data_5171 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5171 _Entry.Title ; NMR Structure of BPTI Mutant G37A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-10-03 _Entry.Accession_date 2001-10-03 _Entry.Last_release_date 2001-10-03 _Entry.Original_release_date 2001-10-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 J. Battiste . L. . . 5171 2 R. Li . . . . 5171 3 C. Woodward . . . . 5171 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5171 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 321 5171 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 . . 2002-05-06 . original BMRB . 5171 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1JV8 'BMRB Entry Tracking System' 5171 PDB 1JV9 'BMRB Entry Tracking System' 5171 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5171 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21830327 _Citation.DOI . _Citation.PubMed_ID 11841215 _Citation.Full_citation . _Citation.Title ; A Highly Destabilizing Mutation, G37A, of the Bovine Pancreatic Trypsin Inhibitor Retains the Average Native Conformation but Greatly Increases Local Flexibility ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 7 _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 2237 _Citation.Page_last 2245 _Citation.Year 2002 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Battiste . L. . . 5171 1 2 R. Li . . . . 5171 1 3 C. Woodward . . . . 5171 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID BPTI 5171 1 'Conformational Strain' 5171 1 'G37A Mutant' 5171 1 'Minimized Average Structure' 5171 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BPTI_G37A _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BPTI_G37A _Assembly.Entry_ID 5171 _Assembly.ID 1 _Assembly.Name 'BPTI G37A, TRYPSIN INHIBITOR' _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 5171 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 'BPTI G37A' 1 $BPTI_G37A . . . native . . . . . 5171 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_asym_ID_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_asym_ID_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 55 55 SG . . . . . . . . . . . . 5171 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 5171 1 3 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . . . 5171 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1JV9 . . . . . . 5171 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'BPTI G37A' abbreviation 5171 1 'BPTI G37A, TRYPSIN INHIBITOR' system 5171 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BPTI_G37A _Entity.Sf_category entity _Entity.Sf_framecode BPTI_G37A _Entity.Entry_ID 5171 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BPTI _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 . _Entity.Polymer_seq_one_letter_code ; RPDFCLEPPYTGPCKARIIR YFYNAKAGLCQTFVYGACRA KRNNFKSAEDCMRTCGGA ; _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 58 _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 . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BPTI common 5171 1 'BPTI G37A' abbreviation 5171 1 G37A variant 5171 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 . ARG . 5171 1 2 . PRO . 5171 1 3 . ASP . 5171 1 4 . PHE . 5171 1 5 . CYS . 5171 1 6 . LEU . 5171 1 7 . GLU . 5171 1 8 . PRO . 5171 1 9 . PRO . 5171 1 10 . TYR . 5171 1 11 . THR . 5171 1 12 . GLY . 5171 1 13 . PRO . 5171 1 14 . CYS . 5171 1 15 . LYS . 5171 1 16 . ALA . 5171 1 17 . ARG . 5171 1 18 . ILE . 5171 1 19 . ILE . 5171 1 20 . ARG . 5171 1 21 . TYR . 5171 1 22 . PHE . 5171 1 23 . TYR . 5171 1 24 . ASN . 5171 1 25 . ALA . 