data_17988 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17988 _Entry.Title ; Evolutionary diversification of Mesobuthus {alpha}-scorpion toxins affecting sodium channels. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-09 _Entry.Accession_date 2011-10-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Shunyi Zhu . . . 17988 2 Steve Peigneur . . . 17988 3 Bin Gao . . . 17988 4 Xiuxiu Lu . . . 17988 5 Chunyang Cao . . . 17988 6 Jan Tytgat . . . 17988 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17988 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Mesobuthus -Scorpion' . 17988 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17988 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 422 17988 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 2 . . 2012-02-14 2011-10-09 update BMRB 'update entry citation' 17988 1 . . 2011-11-17 2011-10-09 original author 'original release' 17988 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LKB 'BMRB Entry Tracking System' 17988 stop_ save_ ############### # Citations # ############### save_MCP _Citation.Sf_category citations _Citation.Sf_framecode MCP _Citation.Entry_ID 17988 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21969612 _Citation.Full_citation . _Citation.Title 'Evolutionary Diversification of Mesobuthus -Scorpion Toxins Affecting Sodium Channels.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell Proteomics' _Citation.Journal_name_full 'Molecular & cellular proteomics : MCP' _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shunyi Zhu . . . 17988 1 2 Steve Peigneur . . . 17988 1 3 Bin Gao . . . 17988 1 4 Xiuxiu Lu . . . 17988 1 5 Chunyang Cao . . . 17988 1 6 Jan Tytgat . . . 17988 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17988 _Assembly.ID 1 _Assembly.Name 'Mesobuthus {alpha}-scorpion toxins affecting sodium channels' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Mesobuthus {alpha}-scorpion toxins affecting sodium channels' 1 $entity A . yes native no no . . . 17988 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 65 65 SG . . . . . . . . . . 17988 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . 17988 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . 17988 1 4 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . 17988 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 17988 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ARDAYIAKPHNCVYECFDAF SSYCNGVCTKNGAKSGYCQI LGTYGNGCWCIALPDNVPIR IPGKCH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7187.264 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2LKB . "Evolutionary Diversification Of Mesobuthus Alpha-Scorpion Toxins Affecting Sodium Channels" . . . . . 100.00 66 100.00 100.00 4.35e-40 . . . . 17988 1 2 no GB ABR21068 . "venom sodium channel toxin-6 [Mesobuthus eupeus]" . . . . . 100.00 86 98.48 98.48 2.20e-40 . . . . 17988 1 3 no GB ADF49571 . "venom sodium channel toxin 5, partial [Mesobuthus eupeus]" . . . . . 100.00 67 98.48 98.48 1.92e-39 . . . . 17988 1 4 no GB ADF49572 . "venom sodium channel toxin 8 [Mesobuthus eupeus]" . . . . . 100.00 67 96.97 96.97 2.19e-38 . . . . 17988 1 5 no GB ADF49573 . "venom sodium channel toxin 4, partial [Mesobuthus eupeus]" . . . . . 100.00 67 96.97 96.97 1.31e-38 . . . . 