . . . A 15 VAL HG11 . 19593 1 105 . 1 1 15 15 VAL HG12 H 1 0.862 0.000 . . . . . A 15 VAL HG12 . 19593 1 106 . 1 1 15 15 VAL HG13 H 1 0.862 0.000 . . . . . A 15 VAL HG13 . 19593 1 107 . 1 1 15 15 VAL HG21 H 1 0.842 0.000 . . . . . A 15 VAL HG21 . 19593 1 108 . 1 1 15 15 VAL HG22 H 1 0.842 0.000 . . . . . A 15 VAL HG22 . 19593 1 109 . 1 1 15 15 VAL HG23 H 1 0.842 0.000 . . . . . A 15 VAL HG23 . 19593 1 110 . 1 1 15 15 VAL CA C 13 62.506 0.000 . . . . . A 15 VAL CA . 19593 1 111 . 1 1 15 15 VAL CB C 13 33.468 0.000 . . . . . A 15 VAL CB . 19593 1 112 . 1 1 15 15 VAL CG1 C 13 21.076 0.000 . . . . . A 15 VAL CG1 . 19593 1 113 . 1 1 15 15 VAL CG2 C 13 22.463 0.000 . . . . . A 15 VAL CG2 . 19593 1 114 . 1 1 16 16 CYS H H 1 9.134 0.006 . . . . . A 16 CYS H . 19593 1 115 . 1 1 16 16 CYS HA H 1 5.382 0.006 . . . . . A 16 CYS HA . 19593 1 116 . 1 1 16 16 CYS HB2 H 1 2.506 0.006 . . . . . A 16 CYS HB2 . 19593 1 117 . 1 1 16 16 CYS HB3 H 1 2.777 0.005 . . . . . A 16 CYS HB3 . 19593 1 118 . 1 1 16 16 CYS CA C 13 55.676 0.000 . . . . . A 16 CYS CA . 19593 1 119 . 1 1 16 16 CYS CB C 13 38.073 0.000 . . . . . A 16 CYS CB . 19593 1 120 . 1 1 17 17 ASN H H 1 9.784 0.000 . . . . . A 17 ASN H . 19593 1 121 . 1 1 17 17 ASN HA H 1 5.213 0.000 . . . . . A 17 ASN HA . 19593 1 122 . 1 1 17 17 ASN HB2 H 1 2.425 0.006 . . . . . A 17 ASN HB2 . 19593 1 123 . 1 1 17 17 ASN HB3 H 1 3.047 0.000 . . . . . A 17 ASN HB3 . 19593 1 124 . 1 1 17 17 ASN HD21 H 1 6.906 0.005 . . . . . A 17 ASN HD21 . 19593 1 125 . 1 1 17 17 ASN HD22 H 1 8.655 0.004 . . . . . A 17 ASN HD22 . 19593 1 126 . 1 1 17 17 ASN CA C 13 51.736 0.000 . . . . . A 17 ASN CA . 19593 1 127 . 1 1 17 17 ASN CB C 13 40.682 0.000 . . . . . A 17 ASN CB . 19593 1 128 . 1 1 18 18 ASP H H 1 8.954 0.000 . . . . . A 18 ASP H . 19593 1 129 . 1 1 18 18 ASP HA H 1 4.675 0.000 . . . . . A 18 ASP HA . 19593 1 130 . 1 1 18 18 ASP HB2 H 1 2.406 0.006 . . . . . A 18 ASP HB2 . 19593 1 131 . 1 1 18 18 ASP HB3 H 1 2.800 0.004 . . . . . A 18 ASP HB3 . 19593 1 132 . 1 1 18 18 ASP CA C 13 55.439 0.000 . . . . . A 18 ASP CA . 19593 1 133 . 1 1 18 18 ASP CB C 13 40.946 0.004 . . . . . A 18 ASP CB . 19593 1 134 . 1 1 19 19 LEU H H 1 7.818 0.001 . . . . . A 19 LEU H . 19593 1 135 . 1 1 19 19 LEU HA H 1 4.792 0.000 . . . . . A 19 LEU HA . 19593 1 136 . 1 1 19 19 LEU HB2 H 1 1.292 0.006 . . . . . A 19 LEU HB2 . 19593 1 137 . 1 1 19 19 LEU HB3 H 1 1.435 0.006 . . . . . A 19 LEU HB3 . 19593 1 138 . 1 1 19 19 LEU HG H 1 1.573 0.005 . . . . . A 19 LEU HG . 19593 1 139 . 1 1 19 19 LEU HD11 H 1 0.854 0.008 . . . . . A 19 LEU HD11 . 19593 1 140 . 1 1 19 19 LEU HD12 H 1 0.854 0.008 . . . . . A 19 LEU HD12 . 19593 1 141 . 1 1 19 19 LEU HD13 H 1 0.854 0.008 . . . . . A 19 LEU HD13 . 19593 1 142 . 1 1 19 19 LEU HD21 H 1 0.715 0.006 . . . . . A 19 LEU HD21 . 19593 1 143 . 