data_5463 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5463 _Entry.Title ; Human catestatin 21-mer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-07-16 _Entry.Accession_date 2002-07-16 _Entry.Last_release_date 2004-09-14 _Entry.Original_release_date 2004-09-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 D. O'Connor . T. . 5463 2 N. Preece . E. . 5463 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5463 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 122 5463 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 . . 2004-09-14 2002-07-16 original author . 5463 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5463 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 15150739 _Citation.DOI . _Citation.PubMed_ID 14759560 _Citation.Full_citation . _Citation.Title ; Conformational preferences and activities of peptides from the catecholamine release-inhibitory (catestatin) region of chromogranin A. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Regul. Pept.' _Citation.Journal_name_full . _Citation.Journal_volume 118 _Citation.Journal_issue 1-2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 75 _Citation.Page_last 87 _Citation.Year 2004 _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 M. Nguyen . . . 5463 1 2 N. Preece . E. . 5463 1 3 M. Mahata . . . 5463 1 4 S. Mahata . K. . 5463 1 5 I. Tsigelny . . . 5463 1 6 D. O'Connor . T. . 5463 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Glycoprotein 5463 1 Amidation 5463 1 Phosphorylation 5463 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_catestatin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_catestatin _Assembly.Entry_ID 5463 _Assembly.ID 1 _Assembly.Name catestatin _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5463 1 stop_ 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 catestatin 1 $cat_A . . . native . . . . . 5463 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1LV4 . . . . . . 5463 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID catestatin system 5463 1 catestatin abbreviation 5463 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'signaling protein' 5463 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cat_A _Entity.Sf_category entity _Entity.Sf_framecode cat_A _Entity.Entry_ID 5463 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'catestatin chain A' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SSMKLSFRARAYGFRGPGPQ L ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1LV4 . "Human Catestatin 21-Mer" . . . . . 100.00 21 100.00 100.00 9.40e-05 . . . . 5463 1 2 no DBJ BAD97101 . "chromogranin A variant [Homo sapiens]" . . . . . 100.00 457 100.00 100.00 3.38e-04 . . . . 5463 1 3 no DBJ BAE01874 . "unnamed protein product [Macaca fascicularis]" . . . . . 95.24 458 100.00 100.00 2.90e-04 . . . . 5463 1 4 no DBJ BAG36496 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 457 100.00 100.00 2.93e-04 . . . . 5463 1 5 no EMBL CAD62591 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 367 100.00 100.00 1.39e-04 . . . . 5463 1 6 no GB AAA52017 . "chromogranin A precursor [Homo sapiens]" . . . . . 