data_171 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 171 _Entry.Title ; The assignment of the 1H nuclear magnetic resonance spectrum of azurin (An investigation of the 1H NMR spectrum of the blue copper protein, azurin, from Pseudomonas aeruginosa, with reference to the previously determined crystal structure) ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _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 Gerard Canters . W. . 171 2 H. Hill . Allen.O. . 171 3 Nicholas Kitchen . A. . 171 4 Elinor Adman . T. . 171 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 171 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 101 171 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 . . 2010-06-10 . revision BMRB 'Complete natural source information' 171 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 171 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 171 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 171 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 171 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Canters, Gerard W., Hill, H. Allen O., Kitchen, Nicholas A., Adman, Elinor T., "The assignment of the 1H nuclear magnetic resonance spectrum of azurin (An investigation of the 1H NMR spectrum of the blue copper protein, azurin, from Pseudomonas aeruginosa, with reference to the previously determined crystal structure)," Eur. J. Biochem. 138, 141-152 (1984). ; _Citation.Title ; The assignment of the 1H nuclear magnetic resonance spectrum of azurin (An investigation of the 1H NMR spectrum of the blue copper protein, azurin, from Pseudomonas aeruginosa, with reference to the previously determined crystal structure) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 138 _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 141 _Citation.Page_last 152 _Citation.Year 1984 _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 Gerard Canters . W. . 171 1 2 H. Hill . Allen.O. . 171 1 3 Nicholas Kitchen . A. . 171 1 4 Elinor Adman . T. . 171 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_azurin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_azurin _Assembly.Entry_ID 171 _Assembly.ID 1 _Assembly.Name azurin _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 azurin 1 $azurin . . . . . . . . . 171 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID azurin system 171 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_azurin _Entity.Sf_category entity _Entity.Sf_framecode azurin _Entity.Entry_ID 171 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name azurin _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 ; XXXXVXIXXXXXMXFXXXXX XVXXXXXXFXVXXXHXXXXX XXXMXHXWXXXXXXXMXXXX XXXMXXXXXXXYXXXXXXXX XXHXXXXXXXXXXXXXFXXX XLXXXXXYMFFCXFXXHXXX MXXXL ; _Entity.Polymer_seq_one_letter_code ; XXXXVXIXXXXXMXFXXXXX XVXXXXXXFXVXXXHXXXXX XXXMXHXWXXXXXXXMXXXX XXXMXXXXXXXYXXXXXXXX XXHXXXXXXXXXXXXXFXXX XLXXXXXYMFFCXFXXHXXX MXXXL ; _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 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2008-08-19 _Entity.DB_query_revised_last_date 2005-12-09 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID azurin common 171 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 . X . 