1 1 19 19 LEU HD22 H 1 0.715 0.006 . . . . . A 19 LEU HD22 . 19593 1 144 . 1 1 19 19 LEU HD23 H 1 0.715 0.006 . . . . . A 19 LEU HD23 . 19593 1 145 . 1 1 19 19 LEU CB C 13 44.670 0.000 . . . . . A 19 LEU CB . 19593 1 146 . 1 1 19 19 LEU CG C 13 26.756 0.000 . . . . . A 19 LEU CG . 19593 1 147 . 1 1 19 19 LEU CD1 C 13 25.219 0.000 . . . . . A 19 LEU CD1 . 19593 1 148 . 1 1 20 20 LYS H H 1 8.846 0.003 . . . . . A 20 LYS H . 19593 1 149 . 1 1 20 20 LYS HA H 1 3.978 0.000 . . . . . A 20 LYS HA . 19593 1 150 . 1 1 20 20 LYS HB2 H 1 1.856 0.006 . . . . . A 20 LYS HB2 . 19593 1 151 . 1 1 20 20 LYS HB3 H 1 1.918 0.006 . . . . . A 20 LYS HB3 . 19593 1 152 . 1 1 20 20 LYS HG2 H 1 1.431 0.005 . . . . . A 20 LYS HG2 . 19593 1 153 . 1 1 20 20 LYS HG3 H 1 1.565 0.006 . . . . . A 20 LYS HG3 . 19593 1 154 . 1 1 20 20 LYS HD2 H 1 1.737 0.006 . . . . . A 20 LYS HD2 . 19593 1 155 . 1 1 20 20 LYS HD3 H 1 1.737 0.006 . . . . . A 20 LYS HD3 . 19593 1 156 . 1 1 20 20 LYS HE2 H 1 3.023 0.003 . . . . . A 20 LYS HE2 . 19593 1 157 . 1 1 20 20 LYS HE3 H 1 3.023 0.003 . . . . . A 20 LYS HE3 . 19593 1 158 . 1 1 20 20 LYS CA C 13 60.201 0.000 . . . . . A 20 LYS CA . 19593 1 159 . 1 1 20 20 LYS CB C 13 31.527 0.000 . . . . . A 20 LYS CB . 19593 1 160 . 1 1 20 20 LYS CG C 13 24.833 0.000 . . . . . A 20 LYS CG . 19593 1 161 . 1 1 20 20 LYS CD C 13 28.712 0.000 . . . . . A 20 LYS CD . 19593 1 162 . 1 1 20 20 LYS CE C 13 41.680 0.000 . . . . . A 20 LYS CE . 19593 1 163 . 1 1 21 21 ILE H H 1 8.010 0.003 . . . . . A 21 ILE H . 19593 1 164 . 1 1 21 21 ILE HA H 1 4.278 0.000 . . . . . A 21 ILE HA . 19593 1 165 . 1 1 21 21 ILE HB H 1 1.861 0.004 . . . . . A 21 ILE HB . 19593 1 166 . 1 1 21 21 ILE HG12 H 1 1.468 0.006 . . . . . A 21 ILE HG12 . 19593 1 167 . 1 1 21 21 ILE HG13 H 1 1.134 0.006 . . . . . A 21 ILE HG13 . 19593 1 168 . 1 1 21 21 ILE HG21 H 1 0.871 0.000 . . . . . A 21 ILE HG21 . 19593 1 169 . 1 1 21 21 ILE HG22 H 1 0.871 0.000 . . . . . A 21 ILE HG22 . 19593 1 170 . 1 1 21 21 ILE HG23 H 1 0.871 0.000 . . . . . A 21 ILE HG23 . 19593 1 171 . 1 1 21 21 ILE HD11 H 1 0.886 0.006 . . . . . A 21 ILE HD11 . 19593 1 172 . 1 1 21 21 ILE HD12 H 1 0.886 0.006 . . . . . A 21 ILE HD12 . 19593 1 173 . 1 1 21 21 ILE HD13 H 1 0.886 0.006 . . . . . A 21 ILE HD13 . 19593 1 174 . 1 1 21 21 ILE CA C 13 60.170 0.000 . . . . . A 21 ILE CA . 19593 1 175 . 1 1 21 21 ILE CB C 13 37.157 0.000 . . . . . A 21 ILE CB . 19593 1 176 . 1 1 21 21 ILE CG1 C 13 26.622 0.000 . . . . . A 21 ILE CG1 . 19593 1 177 . 1 1 21 21 ILE CG2 C 13 16.648 0.000 . . . . . A 21 ILE CG2 . 19593 1 178 . 1 1 22 22 GLY H H 1 8.695 0.000 . . . . . A 22 GLY H . 19593 1 179 . 1 1 22 22 GLY HA2 H 1 3.862 0.005 . . . . . A 22 GLY HA2 . 19593 1 180 . 1 1 22 22 GLY HA3 H 1 4.377 0.000 . . . . . A 22 GLY HA3 . 19593 1 181 . 1 1 22 22 GLY CA C 13 44.887 0.000 . . . . . A 22 GLY CA . 19593 1 182 . 