data_2262 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2262 _Entry.Title ; Conformational Isomerism of Endothelin in Acidic Aqueous Media: A Quantitative NOESY Analysis ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Niels Andersen . H. . 2262 2 Chinpan Chen . . . 2262 3 Thomas Marschner . M. . 2262 4 Stanley Krystek . R. Jr 2262 5 Donna Bassolino . A. . 2262 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2262 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 146 2262 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 4 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2262 3 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2262 2 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 2262 1 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2262 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2262 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Andersen, Niels H., Chen, Chinpan, Marschner, Thomas M., Krystek, Stanley R. Jr., Bassolino, Donna A., "Conformational Isomerism of Endothelin in Acidic Aqueous Media: A Quantitative NOESY Analysis," Biochemistry 31 (5), 1280-1295 (1992). ; _Citation.Title ; Conformational Isomerism of Endothelin in Acidic Aqueous Media: A Quantitative NOESY Analysis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 5 _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 1280 _Citation.Page_last 1295 _Citation.Year 1992 _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 Niels Andersen . H. . 2262 1 2 Chinpan Chen . . . 2262 1 3 Thomas Marschner . M. . 2262 1 4 Stanley Krystek . R. Jr. 2262 1 5 Donna Bassolino . A. . 2262 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_endothelin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_endothelin _Assembly.Entry_ID 2262 _Assembly.ID 1 _Assembly.Name endothelin _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 . _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 endothelin 1 $endothelin . . . . . . . . . 2262 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 . PDB 1EDN . . . . . . 2262 1 . PDB 1EDP . . . . . . 2262 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID endothelin system 2262 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_endothelin _Entity.Sf_category entity _Entity.Sf_framecode endothelin _Entity.Entry_ID 2262 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name endothelin _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 ; CSCSSLMDKECVYFCHLDII W ; _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 . _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 2015-11-25 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 BMRB 1503 . endothelin . . . . . 