data_25206 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25206 _Entry.Title ; Structural modifications to a high-activity binding peptide located whitin the PfEMP1 NTS domain induce protection against P. falciparum malaria in Aotus monkeys ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-08 _Entry.Accession_date 2014-09-08 _Entry.Last_release_date 2015-09-21 _Entry.Original_release_date 2015-09-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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 . . . 25206 2 'Mary Helena' Torres . . . 25206 3 'Martha Patricia' Alba . . . 25206 4 'Manuel Elkin' Patarroyo . . . 25206 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' . 25206 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Peptide of Plasmodium falciparum Erythrocyte Membrane Protein 1 (PfEMP-1)' . 25206 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25206 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 109 25206 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 . . 2015-09-21 . original BMRB . 25206 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MUD 'BMRB Entry Tracking System' 25206 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25206 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structural modifications to a high-activity binding peptide located whitin the PfEMP1 NTS domain induce protection against P. falciparum malaria in Aotus monkeys ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 388 _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 25 _Citation.Page_last 36 _Citation.Year 2007 _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 . . . 25206 1 2 'Mary Helena' Torres . . . 25206 1 3 'Martha Patricia' Alba . . . 25206 1 4 'Manuel Elkin' Patarroyo . . . 25206 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25206 _Assembly.ID 1 _Assembly.Name 'high-activity binding peptide 6505' _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 entity 1 $entity A . yes native no no . . . 25206 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25206 _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 ; ESAKHMFDRIGKDVYDKVKE ; _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 2401.756 _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 2MUD . "Structural Modifications To A High-activity Binding Peptide Located Whitin The Pfemp1 Nts Domain Induce Protection Against P. F" . . . . . 100.00 22 100.00 100.00 5.86e-04 . . . . 25206 1 2 no GB AAA75396 . "variant-specific surface protein [Plasmodium falciparum]" . . . . . 100.00 3078 100.00 100.00 3.19e-02 . . . . 25206 1 3 no GB ABM88759 . "erythrocyte membrane protein 1 [Plasmodium falciparum]" . . . . . 100.00 3053 100.00 100.00 3.93e-02 . . . . 