data_180 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 180 _Entry.Title ; NMR studies of the conformations of leghemoglobins from soybean and lupin ; _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 Surinder Narula . S. . 180 2 Claudio Dalvit . . . 180 3 Cyril Appleby . A. . 180 4 Peter Wright . E. . 180 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 180 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 143 180 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' 180 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 180 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 180 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 180 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 180 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Narula, Surinder S., Dalvit, Claudio, Appleby, Cyril A., Wright, Peter E., "NMR studies of the conformations of leghemoglobins from soybean and lupin," Eur. J. Biochem. 178, 419-435 (1988). ; _Citation.Title 'NMR studies of the conformations of leghemoglobins from soybean and lupin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 178 _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 419 _Citation.Page_last 435 _Citation.Year 1988 _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 Surinder Narula . S. . 180 1 2 Claudio Dalvit . . . 180 1 3 Cyril Appleby . A. . 180 1 4 Peter Wright . E. . 180 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_leghemoglobin_I _Assembly.Sf_category assembly _Assembly.Sf_framecode system_leghemoglobin_I _Assembly.Entry_ID 180 _Assembly.ID 1 _Assembly.Name 'leghemoglobin I' _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 'leghemoglobin I' 1 $leghemoglobin_I . . . . . . . . . 180 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'leghemoglobin I' system 180 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_leghemoglobin_I _Entity.Sf_category entity _Entity.Sf_framecode leghemoglobin_I _Entity.Entry_ID 180 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'leghemoglobin I' _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 ; XXLXXXXXXXVXXXFXXFXX XIXXXXHXFFXXVXXXXXXX XXXFXFXXXXXXXXXXXXXX XXHXXXVFXLXXXXXXXXXX XXXXXXXXXXXXLXXVHXXX XVXXXHFXXVXXXIXXXIXX XXXXXWXXXXXXXWXXXXXX XXXXIXXXM ; _Entity.Polymer_seq_one_letter_code ; XXLXXXXXXXVXXXFXXFXX XIXXXXHXFFXXVXXXXXXX XXXFXFXXXXXXXXXXXXXX XXHXXXVFXLXXXXXXXXXX XXXXXXXXXXXXLXXVHXXX XVXXXHFXXVXXXIXXXIXX XXXXXWXXXXXXXWXXXXXX XXXXIXXXM ; _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 149 _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 2008-08-19 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'leghemoglobin I' common 180 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 . 180 1 2 . X . 180 1 3 . LEU . 180 1 4 . X . 180 1 5 . X . 180 1 6 . X . 180 1 7 . X . 180 1 8 . X . 180 1 9 . X . 180 1 10 . X . 180 1 11 . VAL . 180 1 12 . X . 180 1 13 . X . 180 1 14 . X . 180 1 15 . PHE . 180 1 16 . X . 