data_25201 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25201 _Entry.Title ; Shortening and modifying the 1513 MSP-1 peptide's alpha-helical region induces protection against malaria ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-04 _Entry.Accession_date 2014-09-04 _Entry.Last_release_date 2014-11-10 _Entry.Original_release_date 2014-11-10 _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 Fabiola Espejo . . . 25201 2 Adriana Bermudez . . . 25201 3 Elizabeth Torres . . . 25201 4 Mauricio Urquiza . . . 25201 5 Raul Rodriguez . . . 25201 6 Yolanda Lopez . . . 25201 7 'Manuel Elkin' Patarroyo . . . 25201 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' . 25201 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID peptide . 25201 'MSP-1 protein' . 25201 NMR . 25201 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25201 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 127 25201 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 . . 2014-11-10 2014-09-04 original author . 25201 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25204 'Malarial Peptide 6673' 25201 PDB 2MU7 'BMRB Entry Tracking System' 25201 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25201 _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 'Shortening modifying the 1513 MSP-1 peptide's alpha-helical region induces protection against malaria' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Fabiola Espejo . . . 25201 1 2 Adriana Bermudez . . . 25201 1 3 Elizabeth Torres . . . 25201 1 4 Mauricio Urquiza . . . 25201 1 5 Raul Rodriguez . . . 25201 1 6 Yolanda Lopez . . . 25201 1 7 'Manuel Elkin' Patarroyo . . . 25201 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25201 _Assembly.ID 1 _Assembly.Name '1513 MSP-1 peptide' _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 . . . 25201 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25201 _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 GYSLFQKEKMVLNEGTSGTA _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 2162.436 _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 2MU7 . "Shortening And Modifying The 1513 Msp-1 Peptide's Alpha-helical Region Induces Protection Against Malaria" . . . . . 100.00 20 100.00 100.00 5.58e-04 . . . . 25201 1 2 no DBJ BAA22601 . "merozoite surface protein 1, partial [Plasmodium falciparum]" . . . . . 100.00 101 100.00 100.00 4.00e-04 . . . . 25201 1 3 no DBJ BAD08399 . "merozoite surface protein 1 [Plasmodium falciparum]" . . . . . 100.00 1700 100.00 100.00 3.44e-03 . . . . 25201 1 4 no DBJ BAF62268 . "merozoite surface protein-1 [Plasmodium falciparum]" . . . . . 100.00 1627 100.00 100.00 3.32e-03 . . . . 25201 1 5 no DBJ BAF62270 . "merozoite surface protein-1 [Plasmodium falciparum]" . . . . . 100.00 1704 100.00 100.00 3.54e-03 . . . . 25201 1 6 no DBJ BAF62271 . "merozoite surface protein-1 [Plasmodium falciparum]" . . . . . 