data_18865 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18865 _Entry.Title ; Ovine Doppel Signal peptide (1-30) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-11-28 _Entry.Accession_date 2012-11-28 _Entry.Last_release_date 2013-10-14 _Entry.Original_release_date 2013-10-14 _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 Jorge Pimenta . . . 18865 2 Aldino Viegas . . . 18865 3 Joao Sardinha . . . 18865 4 Ana Santos . . . 18865 5 Catia Cantante . . . 18865 6 Fernando Dias . MV . 18865 7 Rui Soares . . . 18865 8 Eurico Cabrita . J. . 18865 9 Carlos Fontes . MGA . 18865 10 Jose Prates . AM . 18865 11 Rosa Pereira . MLN . 18865 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' . 18865 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Doppel . 18865 ovine . 18865 'Prion-like protein' . 18865 'Signal Peptide' . 18865 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18865 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 226 18865 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 . . 2013-10-14 2012-11-28 original author . 18865 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1SKH 'NMR Solution Structure and Membrane Interaction of the N-Terminal Sequence (1-30) of the Bovine Prion Protein' 18865 PDB 1Z65 'NMR Solution Structure of the Peptide Fragment 1-30, Derived from Unprocessed Mouse Doppel Protein, in DHPC Micelles' 18865 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18865 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23973967 _Citation.Full_citation . _Citation.Title 'NMR solution structure and SRP54M predicted interaction of the N-terminal sequence (1-30) of the ovine Doppel protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Peptides _Citation.Journal_name_full . _Citation.Journal_volume 49 _Citation.Journal_issue . _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 32 _Citation.Page_last 40 _Citation.Year 2013 _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 Jorge Pimenta . . . 18865 1 2 Aldino Viegas . . . 18865 1 3 Joao Sardinha . . . 18865 1 4 Ivo Martins . C. . 18865 1 5 Eurico Cabrita . J. . 18865 1 6 Carlos Fontes . M.G.A. . 18865 1 7 Jose Prates . A. . 18865 1 8 Rosa Pereira . M.L.N. . 18865 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18865 _Assembly.ID 1 _Assembly.Name OvDpl(1-30) _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 OvDpl(1-30) 1 $OvDpl(1-30) A . yes native no no . . . 18865 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_OvDpl(1-30) _Entity.Sf_category entity _Entity.Sf_framecode OvDpl(1-30) _Entity.Entry_ID 18865 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name OvDpl(1-30) _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 ; MRKHLGGCWLAIVCVLLFSQ LSSVKARGIK ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3321.144 _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 2M1J . "Ovine Doppel Signal Peptide (1-30)" . . . . . 100.00 30 100.00 100.00 5.47e-11 . . . . 18865 1 2 no EMBL CAC22340 . "prion protein-like protein, doppel [Ovis aries]" . . . . . 100.00 178 100.00 100.00 1.19e-10 . . . . 