data_107 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 107 _Entry.Title ; Conformational Studies by 1H Nuclear Magnetic Resonance of the Trypsin-Chymotrypsin Inhibitor B-III from Peanuts and Its Enzymatically Modified Derivative ; _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 Satoshi Koyama . . . 107 2 Yuji Kobayashi . . . 107 3 Shigemi Norioka . . . 107 4 Yoshimasa Kyogoku . . . 107 5 Tokuji Ikenaka . . . 107 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 107 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 9 107 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' 107 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 107 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 107 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 107 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 107 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Koyama, Satoshi, Kobayashi, Yuji, Norioka, Shigemi, Kyogoku, Yoshimasa, Ikenaka, Tokuji, "Conformational Studies by 1H Nuclear Magnetic Resonance of the Trypsin-Chymotrypsin Inhibitor B-III from Peanuts and Its Enzymatically Modified Derivative," Biochemistry 25, 8076-8082 (1986). ; _Citation.Title ; Conformational Studies by 1H Nuclear Magnetic Resonance of the Trypsin-Chymotrypsin Inhibitor B-III from Peanuts and Its Enzymatically Modified Derivative ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 25 _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 8076 _Citation.Page_last 8082 _Citation.Year 1986 _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 Satoshi Koyama . . . 107 1 2 Yuji Kobayashi . . . 107 1 3 Shigemi Norioka . . . 107 1 4 Yoshimasa Kyogoku . . . 107 1 5 Tokuji Ikenaka . . . 107 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_trypsin_inhibitor_B-III _Assembly.Sf_category assembly _Assembly.Sf_framecode system_trypsin_inhibitor_B-III _Assembly.Entry_ID 107 _Assembly.ID 1 _Assembly.Name 'trypsin inhibitor B-III' _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 'trypsin inhibitor B-III' 1 $trypsin_inhibitor_B-III . . . . . . . . . 107 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'trypsin inhibitor B-III' system 107 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_trypsin_inhibitor_B-III _Entity.Sf_category entity _Entity.Sf_framecode trypsin_inhibitor_B-III _Entity.Entry_ID 107 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'trypsin inhibitor B-III' _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 ; CCNGCLCDRRAPPYFECVCV DTFDHCPASCNSCVCTRSNP PQCRCTDKTQGRCPVTECRS ; _Entity.Polymer_seq_one_letter_code ; CCNGCLCDRRAPPYFECVCV DTFDHCPASCNSCVCTRSNP PQCRCTDKTQGRCPVTECRS ; _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 60 _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 2015-11-26 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 102 . "trypsin inhibitor B-III" . . . . . 85.00 51 100.00 100.00 4.59e-26 . . . . 107 1 2 no BMRB 103 . "trypsin inhibitor B-III" . . . . . 61.67 38 100.00 100.00 6.14e-16 . . . . 107 1 3 no BMRB 109 . "trypsin inhibitor A-II" . . . . . 100.00 70 100.00 100.00 7.38e-33 . . . . 107 1 4 no GB AAP93913 . "Bowman-Birk trypsin inhibitor [Arachis hypogaea]" . . . . . 100.00 80 100.00 100.00 2.17e-33 . . . . 107 1 5 no GB AAU21497 . "trypsin inhibitor [Arachis hypogaea]" . . . . . 100.00 80 100.00 100.00 2.17e-33 . . . . 107 1 6 no GB AAY59891 . "serine protease inhibitor [Arachis hypogaea]" . . . . . 100.00 107 98.33 100.00 6.71e-34 . . . . 107 1 7 no GB ABG85156 . "proteinase inhibitor [Arachis hypogaea]" . . . . . 100.00 64 100.00 100.00 2.07e-32 . . . . 107 1 8 no PRF 0903208A . "inhibitor,BIII trypsin chymotrypsin" . . . . . 100.00 61 100.00 100.00 2.01e-32 . . . . 107 1 9 no PRF 0908247A . "inhibitor AI,protease" . . . . . 100.00 67 100.00 100.00 1.08e-32 . . . . 107 1 10 no PRF 0908247B . "inhibitor AII,protease" . . . . . 100.00 70 100.00 100.00 7.38e-33 . . . . 107 1 11 no PRF 0908247C . "inhibitor BI,protease" . . . . . 100.00 63 100.00 100.00 2.09e-32 . . . . 107 1 12 no PRF 0908247E . "inhibitor BIII,protease" . . . . . 100.00 61 98.33 100.00 6.22e-32 . . . . 107 1 13 no SP P01066 . "RecName: Full=Bowman-Birk type proteinase inhibitor A-II; Contains: RecName: Full=Bowman-Birk type proteinase inhibitor A-I; Co" . . . . . 