5171 1 26 . LYS . 5171 1 27 . ALA . 5171 1 28 . GLY . 5171 1 29 . LEU . 5171 1 30 . CYS . 5171 1 31 . GLN . 5171 1 32 . THR . 5171 1 33 . PHE . 5171 1 34 . VAL . 5171 1 35 . TYR . 5171 1 36 . GLY . 5171 1 37 . ALA . 5171 1 38 . CYS . 5171 1 39 . ARG . 5171 1 40 . ALA . 5171 1 41 . LYS . 5171 1 42 . ARG . 5171 1 43 . ASN . 5171 1 44 . ASN . 5171 1 45 . PHE . 5171 1 46 . LYS . 5171 1 47 . SER . 5171 1 48 . ALA . 5171 1 49 . GLU . 5171 1 50 . ASP . 5171 1 51 . CYS . 5171 1 52 . MET . 5171 1 53 . ARG . 5171 1 54 . THR . 5171 1 55 . CYS . 5171 1 56 . GLY . 5171 1 57 . GLY . 5171 1 58 . ALA . 5171 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 . ARG 1 1 5171 1 . PRO 2 2 5171 1 . ASP 3 3 5171 1 . PHE 4 4 5171 1 . CYS 5 5 5171 1 . LEU 6 6 5171 1 . GLU 7 7 5171 1 . PRO 8 8 5171 1 . PRO 9 9 5171 1 . TYR 10 10 5171 1 . THR 11 11 5171 1 . GLY 12 12 5171 1 . PRO 13 13 5171 1 . CYS 14 14 5171 1 . LYS 15 15 5171 1 . ALA 16 16 5171 1 . ARG 17 17 5171 1 . ILE 18 18 5171 1 . ILE 19 19 5171 1 . ARG 20 20 5171 1 . TYR 21 21 5171 1 . PHE 22 22 5171 1 . TYR 23 23 5171 1 . ASN 24 24 5171 1 . ALA 25 25 5171 1 . LYS 26 26 5171 1 . ALA 27 27 5171 1 . GLY 28 28 5171 1 . LEU 29 29 5171 1 . CYS 30 30 5171 1 . GLN 31 31 5171 1 . THR 32 32 5171 1 . PHE 33 33 5171 1 . VAL 34 34 5171 1 . TYR 35 35 5171 1 . GLY 36 36 5171 1 . ALA 37 37 5171 1 . CYS 38 38 5171 1 . ARG 39 39 5171 1 . ALA 40 40 5171 1 . LYS 41 41 5171 1 . ARG 42 42 5171 1 . ASN 43 43 5171 1 . ASN 44 44 5171 1 . PHE 45 45 5171 1 . LYS 46 46 5171 1 . SER 47 47 5171 1 . ALA 48 48 5171 1 . GLU 49 49 5171 1 . ASP 50 50 5171 1 . CYS 51 51 5171 1 . MET 52 52 5171 1 . ARG 53 53 5171 1 . THR 54 54 5171 1 . CYS 55 55 5171 1 . GLY 56 56 5171 1 . GLY 57 57 5171 1 . ALA 58 58 5171 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 5171 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $BPTI_G37A . . . . . . . . . . . . . . . . . . . . . . . . . 5171 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 5171 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $BPTI_G37A . . . . . . . . . . . . . . . . . . 5171 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5171 _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 BPTI . . . 1 $BPTI_G37A . . 5 . . mM . . . . 5171 1 2 H2O . . . . . . . 90 . . % . . . . 5171 1 3 D2O . . . . . . . 10 . . % . . . . 5171 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5171 _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 BPTI . . . 1 $BPTI_G37A . . 5 . . mM . . . . 5171 2 2 D2O . . . . . . . 99.9 . . % . . . . 5171 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 5171 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'ionic strength is estimated from protein alone' 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 'ionic strength' 30 . mM 5171 1 pH 4.6 . n/a 5171 1 pressure 1 . atm 5171 1 temperature 298 . K 5171 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5171 _Sample_condition_list.ID 2 _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 'ionic strength' 30 . mM 5171 2 pH 4.6 . n/a 5171 2 pressure 1 . atm 5171 2 temperature 283 . K 5171 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5171 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version 6.1B _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 5171 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5171 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 1.