18865 1 3 no GB AAK08630 . "prion-like protein doppel [Ovis aries]" . . . . . 100.00 178 100.00 100.00 1.19e-10 . . . . 18865 1 4 no GB AAK77164 . "doppel protein [Ovis aries]" . . . . . 100.00 178 100.00 100.00 1.19e-10 . . . . 18865 1 5 no GB AAO44923 . "prion-like protein doppel [Capra hircus]" . . . . . 100.00 178 100.00 100.00 1.19e-10 . . . . 18865 1 6 no GB ABN79633 . "prion-like protein doppel [Ammotragus lervia]" . . . . . 100.00 178 100.00 100.00 1.14e-10 . . . . 18865 1 7 no GB ABN79636 . "prion-like protein doppel [Tragelaphus oryx]" . . . . . 100.00 178 100.00 100.00 1.16e-10 . . . . 18865 1 8 no REF NP_001009261 . "prion-like protein doppel precursor [Ovis aries]" . . . . . 100.00 178 100.00 100.00 1.19e-10 . . . . 18865 1 9 no REF XP_004276488 . "PREDICTED: prion-like protein doppel [Orcinus orca]" . . . . . 100.00 178 100.00 100.00 5.61e-11 . . . . 18865 1 10 no REF XP_004324935 . "PREDICTED: prion-like protein doppel-like [Tursiops truncatus]" . . . . . 100.00 178 100.00 100.00 1.02e-10 . . . . 18865 1 11 no REF XP_005688215 . "PREDICTED: prion-like protein doppel [Capra hircus]" . . . . . 100.00 178 100.00 100.00 1.22e-10 . . . . 18865 1 12 no REF XP_005974367 . "PREDICTED: prion-like protein doppel [Pantholops hodgsonii]" . . . . . 100.00 178 100.00 100.00 1.19e-10 . . . . 18865 1 13 no SP Q9GJY2 . "RecName: Full=Prion-like protein doppel; AltName: Full=PrPLP; Flags: Precursor" . . . . . 100.00 178 100.00 100.00 1.19e-10 . . . . 18865 1 14 no TPE CAL59571 . "TPA: doppel protein Dpl [Tursiops truncatus]" . . . . . 100.00 178 100.00 100.00 1.02e-10 . . . . 18865 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 . MET . 18865 1 2 . ARG . 18865 1 3 . LYS . 18865 1 4 . HIS . 18865 1 5 . LEU . 18865 1 6 . GLY . 18865 1 7 . GLY . 18865 1 8 . CYS . 18865 1 9 . TRP . 18865 1 10 . LEU . 18865 1 11 . ALA . 18865 1 12 . ILE . 18865 1 13 . VAL . 18865 1 14 . CYS . 18865 1 15 . VAL . 18865 1 16 . LEU . 18865 1 17 . LEU . 18865 1 18 . PHE . 18865 1 19 . SER . 18865 1 20 . GLN . 18865 1 21 . LEU . 18865 1 22 . SER . 18865 1 23 . SER . 18865 1 24 . VAL . 18865 1 25 . LYS . 18865 1 26 . ALA . 18865 1 27 . ARG . 18865 1 28 . GLY . 18865 1 29 . ILE . 18865 1 30 . LYS . 18865 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 18865 1 . ARG 2 2 18865 1 . LYS 3 3 18865 1 . HIS 4 4 18865 1 . LEU 5 5 18865 1 . GLY 6 6 18865 1 . GLY 7 7 18865 1 . CYS 8 8 18865 1 . TRP 9 9 18865 1 . LEU 10 10 18865 1 . ALA 11 11 18865 1 . ILE 12 12 18865 1 . VAL 13 13 18865 1 . CYS 14 14 18865 1 . VAL 15 15 18865 1 . LEU 16 16 18865 1 . LEU 17 17 18865 1 . PHE 18 18 18865 1 . SER 19 19 18865 1 . GLN 20 20 18865 1 . LEU 21 21 18865 1 . SER 22 22 18865 1 . SER 23 23 18865 1 . VAL 24 24 18865 1 . LYS 25 25 18865 1 . ALA 26 26 18865 1 . ARG 27 27 18865 1 . GLY 28 28 18865 1 . ILE 29 29 18865 1 . LYS 30 30 18865 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 18865 _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 $OvDpl(1-30) . 9940 organism . 'Ovis aries' sheep . . Eukaryota Metazoa Ovis aries . . . . . . . . . . . . . . . . . . . . . 