100.00 457 100.00 100.00 3.45e-04 . . . . 5463 1 7 no GB AAB53685 . "chromogranin A [Homo sapiens]" . . . . . 100.00 457 100.00 100.00 2.93e-04 . . . . 5463 1 8 no GB AAH01059 . "Chromogranin A (parathyroid secretory protein 1) [Homo sapiens]" . . . . . 100.00 457 100.00 100.00 3.45e-04 . . . . 5463 1 9 no GB AAH06459 . "Chromogranin A (parathyroid secretory protein 1) [Homo sapiens]" . . . . . 100.00 457 100.00 100.00 3.45e-04 . . . . 5463 1 10 no GB AAH09384 . "CHGA protein, partial [Homo sapiens]" . . . . . 100.00 404 100.00 100.00 6.54e-05 . . . . 5463 1 11 no PRF 1414386A . "tumor derived peptide" . . . . . 100.00 194 100.00 100.00 2.71e-05 . . . . 5463 1 12 no REF NP_001265379 . "chromogranin-A precursor [Macaca mulatta]" . . . . . 95.24 458 100.00 100.00 1.70e-03 . . . . 5463 1 13 no REF NP_001266 . "chromogranin-A isoform 1 preproprotein [Homo sapiens]" . . . . . 100.00 457 100.00 100.00 3.45e-04 . . . . 5463 1 14 no REF NP_001288619 . "chromogranin-A isoform 2 preproprotein [Homo sapiens]" . . . . . 100.00 306 100.00 100.00 7.03e-05 . . . . 5463 1 15 no REF XP_003260951 . "PREDICTED: chromogranin-A [Nomascus leucogenys]" . . . . . 100.00 460 100.00 100.00 5.73e-04 . . . . 5463 1 16 no REF XP_003832837 . "PREDICTED: chromogranin-A [Pan paniscus]" . . . . . 100.00 459 100.00 100.00 3.30e-04 . . . . 5463 1 17 no SP P10645 . "RecName: Full=Chromogranin-A; Short=CgA; AltName: Full=Pituitary secretory protein I; Short=SP-I; Contains: RecName: Full=Vasos" . . . . . 100.00 457 100.00 100.00 3.45e-04 . . . . 5463 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'catestatin chain A' common 5463 1 'chromogranin A' variant 5463 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 1 370 SER . 5463 1 2 371 SER . 5463 1 3 372 MET . 5463 1 4 373 LYS . 5463 1 5 374 LEU . 5463 1 6 375 SER . 5463 1 7 376 PHE . 5463 1 8 377 ARG . 5463 1 9 378 ALA . 5463 1 10 379 ARG . 5463 1 11 380 ALA . 5463 1 12 381 TYR . 5463 1 13 382 GLY . 5463 1 14 383 PHE . 5463 1 15 384 ARG . 5463 1 16 385 GLY . 5463 1 17 386 PRO . 5463 1 18 387 GLY . 5463 1 19 388 PRO . 5463 1 20 389 GLN . 5463 1 21 390 LEU . 5463 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 5463 1 . SER 2 2 5463 1 . MET 3 3 5463 1 . LYS 4 4 5463 1 . LEU 5 5 5463 1 . SER 6 6 5463 1 . PHE 7 7 5463 1 . ARG 8 8 5463 1 . ALA 9 9 5463 1 . ARG 10 10 5463 1 . ALA 11 11 5463 1 . TYR 12 12 5463 1 . GLY 13 13 5463 1 . PHE 14 14 5463 1 . ARG 15 15 5463 1 . GLY 16 16 5463 1 . PRO 17 17 5463 1 . GLY 18 18 5463 1 . PRO 19 19 5463 1 . GLN 20 20 5463 1 . LEU 21 21 5463 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 5463 _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 $cat_A . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5463 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 5463 _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 $cat_A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Solid-phase synthesis' . . 5463 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5463 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'catestatin chain A' . . . 1 $cat_A . . . . . mM . . . . 5463 1 2 D20 . . . . . . . 