data_4211 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4211 _Entry.Title ; Ragweed pollen allergen from Ambrosia trifida V ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-04-25 _Entry.Accession_date 1998-04-25 _Entry.Last_release_date 2007-06-19 _Entry.Original_release_date 2007-06-19 _Entry.Origination author _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 G. Warren . L. . 4211 2 C. Tuner . J. . 4211 3 G. Petsko . A. . 4211 4 A. Brunger . T. . 4211 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4211 coupling_constants 1 4211 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 253 4211 'coupling constants' 32 4211 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 1 . . 2007-06-19 1998-04-25 original author . 4211 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4211 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'A highly precise solution 1H NMR structure of ragweed allergen Amb. t. V' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 G. Warren . L. . 4211 1 2 C. Turner . J. . 4211 1 3 G. Petsko . A. . 4211 1 4 A. Brunger . T. . 4211 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'protein allergen' 4211 1 'small highly disulfide bonded' 4211 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Amb5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Amb5 _Assembly.Entry_ID 4211 _Assembly.ID 1 _Assembly.Name 'giant ragweed allergen 5' _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 no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4211 1 stop_ 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 'giant ragweed allergen 5' 1 $Amb5 . . . native . . . . . 4211 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . 4211 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 4211 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 4211 1 4 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 4211 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID AMB5 abbreviation 4211 1 'giant ragweed allergen 5' system 4211 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Amb5 _Entity.Sf_category entity _Entity.Sf_framecode Amb5 _Entity.Entry_ID 4211 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'giant ragweed allergen 5' _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 ; DDGLCYEGTNCGKVGKYCCS PIGKYCVCYDSKAICNKNCT ; _Entity.Polymer_seq_one_letter_code ; DDGLCYEGTNCGKVGKYCCS PIGKYCVCYDSKAICNKNCT ; _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _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 2015-11-24 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 PDB 1BBG . "Ragweed Pollen Allergen From Ambrosia Trifida V, Nmr, Minimized Average Structure" . . . . . 100.00 40 100.00 100.00 7.45e-18 . . . . 4211 1 2 no PDB 2BBG . "Ragweed Pollen Allergen From Ambrosia Trifida V, Nmr, 30 Structures" . . . . . 100.00 40 100.00 100.00 7.45e-18 . . . . 4211 1 3 no PDB 3BBG . "Multi-Conformer Structure Of Ragweed Pollen Allergen From Ambrosia Trifida V, Nmr, 2 Structures" . . . . . 100.00 40 100.00 100.00 7.45e-18 . . . . 4211 1 4 no EMBL CAA39726 . "Amb t V allergen [Ambrosia trifida]" . . . . . 100.00 73 100.00 100.00 5.50e-19 . . . . 4211 1 5 no GB AAB02877 . "MHC class II antigen [Ambrosia trifida]" . . . . . 100.00 73 100.00 100.00 5.50e-19 . . . . 4211 1 6 no SP P10414 . "RecName: Full=Pollen allergen Amb t 5; AltName: Full=Allergen Amb t V; AltName: Full=Allergen Ra5G; AltName: Allergen=Amb t 5; " . . . . . 