100.00 21 100.00 100.00 4.47e-05 . . . . 2262 1 2 no BMRB 1728 . endothelin . . . . . 100.00 21 100.00 100.00 4.47e-05 . . . . 2262 1 3 no BMRB 1867 . endothelin . . . . . 100.00 21 100.00 100.00 4.47e-05 . . . . 2262 1 4 no BMRB 193 . endothelin . . . . . 100.00 21 100.00 100.00 4.47e-05 . . . . 2262 1 5 no BMRB 194 . endothelin . . . . . 100.00 21 100.00 100.00 4.47e-05 . . . . 2262 1 6 no BMRB 2263 . endothelin . . . . . 100.00 21 100.00 100.00 4.47e-05 . . . . 2262 1 7 no PDB 1EDN . "Human Endothelin-1" . . . . . 100.00 21 100.00 100.00 4.47e-05 . . . . 2262 1 8 no PDB 1EDP . "Conformational Isomerism Of Endothelin In Acidic Aqueous Media: A Quantitative Noesy Analysis" . . . . . 80.95 17 100.00 100.00 6.60e-02 . . . . 2262 1 9 no PDB 1T7H . "X-Ray Structure Of [lys(-2)-Arg(-1)-Des(17-21)]-Endothelin- 1 Peptide" . . . . . 76.19 18 100.00 100.00 2.04e-01 . . . . 2262 1 10 no PDB 1V6R . "Solution Structure Of Endothelin-1 With Its C-Terminal Folding" . . . . . 100.00 21 100.00 100.00 4.47e-05 . . . . 2262 1 11 no DBJ BAA07830 . "preproendothelin-1 [Mus musculus]" . . . . . 100.00 202 100.00 100.00 8.90e-07 . . . . 2262 1 12 no DBJ BAA11109 . "preproendothelin-1 [Mus musculus domesticus]" . . . . . 100.00 180 100.00 100.00 1.53e-06 . . . . 2262 1 13 no DBJ BAB86360 . "preproendothelin [Mus musculus]" . . . . . 100.00 202 100.00 100.00 9.48e-07 . . . . 2262 1 14 no DBJ BAC30702 . "unnamed protein product [Mus musculus]" . . . . . 100.00 202 100.00 100.00 9.48e-07 . . . . 2262 1 15 no DBJ BAD02920 . "preproendothelin-1 [Canis lupus familiaris]" . . . . . 100.00 202 100.00 100.00 6.72e-07 . . . . 2262 1 16 no EMBL CAA30296 . "unnamed protein product [Sus scrofa]" . . . . . 100.00 203 100.00 100.00 2.68e-06 . . . . 2262 1 17 no EMBL CAA36954 . "unnamed protein product [Bos taurus]" . . . . . 100.00 202 100.00 100.00 1.31e-06 . . . . 2262 1 18 no EMBL CAA37117 . "unnamed protein product [Bos taurus]" . . . . . 100.00 202 100.00 100.00 1.21e-06 . . . . 2262 1 19 no EMBL CAA42555 . "endothelin-1 [Oryctolagus cuniculus]" . . . . . 100.00 202 100.00 100.00 8.45e-07 . . . . 2262 1 20 no EMBL CAA68718 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 212 100.00 100.00 2.64e-06 . . . . 2262 1 21 no GB AAA41129 . "endothelin-1 [Rattus norvegicus]" . . . . . 100.00 202 100.00 100.00 9.38e-07 . . . . 2262 1 22 no GB AAA52338 . "endothelin-1, partial [Homo sapiens]" . . . . . 100.00 51 100.00 100.00 4.99e-06 . . . . 2262 1 23 no GB AAA52339 . "endothelin-1 [Homo sapiens]" . . . . . 100.00 212 100.00 100.00 2.64e-06 . . . . 2262 1 24 no GB AAA52407 . "endothelin prepropeptide [Homo sapiens]" . . . . . 100.00 212 100.00 100.00 2.64e-06 . . . . 