data_5348 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5348 _Entry.Title ; Solution structure of ascidian trypsin inhibitor determined by nuclear magnetic resonance spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-04-18 _Entry.Accession_date 2002-04-22 _Entry.Last_release_date 2002-04-22 _Entry.Original_release_date 2002-04-22 _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 Hikaru Hemmi . . . . 5348 2 Takuya Yoshida . . . . 5348 3 Takashi Kumazaki . . . . 5348 4 Nobuaki Nemoto . . . . 5348 5 Jun Hasegawa . . . . 5348 6 Fujio Nishioka . . . . 5348 7 Yoshimasa Kyogoku . . . . 5348 8 Hideyoshi Yokosawa . . . . 5348 9 Yuji Kobayashi . . . . 5348 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5348 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 349 5348 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 . . 2002-08-22 . original BMRB . 5348 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1IW4 'BMRB Entry Tracking System' 5348 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5348 _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 ; Solution structure of ascidian trypsin inhibitor determined by nuclear magnetic resonance spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _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 10657 _Citation.Page_last 10664 _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 Hikaru Hemmi . . . . 5348 1 2 Takuya Yoshida . . . . 5348 1 3 Takashi Kumazaki . . . . 5348 1 4 Nobuaki Nemoto . . . . 5348 1 5 Jun Hasegawa . . . . 5348 1 6 Fujio Nishioka . . . . 5348 1 7 Yoshimasa Kyogoku . . . . 5348 1 8 Hideyoshi Yokosawa . . . . 5348 1 9 Yuji Kobayashi . . . . 5348 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ati _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ati _Assembly.Entry_ID 5348 _Assembly.ID 1 _Assembly.Name 'ati monomer' _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 5348 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 'ati monomer' 1 $ati . . . native . . . . . 5348 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 40 40 SG . . . . . . . . . . . . 5348 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . . . 5348 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 5348 1 4 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 54 54 SG . . . . . . . . . . . . 5348 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 1IW4 . . . . . . 5348 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID ati abbreviation 5348 1 'ati monomer' system 5348 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ati _Entity.Sf_category entity _Entity.Sf_framecode ati _Entity.Entry_ID 5348 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'ascidian trypsin inhibitor' _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 ; AHMDCTEFNPLCRCNKMLGD LICAVIGDAKEEHRNMCALC CEHPGGFEYSNGPCE ; _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 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_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 1IW4 . 'Solution Structure Of Ascidian Trypsin Inhibitor' . . . . . 100.00 55 100.00 100.00 2.19e-24 . . . . 5348 1 2 no SWISS-PROT P16589 . 'Trypsin inhibitor (ATI)' . . . . . 100.00 55 100.00 100.00 2.19e-24 . . . . 5348 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ascidian trypsin inhibitor' common 5348 1 ati abbreviation 5348 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 . ALA . 5348 1 2 . HIS . 5348 1 3 . MET . 5348 1 4 . ASP . 5348 1 5 . CYS . 5348 1 6 . THR . 5348 1 7 . GLU . 5348 1 8 . PHE . 5348 1 9 . ASN . 5348 1 10 . PRO . 5348 1 11 . LEU . 5348 1 12 . CYS . 5348 1 13 . ARG . 5348 1 14 . CYS . 5348 1 15 . ASN . 5348 1 16 . LYS . 5348 1 17 . MET . 5348 1 18 . LEU . 5348 1 19 . GLY . 5348 1 20 . ASP . 5348 1 21 . LEU . 