data_25209 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25209 _Entry.Title ; Binding activity, structure, and immunogenicity of synthetic peptides derived from Plasmodium falciparum CelTOS and TRSP proteins ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-09 _Entry.Accession_date 2014-09-09 _Entry.Last_release_date 2014-10-07 _Entry.Original_release_date 2014-10-07 _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 Hernando Curtidor . . . 25209 2 Gabriela Arevalo-Pinzon . . . 25209 3 Adriana Bermudez . . . 25209 4 Dayana Calderon . . . 25209 5 Magnolia Vanegas . . . 25209 6 Liliana 'Pati o' . . . 25209 7 'Manuel A' Patarroyo . . . 25209 8 'Manuel E' Patarroyo . . . 25209 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' . 25209 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TRSP . 25209 'Plasmodium falciparum' . 25209 peptide . 25209 Vaccine . 25209 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25209 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 147 25209 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 . . 2014-10-07 2014-09-09 original author . 25209 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MUF 'BMRB Entry Tracking System' 25209 BMRB 25211 'peptide 6762' 25209 stop_ save_ ############### # Citations # ############### save_reference_citation _Citation.Sf_category citations _Citation.Sf_framecode reference_citation _Citation.Entry_ID 25209 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21952731 _Citation.Full_citation . _Citation.Title ; Binding activity, structure, and immunogenicity of synthetic peptides derived from Plasmodium falciparum CelTOS and TRSP proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Amino Acids' _Citation.Journal_name_full . _Citation.Journal_volume 43 _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 365 _Citation.Page_last 378 _Citation.Year 2012 _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 Hernando Curtidor H. . . 25209 1 2 Gabriela Arevalo-Pinzon G. . . 25209 1 3 Adriana Bermudez A. . . 25209 1 4 Dayana Calderon D. . . 25209 1 5 Magnolia Vanegas M. . . 25209 1 6 Liliana Patino L. C. . 25209 1 7 Manuel Patarroyo M. A. . 25209 1 8 Manuel Patarroyo M. E. . 25209 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25209 _Assembly.ID 1 _Assembly.Name 'synthetic peptide 36075' _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 'peptide 36075' 1 $entity A . yes native no no . . . 25209 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25209 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 SDVRYNKSFINNRLLNEHAH _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2432.697 _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 2MUF . "Binding Activity, Structure, And Immunogenicity Of Synthetic Peptides Derived From Plasmodium Falciparum Celtos And Trsp Protei" . . . . . 100.00 20 100.00 100.00 4.92e-04 . . . . 