100.00 1633 100.00 100.00 3.26e-03 . . . . 25201 1 7 no EMBL CAA26254 . "unnamed protein product, partial [Plasmodium falciparum]" . . . . . 100.00 94 100.00 100.00 3.01e-04 . . . . 25201 1 8 no EMBL CAA26676 . "unnamed protein product [Plasmodium falciparum]" . . . . . 100.00 1639 100.00 100.00 3.42e-03 . . . . 25201 1 9 no EMBL CAA29112 . "p190 surface antigen precursor [Plasmodium falciparum]" . . . . . 100.00 1701 100.00 100.00 3.25e-03 . . . . 25201 1 10 no EMBL CAA33163 . "gp195 surface antigen preprotein [Plasmodium falciparum]" . . . . . 100.00 1639 100.00 100.00 3.42e-03 . . . . 25201 1 11 no EMBL CAA37135 . "merozoite surface protein 1, partial [Plasmodium falciparum]" . . . . . 100.00 336 100.00 100.00 2.20e-03 . . . . 25201 1 12 no GB AAA29653 . "major merozoite surface antigen [Plasmodium falciparum]" . . . . . 100.00 1701 100.00 100.00 3.31e-03 . . . . 25201 1 13 no GB AAA29660 . "major merozoite surface antigen, partial [Plasmodium falciparum]" . . . . . 100.00 333 100.00 100.00 2.31e-03 . . . . 25201 1 14 no GB AAA29661 . "major merozoite surface antigen, partial [Plasmodium falciparum]" . . . . . 100.00 334 100.00 100.00 2.08e-03 . . . . 25201 1 15 no GB AAA29662 . "major merozoite surface antigen, partial [Plasmodium falciparum]" . . . . . 100.00 333 100.00 100.00 2.31e-03 . . . . 25201 1 16 no GB AAA29663 . "major merozoite surface antigen, partial [Plasmodium falciparum]" . . . . . 100.00 334 100.00 100.00 2.23e-03 . . . . 25201 1 17 no PIR A26868 . "major merozoite surface antigen precursor - malaria parasite (Plasmodium falciparum) (strain MAD20/papua New Guinea) [Plasmodiu" . . . . . 100.00 1701 100.00 100.00 3.25e-03 . . . . 25201 1 18 no PIR B25120 . "major merozoite surface antigen precursor - malaria parasite (Plasmodium falciparum) (strain MAD20/Papua New Guinea) (fragment)" . . . . . 100.00 115 100.00 100.00 4.78e-04 . . . . 25201 1 19 no PRF 1110241A . "protein P195 [Plasmodium falciparum]" . . . . . 100.00 1640 100.00 100.00 3.39e-03 . . . . 25201 1 20 no PRF 1301269A . "glycoprotein GP185 [Plasmodium falciparum]" . . . . . 100.00 233 100.00 100.00 2.14e-03 . . . . 25201 1 21 no SP P04933 . "RecName: Full=Merozoite surface protein 1; AltName: Full=Merozoite surface antigens; AltName: Full=PMMSA; AltName: Full=p195; F" . . . . . 100.00 1639 100.00 100.00 3.42e-03 . . . . 25201 1 22 no SP P08569 . "RecName: Full=Merozoite surface protein 1; AltName: Full=Merozoite surface antigens; AltName: Full=PMMSA; AltName: Full=p190; F" . . . . . 100.00 1701 100.00 100.00 3.25e-03 . . . . 25201 1 23 no SP P13819 . "RecName: Full=Merozoite surface protein 1; AltName: Full=Merozoite surface antigens; AltName: Full=PMMSA; Flags: Precursor" . . . . . 100.00 1701 100.00 100.00 3.31e-03 . . . . 25201 1 24 no SP P13827 . "RecName: Full=Merozoite surface protein 1; AltName: Full=Glycoprotein 185; Short=GP185; AltName: Full=Merozoite surface antigen" . . . . . 