17988 1 6 no GB ADT82852 . "sodium channel neurotoxin alpha type NaTxalpha-6 [Mesobuthus eupeus]" . . . . . 100.00 74 98.48 98.48 1.89e-39 . . . . 17988 1 7 no SP P86404 . "RecName: Full=Neurotoxin MeuNaTx-4 [Mesobuthus eupeus]" . . . . . 100.00 66 98.48 98.48 2.73e-39 . . . . 17988 1 8 no SP P86405 . "RecName: Full=Neurotoxin MeuNaTx-5 [Mesobuthus eupeus]" . . . . . 100.00 66 100.00 100.00 4.35e-40 . . . . 17988 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 . 17988 1 2 . ARG . 17988 1 3 . ASP . 17988 1 4 . ALA . 17988 1 5 . TYR . 17988 1 6 . ILE . 17988 1 7 . ALA . 17988 1 8 . LYS . 17988 1 9 . PRO . 17988 1 10 . HIS . 17988 1 11 . ASN . 17988 1 12 . CYS . 17988 1 13 . VAL . 17988 1 14 . TYR . 17988 1 15 . GLU . 17988 1 16 . CYS . 17988 1 17 . PHE . 17988 1 18 . ASP . 17988 1 19 . ALA . 17988 1 20 . PHE . 17988 1 21 . SER . 17988 1 22 . SER . 17988 1 23 . TYR . 17988 1 24 . CYS . 17988 1 25 . ASN . 17988 1 26 . GLY . 17988 1 27 . VAL . 17988 1 28 . CYS . 17988 1 29 . THR . 17988 1 30 . LYS . 17988 1 31 . ASN . 17988 1 32 . GLY . 17988 1 33 . ALA . 17988 1 34 . LYS . 17988 1 35 . SER . 17988 1 36 . GLY . 17988 1 37 . TYR . 17988 1 38 . CYS . 17988 1 39 . GLN . 17988 1 40 . ILE . 17988 1 41 . LEU . 17988 1 42 . GLY . 17988 1 43 . THR . 17988 1 44 . TYR . 17988 1 45 . GLY . 17988 1 46 . ASN . 17988 1 47 . GLY . 17988 1 48 . CYS . 17988 1 49 . TRP . 17988 1 50 . CYS . 17988 1 51 . ILE . 17988 1 52 . ALA . 17988 1 53 . LEU . 17988 1 54 . PRO . 17988 1 55 . ASP . 17988 1 56 . ASN . 17988 1 57 . VAL . 17988 1 58 . PRO . 17988 1 59 . ILE . 17988 1 60 . ARG . 17988 1 61 . ILE . 17988 1 62 . PRO . 17988 1 63 . GLY . 17988 1 64 . LYS . 17988 1 65 . CYS . 17988 1 66 . HIS . 17988 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 17988 1 . ARG 2 2 17988 1 . ASP 3 3 17988 1 . ALA 4 4 17988 1 . TYR 5 5 17988 1 . ILE 6 6 17988 1 . ALA 7 7 17988 1 . LYS 8 8 17988 1 . PRO 9 9 17988 1 . HIS 10 10 17988 1 . ASN 11 11 17988 1 . CYS 12 12 17988 1 . VAL 13 13 17988 1 . TYR 14 14 17988 1 . GLU 15 15 17988 1 . CYS 16 16 17988 1 . PHE 17 17 17988 1 . ASP 18 18 17988 1 . ALA 19 19 17988 1 . PHE 20 20 17988 1 . SER 21 21 17988 1 . SER 22 22 17988 1 . TYR 23 23 17988 1 . CYS 24 24 17988 1 . ASN 25 25 17988 1 . GLY 26 26 17988 1 . VAL 27 27 17988 1 . CYS 28 28 17988 1 . THR 29 29 17988 1 . LYS 30 30 17988 1 . ASN 31 31 17988 1 . GLY 32 32 17988 1 . ALA 33 33 17988 1 . LYS 34 34 17988 1 . SER 35 35 17988 1 . GLY 36 36 17988 1 . TYR 37 37 17988 1 . CYS 38 38 17988 1 . GLN 39 39 17988 1 . ILE 40 40 17988 1 . LEU 41 41 17988 1 . GLY 42 42 17988 1 . THR 43 43 17988 1 . TYR 44 44 17988 1 . GLY 45 45 17988 1 . ASN 46 46 17988 1 . GLY 47 47 17988 1 . CYS 48 48 17988 1 . TRP 49 49 17988 1 . CYS 50 50 17988 1 . ILE 51 51 17988 1 . ALA 52 52 17988 1 . LEU 53 53 17988 1 . PRO 54 54 17988 1 . ASP 55 55 17988 1 . ASN 56 56 17988 1 . VAL 57 57 17988 1 . PRO 58 58 17988 1 . ILE 59 59 17988 1 . ARG 60 60 17988 1 . ILE 61 61 17988 1 . PRO 62 62 17988 1 . GLY 63 63 17988 1 . LYS 64 64 17988 1 . CYS 65 65 17988 1 . HIS 66 66 17988 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 17988 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 34646 organism . 'Mesobuthus eupeus' scorpions . Eukaryota Metazoa Mesobuthus eupeus . . . . . . . . . . . . . . . . . . . . . . 