25209 1 2 no EMBL CAD49000 . "Sporozoite stage TSP1 domain protein, S21 [Plasmodium falciparum 3D7]" . . . . . 100.00 163 100.00 100.00 3.12e-04 . . . . 25209 1 3 no EMBL CDO62139 . "sporozoite stage TSP1 domain protein, S21 [Plasmodium reichenowi]" . . . . . 100.00 163 100.00 100.00 3.81e-04 . . . . 25209 1 4 no GB AEX93052 . "TRSP, partial [Plasmodium falciparum]" . . . . . 100.00 100 100.00 100.00 1.88e-04 . . . . 25209 1 5 no GB ETW21022 . "hypothetical protein PFFVO_00028 [Plasmodium falciparum Vietnam Oak-Knoll (FVO)]" . . . . . 100.00 1225 100.00 100.00 3.55e-03 . . . . 25209 1 6 no GB ETW28237 . "hypothetical protein PFFCH_04394 [Plasmodium falciparum FCH/4]" . . . . . 100.00 153 100.00 100.00 2.86e-04 . . . . 25209 1 7 no GB ETW39268 . "hypothetical protein PFTANZ_00042 [Plasmodium falciparum Tanzania (2000708)]" . . . . . 100.00 145 100.00 100.00 2.39e-04 . . . . 25209 1 8 no GB ETW45517 . "hypothetical protein PFNF135_00039 [Plasmodium falciparum NF135/5.C10]" . . . . . 100.00 148 100.00 100.00 2.24e-04 . . . . 25209 1 9 no REF XP_001350972 . "Sporozoite stage TSP1 domain protein, S21 [Plasmodium falciparum 3D7]" . . . . . 100.00 163 100.00 100.00 3.12e-04 . . . . 25209 1 10 no REF XP_012760794 . "sporozoite stage TSP1 domain protein, S21 [Plasmodium reichenowi]" . . . . . 100.00 163 100.00 100.00 3.81e-04 . . . . 25209 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 1 SER . 25209 1 2 2 ASP . 25209 1 3 3 VAL . 25209 1 4 4 ARG . 25209 1 5 5 TYR . 25209 1 6 6 ASN . 25209 1 7 7 LYS . 25209 1 8 8 SER . 25209 1 9 9 PHE . 25209 1 10 10 ILE . 25209 1 11 11 ASN . 25209 1 12 12 ASN . 25209 1 13 13 ARG . 25209 1 14 14 LEU . 25209 1 15 15 LEU . 25209 1 16 16 ASN . 25209 1 17 17 GLU . 25209 1 18 18 HIS . 25209 1 19 19 ALA . 25209 1 20 20 HIS . 25209 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 . SER 1 1 25209 1 . ASP 2 2 25209 1 . VAL 3 3 25209 1 . ARG 4 4 25209 1 . TYR 5 5 25209 1 . ASN 6 6 25209 1 . LYS 7 7 25209 1 . SER 8 8 25209 1 . PHE 9 9 25209 1 . ILE 10 10 25209 1 . ASN 11 11 25209 1 . ASN 12 12 25209 1 . ARG 13 13 25209 1 . LEU 14 14 25209 1 . LEU 15 15 25209 1 . ASN 16 16 25209 1 . GLU 17 17 25209 1 . HIS 18 18 25209 1 . ALA 19 19 25209 1 . HIS 20 20 25209 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 25209 _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 $entity . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25209 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 25209 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25209 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25209 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 'peptide 36075' 'natural abundance' . . 1 $entity . . 8 . . mM . . . . 