5348 1 22 . ILE . 5348 1 23 . CYS . 5348 1 24 . ALA . 5348 1 25 . VAL . 5348 1 26 . ILE . 5348 1 27 . GLY . 5348 1 28 . ASP . 5348 1 29 . ALA . 5348 1 30 . LYS . 5348 1 31 . GLU . 5348 1 32 . GLU . 5348 1 33 . HIS . 5348 1 34 . ARG . 5348 1 35 . ASN . 5348 1 36 . MET . 5348 1 37 . CYS . 5348 1 38 . ALA . 5348 1 39 . LEU . 5348 1 40 . CYS . 5348 1 41 . CYS . 5348 1 42 . GLU . 5348 1 43 . HIS . 5348 1 44 . PRO . 5348 1 45 . GLY . 5348 1 46 . GLY . 5348 1 47 . PHE . 5348 1 48 . GLU . 5348 1 49 . TYR . 5348 1 50 . SER . 5348 1 51 . ASN . 5348 1 52 . GLY . 5348 1 53 . PRO . 5348 1 54 . CYS . 5348 1 55 . GLU . 5348 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 . ALA 1 1 5348 1 . HIS 2 2 5348 1 . MET 3 3 5348 1 . ASP 4 4 5348 1 . CYS 5 5 5348 1 . THR 6 6 5348 1 . GLU 7 7 5348 1 . PHE 8 8 5348 1 . ASN 9 9 5348 1 . PRO 10 10 5348 1 . LEU 11 11 5348 1 . CYS 12 12 5348 1 . ARG 13 13 5348 1 . CYS 14 14 5348 1 . ASN 15 15 5348 1 . LYS 16 16 5348 1 . MET 17 17 5348 1 . LEU 18 18 5348 1 . GLY 19 19 5348 1 . ASP 20 20 5348 1 . LEU 21 21 5348 1 . ILE 22 22 5348 1 . CYS 23 23 5348 1 . ALA 24 24 5348 1 . VAL 25 25 5348 1 . ILE 26 26 5348 1 . GLY 27 27 5348 1 . ASP 28 28 5348 1 . ALA 29 29 5348 1 . LYS 30 30 5348 1 . GLU 31 31 5348 1 . GLU 32 32 5348 1 . HIS 33 33 5348 1 . ARG 34 34 5348 1 . ASN 35 35 5348 1 . MET 36 36 5348 1 . CYS 37 37 5348 1 . ALA 38 38 5348 1 . LEU 39 39 5348 1 . CYS 40 40 5348 1 . CYS 41 41 5348 1 . GLU 42 42 5348 1 . HIS 43 43 5348 1 . PRO 44 44 5348 1 . GLY 45 45 5348 1 . GLY 46 46 5348 1 . PHE 47 47 5348 1 . GLU 48 48 5348 1 . TYR 49 49 5348 1 . SER 50 50 5348 1 . ASN 51 51 5348 1 . GLY 52 52 5348 1 . PRO 53 53 5348 1 . CYS 54 54 5348 1 . GLU 55 55 5348 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 5348 _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 $ati . 7729 . . 'Halocynthia roretzi' 'Halocynthia roretzi' . . Eukaryota Metazoa Halocynthia roretzi . . . . . . . . . . . . . 5348 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 5348 _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 $ati . 'purified from the natural source' . . . . . . . . . . . . . . . . 5348 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5348 _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 'ascidian trypsin inhibitor' . . . 1 $ati . . . 1.5 2.0 mM . . . . 5348 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5348 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.7 0.1 n/a 5348 1 temperature 303 1 K 5348 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5348 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5348 1 stop_ save_ save_NMRPIPP _Software.Sf_category software _Software.Sf_framecode NMRPIPP _Software.Entry_ID 5348 _Software.ID 2 _Software.Type . _Software.Name PIPP _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 5348 2 'peak picking' 5348 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5348 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5348 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5348 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 5348 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer JEOL _NMR_spectrometer.Model alpha _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5348 _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_1 Bruker Avance . 500 . . . 5348 1 2 NMR_spectrometer_2 Bruker DRX . 600 . . . 5348 1 3 NMR_spectrometer_3 Bruker DMX . 750 . . . 5348 1 4 NMR_spectrometer_4 JEOL alpha . 600 . . . 