17988 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 17988 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17988 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17988 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17988 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17988 1 3 D2O 'natural abundance' . . . . . . 90 . . % . . . . 17988 1 4 entity 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 17988 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17988 _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 'ionic strength' 0.05 . M 17988 1 pH 4.0 . pH 17988 1 pressure 1 . atm 17988 1 temperature 298 . K 17988 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17988 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 17988 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17988 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17988 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17988 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 17988 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 17988 _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 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17988 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17988 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17988 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17988 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.76 internal direct 1.000000000 . . . . . . . . . 17988 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17988 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_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 1H-1H TOCSY' . . . 17988 1 2 '2D 1H-1H NOESY' . . . 17988 1 3 '2D DQF-COSY' . . . 17988 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.192 0.011 . 1 . . . A 1 ALA HA . 17988 1 2 . 1 1 1 1 ALA HB1 H 1 1.315 0.017 . 1 . . . A 1 ALA MB . 17988 1 3 . 1 1 1 1 ALA HB2 H 1 1.315 0.017 . 1 . . . A 1 ALA MB . 17988 1 4 . 1 1 1 1 ALA HB3 H 1 1.315 0.017 . 1 . . . A 1 ALA MB . 17988 1 5 . 1 1 2 2 ARG H H 1 7.202 0.010 . 1 . . . A 2 ARG H . 17988 1 6 . 1 1 2 2 ARG HA H 1 4.263 0.043 . 1 . . . A 2 ARG HA . 17988 1 7 . 1 1 2 2 ARG HB2 H 1 1.806 0.022 . 2 . . . A 2 ARG HB2 . 17988 1 8 . 1 1 2 2 ARG HB3 H 1 1.748 0.017 . 2 . . . A 2 ARG HB3 . 17988 1 9 . 1 1 2 2 ARG HG2 H 1 1.613 0.009 . 2 . . . A 2 ARG HG2 . 17988 1 10 . 1 1 2 2 ARG HG3 H 1 0.621 0.002 . 2 . . . A 2 ARG HG3 . 17988 1 11 . 1 1 2 2 ARG HD2 H 1 3.163 0.005 . 2 . . . A 2 ARG HD2 . 17988 1 12 . 1 1 2 2 ARG HD3 H 1 2.926 0.012 . 2 . . . A 2 ARG HD3 . 17988 1 13 . 1 1 3 3 ASP H H 1 8.627 0.018 . 1 . . . A 3 ASP H . 17988 1 14 . 1 1 3 3 ASP HA H 1 3.953 0.016 . 1 . . . A 3 ASP HA . 17988 1 15 . 1 1 3 3 ASP HB2 H 1 2.921 0.131 . 2 . . . A 3 ASP HB2 . 17988 1 16 . 1 1 3 3 ASP HB3 H 1 2.710 0.035 . 2 . . . A 3 ASP HB3 . 17988 1 17 . 1 1 4 4 ALA H H 1 7.579 0.027 . 1 . . . A 4 ALA H . 17988 1 18 . 1 1 4 4 ALA HA H 1 3.281 0.044 . 1 . . . A 4 ALA HA . 17988 1 19 . 1 1 4 4 ALA HB1 H 1 1.091 0.000 . 1 . . . A 4 ALA MB . 17988 1 20 . 1 1 4 4 ALA HB2 H 1 1.091 0.000 . 1 . . . A 4 ALA MB . 17988 1 21 . 1 1 4 4 ALA HB3 H 1 1.091 0.000 . 1 . . . A 4 ALA MB . 17988 1 22 . 1 1 5 5 TYR H H 1 8.192 0.016 . 1 . . . A 5 TYR H . 17988 1 23 . 1 1 5 5 TYR HA H 1 4.463 0.034 . 1 . . . A 5 TYR HA . 17988 1 24 . 1 1 5 5 TYR HB2 H 1 2.967 0.026 . 2 . . . A 5 TYR HB2 . 17988 1 25 . 1 1 5 5 TYR HB3 H 1 2.941 0.013 . 