25209 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 25209 _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 temperature 295 . K 25209 1 pH 3.7 . pH 25209 1 pressure 1 . atm 25209 1 stop_ save_ ############################ # Computer software used # ############################ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 25209 _Software.ID 1 _Software.Name InsightII _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 25209 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25209 1 refinement 25209 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25209 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 25209 _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 DRX . 600 . . . 25209 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 25209 _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 . . . . . . . . . . . . . . . . 25209 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25209 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25209 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 25209 _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 . . . . . . . . . 25209 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 25209 _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 2 '2D 1H-1H TOCSY' . . . 25209 1 3 '2D 1H-1H NOESY' . . . 25209 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 SER HA H 1 4.000 0.02 . 1 . . . A 1 SER HA . 25209 1 2 . 1 1 1 1 SER HB2 H 1 3.700 0.02 . 1 . . . A 1 SER HB2 . 25209 1 3 . 1 1 1 1 SER HB3 H 1 3.700 0.02 . 1 . . . A 1 SER HB3 . 25209 1 4 . 1 1 1 1 SER H H 1 8.050 0.02 . 1 . . . A 1 SER H1 . 25209 1 5 . 1 1 2 2 ASP H H 1 8.620 0.02 . 1 . . . A 2 ASP H . 25209 1 6 . 1 1 2 2 ASP HA H 1 4.700 0.02 . 1 . . . A 2 ASP HA . 25209 1 7 . 1 1 2 2 ASP HB2 H 1 2.750 0.02 . 2 . . . A 2 ASP HB2 . 25209 1 8 . 1 1 2 2 ASP HB3 H 1 2.620 0.02 . 2 . . . A 2 ASP HB3 . 25209 1 9 . 1 1 3 3 VAL H H 1 8.110 0.02 . 1 . . . A 3 VAL H . 25209 1 10 . 1 1 3 3 VAL HA H 1 3.900 0.02 . 1 . . . A 3 VAL HA . 25209 1 11 . 1 1 3 3 VAL HB H 1 2.000 0.02 . 1 . . . A 3 VAL HB . 25209 1 12 . 1 1 3 3 VAL HG11 H 1 0.800 0.02 . 1 . . . A 3 VAL HG11 . 25209 1 13 . 1 1 3 3 VAL HG12 H 1 0.800 0.02 . 1 . . . A 3 VAL HG12 . 25209 1 14 . 1 1 3 3 VAL HG13 H 1 0.800 0.02 . 1 . . . A 3 VAL HG13 . 25209 1 15 . 1 1 3 3 VAL HG21 H 1 0.800 0.02 . 1 . . . A 3 VAL HG21 . 25209 1 16 . 1 1 3 3 VAL HG22 H 1 0.800 0.02 . 1 . . . A 3 VAL HG22 . 25209 1 17 . 1 1 3 3 VAL HG23 H 1 0.800 0.02 . 1 . . . A 3 VAL HG23 . 25209 1 18 . 1 1 4 4 ARG H H 1 8.150 0.02 . 1 . . . A 4 ARG H . 25209 1 19 . 1 1 4 4 ARG HA H 1 3.950 0.02 . 1 . . . A 4 ARG HA . 25209 1 20 . 1 1 4 4 ARG HB2 H 1 1.610 0.02 . 1 . . . A 4 ARG HB2 . 25209 1 21 . 1 1 4 4 ARG HB3 H 1 1.610 0.02 . 1 . . . A 4 ARG HB3 . 25209 1 22 . 1 1 4 4 ARG HG2 H 1 1.490 0.02 . 1 . . . A 4 ARG HG2 . 25209 1 23 . 1 1 4 4 ARG HG3 H 1 1.490 0.02 . 1 . . . A 4 ARG HG3 . 25209 1 24 . 1 1 4 4 ARG HD2 H 1 3.120 0.02 . 1 . . . A 4 ARG HD2 . 25209 1 25 . 1 1 4 4 ARG HD3 H 1 3.120 0.02 . 