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5171 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5171 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5171 3 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5171 _Software.ID 4 _Software.Type . _Software.Name X-PLOR _Software.Version 3.851 _Software.DOI . _Software.Details 'Brunger, A. T.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution, refinement' 5171 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5171 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5171 _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_spectrometer Varian INOVA . 800 . . . 5171 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 5171 _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 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5171 1 2 DQF-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5171 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 5171 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . . . . . . . . . . . 5171 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5171 _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 $chemical_shift_ref_1 _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 '2D NOESY' 1 $sample_1 . 5171 1 2 DQF-COSY 1 $sample_1 . 5171 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.Ambiguity_set_ID _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 2 2 PRO HA H 1 4.28 . . . . . . . . . . . . 5171 1 2 . 1 1 2 2 PRO HB3 H 1 0.87 . . . . . . . . . . . . 5171 1 3 . 1 1 2 2 PRO HB2 H 1 1.99 . . . . . . . . . . . . 5171 1 4 . 1 1 2 2 PRO HG3 H 1 1.57 . . . . . . . . . . . . 5171 1 5 . 1 1 2 2 PRO HG2 H 1 1.84 . . . . . . . . . . . . 5171 1 6 . 1 1 2 2 PRO HD3 H 1 3.58 . . . . . . . . . . . . 5171 1 7 . 1 1 2 2 PRO HD2 H 1 3.68 . . . . . . . . . . . . 5171 1 8 . 1 1 3 3 ASP H H 1 8.68 . . . . . . . . . . . . 5171 1 9 . 1 1 3 3 ASP HA H 1 4.21 . . . . . . . . . . . . 5171 1 10 . 1 1 3 3 ASP HB2 H 1 2.73 . . . . . . . . . . . . 5171 1 11 . 1 1 3 3 ASP HB3 H 1 2.73 . . . . . . . . . . . . 5171 1 12 . 1 1 4 4 PHE H H 1 7.83 . . . . . . . . . . . . 5171 1 13 . 1 1 4 4 PHE HA H 1 4.55 . . . . . . . . . . . . 5171 1 14 . 1 1 4 4 PHE HB3 H 1 3.31 . . . . . . . . . . . . 5171 1 15 . 1 1 4 4 PHE HB2 H 1 2.90 . . . . . . . . . . . . 5171 1 16 . 1 1 5 5 CYS H H 1 7.43 . . . . . . . . . . . . 5171 1 17 . 1 1 5 5 CYS HA H 1 4.32 . . . . . . . . . . . . 5171 1 18 . 1 1 5 5 CYS HB2 H 1 2.77 . . . . . . . . . . . . 5171 1 19 . 1 1 5 5 CYS HB3 H 1 2.77 . . . . . . . . . . . . 5171 1 20 . 1 1 6 6 LEU H H 1 7.55 . . . . . . . . . . . . 5171 1 21 . 1 1 6 6 LEU HA H 1 4.48 . . . . . . . . . . . . 5171 1 22 . 1 1 6 6 LEU HB2 H 1 1.81 . . . . . . . . . . . . 5171 1 23 . 1 1 6 6 LEU HB3 H 1 1.81 . . . . . . . . . . . . 5171 1 24 . 1 1 6 6 LEU HG H 1 1.66 . . . . . . . . . . . . 5171 1 25 . 1 1 6 6 LEU HD11 H 1 0.92 . . . . . . . . . . . . 5171 1 26 . 1 1 6 6 LEU HD12 H 1 0.92 . . . . . . . . . . . . 5171 1 27 . 1 1 6 6 LEU HD13 H 1 0.92 . . . . . . . . . . . . 5171 1 28 . 1 1 6 6 LEU HD21 H 1 0.82 . . . . . . . . . . . . 5171 1 29 . 1 1 6 6 LEU HD22 H 1 0.82 . . . . . . . . . . . . 5171 1 30 . 1 1 6 6 LEU HD23 H 1 0.82 . . . . . . . . . . . . 5171 1 31 . 1 1 7 7 GLU H H 1 7.51 . . . . . . . . . . . . 5171 1 32 . 1 1 7 7 GLU HA H 1 4.55 . . . . . . . . . . . . 5171 1 33 . 1 1 7 7 GLU HB2 H 1 2.17 . . . . . . . . . . . . 5171 1 34 . 1 1 7 7 GLU HB3 H 1 2.17 . . . . . . . . . . . . 5171 1 35 . 1 1 7 7 GLU HG2 H 1 2.54 . . . . . . . . . . . . 5171 1 36 . 1 1 7 7 GLU HG3 H 1 2.54 . . . . . . . . . . . . 5171 1 37 . 1 1 8 8 PRO HA H 1 4.59 . . . . . . . . . . . . 5171 1 38 . 1 1 8 8 PRO HB3 H 1 1.82 . . . . . . . . . . . . 5171 1 39 . 1 1 8 8 PRO HB2 H 1 2.41 . . . . . . . . . . . . 