171 1 2 . X . 171 1 3 . X . 171 1 4 . X . 171 1 5 . VAL . 171 1 6 . X . 171 1 7 . ILE . 171 1 8 . X . 171 1 9 . X . 171 1 10 . X . 171 1 11 . X . 171 1 12 . X . 171 1 13 . MET . 171 1 14 . X . 171 1 15 . PHE . 171 1 16 . X . 171 1 17 . X . 171 1 18 . X . 171 1 19 . X . 171 1 20 . X . 171 1 21 . X . 171 1 22 . VAL . 171 1 23 . X . 171 1 24 . X . 171 1 25 . X . 171 1 26 . X . 171 1 27 . X . 171 1 28 . X . 171 1 29 . PHE . 171 1 30 . X . 171 1 31 . VAL . 171 1 32 . X . 171 1 33 . X . 171 1 34 . X . 171 1 35 . HIS . 171 1 36 . X . 171 1 37 . X . 171 1 38 . X . 171 1 39 . X . 171 1 40 . X . 171 1 41 . X . 171 1 42 . X . 171 1 43 . X . 171 1 44 . MET . 171 1 45 . X . 171 1 46 . HIS . 171 1 47 . X . 171 1 48 . TRP . 171 1 49 . X . 171 1 50 . X . 171 1 51 . X . 171 1 52 . X . 171 1 53 . X . 171 1 54 . X . 171 1 55 . X . 171 1 56 . MET . 171 1 57 . X . 171 1 58 . X . 171 1 59 . X . 171 1 60 . X . 171 1 61 . X . 171 1 62 . X . 171 1 63 . X . 171 1 64 . MET . 171 1 65 . X . 171 1 66 . X . 171 1 67 . X . 171 1 68 . X . 171 1 69 . X . 171 1 70 . X . 171 1 71 . X . 171 1 72 . TYR . 171 1 73 . X . 171 1 74 . X . 171 1 75 . X . 171 1 76 . X . 171 1 77 . X . 171 1 78 . X . 171 1 79 . X . 171 1 80 . X . 171 1 81 . X . 171 1 82 . X . 171 1 83 . HIS . 171 1 84 . X . 171 1 85 . X . 171 1 86 . X . 171 1 87 . X . 171 1 88 . X . 171 1 89 . X . 171 1 90 . X . 171 1 91 . X . 171 1 92 . X . 171 1 93 . X . 171 1 94 . X . 171 1 95 . X . 171 1 96 . X . 171 1 97 . PHE . 171 1 98 . X . 171 1 99 . X . 171 1 100 . X . 171 1 101 . X . 171 1 102 . LEU . 171 1 103 . X . 171 1 104 . X . 171 1 105 . X . 171 1 106 . X . 171 1 107 . X . 171 1 108 . TYR . 171 1 109 . MET . 171 1 110 . PHE . 171 1 111 . PHE . 171 1 112 . CYS . 171 1 113 . X . 171 1 114 . PHE . 171 1 115 . X . 171 1 116 . X . 171 1 117 . HIS . 171 1 118 . X . 171 1 119 . X . 171 1 120 . X . 171 1 121 . MET . 171 1 122 . X . 171 1 123 . X . 171 1 124 . X . 171 1 125 . LEU . 171 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 . X 1 1 171 1 . X 2 2 171 1 . X 3 3 171 1 . X 4 4 171 1 . VAL 5 5 171 1 . X 6 6 171 1 . ILE 7 7 171 1 . X 8 8 171 1 . X 9 9 171 1 . X 10 10 171 1 . X 11 11 171 1 . X 12 12 171 1 . MET 13 13 171 1 . X 14 14 171 1 . PHE 15 15 171 1 . X 16 16 171 1 . X 17 17 171 1 . X 18 18 171 1 . X 19 19 171 1 . X 20 20 171 1 . X 21 21 171 1 . VAL 22 22 171 1 . X 23 23 171 1 . X 24 24 171 1 . X 25 25 171 1 . X 26 26 171 1 . X 27 27 171 1 . X 28 28 171 1 . PHE 29 29 171 1 . X 30 30 171 1 . VAL 31 31 171 1 . X 32 32 171 1 . X 33 33 171 1 . X 34 34 171 1 . HIS 35 35 171 1 . X 36 36 171 1 . X 37 37 171 1 . X 38 38 171 1 . X 39 39 171 