180 1 17 . X . 180 1 18 . PHE . 180 1 19 . X . 180 1 20 . X . 180 1 21 . X . 180 1 22 . ILE . 180 1 23 . X . 180 1 24 . X . 180 1 25 . X . 180 1 26 . X . 180 1 27 . HIS . 180 1 28 . X . 180 1 29 . PHE . 180 1 30 . PHE . 180 1 31 . X . 180 1 32 . X . 180 1 33 . VAL . 180 1 34 . X . 180 1 35 . X . 180 1 36 . X . 180 1 37 . X . 180 1 38 . X . 180 1 39 . X . 180 1 40 . X . 180 1 41 . X . 180 1 42 . X . 180 1 43 . X . 180 1 44 . PHE . 180 1 45 . X . 180 1 46 . PHE . 180 1 47 . X . 180 1 48 . X . 180 1 49 . X . 180 1 50 . X . 180 1 51 . X . 180 1 52 . X . 180 1 53 . X . 180 1 54 . X . 180 1 55 . X . 180 1 56 . X . 180 1 57 . X . 180 1 58 . X . 180 1 59 . X . 180 1 60 . X . 180 1 61 . X . 180 1 62 . X . 180 1 63 . HIS . 180 1 64 . X . 180 1 65 . X . 180 1 66 . X . 180 1 67 . VAL . 180 1 68 . PHE . 180 1 69 . X . 180 1 70 . LEU . 180 1 71 . X . 180 1 72 . X . 180 1 73 . X . 180 1 74 . X . 180 1 75 . X . 180 1 76 . X . 180 1 77 . X . 180 1 78 . X . 180 1 79 . X . 180 1 80 . X . 180 1 81 . X . 180 1 82 . X . 180 1 83 . X . 180 1 84 . X . 180 1 85 . X . 180 1 86 . X . 180 1 87 . X . 180 1 88 . X . 180 1 89 . X . 180 1 90 . X . 180 1 91 . X . 180 1 92 . X . 180 1 93 . LEU . 180 1 94 . X . 180 1 95 . X . 180 1 96 . VAL . 180 1 97 . HIS . 180 1 98 . X . 180 1 99 . X . 180 1 100 . X . 180 1 101 . X . 180 1 102 . VAL . 180 1 103 . X . 180 1 104 . X . 180 1 105 . X . 180 1 106 . HIS . 180 1 107 . PHE . 180 1 108 . X . 180 1 109 . X . 180 1 110 . VAL . 180 1 111 . X . 180 1 112 . X . 180 1 113 . X . 180 1 114 . ILE . 180 1 115 . X . 180 1 116 . X . 180 1 117 . X . 180 1 118 . ILE . 180 1 119 . X . 180 1 120 . X . 180 1 121 . X . 180 1 122 . X . 180 1 123 . X . 180 1 124 . X . 180 1 125 . X . 180 1 126 . TRP . 180 1 127 . X . 180 1 128 . X . 180 1 129 . X . 180 1 130 . X . 180 1 131 . X . 180 1 132 . X . 180 1 133 . X . 180 1 134 . TRP . 180 1 135 . X . 180 1 136 . X . 180 1 137 . X . 180 1 138 . X . 180 1 139 . X . 180 1 140 . X . 180 1 141 . X . 180 1 142 . X . 180 1 143 . X . 180 1 144 . X . 180 1 145 . ILE . 180 1 146 . X . 180 1 147 . X . 180 1 148 . X . 180 1 149 . MET . 180 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 1 180 1 . X 2 2 180 1 . LEU 3 3 180 1 . X 4 4 180 1 . X 5 5 180 1 . X 6 6 180 1 . X 7 7 180 1 . X 8 8 180 1 . X 9 9 180 1 . X 10 10 180 1 . VAL 11 11 180 1 . X 12 12 180 1 . X 13 13 180 1 . X 14 14 180 1 . PHE 15 15 180 1 . X 16 16 180 1 . X 17 17 180 1 . PHE 18 18 180 1 . X 19 19 180 1 . X 20 20 180 1 . X 21 21 180 1 . ILE 22 22 180 1 . X 23 23 180 1 . X 24 24 180 1 . X 25 25 180 1 . X 26 26 180 1 . HIS 27 27 180 1 . X 28 28 180 1 . PHE 29 29 180 1 . PHE 30 30 180 1 . X 31 31 180 1 . X 32 32 180 1 . VAL 33 33 180 1 . X 34 34 180 1 . X 35 35 180 1 . X 36 36 180 1 . X 37 37 180 1 . X 38 38 180 1 . X 39 39 180 1 . X 40 40 180 1 . X 41 41 180 1 . X 42 42 180 1 . X 43 43 180 1 . PHE 44 44 180 1 . X 45 45 180 1 . PHE 46 46 180 1 . X 47 47 180 1 . X 48 48 180 1 . X 49 49 180 1 . X 50 50 180 