25206 1 4 no GB ETW19400 . "hypothetical protein PFFVO_01698, partial [Plasmodium falciparum Vietnam Oak-Knoll (FVO)]" . . . . . 100.00 2621 100.00 100.00 3.68e-02 . . . . 25206 1 5 no GB ETW37509 . "hypothetical protein PFTANZ_01791 [Plasmodium falciparum Tanzania (2000708)]" . . . . . 100.00 2518 100.00 100.00 3.88e-02 . . . . 25206 1 6 no GB KOB84712 . "hypothetical protein PFDG_00026 [Plasmodium falciparum Dd2]" . . . . . 100.00 3064 100.00 100.00 3.93e-02 . . . . 25206 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 GLU . 25206 1 2 2 SER . 25206 1 3 3 ALA . 25206 1 4 4 LYS . 25206 1 5 5 HIS . 25206 1 6 6 MET . 25206 1 7 7 PHE . 25206 1 8 8 ASP . 25206 1 9 9 ARG . 25206 1 10 10 ILE . 25206 1 11 11 GLY . 25206 1 12 12 LYS . 25206 1 13 13 ASP . 25206 1 14 14 VAL . 25206 1 15 15 TYR . 25206 1 16 16 ASP . 25206 1 17 17 LYS . 25206 1 18 18 VAL . 25206 1 19 19 LYS . 25206 1 20 20 GLU . 25206 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 . GLU 1 1 25206 1 . SER 2 2 25206 1 . ALA 3 3 25206 1 . LYS 4 4 25206 1 . HIS 5 5 25206 1 . MET 6 6 25206 1 . PHE 7 7 25206 1 . ASP 8 8 25206 1 . ARG 9 9 25206 1 . ILE 10 10 25206 1 . GLY 11 11 25206 1 . LYS 12 12 25206 1 . ASP 13 13 25206 1 . VAL 14 14 25206 1 . TYR 15 15 25206 1 . ASP 16 16 25206 1 . LYS 17 17 25206 1 . VAL 18 18 25206 1 . LYS 19 19 25206 1 . GLU 20 20 25206 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 25206 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25206 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 25206 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . 25206 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25206 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'trifluoroethanol/water 30%/70%' _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 entity 'natural abundance' . . 1 $entity . . . 8 10 mM . . . . 25206 1 2 H2O 'natural abundance' . . . . . . 70 . . % . . . . 25206 1 3 trifluoroethanol 'natural abundance' . . . . . . 30 . . % . . . . 25206 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 25206 _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 3.7 . pH 25206 1 pressure 1 . atm 25206 1 temperature 295 . K 25206 1 stop_ save_ ############################ # Computer software used # ############################ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 25206 _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.' . . 25206 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25206 1 refinement 25206 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 25206 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25206 _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 . 500 . . . 25206 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 25206 _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 . . . . . . . . . . . . . . . . 