1 . X 40 40 171 1 . X 41 41 171 1 . X 42 42 171 1 . X 43 43 171 1 . MET 44 44 171 1 . X 45 45 171 1 . HIS 46 46 171 1 . X 47 47 171 1 . TRP 48 48 171 1 . X 49 49 171 1 . X 50 50 171 1 . X 51 51 171 1 . X 52 52 171 1 . X 53 53 171 1 . X 54 54 171 1 . X 55 55 171 1 . MET 56 56 171 1 . X 57 57 171 1 . X 58 58 171 1 . X 59 59 171 1 . X 60 60 171 1 . X 61 61 171 1 . X 62 62 171 1 . X 63 63 171 1 . MET 64 64 171 1 . X 65 65 171 1 . X 66 66 171 1 . X 67 67 171 1 . X 68 68 171 1 . X 69 69 171 1 . X 70 70 171 1 . X 71 71 171 1 . TYR 72 72 171 1 . X 73 73 171 1 . X 74 74 171 1 . X 75 75 171 1 . X 76 76 171 1 . X 77 77 171 1 . X 78 78 171 1 . X 79 79 171 1 . X 80 80 171 1 . X 81 81 171 1 . X 82 82 171 1 . HIS 83 83 171 1 . X 84 84 171 1 . X 85 85 171 1 . X 86 86 171 1 . X 87 87 171 1 . X 88 88 171 1 . X 89 89 171 1 . X 90 90 171 1 . X 91 91 171 1 . X 92 92 171 1 . X 93 93 171 1 . X 94 94 171 1 . X 95 95 171 1 . X 96 96 171 1 . PHE 97 97 171 1 . X 98 98 171 1 . X 99 99 171 1 . X 100 100 171 1 . X 101 101 171 1 . LEU 102 102 171 1 . X 103 103 171 1 . X 104 104 171 1 . X 105 105 171 1 . X 106 106 171 1 . X 107 107 171 1 . TYR 108 108 171 1 . MET 109 109 171 1 . PHE 110 110 171 1 . PHE 111 111 171 1 . CYS 112 112 171 1 . X 113 113 171 1 . PHE 114 114 171 1 . X 115 115 171 1 . X 116 116 171 1 . HIS 117 117 171 1 . X 118 118 171 1 . X 119 119 171 1 . X 120 120 171 1 . MET 121 121 171 1 . X 122 122 171 1 . X 123 123 171 1 . X 124 124 171 1 . LEU 125 125 171 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 171 _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 $azurin . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa 'NCTC 6750' . . . . . . . . . . . . . . . . . . . . 171 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 171 _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 $azurin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 171 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 171 _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 171 _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 6.5 . na 171 1 temperature 318 . K 171 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 171 _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 171 _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' . . 171 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 171 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 171 1 stop_ 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 171 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 171 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 171 _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 . 171 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 5 5 VAL HB H 1 1.44 . . 1 . . . . . . . . 171 1 2 . 1 1 5 5 VAL HG11 H 1 .759 . . 1 . . . . . . . . 171 1 3 . 1 1 5 5 VAL HG12 H 1 .759 . . 1 . . . . . . . . 171 1 4 . 1 1 5 5 VAL HG13 H 1 .759 . . 1 . . . . . . . . 171 1 5 . 1 1 5 5 VAL HG21 H 1 .759 . . 