5348 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 5348 _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 '1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5348 1 2 '1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5348 1 3 '1H-1H DQFCOSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5348 1 4 '1H-1H ECOSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5348 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5348 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5348 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5348 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '1H-1H NOESY' 1 $sample_1 . 5348 1 2 '1H-1H TOCSY' 1 $sample_1 . 5348 1 3 '1H-1H DQFCOSY' 1 $sample_1 . 5348 1 4 '1H-1H ECOSY' 1 $sample_1 . 5348 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 1 1 ALA HA H 1 4.04 . . 1 . . . . . . . . . 5348 1 2 . 1 1 1 1 ALA HB1 H 1 0.92 . . 1 . . . . . . . . . 5348 1 3 . 1 1 1 1 ALA HB2 H 1 0.92 . . 1 . . . . . . . . . 5348 1 4 . 1 1 1 1 ALA HB3 H 1 0.92 . . 1 . . . . . . . . . 5348 1 5 . 1 1 2 2 HIS H H 1 9.08 . . 1 . . . . . . . . . 5348 1 6 . 1 1 2 2 HIS HA H 1 5.03 . . 1 . . . . . . . . . 5348 1 7 . 1 1 2 2 HIS HB2 H 1 3.18 . . 1 . . . . . . . . . 5348 1 8 . 1 1 2 2 HIS HB3 H 1 3.18 . . 1 . . . . . . . . . 5348 1 9 . 1 1 2 2 HIS HD2 H 1 8.66 . . 1 . . . . . . . . . 5348 1 10 . 1 1 2 2 HIS HE1 H 1 7.05 . . 1 . . . . . . . . . 5348 1 11 . 1 1 3 3 MET H H 1 8.63 . . 1 . . . . . . . . . 5348 1 12 . 1 1 3 3 MET HA H 1 4.80 . . 1 . . . . . . . . . 5348 1 13 . 1 1 3 3 MET HB2 H 1 0.91 . . 2 . . . . . . . . . 5348 1 14 . 1 1 3 3 MET HB3 H 1 1.48 . . 2 . . . . . . . . . 5348 1 15 . 1 1 3 3 MET HG2 H 1 1.85 . . 2 . . . . . . . . . 5348 1 16 . 1 1 3 3 MET HG3 H 1 2.70 . . 2 . . . . . . . . . 5348 1 17 . 1 1 4 4 ASP H H 1 8.01 . . 1 . . . . . . . . . 5348 1 18 . 1 1 4 4 ASP HA H 1 4.38 . . 1 . . . . . . . . . 5348 1 19 . 1 1 4 4 ASP HB2 H 1 2.20 . . 1 . . . . . . . . . 5348 1 20 . 1 1 4 4 ASP HB3 H 1 2.20 . . 1 . . . . . . . . . 5348 1 21 . 1 1 5 5 CYS H H 1 8.61 . . 1 . . . . . . . . . 5348 1 22 . 1 1 5 5 CYS HA H 1 4.45 . . 1 . . . . . . . . . 5348 1 23 . 1 1 5 5 CYS HB2 H 1 3.74 . . 1 . . . . . . . . . 5348 1 24 . 1 1 5 5 CYS HB3 H 1 3.74 . . 1 . . . . . . . . . 5348 1 25 . 1 1 6 6 THR H H 1 8.43 . . 1 . . . . . . . . . 5348 1 26 . 1 1 6 6 THR HA H 1 4.14 . . 1 . . . . . . . . . 5348 1 27 . 1 1 6 6 THR HB H 1 4.23 . . 1 . . . . . . . . . 5348 1 28 . 1 1 6 6 THR HG21 H 1 1.29 . . 1 . . . . . . . . . 5348 1 29 . 1 1 6 6 THR HG22 H 1 1.29 . . 1 . . . . . . . . . 5348 1 30 . 1 1 6 6 THR HG23 H 1 1.29 . . 1 . . . . . . . . . 5348 1 31 . 1 1 7 7 GLU H H 1 8.25 . . 1 . . . . . . . . . 5348 1 32 . 1 1 7 7 GLU HA H 1 4.05 . . 1 . . . . . . . . . 5348 1 33 . 1 1 7 7 GLU HB2 H 1 2.12 . . 2 . . . . . . . . . 5348 1 34 . 1 1 7 7 GLU HB3 H 1 2.29 . . 2 . . . . . . . . . 5348 1 35 . 1 1 7 7 GLU HG2 H 1 2.59 . . 1 . . . . . . . . . 5348 1 36 . 1 1 7 7 GLU HG3 H 1 2.59 . . 1 . . . . . . . . . 5348 1 37 . 1 1 8 8 PHE H H 1 7.36 . . 1 . . . . . . . . . 5348 1 38 . 1 1 8 8 PHE HA H 1 4.56 . . 1 . . . . . . . . . 5348 1 39 . 1 1 8 8 PHE HB2 H 1 3.01 . . 2 . . . . . . . . . 5348 1 40 . 1 1 8 8 PHE HB3 H 1 3.40 . . 2 . . . . . . . . . 5348 1 41 . 1 1 8 8 PHE HD1 H 1 7.31 . . 1 . . . . . . . . . 5348 1 42 . 1 1 8 8 PHE HD2 H 1 7.31 . . 1 . . . . . . . . . 5348 1 43 . 1 1 8 8 PHE HE1 H 1 7.08 . . 1 . . . . . . . . . 5348 1 44 . 1 1 8 8 PHE HE2 H 1 7.08 . . 1 . . . . . . . . . 5348 1 45 . 1 1 9 9 ASN H H 1 7.71 . . 1 . . . . . . . . . 5348 1 46 . 1 1 9 9 ASN HA H 1 4.89 . . 1 . . . . . . . . . 5348 1 47 . 1 1 9 9 ASN HB2 H 1 2.68 . . 2 . . . . . . . . . 5348 1 48 . 1 1 9 9 ASN HB3 H 1 2.81 . . 2 . . . . . . . . . 5348 1 49 . 1 1 9 9 ASN HD21 H 1 6.82 . . 2 . . . . . . . . . 5348 1 50 . 1 1 9 9 ASN HD22 H 1 7.55 . . 2 . . . . . . . . . 5348 1 51 . 1 1 10 10 PRO HA H 1 4.89 . . 1 . . . . . . . . . 5348 1 52 . 1 1 10 10 PRO HB2 H 1 2.04 . . 1 . . . . . . . . . 5348 1 53 . 1 1 10 10 PRO HB3 H 1 2.04 . . 1 . . . . . . . . . 5348 1 54 . 1 1 10 10 PRO HG2 H 1 1.81 . . 