2 . . . A 5 TYR HB3 . 17988 1 26 . 1 1 5 5 TYR HD1 H 1 6.542 0.011 . 3 . . . A 5 TYR HD1 . 17988 1 27 . 1 1 5 5 TYR HD2 H 1 6.664 0.036 . 3 . . . A 5 TYR HD2 . 17988 1 28 . 1 1 5 5 TYR HE1 H 1 7.233 0.006 . 3 . . . A 5 TYR HE1 . 17988 1 29 . 1 1 5 5 TYR HE2 H 1 7.233 0.006 . 3 . . . A 5 TYR HE2 . 17988 1 30 . 1 1 6 6 ILE H H 1 8.258 0.014 . 1 . . . A 6 ILE H . 17988 1 31 . 1 1 6 6 ILE HA H 1 4.421 0.011 . 1 . . . A 6 ILE HA . 17988 1 32 . 1 1 6 6 ILE HB H 1 1.755 0.027 . 1 . . . A 6 ILE HB . 17988 1 33 . 1 1 6 6 ILE HG12 H 1 1.285 0.007 . 2 . . . A 6 ILE HG12 . 17988 1 34 . 1 1 6 6 ILE HG13 H 1 1.264 0.007 . 2 . . . A 6 ILE HG13 . 17988 1 35 . 1 1 6 6 ILE HD11 H 1 0.572 0.039 . 1 . . . A 6 ILE MD . 17988 1 36 . 1 1 6 6 ILE HD12 H 1 0.572 0.039 . 1 . . . A 6 ILE MD . 17988 1 37 . 1 1 6 6 ILE HD13 H 1 0.572 0.039 . 1 . . . A 6 ILE MD . 17988 1 38 . 1 1 7 7 ALA H H 1 8.803 0.003 . 1 . . . A 7 ALA H . 17988 1 39 . 1 1 7 7 ALA HA H 1 4.207 0.020 . 1 . . . A 7 ALA HA . 17988 1 40 . 1 1 7 7 ALA HB1 H 1 1.055 0.045 . 1 . . . A 7 ALA MB . 17988 1 41 . 1 1 7 7 ALA HB2 H 1 1.055 0.045 . 1 . . . A 7 ALA MB . 17988 1 42 . 1 1 7 7 ALA HB3 H 1 1.055 0.045 . 1 . . . A 7 ALA MB . 17988 1 43 . 1 1 8 8 LYS H H 1 7.091 0.019 . 1 . . . A 8 LYS H . 17988 1 44 . 1 1 8 8 LYS HA H 1 4.194 0.023 . 1 . . . A 8 LYS HA . 17988 1 45 . 1 1 8 8 LYS HB2 H 1 2.531 0.026 . 2 . . . A 8 LYS HB2 . 17988 1 46 . 1 1 8 8 LYS HB3 H 1 2.263 0.013 . 2 . . . A 8 LYS HB3 . 17988 1 47 . 1 1 8 8 LYS HG2 H 1 1.441 0.004 . 2 . . . A 8 LYS HG2 . 17988 1 48 . 1 1 8 8 LYS HG3 H 1 1.325 0.002 . 2 . . . A 8 LYS HG3 . 17988 1 49 . 1 1 8 8 LYS HD2 H 1 2.356 0.002 . 2 . . . A 8 LYS HD2 . 17988 1 50 . 1 1 8 8 LYS HD3 H 1 2.356 0.002 . 2 . . . A 8 LYS HD3 . 17988 1 51 . 1 1 8 8 LYS HE2 H 1 3.352 0.032 . 2 . . . A 8 LYS HE2 . 17988 1 52 . 1 1 8 8 LYS HE3 H 1 3.062 0.006 . 2 . . . A 8 LYS HE3 . 17988 1 53 . 1 1 9 9 PRO HA H 1 5.213 0.037 . 1 . . . A 9 PRO HA . 17988 1 54 . 1 1 9 9 PRO HB2 H 1 3.080 0.008 . 2 . . . A 9 PRO HB2 . 17988 1 55 . 1 1 9 9 PRO HB3 H 1 2.947 0.000 . 2 . . . A 9 PRO HB3 . 17988 1 56 . 1 1 9 9 PRO HG2 H 1 2.621 0.031 . 2 . . . A 9 PRO HG2 . 17988 1 57 . 1 1 9 9 PRO HG3 H 1 2.621 0.031 . 2 . . . A 9 PRO HG3 . 17988 1 58 . 1 1 9 9 PRO HD2 H 1 3.821 0.006 . 2 . . . A 9 PRO HD2 . 17988 1 59 . 1 1 9 9 PRO HD3 H 1 3.821 0.006 . 2 . . . A 9 PRO HD3 . 17988 1 60 . 1 1 10 10 HIS H H 1 8.570 0.012 . 1 . . . A 10 HIS H . 17988 1 61 . 1 1 10 10 HIS HA H 1 4.682 0.018 . 1 . . . A 10 HIS HA . 17988 1 62 . 1 1 10 10 HIS HB2 H 1 3.384 0.006 . 2 . . . A 10 HIS HB2 . 17988 1 63 . 1 1 10 10 HIS HB3 H 1 3.005 0.004 . 2 . . . A 10 HIS HB3 . 17988 1 64 . 1 1 10 10 HIS HD1 H 1 7.340 0.032 . 1 . . . A 10 HIS HD1 . 17988 1 65 . 1 1 10 10 HIS HD2 H 1 7.343 0.009 . 1 . . . A 10 HIS HD2 . 17988 1 66 . 1 1 10 10 HIS HE1 H 1 8.602 0.019 . 1 . . . A 10 HIS HE1 . 17988 1 67 . 1 1 11 11 ASN H H 1 8.853 0.021 . 1 . . . A 11 ASN H . 17988 1 68 . 1 1 11 11 ASN HA H 1 4.682 0.018 . 1 . . . A 11 ASN HA . 17988 1 69 . 1 1 11 11 ASN HB2 H 1 3.278 0.036 . 2 . . . A 11 ASN HB2 . 17988 1 70 . 1 1 11 11 ASN HB3 H 1 3.010 0.013 . 2 . . . A 11 ASN HB3 . 17988 1 71 . 1 1 11 11 ASN HD21 H 1 9.473 0.002 . 2 . . . A 11 ASN HD21 . 17988 1 72 . 1 1 11 11 ASN HD22 H 1 9.973 0.009 . 2 . . . A 11 ASN HD22 . 17988 1 73 . 1 1 12 12 CYS H H 1 8.139 0.028 . 