18865 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 18865 _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 $OvDpl(1-30) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . N/A . . . . . . 18865 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18865 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DHPC 'natural abundance' . . . . . . 100 . . mM . . . . 18865 1 2 OvDpl(1-30) 'natural abundance' . . 1 $OvDpl(1-30) . . 3 . . mM . . . . 18865 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18865 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18865 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 18865 _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 3.5 . pH 18865 1 pressure 1 . atm 18865 1 temperature 318 . K 18865 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 18865 _Software.ID 1 _Software.Name AMBER _Software.Version 12 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 18865 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18865 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18865 _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' . . 18865 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18865 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18865 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18865 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18865 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18865 _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' . . 18865 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18865 4 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 18865 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18865 _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 . 800 . . . 18865 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 18865 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18865 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18865 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18865 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 18865 _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 0.00 internal direct 1.000000000 . . . . . . . . . 18865 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 18865 _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 DQF-COSY' . . . 18865 1 2 '2D 1H-1H TOCSY' . . . 18865 1 3 '2D 1H-1H NOESY' . . . 18865 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 MET HA H 1 4.275 0.020 . 1 . . . A 1 MET HA . 18865 1 2 . 1 1 1 1 MET HB2 H 1 2.298 0.020 . 1 . . . A 1 MET HB2 . 18865 1 3 . 1 1 1 1 MET HB3 H 1 2.298 0.020 . 1 . . . A 1 MET HB3 . 18865 1 4 . 1 1 1 1 MET HG2 H 1 2.723 0.020 . 1 . . . A 1 MET HG2 . 18865 1 5 . 1 1 1 1 MET HG3 H 1 2.723 0.020 . 1 . . . A 1 MET HG3 . 18865 1 6 . 1 1 2 2 ARG H H 1 8.772 0.020 . 1 . . . A 2 ARG H . 18865 1 7 . 1 1 2 2 ARG HA H 1 4.502 0.020 . 1 . . . A 2 ARG HA . 18865 1 8 . 1 1 2 2 ARG HB2 H 1 1.877 0.020 . 1 . . . A 2 ARG HB2 . 18865 1 9 . 1 1 2 2 ARG HB3 H 1 1.939 0.020 . 1 . . . A 2 ARG HB3 . 18865 1 10 . 1 1 2 2 ARG HG2 H 1 1.767 0.020 . 1 . . . A 2 ARG HG2 . 18865 1 11 . 1 1 2 2 ARG HG3 H 1 1.767 0.020 . 