100.00 70 100.00 100.00 7.38e-33 . . . . 107 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'residues 2-61' variant 107 1 'trypsin inhibitor B-III' common 107 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CYS . 107 1 2 . CYS . 107 1 3 . ASN . 107 1 4 . GLY . 107 1 5 . CYS . 107 1 6 . LEU . 107 1 7 . CYS . 107 1 8 . ASP . 107 1 9 . ARG . 107 1 10 . ARG . 107 1 11 . ALA . 107 1 12 . PRO . 107 1 13 . PRO . 107 1 14 . TYR . 107 1 15 . PHE . 107 1 16 . GLU . 107 1 17 . CYS . 107 1 18 . VAL . 107 1 19 . CYS . 107 1 20 . VAL . 107 1 21 . ASP . 107 1 22 . THR . 107 1 23 . PHE . 107 1 24 . ASP . 107 1 25 . HIS . 107 1 26 . CYS . 107 1 27 . PRO . 107 1 28 . ALA . 107 1 29 . SER . 107 1 30 . CYS . 107 1 31 . ASN . 107 1 32 . SER . 107 1 33 . CYS . 107 1 34 . VAL . 107 1 35 . CYS . 107 1 36 . THR . 107 1 37 . ARG . 107 1 38 . SER . 107 1 39 . ASN . 107 1 40 . PRO . 107 1 41 . PRO . 107 1 42 . GLN . 107 1 43 . CYS . 107 1 44 . ARG . 107 1 45 . CYS . 107 1 46 . THR . 107 1 47 . ASP . 107 1 48 . LYS . 107 1 49 . THR . 107 1 50 . GLN . 107 1 51 . GLY . 107 1 52 . ARG . 107 1 53 . CYS . 107 1 54 . PRO . 107 1 55 . VAL . 107 1 56 . THR . 107 1 57 . GLU . 107 1 58 . CYS . 107 1 59 . ARG . 107 1 60 . SER . 107 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . CYS 1 1 107 1 . CYS 2 2 107 1 . ASN 3 3 107 1 . GLY 4 4 107 1 . CYS 5 5 107 1 . LEU 6 6 107 1 . CYS 7 7 107 1 . ASP 8 8 107 1 . ARG 9 9 107 1 . ARG 10 10 107 1 . ALA 11 11 107 1 . PRO 12 12 107 1 . PRO 13 13 107 1 . TYR 14 14 107 1 . PHE 15 15 107 1 . GLU 16 16 107 1 . CYS 17 17 107 1 . VAL 18 18 107 1 . CYS 19 19 107 1 . VAL 20 20 107 1 . ASP 21 21 107 1 . THR 22 22 107 1 . PHE 23 23 107 1 . ASP 24 24 107 1 . HIS 25 25 107 1 . CYS 26 26 107 1 . PRO 27 27 107 1 . ALA 28 28 107 1 . SER 29 29 107 1 . CYS 30 30 107 1 . ASN 31 31 107 1 . SER 32 32 107 1 . CYS 33 33 107 1 . VAL 34 34 107 1 . CYS 35 35 107 1 . THR 36 36 107 1 . ARG 37 37 107 1 . SER 38 38 107 1 . ASN 39 39 107 1 . PRO 40 40 107 1 . PRO 41 41 107 1 . GLN 42 42 107 1 . CYS 43 43 107 1 . ARG 44 44 107 1 . CYS 45 45 107 1 . THR 46 46 107 1 . ASP 47 47 107 1 . LYS 48 48 107 1 . THR 49 49 107 1 . GLN 50 50 107 1 . GLY 51 51 107 1 . ARG 52 52 107 1 . CYS 53 53 107 1 . PRO 54 54 107 1 . VAL 55 55 107 1 . THR 56 56 107 1 . GLU 57 57 107 1 . CYS 58 58 107 1 . ARG 59 59 107 1 . SER 60 60 107 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 107 _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 $trypsin_inhibitor_B-III . 3818 organism . 'Arachis hypogea' peanut . . Eukaryota Viridiplantae Arachis hypogea generic . . . . . . . . . . . . . . . . . . . . 107 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 107 _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 $trypsin_inhibitor_B-III . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 107 _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 107 _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 3.3 . na 107 1 temperature 313 . K 107 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 107 _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 107 _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' . . 107 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 107 _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 . . . . . . . . . . . . . . . . 107 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 107 _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 107 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 107 _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 . 107 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 ALA HB1 H 1 1.457 . . 1 . . . . . . . . 107 1 2 . 1 1 11 11 ALA HB2 H 1 1.457 . . 1 . . . . . . . . 107 1 3 . 1 1 11 11 ALA HB3 H 1 1.457 . . 1 . . . . . . . . 107 1 4 . 1 1 28 28 ALA HB1 H 1 1.268 . . 1 . . . . . . . . 107 1 5 . 1 1 28 28 ALA HB2 H 1 1.268 . . 1 . . . . . . . . 107 1 6 . 1 1 28 28 ALA HB3 H 1 1.268 . . 1 . . . . . . . . 107 1 7 . 1 1 36 36 THR HG21 H 1 1.39 . . 1 . . . . . . . . 107 1 8 . 1 1 36 36 THR HG22 H 1 1.39 . . 1 . . . . . . . . 107 1 9 . 1 1 36 36 THR HG23 H 1 1.39 . . 1 . . . . . . . . 107 1 stop_ save_