100.00 73 100.00 100.00 5.50e-19 . . . . 4211 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'giant ragweed allergen 5' common 4211 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 . ASP . 4211 1 2 . ASP . 4211 1 3 . GLY . 4211 1 4 . LEU . 4211 1 5 . CYS . 4211 1 6 . TYR . 4211 1 7 . GLU . 4211 1 8 . GLY . 4211 1 9 . THR . 4211 1 10 . ASN . 4211 1 11 . CYS . 4211 1 12 . GLY . 4211 1 13 . LYS . 4211 1 14 . VAL . 4211 1 15 . GLY . 4211 1 16 . LYS . 4211 1 17 . TYR . 4211 1 18 . CYS . 4211 1 19 . CYS . 4211 1 20 . SER . 4211 1 21 . PRO . 4211 1 22 . ILE . 4211 1 23 . GLY . 4211 1 24 . LYS . 4211 1 25 . TYR . 4211 1 26 . CYS . 4211 1 27 . VAL . 4211 1 28 . CYS . 4211 1 29 . TYR . 4211 1 30 . ASP . 4211 1 31 . SER . 4211 1 32 . LYS . 4211 1 33 . ALA . 4211 1 34 . ILE . 4211 1 35 . CYS . 4211 1 36 . ASN . 4211 1 37 . LYS . 4211 1 38 . ASN . 4211 1 39 . CYS . 4211 1 40 . THR . 4211 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 . ASP 1 1 4211 1 . ASP 2 2 4211 1 . GLY 3 3 4211 1 . LEU 4 4 4211 1 . CYS 5 5 4211 1 . TYR 6 6 4211 1 . GLU 7 7 4211 1 . GLY 8 8 4211 1 . THR 9 9 4211 1 . ASN 10 10 4211 1 . CYS 11 11 4211 1 . GLY 12 12 4211 1 . LYS 13 13 4211 1 . VAL 14 14 4211 1 . GLY 15 15 4211 1 . LYS 16 16 4211 1 . TYR 17 17 4211 1 . CYS 18 18 4211 1 . CYS 19 19 4211 1 . SER 20 20 4211 1 . PRO 21 21 4211 1 . ILE 22 22 4211 1 . GLY 23 23 4211 1 . LYS 24 24 4211 1 . TYR 25 25 4211 1 . CYS 26 26 4211 1 . VAL 27 27 4211 1 . CYS 28 28 4211 1 . TYR 29 29 4211 1 . ASP 30 30 4211 1 . SER 31 31 4211 1 . LYS 32 32 4211 1 . ALA 33 33 4211 1 . ILE 34 34 4211 1 . CYS 35 35 4211 1 . ASN 36 36 4211 1 . LYS 37 37 4211 1 . ASN 38 38 4211 1 . CYS 39 39 4211 1 . THR 40 40 4211 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 4211 _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 $Amb5 . 4214 organism . 'Ambrosia trifida' 'giant ragweed' . . Eukaryota Viridiplantae Ambrosia trifida . . . . pollen . . . . . . . . . . . . . . . . 4211 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 4211 _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 $Amb5 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4211 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4211 _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 . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'giant ragweed allergen 5' . . . 1 $Amb5 . . 7.8 . . mM . . . . 4211 1 2 acetate . . . . . . . 50 . . mM . . . . 4211 1 3 NaN3 . . . . . . . 1 . . mM . . . . 4211 1 4 EDTA . . . . . . . 11 . . mM . . . . 4211 1 5 D2O . . . . . . . 10 . . % . . . . 4211 1 6 H2O . . . . . . . 90 . . % . . . . 4211 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4211 _Sample.ID 2 _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 . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'giant ragweed allergen 5' . . . 1 $Amb5 . . 7.8 . . mM . . . . 4211 2 2 acetate . . . . . . . 50 . . mM . . . . 4211 2 3 NaN3 . . . . . . . 1 . . mM . . . . 4211 2 4 EDTA . . . . . . . 11 . . mM . . . . 4211 2 5 D2O . . . . . . . 99.9 . . % . . . . 