100.00 233 100.00 100.00 2.08e-03 . . . . 25201 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 GLY . 25201 1 2 2 TYR . 25201 1 3 3 SER . 25201 1 4 4 LEU . 25201 1 5 5 PHE . 25201 1 6 6 GLN . 25201 1 7 7 LYS . 25201 1 8 8 GLU . 25201 1 9 9 LYS . 25201 1 10 10 MET . 25201 1 11 11 VAL . 25201 1 12 12 LEU . 25201 1 13 13 ASN . 25201 1 14 14 GLU . 25201 1 15 15 GLY . 25201 1 16 16 THR . 25201 1 17 17 SER . 25201 1 18 18 GLY . 25201 1 19 19 THR . 25201 1 20 20 ALA . 25201 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 25201 1 . TYR 2 2 25201 1 . SER 3 3 25201 1 . LEU 4 4 25201 1 . PHE 5 5 25201 1 . GLN 6 6 25201 1 . LYS 7 7 25201 1 . GLU 8 8 25201 1 . LYS 9 9 25201 1 . MET 10 10 25201 1 . VAL 11 11 25201 1 . LEU 12 12 25201 1 . ASN 13 13 25201 1 . GLU 14 14 25201 1 . GLY 15 15 25201 1 . THR 16 16 25201 1 . SER 17 17 25201 1 . GLY 18 18 25201 1 . THR 19 19 25201 1 . ALA 20 20 25201 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 25201 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25201 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 25201 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25201 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25201 _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 entity 'natural abundance' . . 1 $entity . . 8 . . mM . . . . 25201 1 2 H2O 'natural abundance' . . . . . . 70 . . % . . . . 25201 1 3 trifluoroethanol 'natural abundance' . . . . . . 30 . . % . . . . 25201 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 25201 _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 25201 1 pH 3.7 . pH 25201 1 pressure 1 . atm 25201 1 stop_ save_ ############################ # Computer software used # ############################ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 25201 _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.' . . 25201 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25201 1 refinement 25201 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 25201 _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 25201 _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 . . . 25201 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 25201 _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 . . . . . . . . . . . . . . . . 25201 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25201 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25201 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 25201 _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 . . . . . . . . . 25201 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25201 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25201 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 25201 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 25201 _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' . . . 25201 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.710 0.02 . 2 . . . A 1 GLY HA2 . 