1 . . . A 4 ARG HD3 . 25209 1 26 . 1 1 4 4 ARG HH11 H 1 7.320 0.02 . 1 . . . A 4 ARG HH11 . 25209 1 27 . 1 1 4 4 ARG HH12 H 1 7.320 0.02 . 1 . . . A 4 ARG HH12 . 25209 1 28 . 1 1 5 5 TYR H H 1 7.680 0.02 . 1 . . . A 5 TYR H . 25209 1 29 . 1 1 5 5 TYR HA H 1 4.320 0.02 . 1 . . . A 5 TYR HA . 25209 1 30 . 1 1 5 5 TYR HB2 H 1 3.000 0.02 . 2 . . . A 5 TYR HB2 . 25209 1 31 . 1 1 5 5 TYR HB3 H 1 2.800 0.02 . 2 . . . A 5 TYR HB3 . 25209 1 32 . 1 1 5 5 TYR HD1 H 1 7.400 0.02 . 1 . . . A 5 TYR HD1 . 25209 1 33 . 1 1 5 5 TYR HD2 H 1 7.400 0.02 . 1 . . . A 5 TYR HD2 . 25209 1 34 . 1 1 5 5 TYR HE1 H 1 7.430 0.02 . 1 . . . A 5 TYR HE1 . 25209 1 35 . 1 1 5 5 TYR HE2 H 1 7.430 0.02 . 1 . . . A 5 TYR HE2 . 25209 1 36 . 1 1 6 6 ASN H H 1 8.000 0.02 . 1 . . . A 6 ASN H . 25209 1 37 . 1 1 6 6 ASN HA H 1 4.350 0.02 . 1 . . . A 6 ASN HA . 25209 1 38 . 1 1 6 6 ASN HB2 H 1 2.750 0.02 . 2 . . . A 6 ASN HB2 . 25209 1 39 . 1 1 6 6 ASN HB3 H 1 2.700 0.02 . 2 . . . A 6 ASN HB3 . 25209 1 40 . 1 1 6 6 ASN HD21 H 1 6.950 0.02 . 2 . . . A 6 ASN HD21 . 25209 1 41 . 1 1 6 6 ASN HD22 H 1 7.400 0.02 . 2 . . . A 6 ASN HD22 . 25209 1 42 . 1 1 7 7 LYS H H 1 7.960 0.02 . 1 . . . A 7 LYS H . 25209 1 43 . 1 1 7 7 LYS HA H 1 3.950 0.02 . 1 . . . A 7 LYS HA . 25209 1 44 . 1 1 7 7 LYS HB2 H 1 1.790 0.02 . 1 . . . A 7 LYS HB2 . 25209 1 45 . 1 1 7 7 LYS HB3 H 1 1.790 0.02 . 1 . . . A 7 LYS HB3 . 25209 1 46 . 1 1 7 7 LYS HG2 H 1 1.490 0.02 . 1 . . . A 7 LYS HG2 . 25209 1 47 . 1 1 7 7 LYS HG3 H 1 1.490 0.02 . 1 . . . A 7 LYS HG3 . 25209 1 48 . 1 1 7 7 LYS HD2 H 1 1.600 0.02 . 1 . . . A 7 LYS HD2 . 25209 1 49 . 1 1 7 7 LYS HD3 H 1 1.600 0.02 . 1 . . . A 7 LYS HD3 . 25209 1 50 . 1 1 7 7 LYS HE2 H 1 2.950 0.02 . 1 . . . A 7 LYS HE2 . 25209 1 51 . 1 1 7 7 LYS HE3 H 1 2.950 0.02 . 1 . . . A 7 LYS HE3 . 25209 1 52 . 1 1 8 8 SER H H 1 8.050 0.02 . 1 . . . A 8 SER H . 25209 1 53 . 1 1 8 8 SER HA H 1 4.200 0.02 . 1 . . . A 8 SER HA . 25209 1 54 . 1 1 8 8 SER HB2 H 1 3.700 0.02 . 1 . . . A 8 SER HB2 . 25209 1 55 . 1 1 8 8 SER HB3 H 1 3.700 0.02 . 1 . . . A 8 SER HB3 . 25209 1 56 . 1 1 9 9 PHE H H 1 7.920 0.02 . 1 . . . A 9 PHE H . 25209 1 57 . 1 1 9 9 PHE HA H 1 4.450 0.02 . 1 . . . A 9 PHE HA . 25209 1 58 . 1 1 9 9 PHE HB2 H 1 3.150 0.02 . 2 . . . A 9 PHE HB2 . 25209 1 59 . 1 1 9 9 PHE HB3 H 1 3.000 0.02 . 2 . . . A 9 PHE HB3 . 25209 1 60 . 1 1 9 9 PHE HD1 H 1 7.390 0.02 . 3 . . . A 9 PHE HD1 . 25209 1 61 . 1 1 9 9 PHE HD2 H 1 7.280 0.02 . 1 . . . A 9 PHE HD2 . 25209 1 62 . 1 1 9 9 PHE HE1 H 1 7.390 0.02 . 1 . . . A 9 PHE HE1 . 25209 1 63 . 1 1 9 9 PHE HE2 H 1 7.390 0.02 . 3 . . . A 9 PHE HE2 . 25209 1 64 . 1 1 10 10 ILE H H 1 7.820 0.02 . 1 . . . A 10 ILE H . 25209 1 65 . 1 1 10 10 ILE HA H 1 3.620 0.02 . 1 . . . A 10 ILE HA . 25209 1 66 . 1 1 10 10 ILE HB H 1 1.790 0.02 . 1 . . . A 10 ILE HB . 25209 1 67 . 1 1 10 10 ILE HG12 H 1 1.550 0.02 . 1 . . . A 10 ILE HG12 . 25209 1 68 . 