data_508 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 508 _Entry.Title ; Assignment of the 13C-NMR Spectra of Virgin and Reactive-Site Modified Turkey Ovomucoid Third Domain ; _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 Andrew Robertson . D. . 508 2 Gyung Rhyu . Ihm . 508 3 William Westler . M. . 508 4 John Markley . L. . 508 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 508 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 37 508 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 5 . . 2010-06-11 . revision BMRB 'Conmplete natural source information' 508 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 508 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 508 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 508 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 508 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 508 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Robertson, Andrew D., Rhyu, Gyung Ihm, Westler, William M., Markley, John L., "Assignment of the 13C-NMR Spectra of Virgin and Reactive-Site Modified Turkey Ovomucoid Third Domain," Biopolymers 29, 461-467 (1990). ; _Citation.Title ; Assignment of the 13C-NMR Spectra of Virgin and Reactive-Site Modified Turkey Ovomucoid Third Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume 29 _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 461 _Citation.Page_last 467 _Citation.Year 1990 _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 Andrew Robertson . D. . 508 1 2 Gyung Rhyu . Ihm . 508 1 3 William Westler . M. . 508 1 4 John Markley . L. . 508 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ovomucoid_third_domain _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ovomucoid_third_domain _Assembly.Entry_ID 508 _Assembly.ID 1 _Assembly.Name 'ovomucoid third domain' _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 'ovomucoid third domain' 1 $ovomucoid_third_domain . . . . . . . . . 508 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ovomucoid third domain' system 508 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ovomucoid_third_domain _Entity.Sf_category entity _Entity.Sf_framecode ovomucoid_third_domain _Entity.Entry_ID 508 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'ovomucoid third domain' _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 LAAVSVDCSEYPKPACTL _Entity.Polymer_seq_one_letter_code LAAVSVDCSEYPKPACTL _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 18 _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 . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4068 . OMTKY3 . . . . . 100.00 56 100.00 100.00 9.83e-03 . . . . 508 1 2 no BMRB 42 . "ovomucoid third domain" . . . . . 100.00 56 100.00 100.00 9.83e-03 . . . . 508 1 3 no BMRB 44 . "ovomucoid third domain" . . . . . 100.00 18 100.00 100.00 1.32e-02 . . . . 508 1 4 no BMRB 4864 . OMTKY3 . . . . . 100.00 56 100.00 100.00 9.83e-03 . . . . 508 1 5 no BMRB 507 . "ovomucoid third domain" . . . . . 100.00 56 100.00 100.00 9.83e-03 . . . . 508 1 6 no BMRB 5411 . OMTKY3 . . . . . 72.22 51 100.00 100.00 5.53e+00 . . . . 508 1 7 no BMRB 5413 . OMTKY3 . . . . . 72.22 51 100.00 100.00 5.02e+00 . . . . 508 1 8 no BMRB 5414 . OMTKY3 . . . . . 72.22 51 100.00 100.00 5.21e+00 . . . . 508 1 9 no BMRB 5415 . OMTKY3 . . . . . 72.22 51 100.00 100.00 5.47e+00 . . . . 508 1 10 no BMRB 5416 . OMTKY3 . . . . . 72.22 51 100.00 100.00 5.37e+00 . . . . 508 1 11 no BMRB 5417 . OMTKY3 . . . . . 72.22 51 100.00 100.00 5.86e+00 . . . . 508 1 12 no BMRB 5418 . OMTKY3 . . . . . 72.22 51 100.00 100.00 5.69e+00 . . . . 508 1 13 no BMRB 5419 . OMTKY3 . . . . . 72.22 51 100.00 100.00 5.53e+00 . . . . 508 1 14 no BMRB 5421 . OMTKY3 . . . . . 72.22 51 100.00 100.00 5.69e+00 . . . . 508 1 15 no BMRB 5422 . OMTKY3 . . . . . 72.22 51 100.00 100.00 5.32e+00 . . . . 508 1 16 no BMRB 5423 . OMTKY3 . . . . . 72.22 51 100.00 100.00 5.42e+00 . . . . 508 1 17 no BMRB 5448 . OMTKY3 . . . . . 