2262 1 25 no GB AAA97608 . "preproendothelin-1 [Mus musculus]" . . . . . 100.00 202 100.00 100.00 9.48e-07 . . . . 2262 1 26 no PRF 1405327A . endothelin . . . . . 100.00 203 100.00 100.00 2.68e-06 . . . . 2262 1 27 no PRF 1904245A . "endothelin 1" . . . . . 100.00 202 100.00 100.00 1.31e-06 . . . . 2262 1 28 no PRF 2206384A . "prepro-endothelin 1" . . . . . 100.00 202 100.00 100.00 9.48e-07 . . . . 2262 1 29 no REF NP_001002956 . "endothelin-1 precursor [Canis lupus familiaris]" . . . . . 100.00 202 100.00 100.00 6.72e-07 . . . . 2262 1 30 no REF NP_001009810 . "endothelin-1 precursor [Ovis aries]" . . . . . 100.00 202 100.00 100.00 9.09e-07 . . . . 2262 1 31 no REF NP_001090567 . "endothelin 1 precursor [Xenopus laevis]" . . . . . 100.00 223 100.00 100.00 1.38e-06 . . . . 2262 1 32 no REF NP_001095166 . "endothelin-1 precursor [Oryctolagus cuniculus]" . . . . . 100.00 202 100.00 100.00 8.45e-07 . . . . 2262 1 33 no REF NP_001121271 . "endothelin 1 precursor [Xenopus laevis]" . . . . . 100.00 221 100.00 100.00 1.67e-06 . . . . 2262 1 34 no SP P05305 . "RecName: Full=Endothelin-1; AltName: Full=Preproendothelin-1; Short=PPET1; Contains: RecName: Full=Endothelin-1; Short=ET-1; Co" . . . . . 100.00 212 100.00 100.00 2.64e-06 . . . . 2262 1 35 no SP P09558 . "RecName: Full=Endothelin-1; Short=ET-1; AltName: Full=Preproendothelin-1; Short=PPET1; Contains: RecName: Full=Big endothelin-1" . . . . . 100.00 203 100.00 100.00 2.68e-06 . . . . 2262 1 36 no SP P13206 . "RecName: Full=Endothelin-1; Short=ET-1; AltName: Full=Preproendothelin-1; Short=PPET1; Flags: Precursor" . . . . . 100.00 202 100.00 100.00 6.72e-07 . . . . 2262 1 37 no SP P17322 . "RecName: Full=Endothelin-1; Short=ET-1; AltName: Full=Preproendothelin-1; Short=PPET1; Flags: Precursor" . . . . . 100.00 202 100.00 100.00 1.31e-06 . . . . 2262 1 38 no SP P22387 . "RecName: Full=Endothelin-1; Short=ET-1; AltName: Full=Preproendothelin-1; Short=PPET1; Flags: Precursor" . . . . . 100.00 202 100.00 100.00 9.48e-07 . . . . 2262 1 39 no TPG DAA16084 . "TPA: endothelin-1 precursor [Bos taurus]" . . . . . 100.00 202 100.00 100.00 1.31e-06 . . . . 2262 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID endothelin common 2262 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 . CYS . 2262 1 2 . SER . 2262 1 3 . CYS . 2262 1 4 . SER . 2262 1 5 . SER . 2262 1 6 . LEU . 2262 1 7 . MET . 2262 1 8 . ASP . 2262 1 9 . LYS . 2262 1 10 . GLU . 2262 1 11 . CYS . 2262 1 12 . VAL . 2262 1 13 . TYR . 2262 1 14 . PHE . 2262 1 15 . CYS . 2262 1 16 . HIS . 2262 1 17 . LEU . 2262 1 18 . ASP . 2262 1 19 . ILE . 2262 1 20 . ILE . 2262 1 21 . TRP . 