1 . . . A 12 CYS H . 17988 1 74 . 1 1 12 12 CYS HA H 1 4.081 0.014 . 1 . . . A 12 CYS HA . 17988 1 75 . 1 1 12 12 CYS HB2 H 1 2.784 0.032 . 2 . . . A 12 CYS HB2 . 17988 1 76 . 1 1 12 12 CYS HB3 H 1 2.693 0.020 . 2 . . . A 12 CYS HB3 . 17988 1 77 . 1 1 13 13 VAL H H 1 8.617 0.062 . 1 . . . A 13 VAL H . 17988 1 78 . 1 1 13 13 VAL HA H 1 3.834 0.003 . 1 . . . A 13 VAL HA . 17988 1 79 . 1 1 13 13 VAL HB H 1 2.524 0.071 . 1 . . . A 13 VAL HB . 17988 1 80 . 1 1 13 13 VAL HG11 H 1 0.780 0.004 . 2 . . . A 13 VAL MG1 . 17988 1 81 . 1 1 13 13 VAL HG12 H 1 0.780 0.004 . 2 . . . A 13 VAL MG1 . 17988 1 82 . 1 1 13 13 VAL HG13 H 1 0.780 0.004 . 2 . . . A 13 VAL MG1 . 17988 1 83 . 1 1 13 13 VAL HG21 H 1 0.610 0.007 . 2 . . . A 13 VAL MG2 . 17988 1 84 . 1 1 13 13 VAL HG22 H 1 0.610 0.007 . 2 . . . A 13 VAL MG2 . 17988 1 85 . 1 1 13 13 VAL HG23 H 1 0.610 0.007 . 2 . . . A 13 VAL MG2 . 17988 1 86 . 1 1 14 14 TYR H H 1 8.317 0.018 . 1 . . . A 14 TYR H . 17988 1 87 . 1 1 14 14 TYR HA H 1 5.246 0.013 . 1 . . . A 14 TYR HA . 17988 1 88 . 1 1 14 14 TYR HB2 H 1 3.553 0.060 . 2 . . . A 14 TYR HB2 . 17988 1 89 . 1 1 14 14 TYR HB3 H 1 3.553 0.060 . 2 . . . A 14 TYR HB3 . 17988 1 90 . 1 1 14 14 TYR HD1 H 1 6.756 0.017 . 3 . . . A 14 TYR HD1 . 17988 1 91 . 1 1 14 14 TYR HD2 H 1 6.756 0.017 . 3 . . . A 14 TYR HD2 . 17988 1 92 . 1 1 14 14 TYR HE1 H 1 6.708 0.023 . 3 . . . A 14 TYR HE1 . 17988 1 93 . 1 1 14 14 TYR HE2 H 1 6.708 0.023 . 3 . . . A 14 TYR HE2 . 17988 1 94 . 1 1 15 15 GLU H H 1 8.549 0.022 . 1 . . . A 15 GLU H . 17988 1 95 . 1 1 15 15 GLU HA H 1 4.369 0.011 . 1 . . . A 15 GLU HA . 17988 1 96 . 1 1 15 15 GLU HB2 H 1 1.983 0.033 . 2 . . . A 15 GLU HB2 . 17988 1 97 . 1 1 15 15 GLU HB3 H 1 1.983 0.033 . 2 . . . A 15 GLU HB3 . 17988 1 98 . 1 1 15 15 GLU HG2 H 1 2.333 0.034 . 2 . . . A 15 GLU HG2 . 17988 1 99 . 1 1 15 15 GLU HG3 H 1 2.333 0.034 . 2 . . . A 15 GLU HG3 . 17988 1 100 . 1 1 16 16 CYS H H 1 8.085 0.046 . 1 . . . A 16 CYS H . 17988 1 101 . 1 1 16 16 CYS HA H 1 4.440 0.052 . 1 . . . A 16 CYS HA . 17988 1 102 . 1 1 16 16 CYS HB2 H 1 2.934 0.037 . 2 . . . A 16 CYS HB2 . 17988 1 103 . 1 1 16 16 CYS HB3 H 1 2.650 0.011 . 2 . . . A 16 CYS HB3 . 17988 1 104 . 1 1 17 17 PHE H H 1 9.325 0.031 . 1 . . . A 17 PHE H . 17988 1 105 . 1 1 17 17 PHE HA H 1 3.845 0.006 . 1 . . . A 17 PHE HA . 17988 1 106 . 1 1 17 17 PHE HB2 H 1 3.206 0.026 . 2 . . . A 17 PHE HB2 . 17988 1 107 . 1 1 17 17 PHE HB3 H 1 3.142 0.013 . 2 . . . A 17 PHE HB3 . 17988 1 108 . 1 1 17 17 PHE HD1 H 1 6.644 0.012 . 3 . . . A 17 PHE HD1 . 17988 1 109 . 1 1 17 17 PHE HD2 H 1 6.888 0.029 . 3 . . . A 17 PHE HD2 . 17988 1 110 . 1 1 17 17 PHE HE1 H 1 7.248 0.008 . 3 . . . A 17 PHE HE1 . 17988 1 111 . 1 1 17 17 PHE HE2 H 1 7.248 0.008 . 3 . . . A 17 PHE HE2 . 17988 1 112 . 1 1 17 17 PHE HZ H 1 7.090 0.021 . 1 . . . A 17 PHE HZ . 17988 1 113 . 1 1 18 18 ASP H H 1 8.364 0.021 . 1 . . . A 18 ASP H . 17988 1 114 . 1 1 18 18 ASP HA H 1 3.840 0.019 . 1 . . . A 18 ASP HA . 17988 1 115 . 1 1 18 18 ASP HB2 H 1 3.059 0.025 . 2 . . . A 18 ASP HB2 . 17988 1 116 . 1 1 18 18 ASP HB3 H 1 3.059 0.025 . 2 . . . A 18 ASP HB3 . 17988 1 117 . 1 1 19 19 ALA H H 1 7.513 0.005 . 1 . . . A 19 ALA H . 17988 1 118 . 1 1 19 19 ALA HA H 1 4.231 0.006 . 1 . . . A 19 ALA HA . 17988 1 119 . 1 1 19 19 ALA HB1 H 1 1.097 0.028 . 1 . . . A 19 ALA MB . 17988 1 120 . 