4211 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4211 _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 4.0 . n/a 4211 1 temperature 293 . K 4211 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4211 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'Francis Bitter Magnet Laboratory' _NMR_spectrometer.Model 'home built' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 501.9 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4211 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'Francis Bitter Magnet Laboratory' _NMR_spectrometer.Model 'home built' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 591.1 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4211 _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 NMR_spectrometer1 'Francis Bitter Magnet Laboratory' 'home built' . 501.9 . . . 4211 1 2 NMR_spectrometer2 'Francis Bitter Magnet Laboratory' 'home built' . 591.1 . . . 4211 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 4211 _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_cond_1 . . . . . . . . . . . . . . . . . . . . . 4211 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref _Chem_shift_reference.Entry_ID 4211 _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 1 DSS 'methyl protons' . . . . ppm 0.0 . direct . internal . . 1 $entry_citation . . 1 $entry_citation 4211 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4211 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _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_1 . 4211 1 . . 2 $sample_2 . 4211 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 ASP HA H 1 4.24 . . 1 . . . . . . . . 4211 1 2 . 1 1 1 1 ASP HB2 H 1 2.88 . . 2 . . . . . . . . 4211 1 3 . 1 1 1 1 ASP HB3 H 1 2.80 . . 2 . . . . . . . . 4211 1 4 . 1 1 2 2 ASP H H 1 8.03 . . 1 . . . . . . . . 4211 1 5 . 1 1 2 2 ASP HA H 1 4.13 . . 1 . . . . . . . . 4211 1 6 . 1 1 2 2 ASP HB2 H 1 1.47 . . 1 . . . . . . . . 4211 1 7 . 1 1 2 2 ASP HB3 H 1 0.92 . . 1 . . . . . . . . 4211 1 8 . 1 1 3 3 GLY H H 1 8.27 . . 1 . . . . . . . . 4211 1 9 . 1 1 3 3 GLY HA2 H 1 3.98 . . 1 . . . . . . . . 4211 1 10 . 1 1 3 3 GLY HA3 H 1 3.98 . . 1 . . . . . . . . 4211 1 11 . 1 1 4 4 LEU H H 1 8.28 . . 1 . . . . . . . . 4211 1 12 . 1 1 4 4 LEU HA H 1 4.44 . . 1 . . . . . . . . 4211 1 13 . 1 1 4 4 LEU HB2 H 1 1.66 . . 1 . . . . . . . . 4211 1 14 . 1 1 4 4 LEU HB3 H 1 1.68 . . 1 . . . . . . . . 4211 1 15 . 1 1 4 4 LEU HG H 1 1.66 . . 1 . . . . . . . . 4211 1 16 . 1 1 4 4 LEU HD11 H 1 0.89 . . 2 . . . . . . . . 4211 1 17 . 1 1 4 4 LEU HD12 H 1 0.89 . . 2 . . . . . . . . 4211 1 18 . 1 1 4 4 LEU HD13 H 1 0.89 . . 2 . . . . . . . . 4211 1 19 . 1 1 4 4 LEU HD21 H 1 0.92 . . 2 . . . . . . . . 4211 1 20 . 1 1 4 4 LEU HD22 H 1 0.92 . . 2 . . . . . . . . 4211 1 21 . 1 1 4 4 LEU HD23 H 1 0.92 . . 2 . . . . . . . . 4211 1 22 . 1 1 5 5 CYS H H 1 8.45 . . 1 . . . . . . . . 4211 1 23 . 1 1 5 5 CYS HA H 1 5.32 . . 1 . . . . . . . . 4211 1 24 . 1 1 5 5 CYS HB2 H 1 2.73 . . 1 . . . . . . . . 4211 1 25 . 1 1 5 5 CYS HB3 H 1 3.51 . . 1 . . . . . . . . 4211 1 26 . 1 1 6 6 TYR H H 1 8.93 . . 1 . . . . . . . . 4211 1 27 . 1 1 6 6 TYR HA H 1 5.08 . . 1 . . . . . . . . 4211 1 28 . 1 1 6 6 TYR HB2 H 1 3.10 . . 1 . . . . . . . . 4211 1 29 . 1 1 6 6 TYR HB3 H 1 2.99 . . 1 . . . . . . . . 4211 1 30 . 1 1 6 6 TYR HD1 H 1 7.09 . . 1 . . . . . . . . 4211 1 31 . 1 1 6 6 TYR HD2 H 1 7.09 . . 1 . . . . . . . . 4211 1 32 . 1 1 6 6 TYR HE1 H 1 6.79 . . 1 . . . . . . . . 4211 1 33 . 1 1 6 6 TYR HE2 H 1 6.79 . . 1 . . . . . . . . 4211 1 34 . 1 1 7 7 GLU H H 1 9.02 . . 1 . . . . . . . . 4211 1 35 . 1 1 7 7 GLU HA H 1 3.55 . . 1 . . . . . . . . 4211 1 36 . 1 1 7 7 GLU HB2 H 1 2.18 . . 1 . . . . . . . . 4211 1 37 . 