2262 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 . CYS 1 1 2262 1 . SER 2 2 2262 1 . CYS 3 3 2262 1 . SER 4 4 2262 1 . SER 5 5 2262 1 . LEU 6 6 2262 1 . MET 7 7 2262 1 . ASP 8 8 2262 1 . LYS 9 9 2262 1 . GLU 10 10 2262 1 . CYS 11 11 2262 1 . VAL 12 12 2262 1 . TYR 13 13 2262 1 . PHE 14 14 2262 1 . CYS 15 15 2262 1 . HIS 16 16 2262 1 . LEU 17 17 2262 1 . ASP 18 18 2262 1 . ILE 19 19 2262 1 . ILE 20 20 2262 1 . TRP 21 21 2262 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 2262 _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 $endothelin . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2262 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 2262 _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 $endothelin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2262 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2262 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2262 _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 3.2 . na 2262 1 temperature 307 . K 2262 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2262 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 2262 _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 unknown unknown . 0 'spectrometer information not available' . . 2262 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 2262 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2262 _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 . TMS . . . . . ppm 0 . . . . . . . . . . . . 2262 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2262 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 2262 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 CYS HA H 1 4.33 .01 . 1 . . . . . . . . 2262 1 2 . 1 1 1 1 CYS HB2 H 1 3.31 .01 . 1 . . . . . . . . 2262 1 3 . 1 1 1 1 CYS HB3 H 1 3.31 .01 . 1 . . . . . . . . 2262 1 4 . 1 1 2 2 SER H H 1 8.79 .01 . 1 . . . . . . . . 2262 1 5 . 1 1 2 2 SER HA H 1 4.67 .01 . 1 . . . . . . . . 2262 1 6 . 1 1 2 2 SER HB2 H 1 3.82 .01 . 2 . . . . . . . . 2262 1 7 . 1 1 2 2 SER HB3 H 1 3.81 .01 . 2 . . . . . . . . 2262 1 8 . 1 1 3 3 CYS H H 1 8.125 .01 . 1 . . . . . . . . 2262 1 9 . 1 1 3 3 CYS HA H 1 5.055 .01 . 1 . . . . . . . . 2262 1 10 . 1 1 3 3 CYS HB2 H 1 3.215 .01 . 2 . . . . . . . . 2262 1 11 . 1 1 3 3 CYS HB3 H 1 2.56 .01 . 2 . . . . . . . . 2262 1 12 . 1 1 4 4 SER H H 1 8.945 .01 . 1 . . . . . . . . 2262 1 13 . 1 1 4 4 SER HA H 1 4.31 .01 . 1 . . . . . . . . 2262 1 14 . 1 1 4 4 SER HB2 H 1 3.95 .01 . 2 . . . . . . . . 2262 1 15 . 1 1 4 4 SER HB3 H 1 3.895 .01 . 2 . . . . . . . . 2262 1 16 . 1 1 5 5 SER H H 1 7.65 .01 . 1 . . . . . . . . 2262 1 17 . 1 1 5 5 SER HA H 1 4.54 .01 . 1 . . . . . . . . 2262 1 18 . 1 1 5 5 SER HB2 H 1 3.955 .01 . 2 . . . . . . . . 2262 1 19 . 