5171 1 40 . 1 1 8 8 PRO HG2 H 1 2.09 . . . . . . . . . . . . 5171 1 41 . 1 1 8 8 PRO HG3 H 1 2.09 . . . . . . . . . . . . 5171 1 42 . 1 1 8 8 PRO HD2 H 1 3.77 . . . . . . . . . . . . 5171 1 43 . 1 1 8 8 PRO HD3 H 1 3.77 . . . . . . . . . . . . 5171 1 44 . 1 1 9 9 PRO HA H 1 3.66 . . . . . . . . . . . . 5171 1 45 . 1 1 9 9 PRO HB3 H 1 0.25 . . . . . . . . . . . . 5171 1 46 . 1 1 9 9 PRO HB2 H 1 0.08 . . . . . . . . . . . . 5171 1 47 . 1 1 9 9 PRO HG3 H 1 1.24 . . . . . . . . . . . . 5171 1 48 . 1 1 9 9 PRO HG2 H 1 0.17 . . . . . . . . . . . . 5171 1 49 . 1 1 9 9 PRO HD3 H 1 3.31 . . . . . . . . . . . . 5171 1 50 . 1 1 9 9 PRO HD2 H 1 2.87 . . . . . . . . . . . . 5171 1 51 . 1 1 10 10 TYR H H 1 7.76 . . . . . . . . . . . . 5171 1 52 . 1 1 10 10 TYR HA H 1 4.88 . . . . . . . . . . . . 5171 1 53 . 1 1 10 10 TYR HB2 H 1 2.95 . . . . . . . . . . . . 5171 1 54 . 1 1 10 10 TYR HB3 H 1 2.95 . . . . . . . . . . . . 5171 1 55 . 1 1 11 11 THR H H 1 8.93 . . . . . . . . . . . . 5171 1 56 . 1 1 11 11 THR HA H 1 4.53 . . . . . . . . . . . . 5171 1 57 . 1 1 11 11 THR HB H 1 4.00 . . . . . . . . . . . . 5171 1 58 . 1 1 11 11 THR HG21 H 1 1.33 . . . . . . . . . . . . 5171 1 59 . 1 1 11 11 THR HG22 H 1 1.33 . . . . . . . . . . . . 5171 1 60 . 1 1 11 11 THR HG23 H 1 1.33 . . . . . . . . . . . . 5171 1 61 . 1 1 12 12 GLY H H 1 7.12 . . . . . . . . . . . . 5171 1 62 . 1 1 12 12 GLY HA3 H 1 3.21 . . . . . . . . . . . . 5171 1 63 . 1 1 12 12 GLY HA2 H 1 3.90 . . . . . . . . . . . . 5171 1 64 . 1 1 13 13 PRO HA H 1 4.52 . . . . . . . . . . . . 5171 1 65 . 1 1 13 13 PRO HB2 H 1 2.10 . . . . . . . . . . . . 5171 1 66 . 1 1 13 13 PRO HB3 H 1 2.10 . . . . . . . . . . . . 5171 1 67 . 1 1 13 13 PRO HG2 H 1 1.94 . . . . . . . . . . . . 5171 1 68 . 1 1 13 13 PRO HG3 H 1 1.94 . . . . . . . . . . . . 5171 1 69 . 1 1 13 13 PRO HD2 H 1 3.58 . . . . . . . . . . . . 5171 1 70 . 1 1 13 13 PRO HD3 H 1 3.58 . . . . . . . . . . . . 5171 1 71 . 1 1 14 14 CYS H H 1 8.68 . . . . . . . . . . . . 5171 1 72 . 1 1 14 14 CYS HA H 1 4.52 . . . . . . . . . . . . 5171 1 73 . 1 1 14 14 CYS HB3 H 1 2.92 . . . . . . . . . . . . 5171 1 74 . 1 1 14 14 CYS HB2 H 1 3.48 . . . . . . . . . . . . 5171 1 75 . 1 1 15 15 LYS H H 1 7.98 . . . . . . . . . . . . 5171 1 76 . 1 1 15 15 LYS HA H 1 4.31 . . . . . . . . . . . . 5171 1 77 . 1 1 15 15 LYS HB3 H 1 1.54 . . . . . . . . . . . . 5171 1 78 . 1 1 15 15 LYS HB2 H 1 2.02 . . . . . . . . . . . . 5171 1 79 . 1 1 15 15 LYS HG2 H 1 1.37 . . . . . . . . . . . . 5171 1 80 . 1 1 15 15 LYS HG3 H 1 1.37 . . . . . . . . . . . . 5171 1 81 . 1 1 15 15 LYS HD2 H 1 1.24 . . . . . . . . . . . . 5171 1 82 . 1 1 15 15 LYS HD3 H 1 1.24 . . . . . . . . . . . . 5171 1 83 . 1 1 15 15 LYS HE2 H 1 2.92 . . . . . . . . . . . . 5171 1 84 . 1 1 15 15 LYS HE3 H 1 2.92 . . . . . . . . . . . . 5171 1 85 . 1 1 16 16 ALA H H 1 7.88 . . . . . . . . . . . . 5171 1 86 . 1 1 16 16 ALA HA H 1 4.25 . . . . . . . . . . . . 5171 1 87 . 1 1 16 16 ALA HB1 H 1 1.20 . . . . . . . . . . . . 5171 1 88 . 1 1 16 16 ALA HB2 H 1 1.20 . . . . . . . . . . . . 5171 1 89 . 1 1 16 16 ALA HB3 H 1 1.20 . . . . . . . . . . . . 5171 1 90 . 1 1 17 17 ARG H H 1 8.21 . . . . . . . . . . . . 5171 1 91 . 1 1 17 17 ARG HA H 1 4.34 . . . . . . . . . . . . 5171 1 92 . 1 1 17 17 ARG HB3 H 1 1.56 . . . . . . . . . . . . 5171 1 93 . 1 1 17 17 ARG HB2 H 1 1.44 . . . . . . . . . . . . 5171 1 94 . 1 1 17 17 ARG HG2 H 1 1.27 . . . . . . . . . . . . 5171 1 95 . 1 1 17 17 ARG HG3 H 1 1.27 . . . . . . . . . . . . 5171 1 96 . 1 1 17 17 ARG HE H 1 7.17 . . . . . . . . . . . . 5171 1 97 . 