1 . X 51 51 180 1 . X 52 52 180 1 . X 53 53 180 1 . X 54 54 180 1 . X 55 55 180 1 . X 56 56 180 1 . X 57 57 180 1 . X 58 58 180 1 . X 59 59 180 1 . X 60 60 180 1 . X 61 61 180 1 . X 62 62 180 1 . HIS 63 63 180 1 . X 64 64 180 1 . X 65 65 180 1 . X 66 66 180 1 . VAL 67 67 180 1 . PHE 68 68 180 1 . X 69 69 180 1 . LEU 70 70 180 1 . X 71 71 180 1 . X 72 72 180 1 . X 73 73 180 1 . X 74 74 180 1 . X 75 75 180 1 . X 76 76 180 1 . X 77 77 180 1 . X 78 78 180 1 . X 79 79 180 1 . X 80 80 180 1 . X 81 81 180 1 . X 82 82 180 1 . X 83 83 180 1 . X 84 84 180 1 . X 85 85 180 1 . X 86 86 180 1 . X 87 87 180 1 . X 88 88 180 1 . X 89 89 180 1 . X 90 90 180 1 . X 91 91 180 1 . X 92 92 180 1 . LEU 93 93 180 1 . X 94 94 180 1 . X 95 95 180 1 . VAL 96 96 180 1 . HIS 97 97 180 1 . X 98 98 180 1 . X 99 99 180 1 . X 100 100 180 1 . X 101 101 180 1 . VAL 102 102 180 1 . X 103 103 180 1 . X 104 104 180 1 . X 105 105 180 1 . HIS 106 106 180 1 . PHE 107 107 180 1 . X 108 108 180 1 . X 109 109 180 1 . VAL 110 110 180 1 . X 111 111 180 1 . X 112 112 180 1 . X 113 113 180 1 . ILE 114 114 180 1 . X 115 115 180 1 . X 116 116 180 1 . X 117 117 180 1 . ILE 118 118 180 1 . X 119 119 180 1 . X 120 120 180 1 . X 121 121 180 1 . X 122 122 180 1 . X 123 123 180 1 . X 124 124 180 1 . X 125 125 180 1 . TRP 126 126 180 1 . X 127 127 180 1 . X 128 128 180 1 . X 129 129 180 1 . X 130 130 180 1 . X 131 131 180 1 . X 132 132 180 1 . X 133 133 180 1 . TRP 134 134 180 1 . X 135 135 180 1 . X 136 136 180 1 . X 137 137 180 1 . X 138 138 180 1 . X 139 139 180 1 . X 140 140 180 1 . X 141 141 180 1 . X 142 142 180 1 . X 143 143 180 1 . X 144 144 180 1 . ILE 145 145 180 1 . X 146 146 180 1 . X 147 147 180 1 . X 148 148 180 1 . MET 149 149 180 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 180 _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 $leghemoglobin_I . 3847 organism . 'Glycine max' soybean . . Eukaryota Viridiplantae Glycine max . . . . . . . . . . . . . . . . . . . . . 180 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 180 _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 $leghemoglobin_I . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 180 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 180 _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 180 _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 5.2 . na 180 1 temperature 298 . K 180 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 180 _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 180 _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' . . 180 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 180 _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 . . . . . . . . . . . . . . . . 180 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 180 _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 . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 180 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 180 _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 . 