1 . . . . . . . . . 5348 1 55 . 1 1 10 10 PRO HG3 H 1 1.81 . . 1 . . . . . . . . . 5348 1 56 . 1 1 10 10 PRO HD2 H 1 3.54 . . 1 . . . . . . . . . 5348 1 57 . 1 1 10 10 PRO HD3 H 1 3.54 . . 1 . . . . . . . . . 5348 1 58 . 1 1 11 11 LEU H H 1 8.55 . . 1 . . . . . . . . . 5348 1 59 . 1 1 11 11 LEU HA H 1 4.22 . . 1 . . . . . . . . . 5348 1 60 . 1 1 11 11 LEU HB2 H 1 1.65 . . 2 . . . . . . . . . 5348 1 61 . 1 1 11 11 LEU HB3 H 1 1.74 . . 2 . . . . . . . . . 5348 1 62 . 1 1 11 11 LEU HG H 1 1.97 . . 1 . . . . . . . . . 5348 1 63 . 1 1 11 11 LEU HD11 H 1 1.07 . . 1 . . . . . . . . . 5348 1 64 . 1 1 11 11 LEU HD12 H 1 1.07 . . 1 . . . . . . . . . 5348 1 65 . 1 1 11 11 LEU HD13 H 1 1.07 . . 1 . . . . . . . . . 5348 1 66 . 1 1 11 11 LEU HD21 H 1 1.07 . . 1 . . . . . . . . . 5348 1 67 . 1 1 11 11 LEU HD22 H 1 1.07 . . 1 . . . . . . . . . 5348 1 68 . 1 1 11 11 LEU HD23 H 1 1.07 . . 1 . . . . . . . . . 5348 1 69 . 1 1 12 12 CYS H H 1 9.08 . . 1 . . . . . . . . . 5348 1 70 . 1 1 12 12 CYS HA H 1 3.91 . . 1 . . . . . . . . . 5348 1 71 . 1 1 12 12 CYS HB2 H 1 3.42 . . 1 . . . . . . . . . 5348 1 72 . 1 1 12 12 CYS HB3 H 1 3.42 . . 1 . . . . . . . . . 5348 1 73 . 1 1 13 13 ARG H H 1 8.39 . . 1 . . . . . . . . . 5348 1 74 . 1 1 13 13 ARG HA H 1 4.68 . . 1 . . . . . . . . . 5348 1 75 . 1 1 13 13 ARG HB2 H 1 1.66 . . 2 . . . . . . . . . 5348 1 76 . 1 1 13 13 ARG HB3 H 1 1.90 . . 2 . . . . . . . . . 5348 1 77 . 1 1 13 13 ARG HG2 H 1 1.54 . . 1 . . . . . . . . . 5348 1 78 . 1 1 13 13 ARG HG3 H 1 1.54 . . 1 . . . . . . . . . 5348 1 79 . 1 1 13 13 ARG HD2 H 1 3.17 . . 1 . . . . . . . . . 5348 1 80 . 1 1 13 13 ARG HD3 H 1 3.17 . . 1 . . . . . . . . . 5348 1 81 . 1 1 13 13 ARG HE H 1 7.19 . . 1 . . . . . . . . . 5348 1 82 . 1 1 14 14 CYS H H 1 7.96 . . 1 . . . . . . . . . 5348 1 83 . 1 1 14 14 CYS HA H 1 5.05 . . 1 . . . . . . . . . 5348 1 84 . 1 1 14 14 CYS HB2 H 1 2.58 . . 2 . . . . . . . . . 5348 1 85 . 1 1 14 14 CYS HB3 H 1 3.26 . . 2 . . . . . . . . . 5348 1 86 . 1 1 15 15 ASN H H 1 8.75 . . 1 . . . . . . . . . 5348 1 87 . 1 1 15 15 ASN HA H 1 4.81 . . 1 . . . . . . . . . 5348 1 88 . 1 1 15 15 ASN HB2 H 1 2.88 . . 1 . . . . . . . . . 5348 1 89 . 1 1 15 15 ASN HB3 H 1 3.04 . . 1 . . . . . . . . . 5348 1 90 . 1 1 15 15 ASN HD21 H 1 6.99 . . 2 . . . . . . . . . 5348 1 91 . 1 1 15 15 ASN HD22 H 1 7.69 . . 2 . . . . . . . . . 5348 1 92 . 1 1 16 16 LYS H H 1 8.39 . . 1 . . . . . . . . . 5348 1 93 . 1 1 16 16 LYS HA H 1 4.28 . . 1 . . . . . . . . . 5348 1 94 . 1 1 16 16 LYS HB2 H 1 1.98 . . 1 . . . . . . . . . 5348 1 95 . 1 1 16 16 LYS HB3 H 1 1.98 . . 1 . . . . . . . . . 5348 1 96 . 1 1 16 16 LYS HG2 H 1 1.43 . . 1 . . . . . . . . . 5348 1 97 . 1 1 16 16 LYS HG3 H 1 1.43 . . 1 . . . . . . . . . 5348 1 98 . 1 1 16 16 LYS HD2 H 1 1.71 . . 1 . . . . . . . . . 5348 1 99 . 1 1 16 16 LYS HD3 H 1 1.71 . . 1 . . . . . . . . . 5348 1 100 . 1 1 16 16 LYS HE2 H 1 3.00 . . 1 . . . . . . . . . 5348 1 101 . 1 1 16 16 LYS HE3 H 1 3.00 . . 1 . . . . . . . . . 5348 1 102 . 1 1 16 16 LYS HZ1 H 1 7.51 . . 1 . . . . . . . . . 5348 1 103 . 1 1 16 16 LYS HZ2 H 1 7.51 . . 1 . . . . . . . . . 5348 1 104 . 1 1 16 16 LYS HZ3 H 1 7.51 . . 1 . . . . . . . . . 5348 1 105 . 1 1 17 17 MET H H 1 7.83 . . 1 . . . . . . . . . 5348 1 106 . 1 1 17 17 MET HA H 1 4.35 . . 1 . . . . . . . . . 5348 1 107 . 1 1 17 17 MET HB2 H 1 2.03 . . 1 . . . . . . . . . 5348 1 108 . 1 1 17 17 MET HB3 H 1 2.03 . . 1 . . . . . . . . . 5348 1 109 . 1 1 17 17 MET HG2 H 1 2.54 . . 1 . . . . . . . . . 5348 1 110 . 1 1 17 17 MET HG3 H 1 2.54 . . 1 . . . . . . . . . 5348 1 111 . 1 1 18 18 LEU H H 1 8.44 . . 1 . . . . . . . . . 5348 1 112 . 1 1 18 18 LEU HA H 1 4.45 . . 1 . . . . . . . . . 5348 1 113 . 1 1 18 18 LEU HB2 H 1 1.44 . . 1 . . . . . . . . . 5348 1 114 . 1 1 18 18 LEU HB3 H 1 1.85 . . 