1 1 18 18 ILE H H 1 8.19 . . . . . . . . . . . . 5171 1 98 . 1 1 18 18 ILE HA H 1 4.25 . . . . . . . . . . . . 5171 1 99 . 1 1 18 18 ILE HB H 1 1.95 . . . . . . . . . . . . 5171 1 100 . 1 1 18 18 ILE HG21 H 1 0.93 . . . . . . . . . . . . 5171 1 101 . 1 1 18 18 ILE HG22 H 1 0.93 . . . . . . . . . . . . 5171 1 102 . 1 1 18 18 ILE HG23 H 1 0.93 . . . . . . . . . . . . 5171 1 103 . 1 1 18 18 ILE HG12 H 1 1.23 . . . . . . . . . . . . 5171 1 104 . 1 1 18 18 ILE HG13 H 1 1.23 . . . . . . . . . . . . 5171 1 105 . 1 1 18 18 ILE HD11 H 1 0.75 . . . . . . . . . . . . 5171 1 106 . 1 1 18 18 ILE HD12 H 1 0.75 . . . . . . . . . . . . 5171 1 107 . 1 1 18 18 ILE HD13 H 1 0.75 . . . . . . . . . . . . 5171 1 108 . 1 1 19 19 ILE H H 1 8.64 . . . . . . . . . . . . 5171 1 109 . 1 1 19 19 ILE HA H 1 4.30 . . . . . . . . . . . . 5171 1 110 . 1 1 19 19 ILE HB H 1 1.91 . . . . . . . . . . . . 5171 1 111 . 1 1 19 19 ILE HG21 H 1 0.69 . . . . . . . . . . . . 5171 1 112 . 1 1 19 19 ILE HG22 H 1 0.69 . . . . . . . . . . . . 5171 1 113 . 1 1 19 19 ILE HG23 H 1 0.69 . . . . . . . . . . . . 5171 1 114 . 1 1 19 19 ILE HG12 H 1 1.38 . . . . . . . . . . . . 5171 1 115 . 1 1 19 19 ILE HG13 H 1 1.38 . . . . . . . . . . . . 5171 1 116 . 1 1 19 19 ILE HD11 H 1 0.65 . . . . . . . . . . . . 5171 1 117 . 1 1 19 19 ILE HD12 H 1 0.65 . . . . . . . . . . . . 5171 1 118 . 1 1 19 19 ILE HD13 H 1 0.65 . . . . . . . . . . . . 5171 1 119 . 1 1 20 20 ARG H H 1 8.39 . . . . . . . . . . . . 5171 1 120 . 1 1 20 20 ARG HA H 1 4.66 . . . . . . . . . . . . 5171 1 121 . 1 1 20 20 ARG HB3 H 1 0.75 . . . . . . . . . . . . 5171 1 122 . 1 1 20 20 ARG HB2 H 1 1.77 . . . . . . . . . . . . 5171 1 123 . 1 1 20 20 ARG HD2 H 1 3.22 . . . . . . . . . . . . 5171 1 124 . 1 1 20 20 ARG HD3 H 1 3.22 . . . . . . . . . . . . 5171 1 125 . 1 1 20 20 ARG HE H 1 7.45 . . . . . . . . . . . . 5171 1 126 . 1 1 21 21 TYR H H 1 9.15 . . . . . . . . . . . . 5171 1 127 . 1 1 21 21 TYR HA H 1 5.66 . . . . . . . . . . . . 5171 1 128 . 1 1 21 21 TYR HB2 H 1 2.66 . . . . . . . . . . . . 5171 1 129 . 1 1 21 21 TYR HB3 H 1 2.66 . . . . . . . . . . . . 5171 1 130 . 1 1 22 22 PHE H H 1 9.75 . . . . . . . . . . . . 5171 1 131 . 1 1 22 22 PHE HA H 1 5.23 . . . . . . . . . . . . 5171 1 132 . 1 1 22 22 PHE HB3 H 1 2.78 . . . . . . . . . . . . 5171 1 133 . 1 1 22 22 PHE HB2 H 1 2.87 . . . . . . . . . . . . 5171 1 134 . 1 1 23 23 TYR H H 1 10.52 . . . . . . . . . . . . 5171 1 135 . 1 1 23 23 TYR HA H 1 4.26 . . . . . . . . . . . . 5171 1 136 . 1 1 23 23 TYR HB3 H 1 2.69 . . . . . . . . . . . . 5171 1 137 . 1 1 23 23 TYR HB2 H 1 3.42 . . . . . . . . . . . . 5171 1 138 . 1 1 24 24 ASN H H 1 7.74 . . . . . . . . . . . . 5171 1 139 . 1 1 24 24 ASN HA H 1 4.56 . . . . . . . . . . . . 5171 1 140 . 1 1 24 24 ASN HB3 H 1 2.15 . . . . . . . . . . . . 5171 1 141 . 1 1 24 24 ASN HB2 H 1 2.82 . . . . . . . . . . . . 5171 1 142 . 1 1 24 24 ASN HD22 H 1 7.08 . . . . . . . . . . . . 5171 1 143 . 1 1 24 24 ASN HD21 H 1 7.89 . . . . . . . . . . . . 5171 1 144 . 1 1 25 25 ALA H H 1 8.80 . . . . . . . . . . . . 5171 1 145 . 1 1 25 25 ALA HA H 1 3.73 . . . . . . . . . . . . 5171 1 146 . 1 1 25 25 ALA HB1 H 1 1.52 . . . . . . . . . . . . 5171 1 147 . 1 1 25 25 ALA HB2 H 1 1.52 . . . . . . . . . . . . 5171 1 148 . 1 1 25 25 ALA HB3 H 1 1.52 . . . . . . . . . . . . 5171 1 149 . 1 1 26 26 LYS H H 1 7.90 . . . . . . . . . . . . 5171 1 150 . 1 1 26 26 LYS HA H 1 4.03 . . . . . . . . . . . . 5171 1 151 . 1 1 26 26 LYS HB2 H 1 1.84 . . . . . . . . . . . . 5171 1 152 . 1 1 26 26 LYS HB3 H 1 1.84 . . . . . . . . . . . . 5171 1 153 . 1 1 26 26 LYS HG2 H 1 1.59 . . . . . . . . . . . . 