180 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 11 11 VAL HB H 1 1.89 . . 1 . . . . . . . . 180 1 2 . 1 1 11 11 VAL HG11 H 1 .11 . . 1 . . . . . . . . 180 1 3 . 1 1 11 11 VAL HG12 H 1 .11 . . 1 . . . . . . . . 180 1 4 . 1 1 11 11 VAL HG13 H 1 .11 . . 1 . . . . . . . . 180 1 5 . 1 1 11 11 VAL HG21 H 1 .28 . . 1 . . . . . . . . 180 1 6 . 1 1 11 11 VAL HG22 H 1 .28 . . 1 . . . . . . . . 180 1 7 . 1 1 11 11 VAL HG23 H 1 .28 . . 1 . . . . . . . . 180 1 8 . 1 1 18 18 PHE HD1 H 1 6.39 . . 1 . . . . . . . . 180 1 9 . 1 1 18 18 PHE HD2 H 1 6.39 . . 1 . . . . . . . . 180 1 10 . 1 1 18 18 PHE HE1 H 1 5.83 . . 3 . . . . . . . . 180 1 11 . 1 1 18 18 PHE HE2 H 1 5.71 . . 3 . . . . . . . . 180 1 12 . 1 1 18 18 PHE HZ H 1 6.53 . . 1 . . . . . . . . 180 1 13 . 1 1 29 29 PHE HD1 H 1 6.32 . . 1 . . . . . . . . 180 1 14 . 1 1 29 29 PHE HD2 H 1 6.32 . . 1 . . . . . . . . 180 1 15 . 1 1 29 29 PHE HE1 H 1 5.92 . . 1 . . . . . . . . 180 1 16 . 1 1 29 29 PHE HE2 H 1 5.92 . . 1 . . . . . . . . 180 1 17 . 1 1 29 29 PHE HZ H 1 5.56 . . 1 . . . . . . . . 180 1 18 . 1 1 30 30 PHE HD1 H 1 6.71 . . 1 . . . . . . . . 180 1 19 . 1 1 30 30 PHE HD2 H 1 6.71 . . 1 . . . . . . . . 180 1 20 . 1 1 30 30 PHE HE1 H 1 6.11 . . 1 . . . . . . . . 180 1 21 . 1 1 30 30 PHE HE2 H 1 6.11 . . 1 . . . . . . . . 180 1 22 . 1 1 30 30 PHE HZ H 1 6.89 . . 1 . . . . . . . . 180 1 23 . 1 1 33 33 VAL HA H 1 2.91 . . 1 . . . . . . . . 180 1 24 . 1 1 33 33 VAL HB H 1 1.47 . . 1 . . . . . . . . 180 1 25 . 1 1 33 33 VAL HG11 H 1 .4 . . 1 . . . . . . . . 180 1 26 . 1 1 33 33 VAL HG12 H 1 .4 . . 1 . . . . . . . . 180 1 27 . 1 1 33 33 VAL HG13 H 1 .4 . . 1 . . . . . . . . 180 1 28 . 1 1 33 33 VAL HG21 H 1 -.46 . . 1 . . . . . . . . 180 1 29 . 1 1 33 33 VAL HG22 H 1 -.46 . . 1 . . . . . . . . 180 1 30 . 1 1 33 33 VAL HG23 H 1 -.46 . . 1 . . . . . . . . 180 1 31 . 1 1 44 44 PHE HD1 H 1 6.91 . . 1 . . . . . . . . 180 1 32 . 1 1 44 44 PHE HD2 H 1 6.91 . . 1 . . . . . . . . 180 1 33 . 1 1 44 44 PHE HE1 H 1 6.04 . . 1 . . . . . . . . 180 1 34 . 1 1 44 44 PHE HE2 H 1 6.04 . . 1 . . . . . . . . 180 1 35 . 1 1 44 44 PHE HZ H 1 6.1 . . 1 . . . . . . . . 180 1 36 . 1 1 46 46 PHE HD1 H 1 6.83 . . 1 . . . . . . . . 180 1 37 . 1 1 46 46 PHE HD2 H 1 6.83 . . 1 . . . . . . . . 180 1 38 . 1 1 46 46 PHE HE1 H 1 6.28 . . 1 . . . . . . . . 180 1 39 . 1 1 46 46 PHE HE2 H 1 6.28 . . 1 . . . . . . . . 180 1 40 . 1 1 46 46 PHE HZ H 1 6.6 . . 1 . . . . . . . . 180 1 41 . 1 1 63 63 HIS HD2 H 1 7.23 . . 1 . . . . . . . . 180 1 42 . 1 1 63 63 HIS HE1 H 1 5.77 . . 1 . . . . . . . . 180 1 43 . 1 1 67 67 VAL H H 1 7.58 . . 1 . . . . . . . . 180 1 44 . 1 1 67 67 VAL HA H 1 3.53 . . 1 . . . . . . . . 180 1 45 . 1 1 67 67 VAL HB H 1 1.17 . . 1 . . . . . . . . 180 1 46 . 1 1 67 67 VAL HG11 H 1 -1.5 . . 1 . . . . . . . . 180 1 47 . 1 1 67 67 VAL HG12 H 1 -1.5 . . 1 . . . . . . . . 180 1 48 . 1 1 67 67 VAL HG13 H 1 -1.5 . . 