1 . . . A 2 ARG HG3 . 18865 1 12 . 1 1 2 2 ARG HD2 H 1 3.329 0.020 . 1 . . . A 2 ARG HD2 . 18865 1 13 . 1 1 2 2 ARG HD3 H 1 3.329 0.020 . 1 . . . A 2 ARG HD3 . 18865 1 14 . 1 1 2 2 ARG HE H 1 7.374 0.020 . 1 . . . A 2 ARG HE . 18865 1 15 . 1 1 3 3 LYS H H 1 8.381 0.020 . 1 . . . A 3 LYS H . 18865 1 16 . 1 1 3 3 LYS HA H 1 4.376 0.020 . 1 . . . A 3 LYS HA . 18865 1 17 . 1 1 3 3 LYS HB2 H 1 1.798 0.020 . 1 . . . A 3 LYS HB2 . 18865 1 18 . 1 1 3 3 LYS HB3 H 1 1.798 0.020 . 1 . . . A 3 LYS HB3 . 18865 1 19 . 1 1 3 3 LYS HG2 H 1 1.485 0.020 . 1 . . . A 3 LYS HG2 . 18865 1 20 . 1 1 3 3 LYS HG3 H 1 1.485 0.020 . 1 . . . A 3 LYS HG3 . 18865 1 21 . 1 1 3 3 LYS HD2 H 1 1.548 0.020 . 1 . . . A 3 LYS HD2 . 18865 1 22 . 1 1 3 3 LYS HD3 H 1 1.548 0.020 . 1 . . . A 3 LYS HD3 . 18865 1 23 . 1 1 3 3 LYS HE2 H 1 3.095 0.020 . 1 . . . A 3 LYS HE2 . 18865 1 24 . 1 1 3 3 LYS HE3 H 1 3.095 0.020 . 1 . . . A 3 LYS HE3 . 18865 1 25 . 1 1 4 4 HIS H H 1 8.521 0.020 . 1 . . . A 4 HIS H . 18865 1 26 . 1 1 4 4 HIS HA H 1 4.861 0.020 . 1 . . . A 4 HIS HA . 18865 1 27 . 1 1 4 4 HIS HB2 H 1 3.297 0.020 . 1 . . . A 4 HIS HB2 . 18865 1 28 . 1 1 4 4 HIS HB3 H 1 3.385 0.020 . 1 . . . A 4 HIS HB3 . 18865 1 29 . 1 1 4 4 HIS HD2 H 1 7.411 0.020 . 1 . . . A 4 HIS HD2 . 18865 1 30 . 1 1 4 4 HIS HE2 H 1 8.756 0.020 . 1 . . . A 4 HIS HE2 . 18865 1 31 . 1 1 5 5 LEU H H 1 8.459 0.020 . 1 . . . A 5 LEU H . 18865 1 32 . 1 1 5 5 LEU HA H 1 4.502 0.020 . 1 . . . A 5 LEU HA . 18865 1 33 . 1 1 5 5 LEU HB2 H 1 1.736 0.020 . 1 . . . A 5 LEU HB2 . 18865 1 34 . 1 1 5 5 LEU HB3 H 1 1.736 0.020 . 1 . . . A 5 LEU HB3 . 18865 1 35 . 1 1 5 5 LEU HG H 1 1.659 0.020 . 1 . . . A 5 LEU HG . 18865 1 36 . 1 1 5 5 LEU HD11 H 1 0.923 0.020 . 1 . . . A 5 LEU HD11 . 18865 1 37 . 1 1 5 5 LEU HD12 H 1 0.923 0.020 . 1 . . . A 5 LEU HD12 . 18865 1 38 . 1 1 5 5 LEU HD13 H 1 0.923 0.020 . 1 . . . A 5 LEU HD13 . 18865 1 39 . 1 1 5 5 LEU HD21 H 1 0.877 0.020 . 1 . . . A 5 LEU HD21 . 18865 1 40 . 1 1 5 5 LEU HD22 H 1 0.877 0.020 . 1 . . . A 5 LEU HD22 . 18865 1 41 . 1 1 5 5 LEU HD23 H 1 0.877 0.020 . 1 . . . A 5 LEU HD23 . 18865 1 42 . 1 1 6 6 GLY H H 1 8.393 0.020 . 1 . . . A 6 GLY H . 18865 1 43 . 1 1 6 6 GLY HA2 H 1 4.156 0.020 . 1 . . . A 6 GLY HA2 . 18865 1 44 . 1 1 6 6 GLY HA3 H 1 4.251 0.020 . 1 . . . A 6 GLY HA3 . 18865 1 45 . 1 1 7 7 GLY H H 1 8.631 0.020 . 1 . . . A 7 GLY H . 18865 1 46 . 1 1 7 7 GLY HA2 H 1 4.017 0.020 . 1 . . . A 7 GLY HA2 . 18865 1 47 . 1 1 7 7 GLY HA3 H 1 4.173 0.020 . 1 . . . A 7 GLY HA3 . 18865 1 48 . 1 1 8 8 CYS H H 1 8.819 0.020 . 1 . . . A 8 CYS H . 18865 1 49 . 1 1 8 8 CYS HA H 1 4.518 0.020 . 1 . . . A 8 CYS HA . 18865 1 50 . 1 1 8 8 CYS HB2 H 1 2.985 0.020 . 1 . . . A 8 CYS HB2 . 18865 1 51 . 1 1 8 8 CYS HB3 H 1 3.048 0.020 . 1 . . . A 8 CYS HB3 . 18865 1 52 . 1 1 9 9 TRP H H 1 8.130 0.020 . 1 . . . A 9 TRP H . 18865 1 53 . 1 1 9 9 TRP HA H 1 4.440 0.020 . 1 . . . A 9 TRP HA . 18865 1 54 . 1 1 9 9 TRP HB2 H 1 3.376 0.020 . 1 . . . A 9 TRP HB2 . 18865 1 55 . 1 1 9 9 TRP HB3 H 1 3.423 0.020 . 1 . . . A 9 TRP HB3 . 18865 1 56 . 1 1 9 9 TRP HD1 H 1 7.506 0.020 . 