1 1 7 7 GLU HB3 H 1 1.77 . . 1 . . . . . . . . 4211 1 38 . 1 1 7 7 GLU HG2 H 1 2.54 . . 1 . . . . . . . . 4211 1 39 . 1 1 7 7 GLU HG3 H 1 2.06 . . 1 . . . . . . . . 4211 1 40 . 1 1 8 8 GLY H H 1 8.39 . . 1 . . . . . . . . 4211 1 41 . 1 1 8 8 GLY HA2 H 1 3.64 . . 1 . . . . . . . . 4211 1 42 . 1 1 8 8 GLY HA3 H 1 3.76 . . 1 . . . . . . . . 4211 1 43 . 1 1 9 9 THR H H 1 8.88 . . 1 . . . . . . . . 4211 1 44 . 1 1 9 9 THR HA H 1 3.67 . . 1 . . . . . . . . 4211 1 45 . 1 1 9 9 THR HB H 1 4.17 . . 1 . . . . . . . . 4211 1 46 . 1 1 9 9 THR HG21 H 1 1.19 . . 1 . . . . . . . . 4211 1 47 . 1 1 9 9 THR HG22 H 1 1.19 . . 1 . . . . . . . . 4211 1 48 . 1 1 9 9 THR HG23 H 1 1.19 . . 1 . . . . . . . . 4211 1 49 . 1 1 10 10 ASN H H 1 9.00 . . 1 . . . . . . . . 4211 1 50 . 1 1 10 10 ASN HA H 1 4.59 . . 1 . . . . . . . . 4211 1 51 . 1 1 10 10 ASN HB2 H 1 2.84 . . 1 . . . . . . . . 4211 1 52 . 1 1 10 10 ASN HB3 H 1 2.77 . . 1 . . . . . . . . 4211 1 53 . 1 1 10 10 ASN HD21 H 1 6.95 . . 1 . . . . . . . . 4211 1 54 . 1 1 10 10 ASN HD22 H 1 7.35 . . 1 . . . . . . . . 4211 1 55 . 1 1 11 11 CYS H H 1 7.89 . . 1 . . . . . . . . 4211 1 56 . 1 1 11 11 CYS HA H 1 4.85 . . 1 . . . . . . . . 4211 1 57 . 1 1 11 11 CYS HB2 H 1 2.84 . . 1 . . . . . . . . 4211 1 58 . 1 1 11 11 CYS HB3 H 1 3.28 . . 1 . . . . . . . . 4211 1 59 . 1 1 12 12 GLY H H 1 8.11 . . 1 . . . . . . . . 4211 1 60 . 1 1 12 12 GLY HA2 H 1 3.78 . . 1 . . . . . . . . 4211 1 61 . 1 1 12 12 GLY HA3 H 1 4.15 . . 1 . . . . . . . . 4211 1 62 . 1 1 13 13 LYS H H 1 7.63 . . 1 . . . . . . . . 4211 1 63 . 1 1 13 13 LYS HA H 1 4.58 . . 1 . . . . . . . . 4211 1 64 . 1 1 13 13 LYS HB2 H 1 1.55 . . 1 . . . . . . . . 4211 1 65 . 1 1 13 13 LYS HB3 H 1 1.37 . . 1 . . . . . . . . 4211 1 66 . 1 1 13 13 LYS HG2 H 1 1.07 . . 1 . . . . . . . . 4211 1 67 . 1 1 13 13 LYS HG3 H 1 1.07 . . 1 . . . . . . . . 4211 1 68 . 1 1 13 13 LYS HD2 H 1 1.28 . . 1 . . . . . . . . 4211 1 69 . 1 1 13 13 LYS HD3 H 1 1.28 . . 1 . . . . . . . . 4211 1 70 . 1 1 13 13 LYS HE2 H 1 2.86 . . 1 . . . . . . . . 4211 1 71 . 1 1 13 13 LYS HE3 H 1 2.86 . . 1 . . . . . . . . 4211 1 72 . 1 1 14 14 VAL H H 1 8.03 . . 1 . . . . . . . . 4211 1 73 . 1 1 14 14 VAL HA H 1 3.55 . . 1 . . . . . . . . 4211 1 74 . 1 1 14 14 VAL HB H 1 1.89 . . 1 . . . . . . . . 4211 1 75 . 1 1 14 14 VAL HG11 H 1 1.07 . . 2 . . . . . . . . 4211 1 76 . 1 1 14 14 VAL HG12 H 1 1.07 . . 2 . . . . . . . . 4211 1 77 . 1 1 14 14 VAL HG13 H 1 1.07 . . 2 . . . . . . . . 4211 1 78 . 1 1 14 14 VAL HG21 H 1 0.90 . . 2 . . . . . . . . 4211 1 79 . 1 1 14 14 VAL HG22 H 1 0.90 . . 2 . . . . . . . . 4211 1 80 . 1 1 14 14 VAL HG23 H 1 0.90 . . 2 . . . . . . . . 4211 1 81 . 1 1 15 15 GLY H H 1 9.27 . . 1 . . . . . . . . 4211 1 82 . 1 1 15 15 GLY HA2 H 1 3.69 . . 1 . . . . . . . . 4211 1 83 . 1 1 15 15 GLY HA3 H 1 4.22 . . 1 . . . . . . . . 4211 1 84 . 1 1 16 16 LYS H H 1 7.48 . . 1 . . . . . . . . 4211 1 85 . 1 1 16 16 LYS HA H 1 4.69 . . 1 . . . . . . . . 4211 1 86 . 1 1 16 16 LYS HB2 H 1 1.70 . . 1 . . . . . . . . 4211 1 87 . 1 1 16 16 LYS HB3 H 1 2.00 . . 1 . . . . . . . . 4211 1 88 . 1 1 16 16 LYS HG2 H 1 1.15 . . 1 . . . . . . . . 4211 1 89 . 1 1 16 16 LYS HG3 H 1 1.26 . . 1 . . . . . . . . 4211 1 90 . 1 1 16 16 LYS HD2 H 1 1.36 . . 1 . . . . . . . . 4211 1 91 . 1 1 16 16 LYS HD3 H 1 1.36 . . 1 . . . . . . . . 4211 1 92 . 1 1 16 16 LYS HE2 H 1 2.78 . . 1 . . . . . . . . 4211 1 93 . 1 1 16 16 LYS HE3 H 1 2.78 . . 