1 1 19 19 ALA HB2 H 1 1.097 0.028 . 1 . . . A 19 ALA MB . 17988 1 121 . 1 1 19 19 ALA HB3 H 1 1.097 0.028 . 1 . . . A 19 ALA MB . 17988 1 122 . 1 1 20 20 PHE H H 1 7.931 0.012 . 1 . . . A 20 PHE H . 17988 1 123 . 1 1 20 20 PHE HA H 1 4.036 0.023 . 1 . . . A 20 PHE HA . 17988 1 124 . 1 1 20 20 PHE HB2 H 1 3.186 0.015 . 2 . . . A 20 PHE HB2 . 17988 1 125 . 1 1 20 20 PHE HB3 H 1 3.186 0.015 . 2 . . . A 20 PHE HB3 . 17988 1 126 . 1 1 20 20 PHE HD1 H 1 6.872 0.004 . 3 . . . A 20 PHE HD1 . 17988 1 127 . 1 1 20 20 PHE HD2 H 1 6.872 0.004 . 3 . . . A 20 PHE HD2 . 17988 1 128 . 1 1 21 21 SER H H 1 8.909 0.024 . 1 . . . A 21 SER H . 17988 1 129 . 1 1 21 21 SER HA H 1 4.040 0.010 . 1 . . . A 21 SER HA . 17988 1 130 . 1 1 21 21 SER HB2 H 1 3.828 0.012 . 2 . . . A 21 SER HB2 . 17988 1 131 . 1 1 21 21 SER HB3 H 1 3.739 0.030 . 2 . . . A 21 SER HB3 . 17988 1 132 . 1 1 22 22 SER H H 1 7.847 0.014 . 1 . . . A 22 SER H . 17988 1 133 . 1 1 22 22 SER HA H 1 4.276 0.046 . 1 . . . A 22 SER HA . 17988 1 134 . 1 1 22 22 SER HB2 H 1 3.975 0.049 . 2 . . . A 22 SER HB2 . 17988 1 135 . 1 1 22 22 SER HB3 H 1 3.740 0.058 . 2 . . . A 22 SER HB3 . 17988 1 136 . 1 1 23 23 TYR H H 1 8.486 0.012 . 1 . . . A 23 TYR H . 17988 1 137 . 1 1 23 23 TYR HA H 1 4.637 0.052 . 1 . . . A 23 TYR HA . 17988 1 138 . 1 1 23 23 TYR HB2 H 1 3.146 0.015 . 2 . . . A 23 TYR HB2 . 17988 1 139 . 1 1 23 23 TYR HB3 H 1 2.881 0.003 . 2 . . . A 23 TYR HB3 . 17988 1 140 . 1 1 23 23 TYR HD1 H 1 6.773 0.006 . 3 . . . A 23 TYR HD1 . 17988 1 141 . 1 1 23 23 TYR HD2 H 1 7.015 0.056 . 3 . . . A 23 TYR HD2 . 17988 1 142 . 1 1 23 23 TYR HE1 H 1 7.158 0.025 . 3 . . . A 23 TYR HE1 . 17988 1 143 . 1 1 23 23 TYR HE2 H 1 7.158 0.025 . 3 . . . A 23 TYR HE2 . 17988 1 144 . 1 1 24 24 CYS H H 1 9.170 0.005 . 1 . . . A 24 CYS H . 17988 1 145 . 1 1 24 24 CYS HA H 1 4.116 0.065 . 1 . . . A 24 CYS HA . 17988 1 146 . 1 1 24 24 CYS HB2 H 1 2.885 0.012 . 2 . . . A 24 CYS HB2 . 17988 1 147 . 1 1 24 24 CYS HB3 H 1 2.584 0.010 . 2 . . . A 24 CYS HB3 . 17988 1 148 . 1 1 25 25 ASN H H 1 8.592 0.015 . 1 . . . A 25 ASN H . 17988 1 149 . 1 1 25 25 ASN HA H 1 4.165 0.070 . 1 . . . A 25 ASN HA . 17988 1 150 . 1 1 25 25 ASN HB2 H 1 3.402 0.042 . 2 . . . A 25 ASN HB2 . 17988 1 151 . 1 1 25 25 ASN HB3 H 1 3.009 0.004 . 2 . . . A 25 ASN HB3 . 17988 1 152 . 1 1 25 25 ASN HD21 H 1 7.374 0.022 . 2 . . . A 25 ASN HD21 . 17988 1 153 . 1 1 25 25 ASN HD22 H 1 9.966 0.000 . 2 . . . A 25 ASN HD22 . 17988 1 154 . 1 1 26 26 GLY H H 1 8.351 0.017 . 1 . . . A 26 GLY H . 17988 1 155 . 1 1 26 26 GLY HA2 H 1 4.116 0.000 . 2 . . . A 26 GLY HA2 . 17988 1 156 . 1 1 26 26 GLY HA3 H 1 3.951 0.013 . 2 . . . A 26 GLY HA3 . 17988 1 157 . 1 1 27 27 VAL H H 1 7.498 0.039 . 1 . . . A 27 VAL H . 17988 1 158 . 1 1 27 27 VAL HA H 1 3.235 0.028 . 1 . . . A 27 VAL HA . 17988 1 159 . 1 1 27 27 VAL HB H 1 1.507 0.033 . 1 . . . A 27 VAL HB . 17988 1 160 . 1 1 27 27 VAL HG11 H 1 -0.084 0.080 . 2 . . . A 27 VAL MG1 . 17988 1 161 . 1 1 27 27 VAL HG12 H 1 -0.084 0.080 . 2 . . . A 27 VAL MG1 . 17988 1 162 . 1 1 27 27 VAL HG13 H 1 -0.084 0.080 . 2 . . . A 27 VAL MG1 . 17988 1 163 . 1 1 27 27 VAL HG21 H 1 0.274 0.080 . 2 . . . A 27 VAL MG2 . 17988 1 164 . 1 1 27 27 VAL HG22 H 1 0.274 0.080 . 2 . . . A 27 VAL MG2 . 17988 1 165 . 1 1 27 27 VAL HG23 H 1 0.274 0.080 . 2 . . . A 27 VAL MG2 . 17988 1 166 . 