1 . . . A 9 TRP HD1 . 18865 1 57 . 1 1 9 9 TRP HE1 H 1 10.243 0.020 . 1 . . . A 9 TRP HE1 . 18865 1 58 . 1 1 9 9 TRP HE3 H 1 7.115 0.020 . 1 . . . A 9 TRP HE3 . 18865 1 59 . 1 1 9 9 TRP HZ2 H 1 7.111 0.020 . 1 . . . A 9 TRP HZ2 . 18865 1 60 . 1 1 9 9 TRP HZ3 H 1 7.504 0.020 . 1 . . . A 9 TRP HZ3 . 18865 1 61 . 1 1 9 9 TRP HH2 H 1 6.957 0.020 . 1 . . . A 9 TRP HH2 . 18865 1 62 . 1 1 10 10 LEU H H 1 7.752 0.020 . 1 . . . A 10 LEU H . 18865 1 63 . 1 1 10 10 LEU HA H 1 4.017 0.020 . 1 . . . A 10 LEU HA . 18865 1 64 . 1 1 10 10 LEU HB2 H 1 1.640 0.020 . 1 . . . A 10 LEU HB2 . 18865 1 65 . 1 1 10 10 LEU HB3 H 1 1.767 0.020 . 1 . . . A 10 LEU HB3 . 18865 1 66 . 1 1 10 10 LEU HG H 1 1.559 0.020 . 1 . . . A 10 LEU HG . 18865 1 67 . 1 1 10 10 LEU HD11 H 1 0.981 0.020 . 1 . . . A 10 LEU HD11 . 18865 1 68 . 1 1 10 10 LEU HD12 H 1 0.981 0.020 . 1 . . . A 10 LEU HD12 . 18865 1 69 . 1 1 10 10 LEU HD13 H 1 0.981 0.020 . 1 . . . A 10 LEU HD13 . 18865 1 70 . 1 1 11 11 ALA H H 1 7.864 0.020 . 1 . . . A 11 ALA H . 18865 1 71 . 1 1 11 11 ALA HA H 1 3.970 0.020 . 1 . . . A 11 ALA HA . 18865 1 72 . 1 1 11 11 ALA HB1 H 1 1.465 0.020 . 1 . . . A 11 ALA HB1 . 18865 1 73 . 1 1 11 11 ALA HB2 H 1 1.465 0.020 . 1 . . . A 11 ALA HB2 . 18865 1 74 . 1 1 11 11 ALA HB3 H 1 1.465 0.020 . 1 . . . A 11 ALA HB3 . 18865 1 75 . 1 1 12 12 ILE H H 1 7.995 0.020 . 1 . . . A 12 ILE H . 18865 1 76 . 1 1 12 12 ILE HA H 1 3.642 0.020 . 1 . . . A 12 ILE HA . 18865 1 77 . 1 1 12 12 ILE HB H 1 2.166 0.020 . 1 . . . A 12 ILE HB . 18865 1 78 . 1 1 12 12 ILE HG12 H 1 1.783 0.020 . 1 . . . A 12 ILE HG12 . 18865 1 79 . 1 1 12 12 ILE HG13 H 1 1.088 0.020 . 1 . . . A 12 ILE HG13 . 18865 1 80 . 1 1 12 12 ILE HG21 H 1 0.985 0.020 . 1 . . . A 12 ILE HG21 . 18865 1 81 . 1 1 12 12 ILE HG22 H 1 0.985 0.020 . 1 . . . A 12 ILE HG22 . 18865 1 82 . 1 1 12 12 ILE HG23 H 1 0.985 0.020 . 1 . . . A 12 ILE HG23 . 18865 1 83 . 1 1 12 12 ILE HD11 H 1 0.730 0.020 . 1 . . . A 12 ILE HD11 . 18865 1 84 . 1 1 12 12 ILE HD12 H 1 0.730 0.020 . 1 . . . A 12 ILE HD12 . 18865 1 85 . 1 1 12 12 ILE HD13 H 1 0.730 0.020 . 1 . . . A 12 ILE HD13 . 18865 1 86 . 1 1 13 13 VAL H H 1 8.256 0.020 . 1 . . . A 13 VAL H . 18865 1 87 . 1 1 13 13 VAL HA H 1 3.623 0.020 . 1 . . . A 13 VAL HA . 18865 1 88 . 1 1 13 13 VAL HB H 1 2.356 0.020 . 1 . . . A 13 VAL HB . 18865 1 89 . 1 1 13 13 VAL HG11 H 1 1.017 0.020 . 1 . . . A 13 VAL HG11 . 18865 1 90 . 1 1 13 13 VAL HG12 H 1 1.017 0.020 . 1 . . . A 13 VAL HG12 . 18865 1 91 . 1 1 13 13 VAL HG13 H 1 1.017 0.020 . 1 . . . A 13 VAL HG13 . 18865 1 92 . 1 1 13 13 VAL HG21 H 1 1.095 0.020 . 1 . . . A 13 VAL HG21 . 18865 1 93 . 1 1 13 13 VAL HG22 H 1 1.095 0.020 . 1 . . . A 13 VAL HG22 . 18865 1 94 . 1 1 13 13 VAL HG23 H 1 1.095 0.020 . 1 . . . A 13 VAL HG23 . 18865 1 95 . 1 1 14 14 CYS H H 1 8.302 0.020 . 1 . . . A 14 CYS H . 18865 1 96 . 1 1 14 14 CYS HA H 1 4.080 0.020 . 1 . . . A 14 CYS HA . 18865 1 97 . 1 1 14 14 CYS HB2 H 1 2.594 0.020 . 1 . . . A 14 CYS HB2 . 18865 1 98 . 1 1 14 14 CYS HB3 H 1 2.673 0.020 . 1 . . . A 14 CYS HB3 . 18865 1 99 . 1 1 14 14 CYS HG H 1 3.238 0.020 . 