1 . . . . . . . . 4211 1 94 . 1 1 17 17 TYR H H 1 8.40 . . 1 . . . . . . . . 4211 1 95 . 1 1 17 17 TYR HA H 1 4.77 . . 1 . . . . . . . . 4211 1 96 . 1 1 17 17 TYR HB2 H 1 2.38 . . 1 . . . . . . . . 4211 1 97 . 1 1 17 17 TYR HB3 H 1 2.55 . . 1 . . . . . . . . 4211 1 98 . 1 1 17 17 TYR HD1 H 1 6.70 . . 1 . . . . . . . . 4211 1 99 . 1 1 17 17 TYR HD2 H 1 6.70 . . 1 . . . . . . . . 4211 1 100 . 1 1 17 17 TYR HE1 H 1 6.85 . . 1 . . . . . . . . 4211 1 101 . 1 1 17 17 TYR HE2 H 1 6.85 . . 1 . . . . . . . . 4211 1 102 . 1 1 18 18 CYS H H 1 9.44 . . 1 . . . . . . . . 4211 1 103 . 1 1 18 18 CYS HA H 1 5.74 . . 1 . . . . . . . . 4211 1 104 . 1 1 18 18 CYS HB2 H 1 2.76 . . 1 . . . . . . . . 4211 1 105 . 1 1 18 18 CYS HB3 H 1 2.32 . . 1 . . . . . . . . 4211 1 106 . 1 1 19 19 CYS H H 1 9.31 . . 1 . . . . . . . . 4211 1 107 . 1 1 19 19 CYS HA H 1 5.04 . . 1 . . . . . . . . 4211 1 108 . 1 1 19 19 CYS HB2 H 1 3.35 . . 1 . . . . . . . . 4211 1 109 . 1 1 19 19 CYS HB3 H 1 3.09 . . 1 . . . . . . . . 4211 1 110 . 1 1 20 20 SER H H 1 9.27 . . 1 . . . . . . . . 4211 1 111 . 1 1 20 20 SER HA H 1 5.10 . . 1 . . . . . . . . 4211 1 112 . 1 1 20 20 SER HB2 H 1 4.12 . . 1 . . . . . . . . 4211 1 113 . 1 1 20 20 SER HB3 H 1 4.24 . . 1 . . . . . . . . 4211 1 114 . 1 1 21 21 PRO HA H 1 4.61 . . 1 . . . . . . . . 4211 1 115 . 1 1 21 21 PRO HB2 H 1 2.36 . . 1 . . . . . . . . 4211 1 116 . 1 1 21 21 PRO HB3 H 1 1.99 . . 1 . . . . . . . . 4211 1 117 . 1 1 21 21 PRO HG2 H 1 2.10 . . 1 . . . . . . . . 4211 1 118 . 1 1 21 21 PRO HG3 H 1 1.85 . . 1 . . . . . . . . 4211 1 119 . 1 1 21 21 PRO HD2 H 1 3.55 . . 2 . . . . . . . . 4211 1 120 . 1 1 21 21 PRO HD3 H 1 3.49 . . 2 . . . . . . . . 4211 1 121 . 1 1 22 22 ILE H H 1 8.16 . . 1 . . . . . . . . 4211 1 122 . 1 1 22 22 ILE HA H 1 3.90 . . 1 . . . . . . . . 4211 1 123 . 1 1 22 22 ILE HB H 1 1.81 . . 1 . . . . . . . . 4211 1 124 . 1 1 22 22 ILE HG12 H 1 1.60 . . 1 . . . . . . . . 4211 1 125 . 1 1 22 22 ILE HG13 H 1 1.60 . . 1 . . . . . . . . 4211 1 126 . 1 1 22 22 ILE HG21 H 1 0.93 . . 1 . . . . . . . . 4211 1 127 . 1 1 22 22 ILE HG22 H 1 0.93 . . 1 . . . . . . . . 4211 1 128 . 1 1 22 22 ILE HG23 H 1 0.93 . . 1 . . . . . . . . 4211 1 129 . 1 1 22 22 ILE HD11 H 1 1.26 . . 1 . . . . . . . . 4211 1 130 . 1 1 22 22 ILE HD12 H 1 1.26 . . 1 . . . . . . . . 4211 1 131 . 1 1 22 22 ILE HD13 H 1 1.26 . . 1 . . . . . . . . 4211 1 132 . 1 1 23 23 GLY H H 1 8.69 . . 1 . . . . . . . . 4211 1 133 . 1 1 23 23 GLY HA2 H 1 4.18 . . 1 . . . . . . . . 4211 1 134 . 1 1 23 23 GLY HA3 H 1 3.72 . . 1 . . . . . . . . 4211 1 135 . 1 1 24 24 LYS H H 1 8.48 . . 1 . . . . . . . . 4211 1 136 . 1 1 24 24 LYS HA H 1 4.64 . . 1 . . . . . . . . 4211 1 137 . 1 1 24 24 LYS HB2 H 1 1.44 . . 1 . . . . . . . . 4211 1 138 . 1 1 24 24 LYS HB3 H 1 1.34 . . 1 . . . . . . . . 4211 1 139 . 1 1 24 24 LYS HG2 H 1 1.77 . . 1 . . . . . . . . 4211 1 140 . 1 1 24 24 LYS HG3 H 1 1.77 . . 1 . . . . . . . . 4211 1 141 . 1 1 24 24 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 4211 1 142 . 1 1 24 24 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 4211 1 143 . 1 1 24 24 LYS HE2 H 1 2.97 . . 1 . . . . . . . . 4211 1 144 . 1 1 24 24 LYS HE3 H 1 2.97 . . 1 . . . . . . . . 4211 1 145 . 1 1 24 24 LYS HZ1 H 1 7.59 . . 2 . . . . . . . . 4211 1 146 . 1 1 24 24 LYS HZ2 H 1 7.59 . . 2 . . . . . . . . 4211 1 147 . 1 1 24 24 LYS HZ3 H 1 7.59 . . 2 . . . . . . . . 4211 1 148 . 