1 . . . . . . . . . 5348 1 115 . 1 1 18 18 LEU HG H 1 1.75 . . 1 . . . . . . . . . 5348 1 116 . 1 1 18 18 LEU HD11 H 1 0.86 . . 2 . . . . . . . . . 5348 1 117 . 1 1 18 18 LEU HD12 H 1 0.86 . . 2 . . . . . . . . . 5348 1 118 . 1 1 18 18 LEU HD13 H 1 0.86 . . 2 . . . . . . . . . 5348 1 119 . 1 1 18 18 LEU HD21 H 1 0.95 . . 2 . . . . . . . . . 5348 1 120 . 1 1 18 18 LEU HD22 H 1 0.95 . . 2 . . . . . . . . . 5348 1 121 . 1 1 18 18 LEU HD23 H 1 0.95 . . 2 . . . . . . . . . 5348 1 122 . 1 1 19 19 GLY H H 1 8.54 . . 1 . . . . . . . . . 5348 1 123 . 1 1 19 19 GLY HA2 H 1 3.79 . . 2 . . . . . . . . . 5348 1 124 . 1 1 19 19 GLY HA3 H 1 4.52 . . 2 . . . . . . . . . 5348 1 125 . 1 1 20 20 ASP H H 1 8.31 . . 1 . . . . . . . . . 5348 1 126 . 1 1 20 20 ASP HA H 1 4.55 . . 1 . . . . . . . . . 5348 1 127 . 1 1 20 20 ASP HB2 H 1 2.64 . . 1 . . . . . . . . . 5348 1 128 . 1 1 20 20 ASP HB3 H 1 2.83 . . 1 . . . . . . . . . 5348 1 129 . 1 1 21 21 LEU H H 1 8.22 . . 1 . . . . . . . . . 5348 1 130 . 1 1 21 21 LEU HA H 1 4.39 . . 1 . . . . . . . . . 5348 1 131 . 1 1 21 21 LEU HB2 H 1 1.57 . . 1 . . . . . . . . . 5348 1 132 . 1 1 21 21 LEU HB3 H 1 1.57 . . 1 . . . . . . . . . 5348 1 133 . 1 1 21 21 LEU HG H 1 1.33 . . 1 . . . . . . . . . 5348 1 134 . 1 1 21 21 LEU HD11 H 1 0.82 . . 1 . . . . . . . . . 5348 1 135 . 1 1 21 21 LEU HD12 H 1 0.82 . . 1 . . . . . . . . . 5348 1 136 . 1 1 21 21 LEU HD13 H 1 0.82 . . 1 . . . . . . . . . 5348 1 137 . 1 1 21 21 LEU HD21 H 1 0.74 . . 1 . . . . . . . . . 5348 1 138 . 1 1 21 21 LEU HD22 H 1 0.74 . . 1 . . . . . . . . . 5348 1 139 . 1 1 21 21 LEU HD23 H 1 0.74 . . 1 . . . . . . . . . 5348 1 140 . 1 1 22 22 ILE H H 1 8.87 . . 1 . . . . . . . . . 5348 1 141 . 1 1 22 22 ILE HA H 1 5.03 . . 1 . . . . . . . . . 5348 1 142 . 1 1 22 22 ILE HB H 1 1.94 . . 1 . . . . . . . . . 5348 1 143 . 1 1 22 22 ILE HG12 H 1 1.04 . . 2 . . . . . . . . . 5348 1 144 . 1 1 22 22 ILE HG13 H 1 1.47 . . 2 . . . . . . . . . 5348 1 145 . 1 1 22 22 ILE HG21 H 1 0.92 . . 1 . . . . . . . . . 5348 1 146 . 1 1 22 22 ILE HG22 H 1 0.92 . . 1 . . . . . . . . . 5348 1 147 . 1 1 22 22 ILE HG23 H 1 0.92 . . 1 . . . . . . . . . 5348 1 148 . 1 1 22 22 ILE HD11 H 1 0.64 . . 1 . . . . . . . . . 5348 1 149 . 1 1 22 22 ILE HD12 H 1 0.64 . . 1 . . . . . . . . . 5348 1 150 . 1 1 22 22 ILE HD13 H 1 0.64 . . 1 . . . . . . . . . 5348 1 151 . 1 1 23 23 CYS H H 1 8.97 . . 1 . . . . . . . . . 5348 1 152 . 1 1 23 23 CYS HA H 1 5.12 . . 1 . . . . . . . . . 5348 1 153 . 1 1 23 23 CYS HB2 H 1 2.64 . . 2 . . . . . . . . . 5348 1 154 . 1 1 23 23 CYS HB3 H 1 3.22 . . 2 . . . . . . . . . 5348 1 155 . 1 1 24 24 ALA H H 1 9.48 . . 1 . . . . . . . . . 5348 1 156 . 1 1 24 24 ALA HA H 1 5.18 . . 1 . . . . . . . . . 5348 1 157 . 1 1 24 24 ALA HB1 H 1 1.06 . . 1 . . . . . . . . . 5348 1 158 . 1 1 24 24 ALA HB2 H 1 1.06 . . 1 . . . . . . . . . 5348 1 159 . 1 1 24 24 ALA HB3 H 1 1.06 . . 1 . . . . . . . . . 5348 1 160 . 1 1 25 25 VAL H H 1 8.69 . . 1 . . . . . . . . . 5348 1 161 . 1 1 25 25 VAL HA H 1 4.52 . . 1 . . . . . . . . . 5348 1 162 . 1 1 25 25 VAL HB H 1 2.11 . . 1 . . . . . . . . . 5348 1 163 . 1 1 25 25 VAL HG11 H 1 0.90 . . 1 . . . . . . . . . 5348 1 164 . 1 1 25 25 VAL HG12 H 1 0.90 . . 1 . . . . . . . . . 5348 1 165 . 1 1 25 25 VAL HG13 H 1 0.90 . . 1 . . . . . . . . . 5348 1 166 . 1 1 25 25 VAL HG21 H 1 0.90 . . 1 . . . . . . . . . 5348 1 167 . 1 1 25 25 VAL HG22 H 1 0.90 . . 1 . . . . . . . . . 5348 1 168 . 1 1 25 25 VAL HG23 H 1 0.90 . . 1 . . . . . . . . . 5348 1 169 . 1 1 26 26 ILE H H 1 8.48 . . 1 . . . . . . . . . 5348 1 170 . 1 1 26 26 ILE HA H 1 4.28 . . 1 . . . . . . . . . 5348 1 171 . 1 1 26 26 ILE HB H 1 1.72 . . 1 . . . . . . . . . 5348 1 172 . 1 1 26 26 ILE HG12 H 1 0.94 . . 1 . . . . . . . . . 5348 1 173 . 