1 . . . A 14 CYS HG . 18865 1 100 . 1 1 15 15 VAL H H 1 8.239 0.020 . 1 . . . A 15 VAL H . 18865 1 101 . 1 1 15 15 VAL HA H 1 3.767 0.020 . 1 . . . A 15 VAL HA . 18865 1 102 . 1 1 15 15 VAL HB H 1 2.359 0.020 . 1 . . . A 15 VAL HB . 18865 1 103 . 1 1 15 15 VAL HG11 H 1 1.174 0.020 . 1 . . . A 15 VAL HG11 . 18865 1 104 . 1 1 15 15 VAL HG12 H 1 1.174 0.020 . 1 . . . A 15 VAL HG12 . 18865 1 105 . 1 1 15 15 VAL HG13 H 1 1.174 0.020 . 1 . . . A 15 VAL HG13 . 18865 1 106 . 1 1 15 15 VAL HG21 H 1 1.064 0.020 . 1 . . . A 15 VAL HG21 . 18865 1 107 . 1 1 15 15 VAL HG22 H 1 1.064 0.020 . 1 . . . A 15 VAL HG22 . 18865 1 108 . 1 1 15 15 VAL HG23 H 1 1.064 0.020 . 1 . . . A 15 VAL HG23 . 18865 1 109 . 1 1 16 16 LEU H H 1 8.379 0.020 . 1 . . . A 16 LEU H . 18865 1 110 . 1 1 16 16 LEU HA H 1 4.173 0.020 . 1 . . . A 16 LEU HA . 18865 1 111 . 1 1 16 16 LEU HB2 H 1 1.971 0.020 . 1 . . . A 16 LEU HB2 . 18865 1 112 . 1 1 16 16 LEU HB3 H 1 2.049 0.020 . 1 . . . A 16 LEU HB3 . 18865 1 113 . 1 1 16 16 LEU HG H 1 1.669 0.020 . 1 . . . A 16 LEU HG . 18865 1 114 . 1 1 16 16 LEU HD11 H 1 0.970 0.020 . 1 . . . A 16 LEU HD11 . 18865 1 115 . 1 1 16 16 LEU HD12 H 1 0.970 0.020 . 1 . . . A 16 LEU HD12 . 18865 1 116 . 1 1 16 16 LEU HD13 H 1 0.970 0.020 . 1 . . . A 16 LEU HD13 . 18865 1 117 . 1 1 17 17 LEU H H 1 8.568 0.020 . 1 . . . A 17 LEU H . 18865 1 118 . 1 1 17 17 LEU HA H 1 4.157 0.020 . 1 . . . A 17 LEU HA . 18865 1 119 . 1 1 17 17 LEU HB2 H 1 1.880 0.020 . 1 . . . A 17 LEU HB2 . 18865 1 120 . 1 1 17 17 LEU HB3 H 1 1.880 0.020 . 1 . . . A 17 LEU HB3 . 18865 1 121 . 1 1 17 17 LEU HG H 1 1.605 0.020 . 1 . . . A 17 LEU HG . 18865 1 122 . 1 1 17 17 LEU HD11 H 1 0.923 0.020 . 1 . . . A 17 LEU HD11 . 18865 1 123 . 1 1 17 17 LEU HD12 H 1 0.923 0.020 . 1 . . . A 17 LEU HD12 . 18865 1 124 . 1 1 17 17 LEU HD13 H 1 0.923 0.020 . 1 . . . A 17 LEU HD13 . 18865 1 125 . 1 1 17 17 LEU HD21 H 1 0.890 0.020 . 1 . . . A 17 LEU HD21 . 18865 1 126 . 1 1 17 17 LEU HD22 H 1 0.890 0.020 . 1 . . . A 17 LEU HD22 . 18865 1 127 . 1 1 17 17 LEU HD23 H 1 0.890 0.020 . 1 . . . A 17 LEU HD23 . 18865 1 128 . 1 1 18 18 PHE H H 1 8.632 0.020 . 1 . . . A 18 PHE H . 18865 1 129 . 1 1 18 18 PHE HA H 1 4.361 0.020 . 1 . . . A 18 PHE HA . 18865 1 130 . 1 1 18 18 PHE HB2 H 1 3.313 0.020 . 1 . . . A 18 PHE HB2 . 18865 1 131 . 1 1 18 18 PHE HB3 H 1 3.313 0.020 . 1 . . . A 18 PHE HB3 . 18865 1 132 . 1 1 18 18 PHE HD1 H 1 7.302 0.020 . 1 . . . A 18 PHE HD1 . 18865 1 133 . 1 1 18 18 PHE HD2 H 1 7.302 0.020 . 1 . . . A 18 PHE HD2 . 18865 1 134 . 1 1 18 18 PHE HE1 H 1 7.255 0.020 . 1 . . . A 18 PHE HE1 . 18865 1 135 . 1 1 18 18 PHE HE2 H 1 7.255 0.020 . 1 . . . A 18 PHE HE2 . 18865 1 136 . 1 1 18 18 PHE HZ H 1 6.998 0.020 . 1 . . . A 18 PHE HZ . 18865 1 137 . 1 1 19 19 SER H H 1 8.427 0.020 . 1 . . . A 19 SER H . 18865 1 138 . 1 1 19 19 SER HA H 1 4.298 0.020 . 1 . . . A 19 SER HA . 18865 1 139 . 1 1 19 19 SER HB2 H 1 4.079 0.020 . 1 . . . A 19 SER HB2 . 18865 1 140 . 1 1 19 19 SER HB3 H 1 4.173 0.020 . 1 . . . A 19 SER HB3 . 18865 1 141 . 1 1 20 20 GLN H H 1 7.974 0.020 . 1 . . . A 20 GLN H . 18865 1 142 . 