90 . . % . . . . 5463 1 3 H2O . . . . . . . 10 . . % . . . . 5463 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5463 _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 4.9 . n/a 5463 1 temperature 303 . K 5463 1 'ionic strength' 6.4 . mM 5463 1 pressure 1 . atm 5463 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5463 _Software.ID 1 _Software.Name VNMR _Software.Version 5.3F _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5463 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5463 _Software.ID 2 _Software.Name FELIX _Software.Version 2000 _Software.Details Accelrys loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5463 2 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 5463 _Software.ID 3 _Software.Name DISCOVER _Software.Version C _Software.Details Accelrys loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5463 3 stop_ save_ save_NMRARCHITECHT _Software.Sf_category software _Software.Sf_framecode NMRARCHITECHT _Software.Entry_ID 5463 _Software.ID 4 _Software.Name NMRARCHITECHT _Software.Version . _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5463 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5463 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5463 _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 NMR_spectrometer Varian INOVA . 500 . . . 5463 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 5463 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5463 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5463 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5463 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5463 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 5463 _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 . . . . . . ppm . . . . . . . . . . . . . 5463 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5463 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5463 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 3.898 . . . . . . . . . . . 5463 1 2 . 1 1 1 1 SER HB3 H 1 3.654 . . . . . . . . . . . 5463 1 3 . 1 1 1 1 SER HB2 H 1 3.734 . . . . . . . . . . . 5463 1 4 . 1 1 2 2 SER H H 1 8.560 . . . . . . . . . . . 5463 1 5 . 1 1 2 2 SER HA H 1 4.404 . . . . . . . . . . . 5463 1 6 . 1 1 2 2 SER HB3 H 1 3.560 . . . . . . . . . . . 5463 1 7 . 1 1 2 2 SER HB2 H 1 3.616 . . . . . . . . . . . 5463 1 8 . 1 1 3 3 MET H H 1 8.125 . . . . . . . . . . . 5463 1 9 . 1 1 3 3 MET HG2 H 1 2.413 . . . . . . . . . . . 5463 1 10 . 1 1 3 3 MET HB2 H 1 1.889 . . . . . . . . . . . 5463 1 11 . 1 1 3 3 MET HB3 H 1 1.771 . . . . . . . . . . . 5463 1 12 . 1 1 3 3 MET HA H 1 4.353 . . . . . . . . . . . 5463 1 13 . 1 1 3 3 MET HE1 H 1 2.053 . . . . . . . . . . . 5463 1 14 . 1 1 3 3 MET HE2 H 1 2.053 . . . . . . . . . . . 5463 1 15 . 1 1 3 3 MET HE3 H 1 2.053 . . . . . . . . . . . 5463 1 16 . 1 1 4 4 LYS H H 1 8.045 . . . . . . . . . . . 5463 1 17 . 1 1 4 4 LYS HE2 H 1 2.734 . . . . . . . . . . . 5463 1 18 . 1 1 4 4 LYS HD2 H 1 1.614 . . . . . . . . . . . 5463 1 19 . 1 1 4 4 LYS HG3 H 1 1.477 . . . . . . . . . . . 5463 1 20 . 1 1 4 4 LYS HG2 H 1 1.276 . . . . . . . . . . . 5463 1 21 . 