1 1 5 5 SER HB3 H 1 3.66 .01 . 2 . . . . . . . . 2262 1 20 . 1 1 6 6 LEU H H 1 8.555 .01 . 1 . . . . . . . . 2262 1 21 . 1 1 6 6 LEU HA H 1 4.14 .01 . 1 . . . . . . . . 2262 1 22 . 1 1 6 6 LEU HB2 H 1 1.61 .01 . 2 . . . . . . . . 2262 1 23 . 1 1 6 6 LEU HB3 H 1 1.65 .01 . 2 . . . . . . . . 2262 1 24 . 1 1 6 6 LEU HG H 1 1.68 .01 . 1 . . . . . . . . 2262 1 25 . 1 1 6 6 LEU HD11 H 1 .82 .01 . 2 . . . . . . . . 2262 1 26 . 1 1 6 6 LEU HD12 H 1 .82 .01 . 2 . . . . . . . . 2262 1 27 . 1 1 6 6 LEU HD13 H 1 .82 .01 . 2 . . . . . . . . 2262 1 28 . 1 1 6 6 LEU HD21 H 1 .91 .01 . 2 . . . . . . . . 2262 1 29 . 1 1 6 6 LEU HD22 H 1 .91 .01 . 2 . . . . . . . . 2262 1 30 . 1 1 6 6 LEU HD23 H 1 .91 .01 . 2 . . . . . . . . 2262 1 31 . 1 1 7 7 MET H H 1 7.995 .01 . 1 . . . . . . . . 2262 1 32 . 1 1 7 7 MET HA H 1 4.4 .01 . 1 . . . . . . . . 2262 1 33 . 1 1 7 7 MET HB2 H 1 1.91 .01 . 2 . . . . . . . . 2262 1 34 . 1 1 7 7 MET HB3 H 1 2.175 .01 . 2 . . . . . . . . 2262 1 35 . 1 1 7 7 MET HG2 H 1 2.45 .01 . 2 . . . . . . . . 2262 1 36 . 1 1 7 7 MET HG3 H 1 2.61 .01 . 2 . . . . . . . . 2262 1 37 . 1 1 7 7 MET HE1 H 1 2.08 .01 . 1 . . . . . . . . 2262 1 38 . 1 1 7 7 MET HE2 H 1 2.08 .01 . 1 . . . . . . . . 2262 1 39 . 1 1 7 7 MET HE3 H 1 2.08 .01 . 1 . . . . . . . . 2262 1 40 . 1 1 8 8 ASP H H 1 7.375 .01 . 1 . . . . . . . . 2262 1 41 . 1 1 8 8 ASP HA H 1 4.685 .01 . 1 . . . . . . . . 2262 1 42 . 1 1 8 8 ASP HB2 H 1 2.78 .01 . 2 . . . . . . . . 2262 1 43 . 1 1 8 8 ASP HB3 H 1 3.18 .01 . 2 . . . . . . . . 2262 1 44 . 1 1 9 9 LYS H H 1 8.22 .01 . 1 . . . . . . . . 2262 1 45 . 1 1 9 9 LYS HA H 1 3.885 .01 . 1 . . . . . . . . 2262 1 46 . 1 1 9 9 LYS HB2 H 1 1.82 .01 . 2 . . . . . . . . 2262 1 47 . 1 1 9 9 LYS HB3 H 1 1.85 .01 . 2 . . . . . . . . 2262 1 48 . 1 1 9 9 LYS HG2 H 1 1.43 .01 . 2 . . . . . . . . 2262 1 49 . 1 1 9 9 LYS HG3 H 1 1.53 .01 . 2 . . . . . . . . 2262 1 50 . 1 1 9 9 LYS HD2 H 1 1.64 .01 . 2 . . . . . . . . 2262 1 51 . 1 1 9 9 LYS HD3 H 1 1.68 .01 . 2 . . . . . . . . 2262 1 52 . 1 1 9 9 LYS HE2 H 1 2.95 .01 . 2 . . . . . . . . 2262 1 53 . 1 1 9 9 LYS HE3 H 1 2.98 .01 . 2 . . . . . . . . 2262 1 54 . 1 1 10 10 GLU H H 1 8.34 .01 . 1 . . . . . . . . 2262 1 55 . 1 1 10 10 GLU HA H 1 4.15 .01 . 1 . . . . . . . . 2262 1 56 . 1 1 10 10 GLU HB2 H 1 2.145 .01 . 1 . . . . . . . . 2262 1 57 . 1 1 10 10 GLU HB3 H 1 2.145 .01 . 1 . . . . . . . . 2262 1 58 . 1 1 10 10 GLU HG2 H 1 2.49 .01 . 1 . . . . . . . . 2262 1 59 . 1 1 10 10 GLU HG3 H 1 2.49 .01 . 1 . . . . . . . . 2262 1 60 . 1 1 11 11 CYS H H 1 7.59 .01 . 1 . . . . . . . . 2262 1 61 . 1 1 11 11 CYS HA H 1 4.25 .01 . 1 . . . . . . . . 2262 1 62 . 1 1 11 11 CYS HB2 H 1 3.125 .01 . 2 . . . . . . . . 