1 1 10 10 ILE HG13 H 1 1.550 0.02 . 1 . . . A 10 ILE HG13 . 25209 1 69 . 1 1 10 10 ILE HG21 H 1 1.100 0.02 . 1 . . . A 10 ILE HG21 . 25209 1 70 . 1 1 10 10 ILE HG22 H 1 1.100 0.02 . 1 . . . A 10 ILE HG22 . 25209 1 71 . 1 1 10 10 ILE HG23 H 1 1.100 0.02 . 1 . . . A 10 ILE HG23 . 25209 1 72 . 1 1 10 10 ILE HD11 H 1 0.800 0.02 . 1 . . . A 10 ILE HD11 . 25209 1 73 . 1 1 10 10 ILE HD12 H 1 0.800 0.02 . 1 . . . A 10 ILE HD12 . 25209 1 74 . 1 1 10 10 ILE HD13 H 1 0.800 0.02 . 1 . . . A 10 ILE HD13 . 25209 1 75 . 1 1 11 11 ASN H H 1 8.150 0.02 . 1 . . . A 11 ASN H . 25209 1 76 . 1 1 11 11 ASN HA H 1 4.350 0.02 . 1 . . . A 11 ASN HA . 25209 1 77 . 1 1 11 11 ASN HB2 H 1 2.700 0.02 . 1 . . . A 11 ASN HB2 . 25209 1 78 . 1 1 11 11 ASN HB3 H 1 2.700 0.02 . 1 . . . A 11 ASN HB3 . 25209 1 79 . 1 1 11 11 ASN HD21 H 1 7.340 0.02 . 1 . . . A 11 ASN HD21 . 25209 1 80 . 1 1 11 11 ASN HD22 H 1 7.340 0.02 . 1 . . . A 11 ASN HD22 . 25209 1 81 . 1 1 12 12 ASN H H 1 7.880 0.02 . 1 . . . A 12 ASN H . 25209 1 82 . 1 1 12 12 ASN HA H 1 4.500 0.02 . 1 . . . A 12 ASN HA . 25209 1 83 . 1 1 12 12 ASN HB2 H 1 2.700 0.02 . 2 . . . A 12 ASN HB2 . 25209 1 84 . 1 1 12 12 ASN HB3 H 1 2.800 0.02 . 2 . . . A 12 ASN HB3 . 25209 1 85 . 1 1 12 12 ASN HD21 H 1 6.850 0.02 . 2 . . . A 12 ASN HD21 . 25209 1 86 . 1 1 12 12 ASN HD22 H 1 7.330 0.02 . 2 . . . A 12 ASN HD22 . 25209 1 87 . 1 1 13 13 ARG H H 1 8.300 0.02 . 1 . . . A 13 ARG H . 25209 1 88 . 1 1 13 13 ARG HA H 1 4.000 0.02 . 1 . . . A 13 ARG HA . 25209 1 89 . 1 1 13 13 ARG HB2 H 1 1.750 0.02 . 1 . . . A 13 ARG HB2 . 25209 1 90 . 1 1 13 13 ARG HB3 H 1 1.750 0.02 . 1 . . . A 13 ARG HB3 . 25209 1 91 . 1 1 13 13 ARG HG2 H 1 1.480 0.02 . 2 . . . A 13 ARG HG2 . 25209 1 92 . 1 1 13 13 ARG HG3 H 1 1.450 0.02 . 2 . . . A 13 ARG HG3 . 25209 1 93 . 1 1 13 13 ARG HD2 H 1 2.780 0.02 . 1 . . . A 13 ARG HD2 . 25209 1 94 . 1 1 13 13 ARG HD3 H 1 2.780 0.02 . 1 . . . A 13 ARG HD3 . 25209 1 95 . 1 1 13 13 ARG HH21 H 1 7.390 0.02 . 1 . . . A 13 ARG HH21 . 25209 1 96 . 1 1 13 13 ARG HH22 H 1 7.390 0.02 . 1 . . . A 13 ARG HH22 . 25209 1 97 . 1 1 14 14 LEU H H 1 8.110 0.02 . 1 . . . A 14 LEU H . 25209 1 98 . 1 1 14 14 LEU HA H 1 3.900 0.02 . 1 . . . A 14 LEU HA . 25209 1 99 . 1 1 14 14 LEU HB2 H 1 1.650 0.02 . 1 . . . A 14 LEU HB2 . 25209 1 100 . 1 1 14 14 LEU HB3 H 1 1.650 0.02 . 1 . . . A 14 LEU HB3 . 25209 1 101 . 1 1 14 14 LEU HG H 1 1.600 0.02 . 1 . . . A 14 LEU HG . 25209 1 102 . 1 1 14 14 LEU HD11 H 1 0.780 0.02 . 1 . . . A 14 LEU HD11 . 25209 1 103 . 1 1 14 14 LEU HD12 H 1 0.780 0.02 . 1 . . . A 14 LEU HD12 . 25209 1 104 . 1 1 14 14 LEU HD13 H 1 0.780 0.02 . 1 . . . A 14 LEU HD13 . 25209 1 105 . 1 1 14 14 LEU HD21 H 1 0.780 0.02 . 1 . . . A 14 LEU HD21 . 25209 1 106 . 1 1 14 14 LEU HD22 H 1 0.780 0.02 . 1 . . . A 14 LEU HD22 . 25209 1 107 . 1 1 14 14 LEU HD23 H 1 0.780 0.02 . 1 . . . A 14 LEU HD23 . 25209 1 108 . 