25201 1 2 . 1 1 1 1 GLY HA3 H 1 3.850 0.02 . 2 . . . A 1 GLY HA3 . 25201 1 3 . 1 1 1 1 GLY H H 1 7.960 0.02 . 1 . . . A 1 GLY H1 . 25201 1 4 . 1 1 2 2 TYR H H 1 8.010 0.02 . 1 . . . A 2 TYR H . 25201 1 5 . 1 1 2 2 TYR HA H 1 4.410 0.02 . 1 . . . A 2 TYR HA . 25201 1 6 . 1 1 2 2 TYR HB2 H 1 3.040 0.02 . 2 . . . A 2 TYR HB2 . 25201 1 7 . 1 1 2 2 TYR HB3 H 1 2.990 0.02 . 2 . . . A 2 TYR HB3 . 25201 1 8 . 1 1 2 2 TYR HD1 H 1 7.050 0.02 . 1 . . . A 2 TYR HD1 . 25201 1 9 . 1 1 2 2 TYR HD2 H 1 7.050 0.02 . 1 . . . A 2 TYR HD2 . 25201 1 10 . 1 1 2 2 TYR HE1 H 1 6.750 0.02 . 1 . . . A 2 TYR HE1 . 25201 1 11 . 1 1 2 2 TYR HE2 H 1 6.750 0.02 . 1 . . . A 2 TYR HE2 . 25201 1 12 . 1 1 3 3 SER H H 1 8.300 0.02 . 1 . . . A 3 SER H . 25201 1 13 . 1 1 3 3 SER HA H 1 4.260 0.02 . 1 . . . A 3 SER HA . 25201 1 14 . 1 1 3 3 SER HB2 H 1 4.000 0.02 . 2 . . . A 3 SER HB2 . 25201 1 15 . 1 1 3 3 SER HB3 H 1 3.920 0.02 . 2 . . . A 3 SER HB3 . 25201 1 16 . 1 1 4 4 LEU H H 1 7.730 0.02 . 1 . . . A 4 LEU H . 25201 1 17 . 1 1 4 4 LEU HA H 1 4.090 0.02 . 1 . . . A 4 LEU HA . 25201 1 18 . 1 1 4 4 LEU HB2 H 1 1.450 0.02 . 2 . . . A 4 LEU HB2 . 25201 1 19 . 1 1 4 4 LEU HB3 H 1 1.520 0.02 . 2 . . . A 4 LEU HB3 . 25201 1 20 . 1 1 4 4 LEU HD11 H 1 0.770 0.02 . 2 . . . A 4 LEU HD11 . 25201 1 21 . 1 1 4 4 LEU HD12 H 1 0.770 0.02 . 2 . . . A 4 LEU HD12 . 25201 1 22 . 1 1 4 4 LEU HD13 H 1 0.770 0.02 . 2 . . . A 4 LEU HD13 . 25201 1 23 . 1 1 4 4 LEU HD21 H 1 0.840 0.02 . 2 . . . A 4 LEU HD21 . 25201 1 24 . 1 1 4 4 LEU HD22 H 1 0.840 0.02 . 2 . . . A 4 LEU HD22 . 25201 1 25 . 1 1 4 4 LEU HD23 H 1 0.840 0.02 . 2 . . . A 4 LEU HD23 . 25201 1 26 . 1 1 5 5 PHE H H 1 7.670 0.02 . 1 . . . A 5 PHE H . 25201 1 27 . 1 1 5 5 PHE HA H 1 4.300 0.02 . 1 . . . A 5 PHE HA . 25201 1 28 . 1 1 5 5 PHE HB2 H 1 3.100 0.02 . 2 . . . A 5 PHE HB2 . 25201 1 29 . 1 1 5 5 PHE HB3 H 1 3.050 0.02 . 2 . . . A 5 PHE HB3 . 25201 1 30 . 1 1 5 5 PHE HD1 H 1 7.130 0.02 . 3 . . . A 5 PHE HD1 . 25201 1 31 . 1 1 5 5 PHE HD2 H 1 7.150 0.02 . 3 . . . A 5 PHE HD2 . 25201 1 32 . 1 1 5 5 PHE HE1 H 1 7.150 0.02 . 3 . . . A 5 PHE HE1 . 25201 1 33 . 1 1 5 5 PHE HE2 H 1 7.130 0.02 . 3 . . . A 5 PHE HE2 . 25201 1 34 . 1 1 6 6 GLN H H 1 7.930 0.02 . 1 . . . A 6 GLN H . 25201 1 35 . 1 1 6 6 GLN HA H 1 3.850 0.02 . 1 . . . A 6 GLN HA . 25201 1 36 . 1 1 6 6 GLN HB2 H 1 2.100 0.02 . 2 . . . A 6 GLN HB2 . 25201 1 37 . 1 1 6 6 GLN HB3 H 1 2.010 0.02 . 2 . . . A 6 GLN HB3 . 25201 1 38 . 1 1 6 6 GLN HG2 H 1 2.250 0.02 . 1 . . . A 6 GLN HG2 . 25201 1 39 . 1 1 6 6 GLN HG3 H 1 2.250 0.02 . 1 . . . A 6 GLN HG3 . 25201 1 40 . 1 1 6 6 GLN HE21 H 1 6.720 0.02 . 2 . . . A 6 GLN HE21 . 25201 1 41 . 1 1 6 6 GLN HE22 H 1 7.520 0.02 . 2 . . . A 6 GLN HE22 . 25201 1 42 . 1 1 7 7 LYS H H 1 7.830 0.02 . 1 . . . A 7 LYS H . 25201 1 43 . 1 1 7 7 LYS HA H 1 3.980 0.02 . 1 . . . A 7 LYS HA . 25201 1 44 . 1 1 7 7 LYS HB2 H 1 1.590 0.02 . 2 . . . A 7 LYS HB2 . 25201 1 45 . 