2262 1 63 . 1 1 11 11 CYS HB3 H 1 3.2 .01 . 2 . . . . . . . . 2262 1 64 . 1 1 12 12 VAL H H 1 8.045 .01 . 1 . . . . . . . . 2262 1 65 . 1 1 12 12 VAL HA H 1 3.5 .01 . 1 . . . . . . . . 2262 1 66 . 1 1 12 12 VAL HB H 1 2.04 .01 . 1 . . . . . . . . 2262 1 67 . 1 1 12 12 VAL HG11 H 1 .835 .01 . 2 . . . . . . . . 2262 1 68 . 1 1 12 12 VAL HG12 H 1 .835 .01 . 2 . . . . . . . . 2262 1 69 . 1 1 12 12 VAL HG13 H 1 .835 .01 . 2 . . . . . . . . 2262 1 70 . 1 1 12 12 VAL HG21 H 1 .975 .01 . 2 . . . . . . . . 2262 1 71 . 1 1 12 12 VAL HG22 H 1 .975 .01 . 2 . . . . . . . . 2262 1 72 . 1 1 12 12 VAL HG23 H 1 .975 .01 . 2 . . . . . . . . 2262 1 73 . 1 1 13 13 TYR H H 1 7.805 .01 . 1 . . . . . . . . 2262 1 74 . 1 1 13 13 TYR HA H 1 4.235 .01 . 1 . . . . . . . . 2262 1 75 . 1 1 13 13 TYR HB2 H 1 2.95 .01 . 2 . . . . . . . . 2262 1 76 . 1 1 13 13 TYR HB3 H 1 2.97 .01 . 2 . . . . . . . . 2262 1 77 . 1 1 13 13 TYR HD1 H 1 6.84 .01 . 1 . . . . . . . . 2262 1 78 . 1 1 13 13 TYR HD2 H 1 6.84 .01 . 1 . . . . . . . . 2262 1 79 . 1 1 13 13 TYR HE1 H 1 6.66 .01 . 1 . . . . . . . . 2262 1 80 . 1 1 13 13 TYR HE2 H 1 6.66 .01 . 1 . . . . . . . . 2262 1 81 . 1 1 14 14 PHE H H 1 8.19 .01 . 1 . . . . . . . . 2262 1 82 . 1 1 14 14 PHE HA H 1 4.195 .01 . 1 . . . . . . . . 2262 1 83 . 1 1 14 14 PHE HB2 H 1 3.17 .01 . 2 . . . . . . . . 2262 1 84 . 1 1 14 14 PHE HB3 H 1 3.2 .01 . 2 . . . . . . . . 2262 1 85 . 1 1 14 14 PHE HD1 H 1 7.325 .01 . 1 . . . . . . . . 2262 1 86 . 1 1 14 14 PHE HD2 H 1 7.325 .01 . 1 . . . . . . . . 2262 1 87 . 1 1 14 14 PHE HE1 H 1 7.355 .01 . 1 . . . . . . . . 2262 1 88 . 1 1 14 14 PHE HE2 H 1 7.355 .01 . 1 . . . . . . . . 2262 1 89 . 1 1 14 14 PHE HZ H 1 7.38 .01 . 1 . . . . . . . . 2262 1 90 . 1 1 15 15 CYS H H 1 8.54 .01 . 1 . . . . . . . . 2262 1 91 . 1 1 15 15 CYS HA H 1 4.585 .01 . 1 . . . . . . . . 2262 1 92 . 1 1 15 15 CYS HB2 H 1 3.26 .01 . 2 . . . . . . . . 2262 1 93 . 1 1 15 15 CYS HB3 H 1 2.95 .01 . 2 . . . . . . . . 2262 1 94 . 1 1 16 16 HIS H H 1 7.895 .01 . 1 . . . . . . . . 2262 1 95 . 1 1 16 16 HIS HA H 1 4.45 .01 . 1 . . . . . . . . 2262 1 96 . 1 1 16 16 HIS HB2 H 1 3.3 .01 . 2 . . . . . . . . 2262 1 97 . 1 1 16 16 HIS HB3 H 1 3.33 .01 . 2 . . . . . . . . 2262 1 98 . 1 1 16 16 HIS HD2 H 1 7.25 .01 . 1 . . . . . . . . 2262 1 99 . 1 1 16 16 HIS HE1 H 1 8.58 .01 . 1 . . . . . . . . 2262 1 100 . 1 1 17 17 LEU H H 1 7.885 .01 . 1 . . . . . . . . 2262 1 101 . 1 1 17 17 LEU HA H 1 4.25 .01 . 1 . . . . . . . . 2262 1 102 . 1 1 17 17 LEU HB2 H 1 1.54 .01 . 2 . . . . . . . . 2262 1 103 . 1 1 17 17 LEU HB3 H 1 1.63 .01 . 2 . . . . . . . . 2262 1 104 . 1 1 17 17 LEU HG H 1 1.52 .01 . 1 . . . . . . . . 2262 1 105 . 1 1 17 17 LEU HD11 H 1 .815 .01 . 