25206 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25206 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25206 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 25206 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25206 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25206 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25206 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 25206 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 25206 _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' . . . 25206 1 3 '2D 1H-1H NOESY' . . . 25206 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 GLU HA H 1 4.140 0.02 . . . . . A 1 GLU HA . 25206 1 2 . 1 1 1 1 GLU HB2 H 1 1.990 0.02 . . . . . A 1 GLU HB2 . 25206 1 3 . 1 1 1 1 GLU HB3 H 1 1.990 0.02 . . . . . A 1 GLU HB3 . 25206 1 4 . 1 1 1 1 GLU HG2 H 1 2.370 0.02 . . . . . A 1 GLU HG2 . 25206 1 5 . 1 1 1 1 GLU HG3 H 1 2.370 0.02 . . . . . A 1 GLU HG3 . 25206 1 6 . 1 1 1 1 GLU H H 1 8.340 0.02 . . . . . A 1 GLU H1 . 25206 1 7 . 1 1 2 2 SER H H 1 8.360 0.02 . . . . . A 2 SER H . 25206 1 8 . 1 1 2 2 SER HA H 1 4.290 0.02 . . . . . A 2 SER HA . 25206 1 9 . 1 1 2 2 SER HB2 H 1 3.860 0.02 . . . . . A 2 SER HB2 . 25206 1 10 . 1 1 2 2 SER HB3 H 1 3.980 0.02 . . . . . A 2 SER HB3 . 25206 1 11 . 1 1 3 3 ALA H H 1 8.170 0.02 . . . . . A 3 ALA H . 25206 1 12 . 1 1 3 3 ALA HA H 1 4.070 0.02 . . . . . A 3 ALA HA . 25206 1 13 . 1 1 3 3 ALA HB1 H 1 1.350 0.02 . . . . . A 3 ALA HB1 . 25206 1 14 . 1 1 3 3 ALA HB2 H 1 1.350 0.02 . . . . . A 3 ALA HB2 . 25206 1 15 . 1 1 3 3 ALA HB3 H 1 1.350 0.02 . . . . . A 3 ALA HB3 . 25206 1 16 . 1 1 4 4 LYS H H 1 7.880 0.02 . . . . . A 4 LYS H . 25206 1 17 . 1 1 4 4 LYS HA H 1 3.990 0.02 . . . . . A 4 LYS HA . 25206 1 18 . 1 1 4 4 LYS HB2 H 1 1.720 0.02 . . . . . A 4 LYS HB2 . 25206 1 19 . 1 1 4 4 LYS HB3 H 1 1.720 0.02 . . . . . A 4 LYS HB3 . 25206 1 20 . 1 1 5 5 HIS H H 1 7.970 0.02 . . . . . A 5 HIS H . 25206 1 21 . 1 1 5 5 HIS HA H 1 4.500 0.02 . . . . . A 5 HIS HA . 25206 1 22 . 1 1 5 5 HIS HB2 H 1 3.290 0.02 . . . . . A 5 HIS HB2 . 25206 1 23 . 1 1 5 5 HIS HB3 H 1 3.200 0.02 . . . . . A 5 HIS HB3 . 25206 1 24 . 1 1 5 5 HIS HD2 H 1 7.270 0.02 . . . . . A 5 HIS HD2 . 25206 1 25 . 1 1 5 5 HIS HE1 H 1 7.980 0.02 . . . . . A 5 HIS HE1 . 25206 1 26 . 1 1 6 6 MET H H 1 8.020 0.02 . . . . . A 6 MET H . 25206 1 27 . 1 1 6 6 MET HA H 1 4.140 0.02 . . . . . A 6 MET HA . 25206 1 28 . 1 1 6 6 MET HB2 H 1 1.950 0.02 . . . . . A 6 MET HB2 . 25206 1 29 . 1 1 6 6 MET HB3 H 1 1.950 0.02 . . . . . A 6 MET HB3 . 25206 1 30 . 1 1 7 7 PHE H H 1 8.290 0.02 . . . . . A 7 PHE H . 25206 1 31 . 1 1 7 7 PHE HA H 1 4.350 0.02 . . . . . A 7 PHE HA . 