72.22 51 100.00 100.00 5.53e+00 . . . . 508 1 18 no BMRB 5518 . OMTKY3 . . . . . 100.00 56 100.00 100.00 9.83e-03 . . . . 508 1 19 no BMRB 5519 . OMIPF3 . . . . . 100.00 56 100.00 100.00 9.16e-03 . . . . 508 1 20 no PDB 1CHO . "Crystal And Molecular Structures Of The Complex Of Alpha- Chymotrypsin With Its Inhibitor Turkey Ovomucoid Third Domain At 1.8 " . . . . . 100.00 56 100.00 100.00 9.83e-03 . . . . 508 1 21 no PDB 1OMT . "Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Standard Noesy Analysi" . . . . . 100.00 56 100.00 100.00 9.83e-03 . . . . 508 1 22 no PDB 1OMU . "Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Refined Model Using Ne" . . . . . 100.00 56 100.00 100.00 9.83e-03 . . . . 508 1 23 no PDB 1OVO . "Crystallographic Refinement Of Japanese Quail Ovomucoid, A Kazal-Type Inhibitor, And Model Building Studies Of Complexes With S" . . . . . 88.89 56 100.00 100.00 2.07e-01 . . . . 508 1 24 no PDB 1PPF . "X-Ray Crystal Structure Of The Complex Of Human Leukocyte Elastase (Pmn Elastase) And The Third Domain Of The Turkey Ovomucoid " . . . . . 100.00 56 100.00 100.00 9.83e-03 . . . . 508 1 25 no PDB 1R0R . "1.1 Angstrom Resolution Structure Of The Complex Between The Protein Inhibitor, Omtky3, And The Serine Protease, Subtilisin Car" . . . . . 72.22 51 100.00 100.00 5.53e+00 . . . . 508 1 26 no PDB 1SGR . "Leu 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B" . . . . . 72.22 51 100.00 100.00 5.53e+00 . . . . 508 1 27 no PDB 1TUR . "Solution Structure Of Turkey Ovomucoid Third Domain As Determined From Nuclear Magnetic Resonance Data" . . . . . 100.00 56 100.00 100.00 9.83e-03 . . . . 508 1 28 no PDB 1TUS . "Solution Structure Of Reactive-Site Hydrolyzed Turkey Ovomucoid Third Domain By Nuclear Magnetic Resonance And Distance Geometr" . . . . . 100.00 56 100.00 100.00 9.83e-03 . . . . 508 1 29 no PDB 1YU6 . "Crystal Structure Of The Subtilisin Carlsberg:omtky3 Complex" . . . . . 100.00 185 100.00 100.00 2.61e-02 . . . . 508 1 30 no PDB 2GKR . "Crystal Structure Of The N-Terminally Truncated Omtky3- Del(1-5)" . . . . . 72.22 51 100.00 100.00 5.53e+00 . . . . 508 1 31 no PDB 2GKT . "Crystal Structure Of The P14'-Ala32 Variant Of The N- Terminally Truncated Omtky3-Del(1-5)" . . . . . 72.22 51 100.00 100.00 5.58e+00 . . . . 508 1 32 no PDB 2GKV . "Crystal Structure Of The Sgpb:p14'-Ala32 Omtky3-Del(1-5) Complex" . . . . . 72.22 51 100.00 100.00 5.58e+00 . . . . 508 1 33 no PDB 3OVO . "Refined X-Ray Crystal Structures Of The Reactive Site Modified Ovomucoid Inhibitor Third Domains From Silver Pheasant (Omsvp3(A" . . . . . 88.89 56 100.00 100.00 2.07e-01 . . . . 508 1 34 no PDB 3SGB . "Structure Of The Complex Of Streptomyces Griseus Protease B And The Third Domain Of The Turkey Ovomucoid Inhibitor At 1.8 Angst" . . . . . 100.00 56 100.00 100.00 9.83e-03 . . . . 508 1 35 no REF XP_003210408 . "PREDICTED: ovomucoid isoform X1 [Meleagris gallopavo]" . . . . . 100.00 209 100.00 100.00 3.23e-02 . . . . 508 1 36 no SP P01003 . "RecName: Full=Ovomucoid [Coturnix japonica]" . . . . . 88.89 186 100.00 100.00 4.90e-01 . . . . 508 1 37 no SP P05609 . "RecName: Full=Ovomucoid, partial [Pavo cristatus]" . . . . . 100.00 56 100.00 100.00 9.16e-03 . . . . 508 1 38 no SP P52245 . "RecName: Full=Ovomucoid, partial [Crossoptilon crossoptilon]" . . . . . 100.00 56 100.00 100.00 9.83e-03 . . . . 508 1 39 no SP P52263 . "RecName: Full=Ovomucoid, partial [Pavo muticus]" . . . . . 88.89 54 100.00 100.00 1.23e-01 . . . . 508 1 40 no SP P68390 . "RecName: Full=Ovomucoid [Meleagris gallopavo]" . . . . . 100.00 185 100.00 100.00 2.61e-02 . . . . 508 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ovomucoid third domain' common 508 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 . LEU . 508 1 2 . ALA . 508 1 3 . ALA . 508 1 4 . VAL . 508 1 5 . SER . 508 1 6 . VAL . 508 1 7 . ASP . 508 1 8 . CYS . 508 1 9 . SER . 508 1 10 . GLU . 508 1 11 . TYR . 508 1 12 . PRO . 508 1 13 . LYS . 508 1 14 . PRO . 