1 1 26 26 ILE HG13 H 1 0.94 . . 1 . . . . . . . . . 5348 1 174 . 1 1 26 26 ILE HG21 H 1 0.43 . . 1 . . . . . . . . . 5348 1 175 . 1 1 26 26 ILE HG22 H 1 0.43 . . 1 . . . . . . . . . 5348 1 176 . 1 1 26 26 ILE HG23 H 1 0.43 . . 1 . . . . . . . . . 5348 1 177 . 1 1 26 26 ILE HD11 H 1 0.01 . . 1 . . . . . . . . . 5348 1 178 . 1 1 26 26 ILE HD12 H 1 0.01 . . 1 . . . . . . . . . 5348 1 179 . 1 1 26 26 ILE HD13 H 1 0.01 . . 1 . . . . . . . . . 5348 1 180 . 1 1 27 27 GLY H H 1 8.86 . . 1 . . . . . . . . . 5348 1 181 . 1 1 27 27 GLY HA2 H 1 3.70 . . 2 . . . . . . . . . 5348 1 182 . 1 1 27 27 GLY HA3 H 1 3.99 . . 2 . . . . . . . . . 5348 1 183 . 1 1 28 28 ASP H H 1 8.68 . . 1 . . . . . . . . . 5348 1 184 . 1 1 28 28 ASP HA H 1 4.65 . . 1 . . . . . . . . . 5348 1 185 . 1 1 28 28 ASP HB2 H 1 2.90 . . 2 . . . . . . . . . 5348 1 186 . 1 1 28 28 ASP HB3 H 1 2.95 . . 2 . . . . . . . . . 5348 1 187 . 1 1 29 29 ALA H H 1 7.94 . . 1 . . . . . . . . . 5348 1 188 . 1 1 29 29 ALA HA H 1 4.69 . . 1 . . . . . . . . . 5348 1 189 . 1 1 29 29 ALA HB1 H 1 1.48 . . 1 . . . . . . . . . 5348 1 190 . 1 1 29 29 ALA HB2 H 1 1.48 . . 1 . . . . . . . . . 5348 1 191 . 1 1 29 29 ALA HB3 H 1 1.48 . . 1 . . . . . . . . . 5348 1 192 . 1 1 30 30 LYS H H 1 8.17 . . 1 . . . . . . . . . 5348 1 193 . 1 1 30 30 LYS HA H 1 5.06 . . 1 . . . . . . . . . 5348 1 194 . 1 1 30 30 LYS HB2 H 1 1.65 . . 2 . . . . . . . . . 5348 1 195 . 1 1 30 30 LYS HB3 H 1 1.81 . . 2 . . . . . . . . . 5348 1 196 . 1 1 30 30 LYS HG2 H 1 1.30 . . 2 . . . . . . . . . 5348 1 197 . 1 1 30 30 LYS HG3 H 1 1.48 . . 2 . . . . . . . . . 5348 1 198 . 1 1 30 30 LYS HD2 H 1 1.65 . . 1 . . . . . . . . . 5348 1 199 . 1 1 30 30 LYS HD3 H 1 1.65 . . 1 . . . . . . . . . 5348 1 200 . 1 1 30 30 LYS HE2 H 1 2.92 . . 1 . . . . . . . . . 5348 1 201 . 1 1 30 30 LYS HE3 H 1 2.92 . . 1 . . . . . . . . . 5348 1 202 . 1 1 30 30 LYS HZ1 H 1 7.52 . . 1 . . . . . . . . . 5348 1 203 . 1 1 30 30 LYS HZ2 H 1 7.52 . . 1 . . . . . . . . . 5348 1 204 . 1 1 30 30 LYS HZ3 H 1 7.52 . . 1 . . . . . . . . . 5348 1 205 . 1 1 31 31 GLU H H 1 9.34 . . 1 . . . . . . . . . 5348 1 206 . 1 1 31 31 GLU HA H 1 4.75 . . 1 . . . . . . . . . 5348 1 207 . 1 1 31 31 GLU HB2 H 1 1.81 . . 2 . . . . . . . . . 5348 1 208 . 1 1 31 31 GLU HB3 H 1 1.96 . . 2 . . . . . . . . . 5348 1 209 . 1 1 31 31 GLU HG2 H 1 2.25 . . 1 . . . . . . . . . 5348 1 210 . 1 1 31 31 GLU HG3 H 1 2.25 . . 1 . . . . . . . . . 5348 1 211 . 1 1 32 32 GLU H H 1 8.73 . . 1 . . . . . . . . . 5348 1 212 . 1 1 32 32 GLU HA H 1 5.41 . . 1 . . . . . . . . . 5348 1 213 . 1 1 32 32 GLU HB2 H 1 1.96 . . 1 . . . . . . . . . 5348 1 214 . 1 1 32 32 GLU HB3 H 1 1.96 . . 1 . . . . . . . . . 5348 1 215 . 1 1 32 32 GLU HG2 H 1 2.40 . . 2 . . . . . . . . . 5348 1 216 . 1 1 32 32 GLU HG3 H 1 2.65 . . 2 . . . . . . . . . 5348 1 217 . 1 1 33 33 HIS H H 1 9.05 . . 1 . . . . . . . . . 5348 1 218 . 1 1 33 33 HIS HA H 1 4.85 . . 1 . . . . . . . . . 5348 1 219 . 1 1 33 33 HIS HB2 H 1 2.52 . . 2 . . . . . . . . . 5348 1 220 . 1 1 33 33 HIS HB3 H 1 3.46 . . 2 . . . . . . . . . 5348 1 221 . 1 1 33 33 HIS HD2 H 1 8.62 . . 1 . . . . . . . . . 5348 1 222 . 1 1 33 33 HIS HE1 H 1 6.73 . . 1 . . . . . . . . . 5348 1 223 . 1 1 34 34 ARG H H 1 8.68 . . 1 . . . . . . . . . 5348 1 224 . 1 1 34 34 ARG HA H 1 4.99 . . 1 . . . . . . . . . 5348 1 225 . 1 1 34 34 ARG HB2 H 1 1.47 . . 1 . . . . . . . . . 5348 1 226 . 1 1 34 34 ARG HB3 H 1 1.47 . . 1 . . . . . . . . . 5348 1 227 . 1 1 34 34 ARG HG2 H 1 1.41 . . 2 . . . . . . . . . 5348 1 228 . 1 1 34 34 ARG HG3 H 1 1.71 . . 2 . . . . . . . . . 5348 1 229 . 1 1 34 34 ARG HD2 H 1 3.20 . . 1 . . . . . . . . . 5348 1 230 . 1 1 34 34 ARG HD3 H 1 3.20 . . 1 . . . . . . . . . 5348 1 231 . 1 1 34 34 ARG HE H 1 7.43 . . 1 . . . . . . . . . 5348 1 232 . 