1 1 25 25 TYR H H 1 7.90 . . 1 . . . . . . . . 4211 1 149 . 1 1 25 25 TYR HA H 1 4.86 . . 1 . . . . . . . . 4211 1 150 . 1 1 25 25 TYR HB2 H 1 2.93 . . 1 . . . . . . . . 4211 1 151 . 1 1 25 25 TYR HB3 H 1 2.93 . . 1 . . . . . . . . 4211 1 152 . 1 1 25 25 TYR HD1 H 1 7.10 . . 1 . . . . . . . . 4211 1 153 . 1 1 25 25 TYR HD2 H 1 7.10 . . 1 . . . . . . . . 4211 1 154 . 1 1 25 25 TYR HE1 H 1 6.79 . . 1 . . . . . . . . 4211 1 155 . 1 1 25 25 TYR HE2 H 1 6.79 . . 1 . . . . . . . . 4211 1 156 . 1 1 26 26 CYS H H 1 8.24 . . 1 . . . . . . . . 4211 1 157 . 1 1 26 26 CYS HA H 1 3.89 . . 1 . . . . . . . . 4211 1 158 . 1 1 26 26 CYS HB2 H 1 3.17 . . 1 . . . . . . . . 4211 1 159 . 1 1 26 26 CYS HB3 H 1 2.71 . . 1 . . . . . . . . 4211 1 160 . 1 1 27 27 VAL H H 1 8.77 . . 1 . . . . . . . . 4211 1 161 . 1 1 27 27 VAL HA H 1 3.99 . . 1 . . . . . . . . 4211 1 162 . 1 1 27 27 VAL HB H 1 2.21 . . 1 . . . . . . . . 4211 1 163 . 1 1 27 27 VAL HG11 H 1 0.84 . . 2 . . . . . . . . 4211 1 164 . 1 1 27 27 VAL HG12 H 1 0.84 . . 2 . . . . . . . . 4211 1 165 . 1 1 27 27 VAL HG13 H 1 0.84 . . 2 . . . . . . . . 4211 1 166 . 1 1 27 27 VAL HG21 H 1 0.82 . . 2 . . . . . . . . 4211 1 167 . 1 1 27 27 VAL HG22 H 1 0.82 . . 2 . . . . . . . . 4211 1 168 . 1 1 27 27 VAL HG23 H 1 0.82 . . 2 . . . . . . . . 4211 1 169 . 1 1 28 28 CYS H H 1 8.29 . . 1 . . . . . . . . 4211 1 170 . 1 1 28 28 CYS HA H 1 5.15 . . 1 . . . . . . . . 4211 1 171 . 1 1 28 28 CYS HB2 H 1 2.83 . . 1 . . . . . . . . 4211 1 172 . 1 1 28 28 CYS HB3 H 1 2.52 . . 1 . . . . . . . . 4211 1 173 . 1 1 29 29 TYR H H 1 9.20 . . 1 . . . . . . . . 4211 1 174 . 1 1 29 29 TYR HA H 1 4.77 . . 1 . . . . . . . . 4211 1 175 . 1 1 29 29 TYR HB2 H 1 3.21 . . 1 . . . . . . . . 4211 1 176 . 1 1 29 29 TYR HB3 H 1 2.57 . . 1 . . . . . . . . 4211 1 177 . 1 1 29 29 TYR HD1 H 1 7.13 . . 1 . . . . . . . . 4211 1 178 . 1 1 29 29 TYR HD2 H 1 7.13 . . 1 . . . . . . . . 4211 1 179 . 1 1 29 29 TYR HE1 H 1 6.69 . . 1 . . . . . . . . 4211 1 180 . 1 1 29 29 TYR HE2 H 1 6.69 . . 1 . . . . . . . . 4211 1 181 . 1 1 30 30 ASP H H 1 9.06 . . 1 . . . . . . . . 4211 1 182 . 1 1 30 30 ASP HA H 1 4.61 . . 1 . . . . . . . . 4211 1 183 . 1 1 30 30 ASP HB2 H 1 2.81 . . 1 . . . . . . . . 4211 1 184 . 1 1 30 30 ASP HB3 H 1 2.61 . . 1 . . . . . . . . 4211 1 185 . 1 1 31 31 SER H H 1 7.45 . . 1 . . . . . . . . 4211 1 186 . 1 1 31 31 SER HA H 1 4.94 . . 1 . . . . . . . . 4211 1 187 . 1 1 31 31 SER HB2 H 1 3.92 . . 1 . . . . . . . . 4211 1 188 . 1 1 31 31 SER HB3 H 1 4.20 . . 1 . . . . . . . . 4211 1 189 . 1 1 32 32 LYS H H 1 8.89 . . 1 . . . . . . . . 4211 1 190 . 1 1 32 32 LYS HA H 1 3.19 . . 1 . . . . . . . . 4211 1 191 . 1 1 32 32 LYS HB2 H 1 0.28 . . 1 . . . . . . . . 4211 1 192 . 1 1 32 32 LYS HB3 H 1 1.27 . . 1 . . . . . . . . 4211 1 193 . 1 1 32 32 LYS HG2 H 1 1.08 . . 1 . . . . . . . . 4211 1 194 . 1 1 32 32 LYS HG3 H 1 0.66 . . 1 . . . . . . . . 4211 1 195 . 1 1 32 32 LYS HD2 H 1 1.37 . . 1 . . . . . . . . 4211 1 196 . 1 1 32 32 LYS HD3 H 1 1.37 . . 1 . . . . . . . . 4211 1 197 . 1 1 32 32 LYS HE2 H 1 2.80 . . 1 . . . . . . . . 4211 1 198 . 1 1 32 32 LYS HE3 H 1 2.80 . . 1 . . . . . . . . 4211 1 199 . 1 1 33 33 ALA H H 1 8.34 . . 1 . . . . . . . . 4211 1 200 . 1 1 33 33 ALA HA H 1 4.03 . . 1 . . . . . . . . 4211 1 201 . 1 1 33 33 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 4211 1 202 . 1 1 33 33 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 4211 1 203 . 