1 1 20 20 GLN HA H 1 4.407 0.020 . 1 . . . A 20 GLN HA . 18865 1 143 . 1 1 20 20 GLN HB2 H 1 2.249 0.020 . 1 . . . A 20 GLN HB2 . 18865 1 144 . 1 1 20 20 GLN HB3 H 1 2.370 0.020 . 1 . . . A 20 GLN HB3 . 18865 1 145 . 1 1 20 20 GLN HG2 H 1 2.459 0.020 . 1 . . . A 20 GLN HG2 . 18865 1 146 . 1 1 20 20 GLN HG3 H 1 2.605 0.020 . 1 . . . A 20 GLN HG3 . 18865 1 147 . 1 1 20 20 GLN HE21 H 1 6.876 0.020 . 1 . . . A 20 GLN HE21 . 18865 1 148 . 1 1 20 20 GLN HE22 H 1 7.342 0.020 . 1 . . . A 20 GLN HE22 . 18865 1 149 . 1 1 21 21 LEU H H 1 8.125 0.020 . 1 . . . A 21 LEU H . 18865 1 150 . 1 1 21 21 LEU HA H 1 4.297 0.020 . 1 . . . A 21 LEU HA . 18865 1 151 . 1 1 21 21 LEU HB2 H 1 1.908 0.020 . 1 . . . A 21 LEU HB2 . 18865 1 152 . 1 1 21 21 LEU HB3 H 1 1.965 0.020 . 1 . . . A 21 LEU HB3 . 18865 1 153 . 1 1 21 21 LEU HG H 1 1.695 0.020 . 1 . . . A 21 LEU HG . 18865 1 154 . 1 1 21 21 LEU HD21 H 1 0.969 0.020 . 1 . . . A 21 LEU HD21 . 18865 1 155 . 1 1 21 21 LEU HD22 H 1 0.969 0.020 . 1 . . . A 21 LEU HD22 . 18865 1 156 . 1 1 21 21 LEU HD23 H 1 0.969 0.020 . 1 . . . A 21 LEU HD23 . 18865 1 157 . 1 1 22 22 SER H H 1 8.130 0.020 . 1 . . . A 22 SER H . 18865 1 158 . 1 1 22 22 SER HA H 1 4.340 0.020 . 1 . . . A 22 SER HA . 18865 1 159 . 1 1 22 22 SER HB2 H 1 3.930 0.020 . 1 . . . A 22 SER HB2 . 18865 1 160 . 1 1 22 22 SER HB3 H 1 4.024 0.020 . 1 . . . A 22 SER HB3 . 18865 1 161 . 1 1 23 23 SER H H 1 7.952 0.020 . 1 . . . A 23 SER H . 18865 1 162 . 1 1 23 23 SER HA H 1 4.533 0.020 . 1 . . . A 23 SER HA . 18865 1 163 . 1 1 23 23 SER HB2 H 1 4.080 0.020 . 1 . . . A 23 SER HB2 . 18865 1 164 . 1 1 23 23 SER HB3 H 1 4.111 0.020 . 1 . . . A 23 SER HB3 . 18865 1 165 . 1 1 24 24 VAL H H 1 7.849 0.020 . 1 . . . A 24 VAL H . 18865 1 166 . 1 1 24 24 VAL HA H 1 4.079 0.020 . 1 . . . A 24 VAL HA . 18865 1 167 . 1 1 24 24 VAL HB H 1 2.314 0.020 . 1 . . . A 24 VAL HB . 18865 1 168 . 1 1 24 24 VAL HG11 H 1 1.127 0.020 . 1 . . . A 24 VAL HG11 . 18865 1 169 . 1 1 24 24 VAL HG12 H 1 1.127 0.020 . 1 . . . A 24 VAL HG12 . 18865 1 170 . 1 1 24 24 VAL HG13 H 1 1.127 0.020 . 1 . . . A 24 VAL HG13 . 18865 1 171 . 1 1 24 24 VAL HG21 H 1 1.066 0.020 . 1 . . . A 24 VAL HG21 . 18865 1 172 . 1 1 24 24 VAL HG22 H 1 1.066 0.020 . 1 . . . A 24 VAL HG22 . 18865 1 173 . 1 1 24 24 VAL HG23 H 1 1.066 0.020 . 1 . . . A 24 VAL HG23 . 18865 1 174 . 1 1 25 25 LYS H H 1 8.115 0.020 . 1 . . . A 25 LYS H . 18865 1 175 . 1 1 25 25 LYS HA H 1 4.345 0.020 . 1 . . . A 25 LYS HA . 18865 1 176 . 1 1 25 25 LYS HB2 H 1 1.922 0.020 . 1 . . . A 25 LYS HB2 . 18865 1 177 . 1 1 25 25 LYS HB3 H 1 2.000 0.020 . 1 . . . A 25 LYS HB3 . 18865 1 178 . 1 1 25 25 LYS HG2 H 1 1.565 0.020 . 1 . . . A 25 LYS HG2 . 18865 1 179 . 1 1 25 25 LYS HG3 H 1 1.611 0.020 . 1 . . . A 25 LYS HG3 . 18865 1 180 . 1 1 25 25 LYS HD3 H 1 1.810 0.020 . 1 . . . A 25 LYS HD3 . 18865 1 181 . 1 1 25 25 LYS HE2 H 1 3.127 0.020 . 1 . . . A 25 LYS HE2 . 18865 1 182 . 1 1 25 25 LYS HE3 H 1 3.127 0.020 . 1 . . . A 25 LYS HE3 . 18865 1 183 . 1 1 25 25 LYS HZ1 H 1 7.608 0.020 . 1 . . . A 25 LYS HZ1 . 18865 1 184 . 1 1 25 25 LYS HZ2 H 1 7.608 0.020 . 