1 . . . . . . . . 171 1 6 . 1 1 5 5 VAL HG22 H 1 .759 . . 1 . . . . . . . . 171 1 7 . 1 1 5 5 VAL HG23 H 1 .759 . . 1 . . . . . . . . 171 1 8 . 1 1 7 7 ILE HG12 H 1 1.45 . . 2 . . . . . . . . 171 1 9 . 1 1 7 7 ILE HG13 H 1 1.11 . . 2 . . . . . . . . 171 1 10 . 1 1 7 7 ILE HG21 H 1 .5 . . 1 . . . . . . . . 171 1 11 . 1 1 7 7 ILE HG22 H 1 .5 . . 1 . . . . . . . . 171 1 12 . 1 1 7 7 ILE HG23 H 1 .5 . . 1 . . . . . . . . 171 1 13 . 1 1 7 7 ILE HD11 H 1 .11 . . 1 . . . . . . . . 171 1 14 . 1 1 7 7 ILE HD12 H 1 .11 . . 1 . . . . . . . . 171 1 15 . 1 1 7 7 ILE HD13 H 1 .11 . . 1 . . . . . . . . 171 1 16 . 1 1 15 15 PHE HD1 H 1 7.27 . . 1 . . . . . . . . 171 1 17 . 1 1 15 15 PHE HD2 H 1 7.27 . . 1 . . . . . . . . 171 1 18 . 1 1 15 15 PHE HE1 H 1 7.14 . . 1 . . . . . . . . 171 1 19 . 1 1 15 15 PHE HE2 H 1 7.14 . . 1 . . . . . . . . 171 1 20 . 1 1 15 15 PHE HZ H 1 8.09 . . 1 . . . . . . . . 171 1 21 . 1 1 22 22 VAL HA H 1 3.62 . . 1 . . . . . . . . 171 1 22 . 1 1 22 22 VAL HB H 1 1.57 . . 1 . . . . . . . . 171 1 23 . 1 1 22 22 VAL HG11 H 1 .38 . . 2 . . . . . . . . 171 1 24 . 1 1 22 22 VAL HG12 H 1 .38 . . 2 . . . . . . . . 171 1 25 . 1 1 22 22 VAL HG13 H 1 .38 . . 2 . . . . . . . . 171 1 26 . 1 1 22 22 VAL HG21 H 1 .32 . . 2 . . . . . . . . 171 1 27 . 1 1 22 22 VAL HG22 H 1 .32 . . 2 . . . . . . . . 171 1 28 . 1 1 22 22 VAL HG23 H 1 .32 . . 2 . . . . . . . . 171 1 29 . 1 1 29 29 PHE HD1 H 1 6.76 . . 1 . . . . . . . . 171 1 30 . 1 1 29 29 PHE HD2 H 1 6.76 . . 1 . . . . . . . . 171 1 31 . 1 1 29 29 PHE HE1 H 1 7.09 . . 1 . . . . . . . . 171 1 32 . 1 1 29 29 PHE HE2 H 1 7.09 . . 1 . . . . . . . . 171 1 33 . 1 1 29 29 PHE HZ H 1 6.88 . . 1 . . . . . . . . 171 1 34 . 1 1 31 31 VAL HA H 1 3.86 . . 1 . . . . . . . . 171 1 35 . 1 1 31 31 VAL HB H 1 .94 . . 1 . . . . . . . . 171 1 36 . 1 1 31 31 VAL HG11 H 1 .69 . . 2 . . . . . . . . 171 1 37 . 1 1 31 31 VAL HG12 H 1 .69 . . 2 . . . . . . . . 171 1 38 . 1 1 31 31 VAL HG13 H 1 .69 . . 2 . . . . . . . . 171 1 39 . 1 1 31 31 VAL HG21 H 1 .19 . . 2 . . . . . . . . 171 1 40 . 1 1 31 31 VAL HG22 H 1 .19 . . 2 . . . . . . . . 171 1 41 . 1 1 31 31 VAL HG23 H 1 .19 . . 2 . . . . . . . . 171 1 42 . 1 1 35 35 HIS HD2 H 1 7.32 . . 1 . . . . . . . . 171 1 43 . 1 1 46 46 HIS HE1 H 1 6.8 . . 1 . . . . . . . . 171 1 44 . 1 1 48 48 TRP HD1 H 1 6.05 . . 1 . . . . . . . . 171 1 45 . 1 1 48 48 TRP HE3 H 1 7.4 . . 1 . . . . . . . . 171 1 46 . 1 1 48 48 TRP HZ2 H 1 6.51 . . 1 . . . . . . . . 171 1 47 . 1 1 48 48 TRP HZ3 H 1 6.4 . . 1 . . . . . . . . 171 1 48 . 1 1 48 48 TRP HH2 H 1 6.7 . . 1 . . . . . . . . 171 1 49 . 1 1 56 56 MET HE1 H 1 1.67 . . 1 . . . . . . . . 171 1 50 . 1 1 56 56 MET HE2 H 1 1.67 . . 1 . . . . . . . . 171 1 51 . 1 1 56 56 MET HE3 H 1 1.67 . . 1 . . . . . . . . 171 1 52 . 1 1 64 64 MET HE1 H 1 2.09 . . 1 . . . . . . . . 171 1 53 . 1 1 64 64 MET HE2 H 1 2.09 . . 1 . . . . . . . . 171 1 54 . 1 1 64 64 MET HE3 H 1 2.09 . . 