1 1 33 33 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 4211 1 204 . 1 1 34 34 ILE H H 1 7.58 . . 1 . . . . . . . . 4211 1 205 . 1 1 34 34 ILE HA H 1 3.50 . . 1 . . . . . . . . 4211 1 206 . 1 1 34 34 ILE HB H 1 1.62 . . 1 . . . . . . . . 4211 1 207 . 1 1 34 34 ILE HG12 H 1 1.54 . . 2 . . . . . . . . 4211 1 208 . 1 1 34 34 ILE HG13 H 1 1.06 . . 2 . . . . . . . . 4211 1 209 . 1 1 34 34 ILE HG21 H 1 1.06 . . 1 . . . . . . . . 4211 1 210 . 1 1 34 34 ILE HG22 H 1 1.06 . . 1 . . . . . . . . 4211 1 211 . 1 1 34 34 ILE HG23 H 1 1.06 . . 1 . . . . . . . . 4211 1 212 . 1 1 34 34 ILE HD11 H 1 0.92 . . 1 . . . . . . . . 4211 1 213 . 1 1 34 34 ILE HD12 H 1 0.92 . . 1 . . . . . . . . 4211 1 214 . 1 1 34 34 ILE HD13 H 1 0.92 . . 1 . . . . . . . . 4211 1 215 . 1 1 35 35 CYS H H 1 7.84 . . 1 . . . . . . . . 4211 1 216 . 1 1 35 35 CYS HA H 1 3.15 . . 4 . . . . . . . . 4211 1 217 . 1 1 35 35 CYS HB2 H 1 3.15 . . 4 . . . . . . . . 4211 1 218 . 1 1 35 35 CYS HB3 H 1 3.00 . . 2 . . . . . . . . 4211 1 219 . 1 1 36 36 ASN H H 1 8.75 . . 1 . . . . . . . . 4211 1 220 . 1 1 36 36 ASN HA H 1 4.30 . . 1 . . . . . . . . 4211 1 221 . 1 1 36 36 ASN HB2 H 1 2.68 . . 1 . . . . . . . . 4211 1 222 . 1 1 36 36 ASN HB3 H 1 2.68 . . 1 . . . . . . . . 4211 1 223 . 1 1 36 36 ASN HD21 H 1 7.31 . . 2 . . . . . . . . 4211 1 224 . 1 1 36 36 ASN HD22 H 1 7.03 . . 2 . . . . . . . . 4211 1 225 . 1 1 37 37 LYS H H 1 7.31 . . 1 . . . . . . . . 4211 1 226 . 1 1 37 37 LYS HA H 1 4.07 . . 1 . . . . . . . . 4211 1 227 . 1 1 37 37 LYS HB2 H 1 1.77 . . 1 . . . . . . . . 4211 1 228 . 1 1 37 37 LYS HB3 H 1 1.77 . . 1 . . . . . . . . 4211 1 229 . 1 1 37 37 LYS HG2 H 1 1.59 . . 1 . . . . . . . . 4211 1 230 . 1 1 37 37 LYS HG3 H 1 1.59 . . 1 . . . . . . . . 4211 1 231 . 1 1 37 37 LYS HD2 H 1 1.43 . . 1 . . . . . . . . 4211 1 232 . 1 1 37 37 LYS HD3 H 1 1.43 . . 1 . . . . . . . . 4211 1 233 . 1 1 37 37 LYS HE2 H 1 2.91 . . 1 . . . . . . . . 4211 1 234 . 1 1 37 37 LYS HE3 H 1 2.91 . . 1 . . . . . . . . 4211 1 235 . 1 1 37 37 LYS HZ1 H 1 7.53 . . 2 . . . . . . . . 4211 1 236 . 1 1 37 37 LYS HZ2 H 1 7.53 . . 2 . . . . . . . . 4211 1 237 . 1 1 37 37 LYS HZ3 H 1 7.53 . . 2 . . . . . . . . 4211 1 238 . 1 1 38 38 ASN H H 1 7.33 . . 1 . . . . . . . . 4211 1 239 . 1 1 38 38 ASN HA H 1 4.70 . . 1 . . . . . . . . 4211 1 240 . 1 1 38 38 ASN HB2 H 1 1.96 . . 1 . . . . . . . . 4211 1 241 . 1 1 38 38 ASN HB3 H 1 2.83 . . 1 . . . . . . . . 4211 1 242 . 1 1 38 38 ASN HD21 H 1 7.22 . . 1 . . . . . . . . 4211 1 243 . 1 1 38 38 ASN HD22 H 1 6.78 . . 1 . . . . . . . . 4211 1 244 . 1 1 39 39 CYS H H 1 7.99 . . 1 . . . . . . . . 4211 1 245 . 1 1 39 39 CYS HA H 1 4.98 . . 1 . . . . . . . . 4211 1 246 . 1 1 39 39 CYS HB2 H 1 2.94 . . 1 . . . . . . . . 4211 1 247 . 1 1 39 39 CYS HB3 H 1 3.18 . . 1 . . . . . . . . 4211 1 248 . 1 1 40 40 THR H H 1 7.60 . . 1 . . . . . . . . 4211 1 249 . 1 1 40 40 THR HA H 1 4.25 . . 1 . . . . . . . . 4211 1 250 . 1 1 40 40 THR HB H 1 4.26 . . 1 . . . . . . . . 4211 1 251 . 1 1 40 40 THR HG21 H 1 1.13 . . 1 . . . . . . . . 4211 1 252 . 1 1 40 40 THR HG22 H 1 1.13 . . 1 . . . . . . . . 4211 1 253 . 1 1 40 40 THR HG23 H 1 1.13 . . 1 . . . . . . . . 4211 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_three_bond_constraints_label _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_three_bond_constraints_label _Coupling_constant_list.Entry_ID 4211 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4211 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 ASP H H . . . 