25206 1 32 . 1 1 7 7 PHE HB2 H 1 3.020 0.02 . . . . . A 7 PHE HB2 . 25206 1 33 . 1 1 7 7 PHE HB3 H 1 3.200 0.02 . . . . . A 7 PHE HB3 . 25206 1 34 . 1 1 7 7 PHE HD1 H 1 6.960 0.02 . . . . . A 7 PHE HD1 . 25206 1 35 . 1 1 7 7 PHE HD2 H 1 6.960 0.02 . . . . . A 7 PHE HD2 . 25206 1 36 . 1 1 7 7 PHE HE1 H 1 7.170 0.02 . . . . . A 7 PHE HE1 . 25206 1 37 . 1 1 7 7 PHE HE2 H 1 7.170 0.02 . . . . . A 7 PHE HE2 . 25206 1 38 . 1 1 8 8 ASP H H 1 8.180 0.02 . . . . . A 8 ASP H . 25206 1 39 . 1 1 8 8 ASP HA H 1 4.400 0.02 . . . . . A 8 ASP HA . 25206 1 40 . 1 1 8 8 ASP HB2 H 1 2.810 0.02 . . . . . A 8 ASP HB2 . 25206 1 41 . 1 1 8 8 ASP HB3 H 1 2.670 0.02 . . . . . A 8 ASP HB3 . 25206 1 42 . 1 1 9 9 ARG H H 1 7.860 0.02 . . . . . A 9 ARG H . 25206 1 43 . 1 1 9 9 ARG HA H 1 4.070 0.02 . . . . . A 9 ARG HA . 25206 1 44 . 1 1 9 9 ARG HB2 H 1 1.810 0.02 . . . . . A 9 ARG HB2 . 25206 1 45 . 1 1 9 9 ARG HB3 H 1 1.810 0.02 . . . . . A 9 ARG HB3 . 25206 1 46 . 1 1 10 10 ILE H H 1 8.050 0.02 . . . . . A 10 ILE H . 25206 1 47 . 1 1 10 10 ILE HA H 1 3.900 0.02 . . . . . A 10 ILE HA . 25206 1 48 . 1 1 10 10 ILE HB H 1 1.850 0.02 . . . . . A 10 ILE HB . 25206 1 49 . 1 1 10 10 ILE HG21 H 1 0.840 0.02 . . . . . A 10 ILE HG21 . 25206 1 50 . 1 1 10 10 ILE HG22 H 1 0.840 0.02 . . . . . A 10 ILE HG22 . 25206 1 51 . 1 1 10 10 ILE HG23 H 1 0.840 0.02 . . . . . A 10 ILE HG23 . 25206 1 52 . 1 1 10 10 ILE HD11 H 1 0.760 0.02 . . . . . A 10 ILE HD11 . 25206 1 53 . 1 1 10 10 ILE HD12 H 1 0.760 0.02 . . . . . A 10 ILE HD12 . 25206 1 54 . 1 1 10 10 ILE HD13 H 1 0.760 0.02 . . . . . A 10 ILE HD13 . 25206 1 55 . 1 1 11 11 GLY H H 1 8.190 0.02 . . . . . A 11 GLY H . 25206 1 56 . 1 1 11 11 GLY HA2 H 1 3.710 0.02 . . . . . A 11 GLY HA2 . 25206 1 57 . 1 1 11 11 GLY HA3 H 1 3.830 0.02 . . . . . A 11 GLY HA3 . 25206 1 58 . 1 1 12 12 LYS H H 1 7.850 0.02 . . . . . A 12 LYS H . 25206 1 59 . 1 1 12 12 LYS HA H 1 4.060 0.02 . . . . . A 12 LYS HA . 25206 1 60 . 1 1 12 12 LYS HB2 H 1 1.850 0.02 . . . . . A 12 LYS HB2 . 25206 1 61 . 1 1 12 12 LYS HB3 H 1 1.850 0.02 . . . . . A 12 LYS HB3 . 25206 1 62 . 1 1 13 13 ASP H H 1 8.070 0.02 . . . . . A 13 ASP H . 25206 1 63 . 1 1 13 13 ASP HA H 1 4.470 0.02 . . . . . A 13 ASP HA . 25206 1 64 . 1 1 13 13 ASP HB2 H 1 2.860 0.02 . . . . . A 13 ASP HB2 . 25206 1 65 . 1 1 13 13 ASP HB3 H 1 2.730 0.02 . . . . . A 13 ASP HB3 . 25206 1 66 . 1 1 14 14 VAL H H 1 8.100 0.02 . . . . . A 14 VAL H . 25206 1 67 . 1 1 14 14 VAL HA H 1 3.630 0.02 . . . . . A 14 VAL HA . 25206 1 68 . 1 1 14 14 VAL HB H 1 2.060 0.02 . . . . . A 14 VAL HB . 25206 1 69 . 1 1 14 14 VAL HG11 H 1 0.780 0.02 . . . . . A 14 VAL HG11 . 25206 1 70 . 1 1 14 14 VAL HG12 H 1 0.780 0.02 . . . . . A 14 VAL HG12 . 25206 1 71 . 