1 1 4 4 LYS HA H 1 4.209 . . . . . . . . . . . 5463 1 22 . 1 1 4 4 LYS HZ1 H 1 7.686 . . . . . . . . . . . 5463 1 23 . 1 1 4 4 LYS HZ2 H 1 7.686 . . . . . . . . . . . 5463 1 24 . 1 1 4 4 LYS HZ3 H 1 7.686 . . . . . . . . . . . 5463 1 25 . 1 1 5 5 LEU H H 1 7.981 . . . . . . . . . . . 5463 1 26 . 1 1 5 5 LEU HA H 1 4.181 . . . . . . . . . . . 5463 1 27 . 1 1 5 5 LEU HB2 H 1 1.611 . . . . . . . . . . . 5463 1 28 . 1 1 5 5 LEU HG H 1 1.493 . . . . . . . . . . . 5463 1 29 . 1 1 5 5 LEU HD11 H 1 0.865 . . . . . . . . . . . 5463 1 30 . 1 1 5 5 LEU HD12 H 1 0.865 . . . . . . . . . . . 5463 1 31 . 1 1 5 5 LEU HD13 H 1 0.865 . . . . . . . . . . . 5463 1 32 . 1 1 5 5 LEU HD21 H 1 0.811 . . . . . . . . . . . 5463 1 33 . 1 1 5 5 LEU HD22 H 1 0.811 . . . . . . . . . . . 5463 1 34 . 1 1 5 5 LEU HD23 H 1 0.811 . . . . . . . . . . . 5463 1 35 . 1 1 6 6 SER H H 1 8.074 . . . . . . . . . . . 5463 1 36 . 1 1 6 6 SER HB3 H 1 3.589 . . . . . . . . . . . 5463 1 37 . 1 1 6 6 SER HA H 1 4.222 . . . . . . . . . . . 5463 1 38 . 1 1 6 6 SER HB2 H 1 3.673 . . . . . . . . . . . 5463 1 39 . 1 1 7 7 PHE H H 1 7.940 . . . . . . . . . . . 5463 1 40 . 1 1 7 7 PHE HA H 1 4.514 . . . . . . . . . . . 5463 1 41 . 1 1 7 7 PHE HB2 H 1 3.028 . . . . . . . . . . . 5463 1 42 . 1 1 7 7 PHE HB3 H 1 2.801 . . . . . . . . . . . 5463 1 43 . 1 1 7 7 PHE HD1 H 1 7.195 . . . . . . . . . . . 5463 1 44 . 1 1 8 8 ARG H H 1 8.110 . . . . . . . . . . . 5463 1 45 . 1 1 8 8 ARG HA H 1 4.236 . . . . . . . . . . . 5463 1 46 . 1 1 8 8 ARG HD2 H 1 3.069 . . . . . . . . . . . 5463 1 47 . 1 1 8 8 ARG HB2 H 1 1.668 . . . . . . . . . . . 5463 1 48 . 1 1 8 8 ARG HG2 H 1 1.480 . . . . . . . . . . . 5463 1 49 . 1 1 8 8 ARG HE H 1 7.539 . . . . . . . . . . . 5463 1 50 . 1 1 9 9 ALA H H 1 7.959 . . . . . . . . . . . 5463 1 51 . 1 1 9 9 ALA HA H 1 4.252 . . . . . . . . . . . 5463 1 52 . 1 1 9 9 ALA HB1 H 1 1.211 . . . . . . . . . . . 5463 1 53 . 1 1 9 9 ALA HB2 H 1 1.211 . . . . . . . . . . . 5463 1 54 . 1 1 9 9 ALA HB3 H 1 1.211 . . . . . . . . . . . 5463 1 55 . 1 1 10 10 ARG H H 1 8.014 . . . . . . . . . . . 5463 1 56 . 1 1 10 10 ARG HA H 1 4.201 . . . . . . . . . . . 5463 1 57 . 1 1 10 10 ARG HD2 H 1 3.027 . . . . . . . . . . . 5463 1 58 . 1 1 10 10 ARG HG2 H 1 1.486 . . . . . . . . . . . 5463 1 59 . 1 1 10 10 ARG HB2 H 1 1.637 . . . . . . . . . . . 5463 1 60 . 1 1 10 10 ARG HE H 1 7.503 . . . . . . . . . . . 5463 1 61 . 1 1 11 11 ALA H H 1 7.836 . . . . . . . . . . . 5463 1 62 . 1 1 11 11 ALA HA H 1 4.218 . . . . . . . . . . . 5463 1 63 . 1 1 11 11 ALA HB1 H 1 1.139 . . . . . . . . . . . 5463 1 64 . 1 1 11 11 ALA HB2 H 1 1.139 . . . . . . . . . . . 5463 1 65 . 1 1 11 11 ALA HB3 H 1 1.139 . . . . . . . . . . . 5463 1 66 . 1 1 12 12 TYR H H 1 7.902 . . . . . . . . . . . 5463 1 67 . 1 1 12 12 TYR HA H 1 4.357 . . . . . . . . . . . 5463 1 68 . 1 1 12 12 TYR HB2 H 1 2.824 . . . . . . . . . . . 5463 1 69 . 1 1 12 12 TYR HB3 H 1 2.652 . . . . . . . . . . . 5463 1 70 . 1 1 12 12 TYR HD1 H 1 6.976 . . . . . . . . . . . 5463 1 71 . 1 1 12 12 TYR HE1 H 1 6.602 . . . . . . . . . . . 5463 1 72 . 1 1 13 13 GLY H H 1 7.969 . . . . . . . . . . . 5463 1 73 . 