2 . . . . . . . . 2262 1 106 . 1 1 17 17 LEU HD12 H 1 .815 .01 . 2 . . . . . . . . 2262 1 107 . 1 1 17 17 LEU HD13 H 1 .815 .01 . 2 . . . . . . . . 2262 1 108 . 1 1 17 17 LEU HD21 H 1 .82 .01 . 2 . . . . . . . . 2262 1 109 . 1 1 17 17 LEU HD22 H 1 .82 .01 . 2 . . . . . . . . 2262 1 110 . 1 1 17 17 LEU HD23 H 1 .82 .01 . 2 . . . . . . . . 2262 1 111 . 1 1 18 18 ASP H H 1 8.27 .01 . 1 . . . . . . . . 2262 1 112 . 1 1 18 18 ASP HA H 1 4.59 .01 . 1 . . . . . . . . 2262 1 113 . 1 1 18 18 ASP HB2 H 1 2.72 .01 . 2 . . . . . . . . 2262 1 114 . 1 1 18 18 ASP HB3 H 1 2.84 .01 . 2 . . . . . . . . 2262 1 115 . 1 1 19 19 ILE H H 1 7.665 .01 . 1 . . . . . . . . 2262 1 116 . 1 1 19 19 ILE HA H 1 4.105 .01 . 1 . . . . . . . . 2262 1 117 . 1 1 19 19 ILE HB H 1 1.705 .01 . 1 . . . . . . . . 2262 1 118 . 1 1 19 19 ILE HG12 H 1 1.005 .01 . 2 . . . . . . . . 2262 1 119 . 1 1 19 19 ILE HG13 H 1 1.335 .01 . 2 . . . . . . . . 2262 1 120 . 1 1 19 19 ILE HG21 H 1 .605 .01 . 1 . . . . . . . . 2262 1 121 . 1 1 19 19 ILE HG22 H 1 .605 .01 . 1 . . . . . . . . 2262 1 122 . 1 1 19 19 ILE HG23 H 1 .605 .01 . 1 . . . . . . . . 2262 1 123 . 1 1 19 19 ILE HD11 H 1 .78 .01 . 1 . . . . . . . . 2262 1 124 . 1 1 19 19 ILE HD12 H 1 .78 .01 . 1 . . . . . . . . 2262 1 125 . 1 1 19 19 ILE HD13 H 1 .78 .01 . 1 . . . . . . . . 2262 1 126 . 1 1 20 20 ILE H H 1 7.83 .01 . 1 . . . . . . . . 2262 1 127 . 1 1 20 20 ILE HA H 1 4.155 .01 . 1 . . . . . . . . 2262 1 128 . 1 1 20 20 ILE HB H 1 1.76 .01 . 1 . . . . . . . . 2262 1 129 . 1 1 20 20 ILE HG12 H 1 1.08 .01 . 2 . . . . . . . . 2262 1 130 . 1 1 20 20 ILE HG13 H 1 1.37 .01 . 2 . . . . . . . . 2262 1 131 . 1 1 20 20 ILE HG21 H 1 .795 .01 . 1 . . . . . . . . 2262 1 132 . 1 1 20 20 ILE HG22 H 1 .795 .01 . 1 . . . . . . . . 2262 1 133 . 1 1 20 20 ILE HG23 H 1 .795 .01 . 1 . . . . . . . . 2262 1 134 . 1 1 20 20 ILE HD11 H 1 .79 .01 . 1 . . . . . . . . 2262 1 135 . 1 1 20 20 ILE HD12 H 1 .79 .01 . 1 . . . . . . . . 2262 1 136 . 1 1 20 20 ILE HD13 H 1 .79 .01 . 1 . . . . . . . . 2262 1 137 . 1 1 21 21 TRP H H 1 7.97 .01 . 1 . . . . . . . . 2262 1 138 . 1 1 21 21 TRP HA H 1 4.63 .01 . 1 . . . . . . . . 2262 1 139 . 1 1 21 21 TRP HB2 H 1 3.18 .01 . 2 . . . . . . . . 2262 1 140 . 1 1 21 21 TRP HB3 H 1 3.29 .01 . 2 . . . . . . . . 2262 1 141 . 1 1 21 21 TRP HD1 H 1 7.17 .01 . 1 . . . . . . . . 2262 1 142 . 1 1 21 21 TRP HE1 H 1 9.98 .01 . 1 . . . . . . . . 2262 1 143 . 1 1 21 21 TRP HE3 H 1 7.565 .01 . 1 . . . . . . . . 2262 1 144 . 1 1 21 21 TRP HZ2 H 1 7.35 .01 . 1 . . . . . . . . 2262 1 145 . 1 1 21 21 TRP HZ3 H 1 7.05 .01 . 1 . . . . . . . . 2262 1 146 . 1 1 21 21 TRP HH2 H 1 7.11 .01 . 1 . . . . . . . . 2262 1 stop_ save_