1 1 15 15 LEU H H 1 8.250 0.02 . 1 . . . A 15 LEU H . 25209 1 109 . 1 1 15 15 LEU HA H 1 4.000 0.02 . 1 . . . A 15 LEU HA . 25209 1 110 . 1 1 15 15 LEU HB2 H 1 1.700 0.02 . 1 . . . A 15 LEU HB2 . 25209 1 111 . 1 1 15 15 LEU HB3 H 1 1.700 0.02 . 1 . . . A 15 LEU HB3 . 25209 1 112 . 1 1 15 15 LEU HG H 1 1.400 0.02 . 1 . . . A 15 LEU HG . 25209 1 113 . 1 1 15 15 LEU HD11 H 1 0.750 0.02 . 1 . . . A 15 LEU HD11 . 25209 1 114 . 1 1 15 15 LEU HD12 H 1 0.750 0.02 . 1 . . . A 15 LEU HD12 . 25209 1 115 . 1 1 15 15 LEU HD13 H 1 0.750 0.02 . 1 . . . A 15 LEU HD13 . 25209 1 116 . 1 1 15 15 LEU HD21 H 1 0.750 0.02 . 1 . . . A 15 LEU HD21 . 25209 1 117 . 1 1 15 15 LEU HD22 H 1 0.750 0.02 . 1 . . . A 15 LEU HD22 . 25209 1 118 . 1 1 15 15 LEU HD23 H 1 0.750 0.02 . 1 . . . A 15 LEU HD23 . 25209 1 119 . 1 1 16 16 ASN H H 1 7.890 0.02 . 1 . . . A 16 ASN H . 25209 1 120 . 1 1 16 16 ASN HA H 1 4.380 0.02 . 1 . . . A 16 ASN HA . 25209 1 121 . 1 1 16 16 ASN HB2 H 1 2.800 0.02 . 1 . . . A 16 ASN HB2 . 25209 1 122 . 1 1 16 16 ASN HB3 H 1 2.800 0.02 . 1 . . . A 16 ASN HB3 . 25209 1 123 . 1 1 16 16 ASN HD21 H 1 7.330 0.02 . 2 . . . A 16 ASN HD21 . 25209 1 124 . 1 1 16 16 ASN HD22 H 1 7.420 0.02 . 2 . . . A 16 ASN HD22 . 25209 1 125 . 1 1 17 17 GLU H H 1 8.170 0.02 . 1 . . . A 17 GLU H . 25209 1 126 . 1 1 17 17 GLU HA H 1 4.050 0.02 . 1 . . . A 17 GLU HA . 25209 1 127 . 1 1 17 17 GLU HB2 H 1 2.000 0.02 . 1 . . . A 17 GLU HB2 . 25209 1 128 . 1 1 17 17 GLU HB3 H 1 2.000 0.02 . 1 . . . A 17 GLU HB3 . 25209 1 129 . 1 1 17 17 GLU HG2 H 1 2.400 0.02 . 1 . . . A 17 GLU HG2 . 25209 1 130 . 1 1 17 17 GLU HG3 H 1 2.400 0.02 . 1 . . . A 17 GLU HG3 . 25209 1 131 . 1 1 18 18 HIS H H 1 8.150 0.02 . 1 . . . A 18 HIS H . 25209 1 132 . 1 1 18 18 HIS HA H 1 4.400 0.02 . 1 . . . A 18 HIS HA . 25209 1 133 . 1 1 18 18 HIS HB2 H 1 3.280 0.02 . 2 . . . A 18 HIS HB2 . 25209 1 134 . 1 1 18 18 HIS HB3 H 1 3.150 0.02 . 2 . . . A 18 HIS HB3 . 25209 1 135 . 1 1 18 18 HIS HD2 H 1 7.100 0.02 . 1 . . . A 18 HIS HD2 . 25209 1 136 . 1 1 18 18 HIS HE2 H 1 8.000 0.02 . 1 . . . A 18 HIS HE2 . 25209 1 137 . 1 1 19 19 ALA H H 1 8.850 0.02 . 1 . . . A 19 ALA H . 25209 1 138 . 1 1 19 19 ALA HA H 1 4.080 0.02 . 1 . . . A 19 ALA HA . 25209 1 139 . 1 1 19 19 ALA HB1 H 1 1.300 0.02 . 1 . . . A 19 ALA HB1 . 25209 1 140 . 1 1 19 19 ALA HB2 H 1 1.300 0.02 . 1 . . . A 19 ALA HB2 . 25209 1 141 . 1 1 19 19 ALA HB3 H 1 1.300 0.02 . 1 . . . A 19 ALA HB3 . 25209 1 142 . 1 1 20 20 HIS H H 1 7.850 0.02 . 1 . . . A 20 HIS H . 25209 1 143 . 1 1 20 20 HIS HA H 1 4.490 0.02 . 1 . . . A 20 HIS HA . 25209 1 144 . 1 1 20 20 HIS HB2 H 1 3.070 0.02 . 2 . . . A 20 HIS HB2 . 25209 1 145 . 1 1 20 20 HIS HB3 H 1 3.330 0.02 . 2 . . . A 20 HIS HB3 . 25209 1 146 . 1 1 20 20 HIS HD2 H 1 7.000 0.02 . 1 . . . A 20 HIS HD2 . 25209 1 147 . 1 1 20 20 HIS HE2 H 1 8.200 0.02 . 1 . . . A 20 HIS HE2 . 25209 1 stop_ save_