1 1 2 2 ASP HA H . . 7.328 . . 0.500 . . . . . . . . . . . 4211 1 2 3JHNHA . 1 1 4 4 LEU H H . . . 1 1 4 4 LEU HA H . . 10.017 . . 1.000 . . . . . . . . . . . 4211 1 3 3JHNHA . 1 1 5 5 CYS H H . . . 1 1 5 5 CYS HA H . . 8.060 . . 0.500 . . . . . . . . . . . 4211 1 4 3JHNHA . 1 1 6 6 TYR H H . . . 1 1 6 6 TYR HA H . . 10.258 . . 1.000 . . . . . . . . . . . 4211 1 5 3JHNHA . 1 1 7 7 GLU H H . . . 1 1 7 7 GLU HA H . . 9.060 . . 0.000 . . . . . . . . . . . 4211 1 6 3JHNHA . 1 1 9 9 THR H H . . . 1 1 9 9 THR HA H . . 7.601 . . 0.000 . . . . . . . . . . . 4211 1 7 3JHNHA . 1 1 10 10 ASN H H . . . 1 1 10 10 ASN HA H . . 6.138 . . 0.000 . . . . . . . . . . . 4211 1 8 3JHNHA . 1 1 13 13 LYS H H . . . 1 1 13 13 LYS HA H . . 8.793 . . 0.000 . . . . . . . . . . . 4211 1 9 3JHNHA . 1 1 14 14 VAL H H . . . 1 1 14 14 VAL HA H . . 4.855 . . 0.000 . . . . . . . . . . . 4211 1 10 3JHNHA . 1 1 16 16 LYS H H . . . 1 1 16 16 LYS HA H . . 9.525 . . 0.000 . . . . . . . . . . . 4211 1 11 3JHNHA . 1 1 17 17 TYR H H . . . 1 1 17 17 TYR HA H . . 8.442 . . 0.000 . . . . . . . . . . . 4211 1 12 3JHNHA . 1 1 18 18 CYS H H . . . 1 1 18 18 CYS HA H . . 9.329 . . 0.816 . . . . . . . . . . . 4211 1 13 3JHNHA . 1 1 19 19 CYS H H . . . 1 1 19 19 CYS HA H . . 9.532 . . 0.000 . . . . . . . . . . . 4211 1 14 3JHNHA . 1 1 20 20 SER H H . . . 1 1 20 20 SER HA H . . 7.000 . . 0.500 . . . . . . . . . . . 4211 1 15 3JHNHA . 1 1 22 22 ILE H H . . . 1 1 22 22 ILE HA H . . 6.279 . . 0.000 . . . . . . . . . . . 4211 1 16 3JHNHA . 1 1 24 24 LYS H H . . . 1 1 24 24 LYS HA H . . 7.602 . . 0.000 . . . . . . . . . . . 4211 1 17 3JHNHA . 1 1 25 25 TYR H H . . . 1 1 25 25 TYR HA H . . 7.383 . . 0.000 . . . . . . . . . . . 4211 1 18 3JHNHA . 1 1 26 26 CYS H H . . . 1 1 26 26 CYS HA H . . 5.780 . . 0.000 . . . . . . . . . . . 4211 1 19 3JHNHA . 1 1 27 27 VAL H H . . . 1 1 27 27 VAL HA H . . 9.454 . . 0.000 . . . . . . . . . . . 4211 1 20 3JHNHA . 1 1 28 28 CYS H H . . . 1 1 28 28 CYS HA H . . 10.257 . . 1.000 . . . . . . . . . . . 4211 1 21 3JHNHA . 1 1 29 29 TYR H H . . . 1 1 29 29 TYR HA H . . 7.700 . . 0.000 . . . . . . . . . . . 4211 1 22 3JHNHA . 1 1 30 30 ASP H H . . . 1 1 30 30 ASP HA H . . 6.590 . . 0.000 . . . . . . . . . . . 4211 1 23 3JHNHA . 1 1 31 31 SER H H . . . 1 1 31 31 SER HA H . . 5.689 . . 0.000 . . . . . . . . . . . 4211 1 24 3JHNHA . 1 1 32 32 LYS H H . . . 1 1 32 32 LYS HA H . . 2.848 . . 0.000 . . . . . . . . . . . 4211 1 25 3JHNHA . 1 1 33 33 ALA H H . . . 1 1 33 33 ALA HA H . . 2.944 . . 0.000 . . . . . . . . . . . 4211 1 26 3JHNHA . 1 1 34 34 ILE H H . . . 1 1 34 34 ILE HA H . . 3.089 . . 0.000 . . . . . . . . . . . 4211 1 27 3JHNHA . 1 1 35 35 CYS H H . . . 1 1 35 35 CYS HA H . . 4.932 . . 0.000 . . . . . . . . . . . 4211 1 28 3JHNHA . 1 1 36 36 ASN H H . . . 1 1 36 36 ASN HA H . . 3.348 . . 0.000 . . . . . . . . . . . 4211 1 29 3JHNHA . 1 1 37 37 LYS H H . . . 1 1 37 37 LYS HA H . . 3.569 . . 0.000 . . . . . . . . . . . 4211 1 30 3JHNHA . 1 1 38 38 ASN H H . . . 1 1 38 38 ASN HA H . . 4.287 . . 0.000 . . . . . . . . . . . 4211 1 31 3JHNHA . 1 1 39 39 CYS H H . . . 1 1 39 39 CYS HA H . . 3.281 . . 0.000 . . . . . . . . . . . 4211 1 32 3JHNHA . 1 1 40 40 THR H H . . . 1 1 40 40 THR HA H . . 5.900 . . 0.000 . . . . . . . . . . . 4211 1 stop_ save_