1 1 23 23 TYR H H 1 8.502 0.006 . . . . . A 23 TYR H . 19593 1 183 . 1 1 23 23 TYR HA H 1 4.954 0.005 . . . . . A 23 TYR HA . 19593 1 184 . 1 1 23 23 TYR HB2 H 1 2.952 0.007 . . . . . A 23 TYR HB2 . 19593 1 185 . 1 1 23 23 TYR HB3 H 1 3.744 0.000 . . . . . A 23 TYR HB3 . 19593 1 186 . 1 1 23 23 TYR HD1 H 1 6.828 0.000 . . . . . A 23 TYR HD1 . 19593 1 187 . 1 1 23 23 TYR HD2 H 1 6.828 0.000 . . . . . A 23 TYR HD2 . 19593 1 188 . 1 1 23 23 TYR HE1 H 1 6.866 0.000 . . . . . A 23 TYR HE1 . 19593 1 189 . 1 1 23 23 TYR HE2 H 1 6.866 0.000 . . . . . A 23 TYR HE2 . 19593 1 190 . 1 1 23 23 TYR CB C 13 35.781 0.010 . . . . . A 23 TYR CB . 19593 1 191 . 1 1 24 24 GLU H H 1 9.253 0.000 . . . . . A 24 GLU H . 19593 1 192 . 1 1 24 24 GLU HA H 1 4.706 0.000 . . . . . A 24 GLU HA . 19593 1 193 . 1 1 24 24 GLU HB2 H 1 1.958 0.006 . . . . . A 24 GLU HB2 . 19593 1 194 . 1 1 24 24 GLU HB3 H 1 1.958 0.006 . . . . . A 24 GLU HB3 . 19593 1 195 . 1 1 24 24 GLU HG2 H 1 2.209 0.005 . . . . . A 24 GLU HG2 . 19593 1 196 . 1 1 24 24 GLU HG3 H 1 2.450 0.004 . . . . . A 24 GLU HG3 . 19593 1 197 . 1 1 24 24 GLU CA C 13 53.835 0.000 . . . . . A 24 GLU CA . 19593 1 198 . 1 1 24 24 GLU CB C 13 32.723 0.000 . . . . . A 24 GLU CB . 19593 1 199 . 1 1 24 24 GLU CG C 13 35.252 0.000 . . . . . A 24 GLU CG . 19593 1 200 . 1 1 25 25 CYS H H 1 8.838 0.000 . . . . . A 25 CYS H . 19593 1 201 . 1 1 25 25 CYS HA H 1 5.767 0.000 . . . . . A 25 CYS HA . 19593 1 202 . 1 1 25 25 CYS HB2 H 1 2.712 0.006 . . . . . A 25 CYS HB2 . 19593 1 203 . 1 1 25 25 CYS HB3 H 1 4.017 0.716 . . . . . A 25 CYS HB3 . 19593 1 204 . 1 1 25 25 CYS CA C 13 51.053 0.000 . . . . . A 25 CYS CA . 19593 1 205 . 1 1 25 25 CYS CB C 13 38.286 0.010 . . . . . A 25 CYS CB . 19593 1 206 . 1 1 26 26 LEU H H 1 9.213 0.000 . . . . . A 26 LEU H . 19593 1 207 . 1 1 26 26 LEU HA H 1 4.742 0.000 . . . . . A 26 LEU HA . 19593 1 208 . 1 1 26 26 LEU HB2 H 1 1.620 0.007 . . . . . A 26 LEU HB2 . 19593 1 209 . 1 1 26 26 LEU HB3 H 1 1.620 0.007 . . . . . A 26 LEU HB3 . 19593 1 210 . 1 1 26 26 LEU HG H 1 1.481 0.005 . . . . . A 26 LEU HG . 19593 1 211 . 1 1 26 26 LEU HD11 H 1 0.885 0.007 . . . . . A 26 LEU HD11 . 19593 1 212 . 1 1 26 26 LEU HD12 H 1 0.885 0.007 . . . . . A 26 LEU HD12 . 19593 1 213 . 1 1 26 26 LEU HD13 H 1 0.885 0.007 . . . . . A 26 LEU HD13 . 19593 1 214 . 1 1 26 26 LEU HD21 H 1 0.885 0.007 . . . . . A 26 LEU HD21 . 19593 1 215 . 1 1 26 26 LEU HD22 H 1 0.885 0.007 . . . . . A 26 LEU HD22 . 19593 1 216 . 1 1 26 26 LEU HD23 H 1 0.885 0.007 . . . . . A 26 LEU HD23 . 19593 1 217 . 1 1 26 26 LEU CA C 13 53.558 0.005 . . . . . A 26 LEU CA . 19593 1 218 . 1 1 26 26 LEU CB C 13 43.999 0.005 . . . . . A 26 LEU CB . 19593 1 219 . 1 1 26 26 LEU CG C 13 27.102 0.000 . . . . . A 26 LEU CG . 19593 1 220 . 1 1 26 26 LEU CD1 C 13 22.731 0.000 . . . . . A 26 LEU CD1 . 19593 1 stop_ save_