5171 1 154 . 1 1 26 26 LYS HG3 H 1 1.59 . . . . . . . . . . . . 5171 1 155 . 1 1 26 26 LYS HD2 H 1 1.42 . . . . . . . . . . . . 5171 1 156 . 1 1 26 26 LYS HD3 H 1 1.42 . . . . . . . . . . . . 5171 1 157 . 1 1 26 26 LYS HE2 H 1 3.00 . . . . . . . . . . . . 5171 1 158 . 1 1 26 26 LYS HE3 H 1 3.00 . . . . . . . . . . . . 5171 1 159 . 1 1 27 27 ALA H H 1 6.79 . . . . . . . . . . . . 5171 1 160 . 1 1 27 27 ALA HA H 1 4.25 . . . . . . . . . . . . 5171 1 161 . 1 1 27 27 ALA HB1 H 1 1.15 . . . . . . . . . . . . 5171 1 162 . 1 1 27 27 ALA HB2 H 1 1.15 . . . . . . . . . . . . 5171 1 163 . 1 1 27 27 ALA HB3 H 1 1.15 . . . . . . . . . . . . 5171 1 164 . 1 1 28 28 GLY H H 1 8.12 . . . . . . . . . . . . 5171 1 165 . 1 1 28 28 GLY HA3 H 1 3.58 . . . . . . . . . . . . 5171 1 166 . 1 1 28 28 GLY HA2 H 1 3.88 . . . . . . . . . . . . 5171 1 167 . 1 1 29 29 LEU H H 1 6.80 . . . . . . . . . . . . 5171 1 168 . 1 1 29 29 LEU HA H 1 4.72 . . . . . . . . . . . . 5171 1 169 . 1 1 29 29 LEU HB2 H 1 1.55 . . . . . . . . . . . . 5171 1 170 . 1 1 29 29 LEU HB3 H 1 1.55 . . . . . . . . . . . . 5171 1 171 . 1 1 29 29 LEU HG H 1 1.39 . . . . . . . . . . . . 5171 1 172 . 1 1 29 29 LEU HD11 H 1 0.82 . . . . . . . . . . . . 5171 1 173 . 1 1 29 29 LEU HD12 H 1 0.82 . . . . . . . . . . . . 5171 1 174 . 1 1 29 29 LEU HD13 H 1 0.82 . . . . . . . . . . . . 5171 1 175 . 1 1 29 29 LEU HD21 H 1 0.72 . . . . . . . . . . . . 5171 1 176 . 1 1 29 29 LEU HD22 H 1 0.72 . . . . . . . . . . . . 5171 1 177 . 1 1 29 29 LEU HD23 H 1 0.72 . . . . . . . . . . . . 5171 1 178 . 1 1 30 30 CYS H H 1 8.41 . . . . . . . . . . . . 5171 1 179 . 1 1 30 30 CYS HA H 1 5.58 . . . . . . . . . . . . 5171 1 180 . 1 1 30 30 CYS HB3 H 1 3.65 . . . . . . . . . . . . 5171 1 181 . 1 1 30 30 CYS HB2 H 1 2.63 . . . . . . . . . . . . 5171 1 182 . 1 1 31 31 GLN H H 1 8.74 . . . . . . . . . . . . 5171 1 183 . 1 1 31 31 GLN HA H 1 4.79 . . . . . . . . . . . . 5171 1 184 . 1 1 31 31 GLN HB3 H 1 1.70 . . . . . . . . . . . . 5171 1 185 . 1 1 31 31 GLN HB2 H 1 2.16 . . . . . . . . . . . . 5171 1 186 . 1 1 31 31 GLN HG2 H 1 2.02 . . . . . . . . . . . . 5171 1 187 . 1 1 31 31 GLN HG3 H 1 2.02 . . . . . . . . . . . . 5171 1 188 . 1 1 31 31 GLN HE22 H 1 6.94 . . . . . . . . . . . . 5171 1 189 . 1 1 31 31 GLN HE21 H 1 7.42 . . . . . . . . . . . . 5171 1 190 . 1 1 32 32 THR H H 1 8.02 . . . . . . . . . . . . 5171 1 191 . 1 1 32 32 THR HA H 1 5.25 . . . . . . . . . . . . 5171 1 192 . 1 1 32 32 THR HB H 1 4.01 . . . . . . . . . . . . 5171 1 193 . 1 1 32 32 THR HG21 H 1 0.57 . . . . . . . . . . . . 5171 1 194 . 1 1 32 32 THR HG22 H 1 0.57 . . . . . . . . . . . . 5171 1 195 . 1 1 32 32 THR HG23 H 1 0.57 . . . . . . . . . . . . 5171 1 196 . 1 1 33 33 PHE H H 1 9.32 . . . . . . . . . . . . 5171 1 197 . 1 1 33 33 PHE HA H 1 4.82 . . . . . . . . . . . . 5171 1 198 . 1 1 33 33 PHE HB3 H 1 2.91 . . . . . . . . . . . . 5171 1 199 . 1 1 33 33 PHE HB2 H 1 3.05 . . . . . . . . . . . . 5171 1 200 . 1 1 34 34 VAL H H 1 8.36 . . . . . . . . . . . . 5171 1 201 . 1 1 34 34 VAL HA H 1 3.94 . . . . . . . . . . . . 5171 1 202 . 1 1 34 34 VAL HB H 1 1.89 . . . . . . . . . . . . 5171 1 203 . 1 1 34 34 VAL HG11 H 1 0.75 . . . . . . . . . . . . 5171 1 204 . 1 1 34 34 VAL HG12 H 1 0.75 . . . . . . . . . . . . 5171 1 205 . 1 1 34 34 VAL HG13 H 1 0.75 . . . . . . . . . . . . 5171 1 206 . 1 1 34 34 VAL HG21 H 1 0.71 . . . . . . . . . . . . 5171 1 207 . 1 1 34 34 VAL HG22 H 1 0.71 . . . . . . . . . . . . 5171 1 208 . 1 1 34 34 VAL HG23 H 1 0.71 . . . . . . . . . . . . 5171 1 209 . 1 1 35 35 TYR H H 1 9.42 . . . . . . . . . . . . 