1 1 13 13 GLY HA2 H 1 3.998 . . . . . . . . . . . 5463 1 74 . 1 1 13 13 GLY HA3 H 1 3.849 . . . . . . . . . . . 5463 1 75 . 1 1 14 14 PHE H H 1 8.013 . . . . . . . . . . . 5463 1 76 . 1 1 14 14 PHE HB2 H 1 3.027 . . . . . . . . . . . 5463 1 77 . 1 1 14 14 PHE HB3 H 1 2.754 . . . . . . . . . . . 5463 1 78 . 1 1 14 14 PHE HD1 H 1 7.090 . . . . . . . . . . . 5463 1 79 . 1 1 14 14 PHE HZ H 1 6.988 . . . . . . . . . . . 5463 1 80 . 1 1 14 14 PHE HE1 H 1 7.195 . . . . . . . . . . . 5463 1 81 . 1 1 14 14 PHE HA H 1 4.573 . . . . . . . . . . . 5463 1 82 . 1 1 15 15 ARG H H 1 8.260 . . . . . . . . . . . 5463 1 83 . 1 1 15 15 ARG HA H 1 4.342 . . . . . . . . . . . 5463 1 84 . 1 1 15 15 ARG HD2 H 1 3.084 . . . . . . . . . . . 5463 1 85 . 1 1 15 15 ARG HB2 H 1 1.699 . . . . . . . . . . . 5463 1 86 . 1 1 15 15 ARG HG2 H 1 1.510 . . . . . . . . . . . 5463 1 87 . 1 1 15 15 ARG HE H 1 7.503 . . . . . . . . . . . 5463 1 88 . 1 1 16 16 GLY H H 1 7.892 . . . . . . . . . . . 5463 1 89 . 1 1 16 16 GLY HA2 H 1 3.941 . . . . . . . . . . . 5463 1 90 . 1 1 16 16 GLY HA3 H 1 3.513 . . . . . . . . . . . 5463 1 91 . 1 1 17 17 PRO HA H 1 4.474 . . . . . . . . . . . 5463 1 92 . 1 1 17 17 PRO HD2 H 1 3.442 . . . . . . . . . . . 5463 1 93 . 1 1 17 17 PRO HD3 H 1 3.368 . . . . . . . . . . . 5463 1 94 . 1 1 17 17 PRO HG3 H 1 2.180 . . . . . . . . . . . 5463 1 95 . 1 1 17 17 PRO HG2 H 1 2.000 . . . . . . . . . . . 5463 1 96 . 1 1 17 17 PRO HB2 H 1 1.765 . . . . . . . . . . . 5463 1 97 . 1 1 17 17 PRO HB3 H 1 1.528 . . . . . . . . . . . 5463 1 98 . 1 1 18 18 GLY H H 1 8.298 . . . . . . . . . . . 5463 1 99 . 1 1 18 18 GLY HA2 H 1 3.806 . . . . . . . . . . . 5463 1 100 . 1 1 18 18 GLY HA3 H 1 3.674 . . . . . . . . . . . 5463 1 101 . 1 1 19 19 PRO HA H 1 4.312 . . . . . . . . . . . 5463 1 102 . 1 1 19 19 PRO HB2 H 1 1.411 . . . . . . . . . . . 5463 1 103 . 1 1 19 19 PRO HD2 H 1 0.846 . . . . . . . . . . . 5463 1 104 . 1 1 19 19 PRO HB3 H 1 1.533 . . . . . . . . . . . 5463 1 105 . 1 1 20 20 GLN H H 1 8.076 . . . . . . . . . . . 5463 1 106 . 1 1 20 20 GLN HA H 1 4.222 . . . . . . . . . . . 5463 1 107 . 1 1 20 20 GLN HB2 H 1 2.088 . . . . . . . . . . . 5463 1 108 . 1 1 20 20 GLN HB3 H 1 1.874 . . . . . . . . . . . 5463 1 109 . 1 1 20 20 GLN HE21 H 1 7.205 . . . . . . . . . . . 5463 1 110 . 1 1 20 20 GLN HE22 H 1 6.729 . . . . . . . . . . . 5463 1 111 . 1 1 20 20 GLN HG2 H 1 1.717 . . . . . . . . . . . 5463 1 112 . 1 1 21 21 LEU H H 1 7.864 . . . . . . . . . . . 5463 1 113 . 1 1 21 21 LEU HA H 1 4.321 . . . . . . . . . . . 5463 1 114 . 1 1 21 21 LEU HG H 1 1.548 . . . . . . . . . . . 5463 1 115 . 1 1 21 21 LEU HB2 H 1 1.381 . . . . . . . . . . . 5463 1 116 . 1 1 21 21 LEU HD11 H 1 0.840 . . . . . . . . . . . 5463 1 117 . 1 1 21 21 LEU HD12 H 1 0.840 . . . . . . . . . . . 5463 1 118 . 1 1 21 21 LEU HD13 H 1 0.840 . . . . . . . . . . . 5463 1 119 . 1 1 21 21 LEU HD21 H 1 0.802 . . . . . . . . . . . 5463 1 120 . 1 1 21 21 LEU HD22 H 1 0.802 . . . . . . . . . . . 5463 1 121 . 1 1 21 21 LEU HD23 H 1 0.802 . . . . . . . . . . . 5463 1 122 . 1 1 21 21 LEU HB3 H 1 1.395 . . . . . . . . . . . 5463 1 stop_ save_