1 1 7 7 LYS HB3 H 1 1.870 0.02 . 2 . . . A 7 LYS HB3 . 25201 1 46 . 1 1 7 7 LYS HG2 H 1 1.340 0.02 . 1 . . . A 7 LYS HG2 . 25201 1 47 . 1 1 7 7 LYS HG3 H 1 1.340 0.02 . 1 . . . A 7 LYS HG3 . 25201 1 48 . 1 1 7 7 LYS HE2 H 1 2.840 0.02 . 1 . . . A 7 LYS HE2 . 25201 1 49 . 1 1 7 7 LYS HE3 H 1 2.840 0.02 . 1 . . . A 7 LYS HE3 . 25201 1 50 . 1 1 8 8 GLU H H 1 8.250 0.02 . 1 . . . A 8 GLU H . 25201 1 51 . 1 1 8 8 GLU HA H 1 3.920 0.02 . 1 . . . A 8 GLU HA . 25201 1 52 . 1 1 8 8 GLU HB2 H 1 2.100 0.02 . 2 . . . A 8 GLU HB2 . 25201 1 53 . 1 1 8 8 GLU HB3 H 1 2.290 0.02 . 2 . . . A 8 GLU HB3 . 25201 1 54 . 1 1 8 8 GLU HG2 H 1 2.500 0.02 . 1 . . . A 8 GLU HG2 . 25201 1 55 . 1 1 8 8 GLU HG3 H 1 2.500 0.02 . 1 . . . A 8 GLU HG3 . 25201 1 56 . 1 1 9 9 LYS H H 1 7.890 0.02 . 1 . . . A 9 LYS H . 25201 1 57 . 1 1 9 9 LYS HA H 1 3.850 0.02 . 1 . . . A 9 LYS HA . 25201 1 58 . 1 1 9 9 LYS HB2 H 1 2.200 0.02 . 2 . . . A 9 LYS HB2 . 25201 1 59 . 1 1 9 9 LYS HB3 H 1 2.290 0.02 . 2 . . . A 9 LYS HB3 . 25201 1 60 . 1 1 9 9 LYS HG2 H 1 1.320 0.02 . 2 . . . A 9 LYS HG2 . 25201 1 61 . 1 1 9 9 LYS HG3 H 1 1.350 0.02 . 2 . . . A 9 LYS HG3 . 25201 1 62 . 1 1 9 9 LYS HE2 H 1 2.900 0.02 . 1 . . . A 9 LYS HE2 . 25201 1 63 . 1 1 9 9 LYS HE3 H 1 2.900 0.02 . 1 . . . A 9 LYS HE3 . 25201 1 64 . 1 1 10 10 MET H H 1 7.740 0.02 . 1 . . . A 10 MET H . 25201 1 65 . 1 1 10 10 MET HA H 1 4.140 0.02 . 1 . . . A 10 MET HA . 25201 1 66 . 1 1 10 10 MET HB2 H 1 2.140 0.02 . 1 . . . A 10 MET HB2 . 25201 1 67 . 1 1 10 10 MET HB3 H 1 2.140 0.02 . 1 . . . A 10 MET HB3 . 25201 1 68 . 1 1 10 10 MET HG2 H 1 2.640 0.02 . 2 . . . A 10 MET HG2 . 25201 1 69 . 1 1 10 10 MET HG3 H 1 2.450 0.02 . 2 . . . A 10 MET HG3 . 25201 1 70 . 1 1 11 11 VAL H H 1 7.950 0.02 . 1 . . . A 11 VAL H . 25201 1 71 . 1 1 11 11 VAL HA H 1 3.740 0.02 . 1 . . . A 11 VAL HA . 25201 1 72 . 1 1 11 11 VAL HB H 1 2.130 0.02 . 1 . . . A 11 VAL HB . 25201 1 73 . 1 1 11 11 VAL HG11 H 1 0.970 0.02 . 2 . . . A 11 VAL HG11 . 25201 1 74 . 1 1 11 11 VAL HG12 H 1 0.970 0.02 . 2 . . . A 11 VAL HG12 . 25201 1 75 . 1 1 11 11 VAL HG13 H 1 0.970 0.02 . 2 . . . A 11 VAL HG13 . 25201 1 76 . 1 1 11 11 VAL HG21 H 1 0.870 0.02 . 2 . . . A 11 VAL HG21 . 25201 1 77 . 1 1 11 11 VAL HG22 H 1 0.870 0.02 . 2 . . . A 11 VAL HG22 . 25201 1 78 . 1 1 11 11 VAL HG23 H 1 0.870 0.02 . 2 . . . A 11 VAL HG23 . 25201 1 79 . 1 1 12 12 LEU H H 1 8.070 0.02 . 1 . . . A 12 LEU H . 25201 1 80 . 1 1 12 12 LEU HA H 1 4.140 0.02 . 1 . . . A 12 LEU HA . 25201 1 81 . 1 1 12 12 LEU HB2 H 1 1.490 0.02 . 2 . . . A 12 LEU HB2 . 25201 1 82 . 1 1 12 12 LEU HB3 H 1 1.700 0.02 . 2 . . . A 12 LEU HB3 . 25201 1 83 . 1 1 12 12 LEU HD11 H 1 0.790 0.02 . 1 . . . A 12 LEU HD11 . 25201 1 84 . 1 1 12 12 LEU HD12 H 1 0.790 0.02 . 1 . . . A 12 LEU HD12 . 25201 1 85 . 1 1 12 12 LEU HD13 H 1 0.790 0.02 . 1 . . . A 12 LEU HD13 . 25201 1 86 . 1 1 12 12 LEU HD21 H 1 0.790 0.02 . 1 . . . A 12 LEU HD21 . 25201 1 87 . 