5171 1 210 . 1 1 35 35 TYR HA H 1 4.92 . . . . . . . . . . . . 5171 1 211 . 1 1 35 35 TYR HB3 H 1 2.48 . . . . . . . . . . . . 5171 1 212 . 1 1 35 35 TYR HB2 H 1 2.60 . . . . . . . . . . . . 5171 1 213 . 1 1 36 36 GLY H H 1 8.38 . . . . . . . . . . . . 5171 1 214 . 1 1 36 36 GLY HA2 H 1 3.63 . . . . . . . . . . . . 5171 1 215 . 1 1 36 36 GLY HA3 H 1 3.63 . . . . . . . . . . . . 5171 1 216 . 1 1 37 37 ALA H H 1 4.36 . . . . . . . . . . . . 5171 1 217 . 1 1 37 37 ALA HA H 1 3.28 . . . . . . . . . . . . 5171 1 218 . 1 1 37 37 ALA HB1 H 1 1.44 . . . . . . . . . . . . 5171 1 219 . 1 1 37 37 ALA HB2 H 1 1.44 . . . . . . . . . . . . 5171 1 220 . 1 1 37 37 ALA HB3 H 1 1.44 . . . . . . . . . . . . 5171 1 221 . 1 1 38 38 CYS H H 1 7.68 . . . . . . . . . . . . 5171 1 222 . 1 1 38 38 CYS HA H 1 4.82 . . . . . . . . . . . . 5171 1 223 . 1 1 38 38 CYS HB2 H 1 3.46 . . . . . . . . . . . . 5171 1 224 . 1 1 38 38 CYS HB3 H 1 3.46 . . . . . . . . . . . . 5171 1 225 . 1 1 39 39 ARG H H 1 9.03 . . . . . . . . . . . . 5171 1 226 . 1 1 39 39 ARG HA H 1 3.90 . . . . . . . . . . . . 5171 1 227 . 1 1 39 39 ARG HB2 H 1 2.22 . . . . . . . . . . . . 5171 1 228 . 1 1 39 39 ARG HB3 H 1 2.22 . . . . . . . . . . . . 5171 1 229 . 1 1 39 39 ARG HG2 H 1 1.56 . . . . . . . . . . . . 5171 1 230 . 1 1 39 39 ARG HG3 H 1 1.56 . . . . . . . . . . . . 5171 1 231 . 1 1 39 39 ARG HD2 H 1 3.20 . . . . . . . . . . . . 5171 1 232 . 1 1 39 39 ARG HD3 H 1 3.20 . . . . . . . . . . . . 5171 1 233 . 1 1 39 39 ARG HE H 1 7.27 . . . . . . . . . . . . 5171 1 234 . 1 1 40 40 ALA H H 1 7.38 . . . . . . . . . . . . 5171 1 235 . 1 1 40 40 ALA HA H 1 4.05 . . . . . . . . . . . . 5171 1 236 . 1 1 40 40 ALA HB1 H 1 1.17 . . . . . . . . . . . . 5171 1 237 . 1 1 40 40 ALA HB2 H 1 1.17 . . . . . . . . . . . . 5171 1 238 . 1 1 40 40 ALA HB3 H 1 1.17 . . . . . . . . . . . . 5171 1 239 . 1 1 41 41 LYS H H 1 8.34 . . . . . . . . . . . . 5171 1 240 . 1 1 41 41 LYS HA H 1 4.40 . . . . . . . . . . . . 5171 1 241 . 1 1 41 41 LYS HB3 H 1 1.61 . . . . . . . . . . . . 5171 1 242 . 1 1 41 41 LYS HB2 H 1 2.20 . . . . . . . . . . . . 5171 1 243 . 1 1 41 41 LYS HD2 H 1 1.29 . . . . . . . . . . . . 5171 1 244 . 1 1 41 41 LYS HD3 H 1 1.29 . . . . . . . . . . . . 5171 1 245 . 1 1 42 42 ARG H H 1 8.37 . . . . . . . . . . . . 5171 1 246 . 1 1 42 42 ARG HA H 1 3.62 . . . . . . . . . . . . 5171 1 247 . 1 1 42 42 ARG HB3 H 1 1.00 . . . . . . . . . . . . 5171 1 248 . 1 1 42 42 ARG HB2 H 1 0.33 . . . . . . . . . . . . 5171 1 249 . 1 1 42 42 ARG HG2 H 1 1.31 . . . . . . . . . . . . 5171 1 250 . 1 1 42 42 ARG HG3 H 1 1.31 . . . . . . . . . . . . 5171 1 251 . 1 1 42 42 ARG HD2 H 1 2.72 . . . . . . . . . . . . 5171 1 252 . 1 1 42 42 ARG HD3 H 1 2.72 . . . . . . . . . . . . 5171 1 253 . 1 1 42 42 ARG HE H 1 7.12 . . . . . . . . . . . . 5171 1 254 . 1 1 43 43 ASN H H 1 7.19 . . . . . . . . . . . . 5171 1 255 . 1 1 43 43 ASN HA H 1 5.02 . . . . . . . . . . . . 5171 1 256 . 1 1 43 43 ASN HB3 H 1 3.23 . . . . . . . . . . . . 5171 1 257 . 1 1 43 43 ASN HB2 H 1 3.32 . . . . . . . . . . . . 5171 1 258 . 1 1 43 43 ASN HD22 H 1 7.76 . . . . . . . . . . . . 5171 1 259 . 1 1 43 43 ASN HD21 H 1 7.95 . . . . . . . . . . . . 5171 1 260 . 1 1 44 44 ASN H H 1 6.73 . . . . . . . . . . . . 5171 1 261 . 1 1 44 44 ASN HA H 1 4.86 . . . . . . . . . . . . 5171 1 262 . 1 1 44 44 ASN HB2 H 1 2.73 . . . . . . . . . . . . 5171 1 263 . 1 1 44 44 ASN HB3 H 1 2.46 . . . . . . . . . . . . 5171 1 264 . 1 1 44 44 ASN HD22 H 1 3.34 . . . . . . . . . . . . 5171 1 265 . 1 1 44 44 ASN HD21 H 1 7.78 . . . . . . . . . . . . 