1 . . . . . . . . 180 1 49 . 1 1 67 67 VAL HG21 H 1 -.59 . . 1 . . . . . . . . 180 1 50 . 1 1 67 67 VAL HG22 H 1 -.59 . . 1 . . . . . . . . 180 1 51 . 1 1 67 67 VAL HG23 H 1 -.59 . . 1 . . . . . . . . 180 1 52 . 1 1 68 68 PHE HD1 H 1 6.52 . . 1 . . . . . . . . 180 1 53 . 1 1 68 68 PHE HD2 H 1 6.52 . . 1 . . . . . . . . 180 1 54 . 1 1 68 68 PHE HE1 H 1 5.6 . . 1 . . . . . . . . 180 1 55 . 1 1 68 68 PHE HE2 H 1 5.6 . . 1 . . . . . . . . 180 1 56 . 1 1 68 68 PHE HZ H 1 6.45 . . 1 . . . . . . . . 180 1 57 . 1 1 70 70 LEU HG H 1 2.28 . . 1 . . . . . . . . 180 1 58 . 1 1 70 70 LEU HD11 H 1 1.35 . . 1 . . . . . . . . 180 1 59 . 1 1 70 70 LEU HD12 H 1 1.35 . . 1 . . . . . . . . 180 1 60 . 1 1 70 70 LEU HD13 H 1 1.35 . . 1 . . . . . . . . 180 1 61 . 1 1 70 70 LEU HD21 H 1 1.55 . . 1 . . . . . . . . 180 1 62 . 1 1 70 70 LEU HD22 H 1 1.55 . . 1 . . . . . . . . 180 1 63 . 1 1 70 70 LEU HD23 H 1 1.55 . . 1 . . . . . . . . 180 1 64 . 1 1 93 93 LEU HG H 1 1.4 . . 1 . . . . . . . . 180 1 65 . 1 1 93 93 LEU HD11 H 1 .38 . . 1 . . . . . . . . 180 1 66 . 1 1 93 93 LEU HD12 H 1 .38 . . 1 . . . . . . . . 180 1 67 . 1 1 93 93 LEU HD13 H 1 .38 . . 1 . . . . . . . . 180 1 68 . 1 1 93 93 LEU HD21 H 1 .57 . . 1 . . . . . . . . 180 1 69 . 1 1 93 93 LEU HD22 H 1 .57 . . 1 . . . . . . . . 180 1 70 . 1 1 93 93 LEU HD23 H 1 .57 . . 1 . . . . . . . . 180 1 71 . 1 1 96 96 VAL HA H 1 3.28 . . 1 . . . . . . . . 180 1 72 . 1 1 96 96 VAL HB H 1 .98 . . 1 . . . . . . . . 180 1 73 . 1 1 96 96 VAL HG11 H 1 .01 . . 1 . . . . . . . . 180 1 74 . 1 1 96 96 VAL HG12 H 1 .01 . . 1 . . . . . . . . 180 1 75 . 1 1 96 96 VAL HG13 H 1 .01 . . 1 . . . . . . . . 180 1 76 . 1 1 96 96 VAL HG21 H 1 .84 . . 1 . . . . . . . . 180 1 77 . 1 1 96 96 VAL HG22 H 1 .84 . . 1 . . . . . . . . 180 1 78 . 1 1 96 96 VAL HG23 H 1 .84 . . 1 . . . . . . . . 180 1 79 . 1 1 97 97 HIS HD1 H 1 9.29 . . 1 . . . . . . . . 180 1 80 . 1 1 97 97 HIS HD2 H 1 .48 . . 1 . . . . . . . . 180 1 81 . 1 1 97 97 HIS HE1 H 1 1.39 . . 1 . . . . . . . . 180 1 82 . 1 1 102 102 VAL HB H 1 1.16 . . 1 . . . . . . . . 180 1 83 . 1 1 102 102 VAL HG11 H 1 .48 . . 1 . . . . . . . . 180 1 84 . 1 1 102 102 VAL HG12 H 1 .48 . . 1 . . . . . . . . 180 1 85 . 1 1 102 102 VAL HG13 H 1 .48 . . 1 . . . . . . . . 180 1 86 . 1 1 102 102 VAL HG21 H 1 .51 . . 1 . . . . . . . . 180 1 87 . 1 1 102 102 VAL HG22 H 1 .51 . . 1 . . . . . . . . 180 1 88 . 1 1 102 102 VAL HG23 H 1 .51 . . 1 . . . . . . . . 180 1 89 . 1 1 106 106 HIS HB2 H 1 4.13 . . 1 . . . . . . . . 180 1 90 . 1 1 106 106 HIS HB3 H 1 4.13 . . 1 . . . . . . . . 180 1 91 . 1 1 106 106 HIS HD2 H 1 7.14 . . 1 . . . . . . . . 180 1 92 . 1 1 106 106 HIS HE1 H 1 7.95 . . 1 . . . . . . . . 180 1 93 . 1 1 107 107 PHE HD1 H 1 8.13 . . 1 . . . . . . . . 180 1 94 . 1 1 107 107 PHE HD2 H 1 8.13 . . 1 . . . . . . . . 180 1 95 . 1 1 107 107 PHE HE1 H 1 7.07 . . 1 . . . . . . . . 180 1 96 . 1 1 107 107 PHE HE2 H 1 7.07 . . 1 . . . . . . . . 180 1 97 . 