1 1 35 35 ASN H H 1 7.65 . . 1 . . . . . . . . . 5348 1 233 . 1 1 35 35 ASN HA H 1 5.02 . . 1 . . . . . . . . . 5348 1 234 . 1 1 35 35 ASN HB2 H 1 2.98 . . 1 . . . . . . . . . 5348 1 235 . 1 1 35 35 ASN HB3 H 1 2.62 . . 1 . . . . . . . . . 5348 1 236 . 1 1 35 35 ASN HD21 H 1 6.66 . . 2 . . . . . . . . . 5348 1 237 . 1 1 35 35 ASN HD22 H 1 7.58 . . 2 . . . . . . . . . 5348 1 238 . 1 1 36 36 MET H H 1 8.99 . . 1 . . . . . . . . . 5348 1 239 . 1 1 36 36 MET HA H 1 4.02 . . 1 . . . . . . . . . 5348 1 240 . 1 1 36 36 MET HB2 H 1 2.12 . . 1 . . . . . . . . . 5348 1 241 . 1 1 36 36 MET HB3 H 1 2.12 . . 1 . . . . . . . . . 5348 1 242 . 1 1 36 36 MET HG2 H 1 2.65 . . 1 . . . . . . . . . 5348 1 243 . 1 1 36 36 MET HG3 H 1 2.65 . . 1 . . . . . . . . . 5348 1 244 . 1 1 37 37 CYS H H 1 8.24 . . 1 . . . . . . . . . 5348 1 245 . 1 1 37 37 CYS HA H 1 2.32 . . 1 . . . . . . . . . 5348 1 246 . 1 1 37 37 CYS HB2 H 1 3.28 . . 1 . . . . . . . . . 5348 1 247 . 1 1 37 37 CYS HB3 H 1 3.28 . . 1 . . . . . . . . . 5348 1 248 . 1 1 38 38 ALA H H 1 8.26 . . 1 . . . . . . . . . 5348 1 249 . 1 1 38 38 ALA HA H 1 3.79 . . 1 . . . . . . . . . 5348 1 250 . 1 1 38 38 ALA HB1 H 1 1.28 . . 1 . . . . . . . . . 5348 1 251 . 1 1 38 38 ALA HB2 H 1 1.28 . . 1 . . . . . . . . . 5348 1 252 . 1 1 38 38 ALA HB3 H 1 1.28 . . 1 . . . . . . . . . 5348 1 253 . 1 1 39 39 LEU H H 1 7.45 . . 1 . . . . . . . . . 5348 1 254 . 1 1 39 39 LEU HA H 1 3.89 . . 1 . . . . . . . . . 5348 1 255 . 1 1 39 39 LEU HB2 H 1 1.27 . . 1 . . . . . . . . . 5348 1 256 . 1 1 39 39 LEU HB3 H 1 1.41 . . 1 . . . . . . . . . 5348 1 257 . 1 1 39 39 LEU HG H 1 1.00 . . 1 . . . . . . . . . 5348 1 258 . 1 1 39 39 LEU HD11 H 1 -0.10 . . 1 . . . . . . . . . 5348 1 259 . 1 1 39 39 LEU HD12 H 1 -0.10 . . 1 . . . . . . . . . 5348 1 260 . 1 1 39 39 LEU HD13 H 1 -0.10 . . 1 . . . . . . . . . 5348 1 261 . 1 1 39 39 LEU HD21 H 1 0.13 . . 1 . . . . . . . . . 5348 1 262 . 1 1 39 39 LEU HD22 H 1 0.13 . . 1 . . . . . . . . . 5348 1 263 . 1 1 39 39 LEU HD23 H 1 0.13 . . 1 . . . . . . . . . 5348 1 264 . 1 1 40 40 CYS H H 1 8.18 . . 1 . . . . . . . . . 5348 1 265 . 1 1 40 40 CYS HA H 1 4.67 . . 1 . . . . . . . . . 5348 1 266 . 1 1 40 40 CYS HB2 H 1 2.79 . . 1 . . . . . . . . . 5348 1 267 . 1 1 40 40 CYS HB3 H 1 2.79 . . 1 . . . . . . . . . 5348 1 268 . 1 1 41 41 CYS H H 1 7.63 . . 1 . . . . . . . . . 5348 1 269 . 1 1 41 41 CYS HA H 1 4.26 . . 1 . . . . . . . . . 5348 1 270 . 1 1 41 41 CYS HB2 H 1 3.03 . . 1 . . . . . . . . . 5348 1 271 . 1 1 41 41 CYS HB3 H 1 3.29 . . 1 . . . . . . . . . 5348 1 272 . 1 1 42 42 GLU H H 1 7.20 . . 1 . . . . . . . . . 5348 1 273 . 1 1 42 42 GLU HA H 1 3.98 . . 1 . . . . . . . . . 5348 1 274 . 1 1 42 42 GLU HB2 H 1 1.58 . . 2 . . . . . . . . . 5348 1 275 . 1 1 42 42 GLU HB3 H 1 1.86 . . 2 . . . . . . . . . 5348 1 276 . 1 1 42 42 GLU HG2 H 1 2.16 . . 2 . . . . . . . . . 5348 1 277 . 1 1 42 42 GLU HG3 H 1 2.36 . . 2 . . . . . . . . . 5348 1 278 . 1 1 43 43 HIS H H 1 8.07 . . 1 . . . . . . . . . 5348 1 279 . 1 1 43 43 HIS HA H 1 5.14 . . 1 . . . . . . . . . 5348 1 280 . 1 1 43 43 HIS HB2 H 1 3.25 . . 1 . . . . . . . . . 5348 1 281 . 1 1 43 43 HIS HB3 H 1 3.25 . . 1 . . . . . . . . . 5348 1 282 . 1 1 43 43 HIS HD2 H 1 8.69 . . 1 . . . . . . . . . 5348 1 283 . 1 1 43 43 HIS HE1 H 1 6.85 . . 1 . . . . . . . . . 5348 1 284 . 1 1 44 44 PRO HA H 1 4.89 . . 1 . . . . . . . . . 5348 1 285 . 1 1 44 44 PRO HB2 H 1 2.45 . . 1 . . . . . . . . . 5348 1 286 . 1 1 44 44 PRO HB3 H 1 2.45 . . 1 . . . . . . . . . 5348 1 287 . 1 1 44 44 PRO HG2 H 1 1.95 . . 2 . . . . . . . . . 5348 1 288 . 1 1 44 44 PRO HG3 H 1 2.08 . . 2 . . . . . . . . . 5348 1 289 . 1 1 44 44 PRO HD2 H 1 3.42 . . 2 . . . . . . . . . 5348 1 290 . 1 1 44 44 PRO HD3 H 1 3.58 . . 2 . . . . . . . . . 5348 1 291 . 