1 1 14 14 VAL HG13 H 1 0.780 0.02 . . . . . A 14 VAL HG13 . 25206 1 72 . 1 1 14 14 VAL HG21 H 1 0.900 0.02 . . . . . A 14 VAL HG21 . 25206 1 73 . 1 1 14 14 VAL HG22 H 1 0.900 0.02 . . . . . A 14 VAL HG22 . 25206 1 74 . 1 1 14 14 VAL HG23 H 1 0.900 0.02 . . . . . A 14 VAL HG23 . 25206 1 75 . 1 1 15 15 TYR H H 1 8.070 0.02 . . . . . A 15 TYR H . 25206 1 76 . 1 1 15 15 TYR HA H 1 4.070 0.02 . . . . . A 15 TYR HA . 25206 1 77 . 1 1 15 15 TYR HB2 H 1 3.020 0.02 . . . . . A 15 TYR HB2 . 25206 1 78 . 1 1 15 15 TYR HB3 H 1 3.080 0.02 . . . . . A 15 TYR HB3 . 25206 1 79 . 1 1 15 15 TYR HD1 H 1 7.060 0.02 . . . . . A 15 TYR HD1 . 25206 1 80 . 1 1 15 15 TYR HD2 H 1 7.060 0.02 . . . . . A 15 TYR HD2 . 25206 1 81 . 1 1 15 15 TYR HE1 H 1 6.730 0.02 . . . . . A 15 TYR HE1 . 25206 1 82 . 1 1 15 15 TYR HE2 H 1 6.730 0.02 . . . . . A 15 TYR HE2 . 25206 1 83 . 1 1 16 16 ASP H H 1 8.320 0.02 . . . . . A 16 ASP H . 25206 1 84 . 1 1 16 16 ASP HA H 1 4.300 0.02 . . . . . A 16 ASP HA . 25206 1 85 . 1 1 16 16 ASP HB2 H 1 2.850 0.02 . . . . . A 16 ASP HB2 . 25206 1 86 . 1 1 16 16 ASP HB3 H 1 2.690 0.02 . . . . . A 16 ASP HB3 . 25206 1 87 . 1 1 17 17 LYS H H 1 7.780 0.02 . . . . . A 17 LYS H . 25206 1 88 . 1 1 17 17 LYS HA H 1 4.070 0.02 . . . . . A 17 LYS HA . 25206 1 89 . 1 1 17 17 LYS HB2 H 1 1.880 0.02 . . . . . A 17 LYS HB2 . 25206 1 90 . 1 1 17 17 LYS HB3 H 1 1.880 0.02 . . . . . A 17 LYS HB3 . 25206 1 91 . 1 1 18 18 VAL H H 1 8.160 0.02 . . . . . A 18 VAL H . 25206 1 92 . 1 1 18 18 VAL HA H 1 3.730 0.02 . . . . . A 18 VAL HA . 25206 1 93 . 1 1 18 18 VAL HB H 1 2.060 0.02 . . . . . A 18 VAL HB . 25206 1 94 . 1 1 18 18 VAL HG11 H 1 0.920 0.02 . . . . . A 18 VAL HG11 . 25206 1 95 . 1 1 18 18 VAL HG12 H 1 0.920 0.02 . . . . . A 18 VAL HG12 . 25206 1 96 . 1 1 18 18 VAL HG13 H 1 0.920 0.02 . . . . . A 18 VAL HG13 . 25206 1 97 . 1 1 18 18 VAL HG21 H 1 0.820 0.02 . . . . . A 18 VAL HG21 . 25206 1 98 . 1 1 18 18 VAL HG22 H 1 0.820 0.02 . . . . . A 18 VAL HG22 . 25206 1 99 . 1 1 18 18 VAL HG23 H 1 0.820 0.02 . . . . . A 18 VAL HG23 . 25206 1 100 . 1 1 19 19 LYS H H 1 8.040 0.02 . . . . . A 19 LYS H . 25206 1 101 . 1 1 19 19 LYS HA H 1 3.990 0.02 . . . . . A 19 LYS HA . 25206 1 102 . 1 1 19 19 LYS HB2 H 1 1.620 0.02 . . . . . A 19 LYS HB2 . 25206 1 103 . 1 1 19 19 LYS HB3 H 1 1.620 0.02 . . . . . A 19 LYS HB3 . 25206 1 104 . 1 1 20 20 GLU H H 1 7.740 0.02 . . . . . A 20 GLU H . 25206 1 105 . 1 1 20 20 GLU HA H 1 4.140 0.02 . . . . . A 20 GLU HA . 25206 1 106 . 1 1 20 20 GLU HB2 H 1 2.020 0.02 . . . . . A 20 GLU HB2 . 25206 1 107 . 1 1 20 20 GLU HB3 H 1 2.100 0.02 . . . . . A 20 GLU HB3 . 25206 1 108 . 1 1 20 20 GLU HG2 H 1 2.470 0.02 . . . . . A 20 GLU HG2 . 25206 1 109 . 1 1 20 20 GLU HG3 H 1 2.470 0.02 . . . . . A 20 GLU HG3 . 25206 1 stop_ save_