508 1 15 . ALA . 508 1 16 . CYS . 508 1 17 . THR . 508 1 18 . LEU . 508 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 . LEU 1 1 508 1 . ALA 2 2 508 1 . ALA 3 3 508 1 . VAL 4 4 508 1 . SER 5 5 508 1 . VAL 6 6 508 1 . ASP 7 7 508 1 . CYS 8 8 508 1 . SER 9 9 508 1 . GLU 10 10 508 1 . TYR 11 11 508 1 . PRO 12 12 508 1 . LYS 13 13 508 1 . PRO 14 14 508 1 . ALA 15 15 508 1 . CYS 16 16 508 1 . THR 17 17 508 1 . LEU 18 18 508 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 508 _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 $ovomucoid_third_domain . 9103 organism . 'Meleagris gallopovo' turkey . . Eukaryota Metazoa Meleagris gallopovo . . . . 'egg white' . . . . . . . . . . . . . . . . 508 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 508 _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 $ovomucoid_third_domain . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 508 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 508 _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 508 _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 3.9 . na 508 1 temperature 303 . K 508 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 508 _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 508 _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' . . 508 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 508 _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 . . . . . . . . . . . . . . . . 508 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 508 _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 C . TMS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 508 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 508 _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 . 508 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 LEU CA C 13 53 . . 1 . . . . . . . . 508 1 2 . 1 1 1 1 LEU CD1 C 13 23 . . 2 . . . . . . . . 508 1 3 . 1 1 1 1 LEU CD2 C 13 22.4 . . 2 . . . . . . . . 508 1 4 . 1 1 2 2 ALA CA C 13 50.8 . . 1 . . . . . . . . 508 1 5 . 1 1 2 2 ALA CB C 13 17.8 . . 1 . . . . . . . . 508 1 6 . 1 1 3 3 ALA CA C 13 50.9 . . 1 . . . . . . . . 508 1 7 . 1 1 3 3 ALA CB C 13 17.8 . . 1 . . . . . . . . 508 1 8 . 1 1 4 4 VAL CA C 13 60.4 . . 1 . . . . . . . . 508 1 9 . 1 1 4 4 VAL CG1 C 13 20.1 . . 2 . . . . . . . . 508 1 10 . 1 1 4 4 VAL CG2 C 13 18.8 . . 2 . . . . . . . . 508 1 11 . 1 1 5 5 SER CA C 13 56.2 . . 1 . . . . . . . . 508 1 12 . 1 1 5 5 SER CB C 13 63 . . 1 . . . . . . . . 508 1 13 . 1 1 6 6 VAL CA C 13 60 . . 1 . . . . . . . . 508 1 14 . 1 1 6 6 VAL CG1 C 13 20.3 . . 2 . . . . . . . . 508 1 15 . 1 1 6 6 VAL CG2 C 13 20.6 . . 2 . . . . . . . . 508 1 16 . 1 1 7 7 ASP CA C 13 51.7 . . 1 . . . . . . . . 508 1 17 . 1 1 8 8 CYS CA C 13 50.6 . . 1 . . . . . . . . 508 1 18 . 1 1 9 9 SER CA C 13 59.6 . . 1 . . . . . . . . 508 1 19 . 1 1 9 9 SER CB C 13 61.6 . . 1 . . . . . . . . 508 1 20 . 1 1 10 10 GLU CA C 13 54.7 . . 1 . . . . . . . . 508 1 21 . 1 1 10 10 GLU CG C 13 32.6 . . 1 . . . . . . . . 508 1 22 . 1 1 11 11 TYR CA C 13 56.1 . . 1 . . . . . . . . 508 1 23 . 1 1 12 12 PRO CA C 13 61 . . 1 . . . . . . . . 508 1 24 . 1 1 12 12 PRO CD C 13 49.8 . . 1 . . . . . . . . 508 1 25 . 1 1 13 13 LYS CA C 13 51.6 . . 1 . . . . . . . . 508 1 26 . 1 1 13 13 LYS CE C 13 40.3 . . 1 . . . . . . . . 508 1 27 . 1 1 14 14 PRO CA C 13 62.8 . . 1 . . . . . . . . 508 1 28 . 1 1 14 14 PRO CD C 13 49.2 . . 1 . . . . . . . . 508 1 29 . 1 1 15 15 ALA CA C 13 50.3 . . 1 . . . . . . . . 508 1 30 . 1 1 15 15 ALA CB C 13 19 . . 1 . . . . . . . . 508 1 31 . 1 1 16 16 CYS CA C 13 52.1 . . 1 . . . . . . . . 508 1 32 . 1 1 17 17 THR CA C 13 60.3 . . 1 . . . . . . . . 508 1 33 . 1 1 17 17 THR CB C 13 68.4 . . 1 . . . . . . . . 508 1 34 . 1 1 17 17 THR CG2 C 13 19.9 . . 1 . . . . . . . . 508 1 35 . 1 1 18 18 LEU CA C 13 54.8 . . 1 . . . . . . . . 508 1 36 . 1 1 18 18 LEU CD1 C 13 22.3 . . 2 . . . . . . . . 508 1 37 . 1 1 18 18 LEU CD2 C 13 23.7 . . 2 . . . . . . . . 508 1 stop_ save_