1 1 107 107 PHE HZ H 1 6.43 . . 1 . . . . . . . . 180 1 98 . 1 1 110 110 VAL HA H 1 3.16 . . 1 . . . . . . . . 180 1 99 . 1 1 110 110 VAL HB H 1 2.51 . . 1 . . . . . . . . 180 1 100 . 1 1 110 110 VAL HG11 H 1 .2 . . 1 . . . . . . . . 180 1 101 . 1 1 110 110 VAL HG12 H 1 .2 . . 1 . . . . . . . . 180 1 102 . 1 1 110 110 VAL HG13 H 1 .2 . . 1 . . . . . . . . 180 1 103 . 1 1 110 110 VAL HG21 H 1 .38 . . 1 . . . . . . . . 180 1 104 . 1 1 110 110 VAL HG22 H 1 .38 . . 1 . . . . . . . . 180 1 105 . 1 1 110 110 VAL HG23 H 1 .38 . . 1 . . . . . . . . 180 1 106 . 1 1 114 114 ILE HA H 1 3.41 . . 1 . . . . . . . . 180 1 107 . 1 1 114 114 ILE HB H 1 1.69 . . 1 . . . . . . . . 180 1 108 . 1 1 114 114 ILE HG12 H 1 .45 . . 2 . . . . . . . . 180 1 109 . 1 1 114 114 ILE HG13 H 1 1.31 . . 2 . . . . . . . . 180 1 110 . 1 1 114 114 ILE HG21 H 1 .2 . . 1 . . . . . . . . 180 1 111 . 1 1 114 114 ILE HG22 H 1 .2 . . 1 . . . . . . . . 180 1 112 . 1 1 114 114 ILE HG23 H 1 .2 . . 1 . . . . . . . . 180 1 113 . 1 1 114 114 ILE HD11 H 1 .18 . . 1 . . . . . . . . 180 1 114 . 1 1 114 114 ILE HD12 H 1 .18 . . 1 . . . . . . . . 180 1 115 . 1 1 114 114 ILE HD13 H 1 .18 . . 1 . . . . . . . . 180 1 116 . 1 1 118 118 ILE HG12 H 1 .37 . . 2 . . . . . . . . 180 1 117 . 1 1 118 118 ILE HG13 H 1 1.14 . . 2 . . . . . . . . 180 1 118 . 1 1 118 118 ILE HD11 H 1 .08 . . 1 . . . . . . . . 180 1 119 . 1 1 118 118 ILE HD12 H 1 .08 . . 1 . . . . . . . . 180 1 120 . 1 1 118 118 ILE HD13 H 1 .08 . . 1 . . . . . . . . 180 1 121 . 1 1 126 126 TRP HE3 H 1 7.38 . . 1 . . . . . . . . 180 1 122 . 1 1 126 126 TRP HZ2 H 1 7.36 . . 1 . . . . . . . . 180 1 123 . 1 1 126 126 TRP HZ3 H 1 6.99 . . 1 . . . . . . . . 180 1 124 . 1 1 126 126 TRP HH2 H 1 7.22 . . 1 . . . . . . . . 180 1 125 . 1 1 134 134 TRP HD1 H 1 7.36 . . 1 . . . . . . . . 180 1 126 . 1 1 134 134 TRP HE1 H 1 10.25 . . 1 . . . . . . . . 180 1 127 . 1 1 134 134 TRP HE3 H 1 7.42 . . 1 . . . . . . . . 180 1 128 . 1 1 134 134 TRP HZ2 H 1 7.7 . . 1 . . . . . . . . 180 1 129 . 1 1 134 134 TRP HZ3 H 1 6.89 . . 1 . . . . . . . . 180 1 130 . 1 1 134 134 TRP HH2 H 1 7.17 . . 1 . . . . . . . . 180 1 131 . 1 1 145 145 ILE HA H 1 3 . . 1 . . . . . . . . 180 1 132 . 1 1 145 145 ILE HB H 1 1.38 . . 1 . . . . . . . . 180 1 133 . 1 1 145 145 ILE HG12 H 1 .41 . . 2 . . . . . . . . 180 1 134 . 1 1 145 145 ILE HG13 H 1 1.47 . . 2 . . . . . . . . 180 1 135 . 1 1 145 145 ILE HG21 H 1 -.42 . . 1 . . . . . . . . 180 1 136 . 1 1 145 145 ILE HG22 H 1 -.42 . . 1 . . . . . . . . 180 1 137 . 1 1 145 145 ILE HG23 H 1 -.42 . . 1 . . . . . . . . 180 1 138 . 1 1 145 145 ILE HD11 H 1 .2 . . 1 . . . . . . . . 180 1 139 . 1 1 145 145 ILE HD12 H 1 .2 . . 1 . . . . . . . . 180 1 140 . 1 1 145 145 ILE HD13 H 1 .2 . . 1 . . . . . . . . 180 1 141 . 1 1 149 149 MET HE1 H 1 1.59 . . 1 . . . . . . . . 180 1 142 . 1 1 149 149 MET HE2 H 1 1.59 . . 1 . . . . . . . . 180 1 143 . 1 1 149 149 MET HE3 H 1 1.59 . . 1 . . . . . . . . 180 1 stop_ save_