1 . . . A 25 LYS HZ2 . 18865 1 185 . 1 1 25 25 LYS HZ3 H 1 7.608 0.020 . 1 . . . A 25 LYS HZ3 . 18865 1 186 . 1 1 26 26 ALA H H 1 8.052 0.020 . 1 . . . A 26 ALA H . 18865 1 187 . 1 1 26 26 ALA HA H 1 4.407 0.020 . 1 . . . A 26 ALA HA . 18865 1 188 . 1 1 26 26 ALA HB1 H 1 1.563 0.020 . 1 . . . A 26 ALA HB1 . 18865 1 189 . 1 1 26 26 ALA HB2 H 1 1.563 0.020 . 1 . . . A 26 ALA HB2 . 18865 1 190 . 1 1 26 26 ALA HB3 H 1 1.563 0.020 . 1 . . . A 26 ALA HB3 . 18865 1 191 . 1 1 27 27 ARG H H 1 8.053 0.020 . 1 . . . A 27 ARG H . 18865 1 192 . 1 1 27 27 ARG HA H 1 4.438 0.020 . 1 . . . A 27 ARG HA . 18865 1 193 . 1 1 27 27 ARG HB2 H 1 1.862 0.020 . 1 . . . A 27 ARG HB2 . 18865 1 194 . 1 1 27 27 ARG HB3 H 1 1.814 0.020 . 1 . . . A 27 ARG HB3 . 18865 1 195 . 1 1 27 27 ARG HG2 H 1 1.956 0.020 . 1 . . . A 27 ARG HG2 . 18865 1 196 . 1 1 27 27 ARG HG3 H 1 2.049 0.020 . 1 . . . A 27 ARG HG3 . 18865 1 197 . 1 1 27 27 ARG HD2 H 1 3.344 0.020 . 1 . . . A 27 ARG HD2 . 18865 1 198 . 1 1 27 27 ARG HD3 H 1 3.344 0.020 . 1 . . . A 27 ARG HD3 . 18865 1 199 . 1 1 27 27 ARG HE H 1 7.334 0.020 . 1 . . . A 27 ARG HE . 18865 1 200 . 1 1 28 28 GLY H H 1 8.255 0.020 . 1 . . . A 28 GLY H . 18865 1 201 . 1 1 28 28 GLY HA2 H 1 4.079 0.020 . 1 . . . A 28 GLY HA2 . 18865 1 202 . 1 1 28 28 GLY HA3 H 1 4.437 0.020 . 1 . . . A 28 GLY HA3 . 18865 1 203 . 1 1 29 29 ILE H H 1 7.863 0.020 . 1 . . . A 29 ILE H . 18865 1 204 . 1 1 29 29 ILE HA H 1 4.316 0.020 . 1 . . . A 29 ILE HA . 18865 1 205 . 1 1 29 29 ILE HB H 1 2.000 0.020 . 1 . . . A 29 ILE HB . 18865 1 206 . 1 1 29 29 ILE HG12 H 1 1.595 0.020 . 1 . . . A 29 ILE HG12 . 18865 1 207 . 1 1 29 29 ILE HG13 H 1 1.297 0.020 . 1 . . . A 29 ILE HG13 . 18865 1 208 . 1 1 29 29 ILE HG21 H 1 1.048 0.020 . 1 . . . A 29 ILE HG21 . 18865 1 209 . 1 1 29 29 ILE HG22 H 1 1.048 0.020 . 1 . . . A 29 ILE HG22 . 18865 1 210 . 1 1 29 29 ILE HG23 H 1 1.048 0.020 . 1 . . . A 29 ILE HG23 . 18865 1 211 . 1 1 29 29 ILE HD11 H 1 0.985 0.020 . 1 . . . A 29 ILE HD11 . 18865 1 212 . 1 1 29 29 ILE HD12 H 1 0.985 0.020 . 1 . . . A 29 ILE HD12 . 18865 1 213 . 1 1 29 29 ILE HD13 H 1 0.985 0.020 . 1 . . . A 29 ILE HD13 . 18865 1 214 . 1 1 30 30 LYS H H 1 8.298 0.020 . 1 . . . A 30 LYS H . 18865 1 215 . 1 1 30 30 LYS HA H 1 4.454 0.020 . 1 . . . A 30 LYS HA . 18865 1 216 . 1 1 30 30 LYS HB2 H 1 1.904 0.020 . 1 . . . A 30 LYS HB2 . 18865 1 217 . 1 1 30 30 LYS HB3 H 1 1.999 0.020 . 1 . . . A 30 LYS HB3 . 18865 1 218 . 1 1 30 30 LYS HG2 H 1 1.544 0.020 . 1 . . . A 30 LYS HG2 . 18865 1 219 . 1 1 30 30 LYS HG3 H 1 1.590 0.020 . 1 . . . A 30 LYS HG3 . 18865 1 220 . 1 1 30 30 LYS HD2 H 1 1.810 0.020 . 1 . . . A 30 LYS HD2 . 18865 1 221 . 1 1 30 30 LYS HD3 H 1 1.810 0.020 . 1 . . . A 30 LYS HD3 . 18865 1 222 . 1 1 30 30 LYS HE2 H 1 3.130 0.020 . 1 . . . A 30 LYS HE2 . 18865 1 223 . 1 1 30 30 LYS HE3 H 1 3.130 0.020 . 1 . . . A 30 LYS HE3 . 18865 1 224 . 1 1 30 30 LYS HZ1 H 1 7.611 0.020 . 1 . . . A 30 LYS HZ1 . 18865 1 225 . 1 1 30 30 LYS HZ2 H 1 7.611 0.020 . 1 . . . A 30 LYS HZ2 . 18865 1 226 . 1 1 30 30 LYS HZ3 H 1 7.611 0.020 . 1 . . . A 30 LYS HZ3 . 18865 1 stop_ save_