1 . . . . . . . . 171 1 55 . 1 1 72 72 TYR HD1 H 1 6.53 . . 1 . . . . . . . . 171 1 56 . 1 1 72 72 TYR HD2 H 1 6.53 . . 1 . . . . . . . . 171 1 57 . 1 1 72 72 TYR HE1 H 1 6.97 . . 1 . . . . . . . . 171 1 58 . 1 1 72 72 TYR HE2 H 1 6.97 . . 1 . . . . . . . . 171 1 59 . 1 1 83 83 HIS HD2 H 1 7.19 . . 1 . . . . . . . . 171 1 60 . 1 1 83 83 HIS HE1 H 1 8.62 . . 1 . . . . . . . . 171 1 61 . 1 1 97 97 PHE HD1 H 1 6.75 . . 1 . . . . . . . . 171 1 62 . 1 1 97 97 PHE HD2 H 1 6.75 . . 1 . . . . . . . . 171 1 63 . 1 1 97 97 PHE HE1 H 1 7.33 . . 1 . . . . . . . . 171 1 64 . 1 1 97 97 PHE HE2 H 1 7.33 . . 1 . . . . . . . . 171 1 65 . 1 1 97 97 PHE HZ H 1 6.99 . . 1 . . . . . . . . 171 1 66 . 1 1 102 102 LEU HG H 1 1.45 . . 1 . . . . . . . . 171 1 67 . 1 1 102 102 LEU HD11 H 1 -.05 . . 1 . . . . . . . . 171 1 68 . 1 1 102 102 LEU HD12 H 1 -.05 . . 1 . . . . . . . . 171 1 69 . 1 1 102 102 LEU HD13 H 1 -.05 . . 1 . . . . . . . . 171 1 70 . 1 1 102 102 LEU HD21 H 1 -.05 . . 1 . . . . . . . . 171 1 71 . 1 1 102 102 LEU HD22 H 1 -.05 . . 1 . . . . . . . . 171 1 72 . 1 1 102 102 LEU HD23 H 1 -.05 . . 1 . . . . . . . . 171 1 73 . 1 1 108 108 TYR HD1 H 1 6.89 . . 1 . . . . . . . . 171 1 74 . 1 1 108 108 TYR HD2 H 1 6.89 . . 1 . . . . . . . . 171 1 75 . 1 1 108 108 TYR HE1 H 1 6.92 . . 1 . . . . . . . . 171 1 76 . 1 1 108 108 TYR HE2 H 1 6.92 . . 1 . . . . . . . . 171 1 77 . 1 1 109 109 MET HE1 H 1 1.96 . . 1 . . . . . . . . 171 1 78 . 1 1 109 109 MET HE2 H 1 1.96 . . 1 . . . . . . . . 171 1 79 . 1 1 109 109 MET HE3 H 1 1.96 . . 1 . . . . . . . . 171 1 80 . 1 1 110 110 PHE HD1 H 1 6.56 . . 1 . . . . . . . . 171 1 81 . 1 1 110 110 PHE HD2 H 1 6.56 . . 1 . . . . . . . . 171 1 82 . 1 1 110 110 PHE HE1 H 1 7 . . 3 . . . . . . . . 171 1 83 . 1 1 110 110 PHE HE2 H 1 7.04 . . 3 . . . . . . . . 171 1 84 . 1 1 111 111 PHE HD1 H 1 6.56 . . 1 . . . . . . . . 171 1 85 . 1 1 111 111 PHE HD2 H 1 6.56 . . 1 . . . . . . . . 171 1 86 . 1 1 111 111 PHE HE1 H 1 7 . . 3 . . . . . . . . 171 1 87 . 1 1 111 111 PHE HE2 H 1 7.04 . . 3 . . . . . . . . 171 1 88 . 1 1 112 112 CYS HB2 H 1 3.4 . . 1 . . . . . . . . 171 1 89 . 1 1 112 112 CYS HB3 H 1 3.4 . . 1 . . . . . . . . 171 1 90 . 1 1 114 114 PHE HD1 H 1 6.55 . . 1 . . . . . . . . 171 1 91 . 1 1 114 114 PHE HD2 H 1 6.55 . . 1 . . . . . . . . 171 1 92 . 1 1 114 114 PHE HE1 H 1 7.37 . . 1 . . . . . . . . 171 1 93 . 1 1 114 114 PHE HE2 H 1 7.37 . . 1 . . . . . . . . 171 1 94 . 1 1 114 114 PHE HZ H 1 7.06 . . 1 . . . . . . . . 171 1 95 . 1 1 125 125 LEU HG H 1 1.44 . . 1 . . . . . . . . 171 1 96 . 1 1 125 125 LEU HD11 H 1 .74 . . 1 . . . . . . . . 171 1 97 . 1 1 125 125 LEU HD12 H 1 .74 . . 1 . . . . . . . . 171 1 98 . 1 1 125 125 LEU HD13 H 1 .74 . . 1 . . . . . . . . 171 1 99 . 1 1 125 125 LEU HD21 H 1 .74 . . 1 . . . . . . . . 171 1 100 . 1 1 125 125 LEU HD22 H 1 .74 . . 1 . . . . . . . . 171 1 101 . 1 1 125 125 LEU HD23 H 1 .74 . . 1 . . . . . . . . 171 1 stop_ save_