5171 1 266 . 1 1 45 45 PHE H H 1 9.92 . . . . . . . . . . . . 5171 1 267 . 1 1 45 45 PHE HA H 1 5.09 . . . . . . . . . . . . 5171 1 268 . 1 1 45 45 PHE HB3 H 1 2.76 . . . . . . . . . . . . 5171 1 269 . 1 1 45 45 PHE HB2 H 1 3.37 . . . . . . . . . . . . 5171 1 270 . 1 1 46 46 LYS H H 1 9.92 . . . . . . . . . . . . 5171 1 271 . 1 1 46 46 LYS HA H 1 4.34 . . . . . . . . . . . . 5171 1 272 . 1 1 46 46 LYS HB2 H 1 1.88 . . . . . . . . . . . . 5171 1 273 . 1 1 46 46 LYS HB3 H 1 1.88 . . . . . . . . . . . . 5171 1 274 . 1 1 47 47 SER H H 1 7.43 . . . . . . . . . . . . 5171 1 275 . 1 1 47 47 SER HA H 1 4.49 . . . . . . . . . . . . 5171 1 276 . 1 1 47 47 SER HB3 H 1 4.09 . . . . . . . . . . . . 5171 1 277 . 1 1 47 47 SER HB2 H 1 3.82 . . . . . . . . . . . . 5171 1 278 . 1 1 48 48 ALA H H 1 8.13 . . . . . . . . . . . . 5171 1 279 . 1 1 48 48 ALA HA H 1 3.13 . . . . . . . . . . . . 5171 1 280 . 1 1 48 48 ALA HB1 H 1 1.01 . . . . . . . . . . . . 5171 1 281 . 1 1 48 48 ALA HB2 H 1 1.01 . . . . . . . . . . . . 5171 1 282 . 1 1 48 48 ALA HB3 H 1 1.01 . . . . . . . . . . . . 5171 1 283 . 1 1 49 49 GLU H H 1 8.56 . . . . . . . . . . . . 5171 1 284 . 1 1 49 49 GLU HA H 1 3.83 . . . . . . . . . . . . 5171 1 285 . 1 1 49 49 GLU HB2 H 1 1.89 . . . . . . . . . . . . 5171 1 286 . 1 1 49 49 GLU HB3 H 1 1.89 . . . . . . . . . . . . 5171 1 287 . 1 1 49 49 GLU HG2 H 1 2.25 . . . . . . . . . . . . 5171 1 288 . 1 1 49 49 GLU HG3 H 1 2.25 . . . . . . . . . . . . 5171 1 289 . 1 1 50 50 ASP H H 1 7.85 . . . . . . . . . . . . 5171 1 290 . 1 1 50 50 ASP HA H 1 4.24 . . . . . . . . . . . . 5171 1 291 . 1 1 50 50 ASP HB2 H 1 2.77 . . . . . . . . . . . . 5171 1 292 . 1 1 50 50 ASP HB3 H 1 2.77 . . . . . . . . . . . . 5171 1 293 . 1 1 51 51 CYS H H 1 6.98 . . . . . . . . . . . . 5171 1 294 . 1 1 51 51 CYS HA H 1 1.64 . . . . . . . . . . . . 5171 1 295 . 1 1 51 51 CYS HB3 H 1 2.85 . . . . . . . . . . . . 5171 1 296 . 1 1 51 51 CYS HB2 H 1 3.14 . . . . . . . . . . . . 5171 1 297 . 1 1 52 52 MET H H 1 8.58 . . . . . . . . . . . . 5171 1 298 . 1 1 52 52 MET HA H 1 4.14 . . . . . . . . . . . . 5171 1 299 . 1 1 52 52 MET HB3 H 1 2.02 . . . . . . . . . . . . 5171 1 300 . 1 1 52 52 MET HB2 H 1 1.92 . . . . . . . . . . . . 5171 1 301 . 1 1 52 52 MET HG2 H 1 2.65 . . . . . . . . . . . . 5171 1 302 . 1 1 52 52 MET HG3 H 1 2.65 . . . . . . . . . . . . 5171 1 303 . 1 1 53 53 ARG H H 1 8.26 . . . . . . . . . . . . 5171 1 304 . 1 1 53 53 ARG HA H 1 3.95 . . . . . . . . . . . . 5171 1 305 . 1 1 53 53 ARG HB2 H 1 1.86 . . . . . . . . . . . . 5171 1 306 . 1 1 53 53 ARG HB3 H 1 1.86 . . . . . . . . . . . . 5171 1 307 . 1 1 53 53 ARG HG2 H 1 1.64 . . . . . . . . . . . . 5171 1 308 . 1 1 53 53 ARG HG3 H 1 1.64 . . . . . . . . . . . . 5171 1 309 . 1 1 53 53 ARG HD2 H 1 3.18 . . . . . . . . . . . . 5171 1 310 . 1 1 53 53 ARG HD3 H 1 3.18 . . . . . . . . . . . . 5171 1 311 . 1 1 53 53 ARG HE H 1 7.24 . . . . . . . . . . . . 5171 1 312 . 1 1 54 54 THR H H 1 7.36 . . . . . . . . . . . . 5171 1 313 . 1 1 54 54 THR HA H 1 4.04 . . . . . . . . . . . . 5171 1 314 . 1 1 54 54 THR HB H 1 3.96 . . . . . . . . . . . . 5171 1 315 . 1 1 54 54 THR HG21 H 1 1.58 . . . . . . . . . . . . 5171 1 316 . 1 1 54 54 THR HG22 H 1 1.58 . . . . . . . . . . . . 5171 1 317 . 1 1 54 54 THR HG23 H 1 1.58 . . . . . . . . . . . . 5171 1 318 . 1 1 55 55 CYS H H 1 8.24 . . . . . . . . . . . . 5171 1 319 . 1 1 55 55 CYS HA H 1 4.57 . . . . . . . . . . . . 5171 1 320 . 1 1 55 55 CYS HB2 H 1 2.12 . . . . . . . . . . . . 5171 1 321 . 1 1 55 55 CYS HB3 H 1 2.12 . . . . . . . . . . . . 5171 1 stop_ save_