1 1 28 28 CYS H H 1 8.619 0.008 . 1 . . . A 28 CYS H . 17988 1 167 . 1 1 28 28 CYS HA H 1 3.990 0.022 . 1 . . . A 28 CYS HA . 17988 1 168 . 1 1 28 28 CYS HB2 H 1 2.886 0.012 . 2 . . . A 28 CYS HB2 . 17988 1 169 . 1 1 28 28 CYS HB3 H 1 2.702 0.015 . 2 . . . A 28 CYS HB3 . 17988 1 170 . 1 1 29 29 THR H H 1 8.535 0.018 . 1 . . . A 29 THR H . 17988 1 171 . 1 1 29 29 THR HA H 1 3.766 0.010 . 1 . . . A 29 THR HA . 17988 1 172 . 1 1 29 29 THR HB H 1 4.523 0.012 . 1 . . . A 29 THR HB . 17988 1 173 . 1 1 29 29 THR HG21 H 1 1.330 0.010 . 1 . . . A 29 THR MG . 17988 1 174 . 1 1 29 29 THR HG22 H 1 1.330 0.010 . 1 . . . A 29 THR MG . 17988 1 175 . 1 1 29 29 THR HG23 H 1 1.330 0.010 . 1 . . . A 29 THR MG . 17988 1 176 . 1 1 30 30 LYS H H 1 8.797 0.000 . 1 . . . A 30 LYS H . 17988 1 177 . 1 1 30 30 LYS HA H 1 4.017 0.007 . 1 . . . A 30 LYS HA . 17988 1 178 . 1 1 30 30 LYS HB2 H 1 1.738 0.023 . 2 . . . A 30 LYS HB2 . 17988 1 179 . 1 1 30 30 LYS HB3 H 1 1.738 0.023 . 2 . . . A 30 LYS HB3 . 17988 1 180 . 1 1 30 30 LYS HG2 H 1 1.370 0.035 . 2 . . . A 30 LYS HG2 . 17988 1 181 . 1 1 30 30 LYS HG3 H 1 1.370 0.035 . 2 . . . A 30 LYS HG3 . 17988 1 182 . 1 1 30 30 LYS HD2 H 1 1.645 0.008 . 2 . . . A 30 LYS HD2 . 17988 1 183 . 1 1 30 30 LYS HD3 H 1 1.645 0.008 . 2 . . . A 30 LYS HD3 . 17988 1 184 . 1 1 30 30 LYS HE2 H 1 3.161 0.007 . 2 . . . A 30 LYS HE2 . 17988 1 185 . 1 1 30 30 LYS HE3 H 1 3.161 0.007 . 2 . . . A 30 LYS HE3 . 17988 1 186 . 1 1 31 31 ASN H H 1 8.816 0.045 . 1 . . . A 31 ASN H . 17988 1 187 . 1 1 31 31 ASN HB2 H 1 3.227 0.045 . 2 . . . A 31 ASN HB2 . 17988 1 188 . 1 1 31 31 ASN HB3 H 1 2.991 0.010 . 2 . . . A 31 ASN HB3 . 17988 1 189 . 1 1 31 31 ASN HD21 H 1 6.888 0.013 . 2 . . . A 31 ASN HD21 . 17988 1 190 . 1 1 31 31 ASN HD22 H 1 6.888 0.013 . 2 . . . A 31 ASN HD22 . 17988 1 191 . 1 1 32 32 GLY H H 1 8.646 0.008 . 1 . . . A 32 GLY H . 17988 1 192 . 1 1 32 32 GLY HA2 H 1 4.065 0.010 . 2 . . . A 32 GLY HA2 . 17988 1 193 . 1 1 32 32 GLY HA3 H 1 3.817 0.020 . 2 . . . A 32 GLY HA3 . 17988 1 194 . 1 1 33 33 ALA H H 1 9.410 0.044 . 1 . . . A 33 ALA H . 17988 1 195 . 1 1 33 33 ALA HA H 1 3.441 0.046 . 1 . . . A 33 ALA HA . 17988 1 196 . 1 1 33 33 ALA HB1 H 1 1.274 0.009 . 1 . . . A 33 ALA MB . 17988 1 197 . 1 1 33 33 ALA HB2 H 1 1.274 0.009 . 1 . . . A 33 ALA MB . 17988 1 198 . 1 1 33 33 ALA HB3 H 1 1.274 0.009 . 1 . . . A 33 ALA MB . 17988 1 199 . 1 1 34 34 LYS H H 1 8.804 0.017 . 1 . . . A 34 LYS H . 17988 1 200 . 1 1 34 34 LYS HA H 1 4.660 0.026 . 1 . . . A 34 LYS HA . 17988 1 201 . 1 1 34 34 LYS HB2 H 1 1.893 0.025 . 2 . . . A 34 LYS HB2 . 17988 1 202 . 1 1 34 34 LYS HB3 H 1 1.893 0.025 . 2 . . . A 34 LYS HB3 . 17988 1 203 . 1 1 34 34 LYS HG2 H 1 1.403 0.047 . 2 . . . A 34 LYS HG2 . 17988 1 204 . 1 1 34 34 LYS HG3 H 1 1.403 0.047 . 2 . . . A 34 LYS HG3 . 17988 1 205 . 1 1 34 34 LYS HD2 H 1 1.677 0.031 . 2 . . . A 34 LYS HD2 . 17988 1 206 . 1 1 34 34 LYS HD3 H 1 1.677 0.031 . 2 . . . A 34 LYS HD3 . 17988 1 207 . 1 1 34 34 LYS HE2 H 1 3.081 0.002 . 2 . . . A 34 LYS HE2 . 17988 1 208 . 1 1 34 34 LYS HE3 H 1 3.081 0.002 . 2 . . . A 34 LYS HE3 . 17988 1 209 . 1 1 34 34 LYS HZ1 H 1 5.209 0.030 . 1 . . . A 34 LYS QZ . 17988 1 210 . 1 1 34 34 LYS HZ2 H 1 5.209 0.030 . 1 . . . A 34 LYS QZ . 17988 1 211 . 1 1 34 34 LYS HZ3 H 1 5.209 0.030 . 1 . . . A 34 LYS QZ . 17988 1 212 . 