1 1 45 45 GLY H H 1 8.66 . . 1 . . . . . . . . . 5348 1 292 . 1 1 45 45 GLY HA2 H 1 3.86 . . 2 . . . . . . . . . 5348 1 293 . 1 1 45 45 GLY HA3 H 1 4.23 . . 2 . . . . . . . . . 5348 1 294 . 1 1 46 46 GLY H H 1 8.20 . . 1 . . . . . . . . . 5348 1 295 . 1 1 46 46 GLY HA2 H 1 3.57 . . 2 . . . . . . . . . 5348 1 296 . 1 1 46 46 GLY HA3 H 1 4.63 . . 2 . . . . . . . . . 5348 1 297 . 1 1 47 47 PHE H H 1 6.89 . . 1 . . . . . . . . . 5348 1 298 . 1 1 47 47 PHE HA H 1 5.03 . . 1 . . . . . . . . . 5348 1 299 . 1 1 47 47 PHE HB2 H 1 3.23 . . 2 . . . . . . . . . 5348 1 300 . 1 1 47 47 PHE HB3 H 1 3.42 . . 2 . . . . . . . . . 5348 1 301 . 1 1 47 47 PHE HD1 H 1 6.87 . . 1 . . . . . . . . . 5348 1 302 . 1 1 47 47 PHE HD2 H 1 6.87 . . 1 . . . . . . . . . 5348 1 303 . 1 1 47 47 PHE HE1 H 1 7.14 . . 1 . . . . . . . . . 5348 1 304 . 1 1 47 47 PHE HE2 H 1 7.14 . . 1 . . . . . . . . . 5348 1 305 . 1 1 47 47 PHE HZ H 1 6.84 . . 1 . . . . . . . . . 5348 1 306 . 1 1 48 48 GLU H H 1 9.05 . . 1 . . . . . . . . . 5348 1 307 . 1 1 48 48 GLU HA H 1 5.29 . . 1 . . . . . . . . . 5348 1 308 . 1 1 48 48 GLU HB2 H 1 2.15 . . 2 . . . . . . . . . 5348 1 309 . 1 1 48 48 GLU HB3 H 1 2.24 . . 2 . . . . . . . . . 5348 1 310 . 1 1 48 48 GLU HG2 H 1 2.53 . . 1 . . . . . . . . . 5348 1 311 . 1 1 48 48 GLU HG3 H 1 2.53 . . 1 . . . . . . . . . 5348 1 312 . 1 1 49 49 TYR H H 1 9.04 . . 1 . . . . . . . . . 5348 1 313 . 1 1 49 49 TYR HA H 1 5.70 . . 1 . . . . . . . . . 5348 1 314 . 1 1 49 49 TYR HB2 H 1 3.15 . . 1 . . . . . . . . . 5348 1 315 . 1 1 49 49 TYR HB3 H 1 2.88 . . 1 . . . . . . . . . 5348 1 316 . 1 1 49 49 TYR HD1 H 1 6.79 . . 1 . . . . . . . . . 5348 1 317 . 1 1 49 49 TYR HD2 H 1 6.79 . . 1 . . . . . . . . . 5348 1 318 . 1 1 49 49 TYR HE1 H 1 6.52 . . 1 . . . . . . . . . 5348 1 319 . 1 1 49 49 TYR HE2 H 1 6.52 . . 1 . . . . . . . . . 5348 1 320 . 1 1 50 50 SER H H 1 8.60 . . 1 . . . . . . . . . 5348 1 321 . 1 1 50 50 SER HA H 1 4.62 . . 1 . . . . . . . . . 5348 1 322 . 1 1 50 50 SER HB2 H 1 3.83 . . 1 . . . . . . . . . 5348 1 323 . 1 1 50 50 SER HB3 H 1 3.83 . . 1 . . . . . . . . . 5348 1 324 . 1 1 51 51 ASN H H 1 8.86 . . 1 . . . . . . . . . 5348 1 325 . 1 1 51 51 ASN HA H 1 4.97 . . 1 . . . . . . . . . 5348 1 326 . 1 1 51 51 ASN HB2 H 1 2.78 . . 2 . . . . . . . . . 5348 1 327 . 1 1 51 51 ASN HB3 H 1 2.92 . . 2 . . . . . . . . . 5348 1 328 . 1 1 51 51 ASN HD21 H 1 6.99 . . 2 . . . . . . . . . 5348 1 329 . 1 1 51 51 ASN HD22 H 1 7.62 . . 2 . . . . . . . . . 5348 1 330 . 1 1 52 52 GLY H H 1 8.52 . . 1 . . . . . . . . . 5348 1 331 . 1 1 52 52 GLY HA2 H 1 3.64 . . 2 . . . . . . . . . 5348 1 332 . 1 1 52 52 GLY HA3 H 1 4.50 . . 2 . . . . . . . . . 5348 1 333 . 1 1 53 53 PRO HA H 1 4.22 . . 1 . . . . . . . . . 5348 1 334 . 1 1 53 53 PRO HB2 H 1 2.25 . . 1 . . . . . . . . . 5348 1 335 . 1 1 53 53 PRO HB3 H 1 2.25 . . 1 . . . . . . . . . 5348 1 336 . 1 1 53 53 PRO HG2 H 1 1.95 . . 1 . . . . . . . . . 5348 1 337 . 1 1 53 53 PRO HG3 H 1 1.95 . . 1 . . . . . . . . . 5348 1 338 . 1 1 53 53 PRO HD2 H 1 3.49 . . 2 . . . . . . . . . 5348 1 339 . 1 1 53 53 PRO HD3 H 1 3.63 . . 2 . . . . . . . . . 5348 1 340 . 1 1 54 54 CYS H H 1 8.75 . . 1 . . . . . . . . . 5348 1 341 . 1 1 54 54 CYS HA H 1 4.75 . . 1 . . . . . . . . . 5348 1 342 . 1 1 54 54 CYS HB2 H 1 2.82 . . 2 . . . . . . . . . 5348 1 343 . 1 1 54 54 CYS HB3 H 1 3.06 . . 2 . . . . . . . . . 5348 1 344 . 1 1 55 55 GLU H H 1 8.07 . . 1 . . . . . . . . . 5348 1 345 . 1 1 55 55 GLU HA H 1 4.28 . . 1 . . . . . . . . . 5348 1 346 . 1 1 55 55 GLU HB2 H 1 1.92 . . 2 . . . . . . . . . 5348 1 347 . 1 1 55 55 GLU HB3 H 1 2.14 . . 2 . . . . . . . . . 5348 1 348 . 1 1 55 55 GLU HG2 H 1 2.36 . . 1 . . . . . . . . . 5348 1 349 . 1 1 55 55 GLU HG3 H 1 2.36 . . 1 . . . . . . . . . 5348 1 stop_ save_