1 1 12 12 LEU HD22 H 1 0.790 0.02 . 1 . . . A 12 LEU HD22 . 25201 1 88 . 1 1 12 12 LEU HD23 H 1 0.790 0.02 . 1 . . . A 12 LEU HD23 . 25201 1 89 . 1 1 13 13 ASN H H 1 7.970 0.02 . 1 . . . A 13 ASN H . 25201 1 90 . 1 1 13 13 ASN HA H 1 4.570 0.02 . 1 . . . A 13 ASN HA . 25201 1 91 . 1 1 13 13 ASN HB2 H 1 2.740 0.02 . 2 . . . A 13 ASN HB2 . 25201 1 92 . 1 1 13 13 ASN HB3 H 1 2.780 0.02 . 2 . . . A 13 ASN HB3 . 25201 1 93 . 1 1 13 13 ASN HD21 H 1 7.560 0.02 . 2 . . . A 13 ASN HD21 . 25201 1 94 . 1 1 13 13 ASN HD22 H 1 6.780 0.02 . 2 . . . A 13 ASN HD22 . 25201 1 95 . 1 1 14 14 GLU H H 1 8.070 0.02 . 1 . . . A 14 GLU H . 25201 1 96 . 1 1 14 14 GLU HA H 1 4.240 0.02 . 1 . . . A 14 GLU HA . 25201 1 97 . 1 1 14 14 GLU HB2 H 1 2.070 0.02 . 2 . . . A 14 GLU HB2 . 25201 1 98 . 1 1 14 14 GLU HB3 H 1 2.110 0.02 . 2 . . . A 14 GLU HB3 . 25201 1 99 . 1 1 14 14 GLU HG2 H 1 2.520 0.02 . 2 . . . A 14 GLU HG2 . 25201 1 100 . 1 1 14 14 GLU HG3 H 1 2.440 0.02 . 2 . . . A 14 GLU HG3 . 25201 1 101 . 1 1 15 15 GLY H H 1 8.250 0.02 . 1 . . . A 15 GLY H . 25201 1 102 . 1 1 15 15 GLY HA2 H 1 3.960 0.02 . 1 . . . A 15 GLY HA2 . 25201 1 103 . 1 1 15 15 GLY HA3 H 1 3.960 0.02 . 1 . . . A 15 GLY HA3 . 25201 1 104 . 1 1 16 16 THR H H 1 7.870 0.02 . 1 . . . A 16 THR H . 25201 1 105 . 1 1 16 16 THR HA H 1 4.380 0.02 . 1 . . . A 16 THR HA . 25201 1 106 . 1 1 16 16 THR HB H 1 4.210 0.02 . 1 . . . A 16 THR HB . 25201 1 107 . 1 1 16 16 THR HG21 H 1 1.150 0.02 . 1 . . . A 16 THR HG21 . 25201 1 108 . 1 1 16 16 THR HG22 H 1 1.150 0.02 . 1 . . . A 16 THR HG22 . 25201 1 109 . 1 1 16 16 THR HG23 H 1 1.150 0.02 . 1 . . . A 16 THR HG23 . 25201 1 110 . 1 1 17 17 SER H H 1 8.160 0.02 . 1 . . . A 17 SER H . 25201 1 111 . 1 1 17 17 SER HA H 1 4.430 0.02 . 1 . . . A 17 SER HA . 25201 1 112 . 1 1 17 17 SER HB2 H 1 3.900 0.02 . 2 . . . A 17 SER HB2 . 25201 1 113 . 1 1 17 17 SER HB3 H 1 3.920 0.02 . 2 . . . A 17 SER HB3 . 25201 1 114 . 1 1 18 18 GLY H H 1 8.290 0.02 . 1 . . . A 18 GLY H . 25201 1 115 . 1 1 18 18 GLY HA2 H 1 3.960 0.02 . 1 . . . A 18 GLY HA2 . 25201 1 116 . 1 1 18 18 GLY HA3 H 1 3.960 0.02 . 1 . . . A 18 GLY HA3 . 25201 1 117 . 1 1 19 19 THR H H 1 7.900 0.02 . 1 . . . A 19 THR H . 25201 1 118 . 1 1 19 19 THR HA H 1 4.300 0.02 . 1 . . . A 19 THR HA . 25201 1 119 . 1 1 19 19 THR HB H 1 4.220 0.02 . 1 . . . A 19 THR HB . 25201 1 120 . 1 1 19 19 THR HG21 H 1 1.150 0.02 . 1 . . . A 19 THR HG21 . 25201 1 121 . 1 1 19 19 THR HG22 H 1 1.150 0.02 . 1 . . . A 19 THR HG22 . 25201 1 122 . 1 1 19 19 THR HG23 H 1 1.150 0.02 . 1 . . . A 19 THR HG23 . 25201 1 123 . 1 1 20 20 ALA H H 1 8.090 0.02 . 1 . . . A 20 ALA H . 25201 1 124 . 1 1 20 20 ALA HA H 1 4.270 0.02 . 1 . . . A 20 ALA HA . 25201 1 125 . 1 1 20 20 ALA HB1 H 1 1.360 0.02 . 1 . . . A 20 ALA HB1 . 25201 1 126 . 1 1 20 20 ALA HB2 H 1 1.360 0.02 . 1 . . . A 20 ALA HB2 . 25201 1 127 . 1 1 20 20 ALA HB3 H 1 1.360 0.02 . 1 . . . A 20 ALA HB3 . 25201 1 stop_ save_