1 1 35 35 SER H H 1 7.113 0.021 . 1 . . . A 35 SER H . 17988 1 213 . 1 1 35 35 SER HA H 1 4.223 0.020 . 1 . . . A 35 SER HA . 17988 1 214 . 1 1 35 35 SER HB2 H 1 3.996 0.012 . 2 . . . A 35 SER HB2 . 17988 1 215 . 1 1 35 35 SER HB3 H 1 3.996 0.012 . 2 . . . A 35 SER HB3 . 17988 1 216 . 1 1 36 36 GLY H H 1 8.136 0.013 . 1 . . . A 36 GLY H . 17988 1 217 . 1 1 36 36 GLY HA2 H 1 3.945 0.031 . 2 . . . A 36 GLY HA2 . 17988 1 218 . 1 1 36 36 GLY HA3 H 1 3.632 0.012 . 2 . . . A 36 GLY HA3 . 17988 1 219 . 1 1 37 37 TYR H H 1 7.340 0.006 . 1 . . . A 37 TYR H . 17988 1 220 . 1 1 37 37 TYR HA H 1 5.083 0.033 . 1 . . . A 37 TYR HA . 17988 1 221 . 1 1 37 37 TYR HB2 H 1 3.172 0.027 . 2 . . . A 37 TYR HB2 . 17988 1 222 . 1 1 37 37 TYR HB3 H 1 3.172 0.027 . 2 . . . A 37 TYR HB3 . 17988 1 223 . 1 1 37 37 TYR HD1 H 1 6.537 0.004 . 3 . . . A 37 TYR HD1 . 17988 1 224 . 1 1 37 37 TYR HD2 H 1 6.663 0.009 . 3 . . . A 37 TYR HD2 . 17988 1 225 . 1 1 37 37 TYR HE1 H 1 6.811 0.063 . 3 . . . A 37 TYR HE1 . 17988 1 226 . 1 1 37 37 TYR HE2 H 1 6.811 0.063 . 3 . . . A 37 TYR HE2 . 17988 1 227 . 1 1 38 38 CYS H H 1 8.464 0.011 . 1 . . . A 38 CYS H . 17988 1 228 . 1 1 38 38 CYS HA H 1 4.647 0.028 . 1 . . . A 38 CYS HA . 17988 1 229 . 1 1 38 38 CYS HB2 H 1 2.742 0.027 . 2 . . . A 38 CYS HB2 . 17988 1 230 . 1 1 38 38 CYS HB3 H 1 2.742 0.027 . 2 . . . A 38 CYS HB3 . 17988 1 231 . 1 1 39 39 GLN H H 1 8.444 0.007 . 1 . . . A 39 GLN H . 17988 1 232 . 1 1 39 39 GLN HA H 1 4.375 0.011 . 1 . . . A 39 GLN HA . 17988 1 233 . 1 1 39 39 GLN HB2 H 1 1.923 0.043 . 2 . . . A 39 GLN HB2 . 17988 1 234 . 1 1 39 39 GLN HB3 H 1 1.923 0.043 . 2 . . . A 39 GLN HB3 . 17988 1 235 . 1 1 39 39 GLN HG2 H 1 2.337 0.019 . 2 . . . A 39 GLN HG2 . 17988 1 236 . 1 1 39 39 GLN HG3 H 1 2.208 0.014 . 2 . . . A 39 GLN HG3 . 17988 1 237 . 1 1 39 39 GLN HE21 H 1 7.253 0.016 . 2 . . . A 39 GLN HE21 . 17988 1 238 . 1 1 39 39 GLN HE22 H 1 7.253 0.016 . 2 . . . A 39 GLN HE22 . 17988 1 239 . 1 1 40 40 ILE H H 1 8.254 0.005 . 1 . . . A 40 ILE H . 17988 1 240 . 1 1 40 40 ILE HA H 1 4.354 0.010 . 1 . . . A 40 ILE HA . 17988 1 241 . 1 1 40 40 ILE HB H 1 1.971 0.018 . 1 . . . A 40 ILE HB . 17988 1 242 . 1 1 40 40 ILE HG12 H 1 0.891 0.011 . 2 . . . A 40 ILE HG12 . 17988 1 243 . 1 1 40 40 ILE HG13 H 1 0.891 0.011 . 2 . . . A 40 ILE HG13 . 17988 1 244 . 1 1 40 40 ILE HG21 H 1 1.054 0.040 . 1 . . . A 40 ILE MG . 17988 1 245 . 1 1 40 40 ILE HG22 H 1 1.054 0.040 . 1 . . . A 40 ILE MG . 17988 1 246 . 1 1 40 40 ILE HG23 H 1 1.054 0.040 . 1 . . . A 40 ILE MG . 17988 1 247 . 1 1 40 40 ILE HD11 H 1 0.846 0.009 . 1 . . . A 40 ILE MD . 17988 1 248 . 1 1 40 40 ILE HD12 H 1 0.846 0.009 . 1 . . . A 40 ILE MD . 17988 1 249 . 1 1 40 40 ILE HD13 H 1 0.846 0.009 . 1 . . . A 40 ILE MD . 17988 1 250 . 1 1 41 41 LEU H H 1 8.214 0.006 . 1 . . . A 41 LEU H . 17988 1 251 . 1 1 41 41 LEU HA H 1 4.116 0.017 . 1 . . . A 41 LEU HA . 17988 1 252 . 1 1 41 41 LEU HB2 H 1 1.868 0.045 . 2 . . . A 41 LEU HB2 . 17988 1 253 . 1 1 41 41 LEU HB3 H 1 1.868 0.045 . 2 . . . A 41 LEU HB3 . 17988 1 254 . 1 1 41 41 LEU HG H 1 1.812 0.045 . 1 . . . A 41 LEU HG . 17988 1 255 . 1 1 41 41 LEU HD11 H 1 0.860 0.016 . 2 . . . A 41 LEU MD1 . 17988 1 256 . 1 1 41 41 LEU HD12 H 1 0.860 0.016 . 2 . . . A 41 LEU MD1 . 17988 1 257 . 1 1 41 41 LEU HD13 H 1 0.860 0.016 . 2 . . . A 41 LEU MD1 . 17988 1 258 . 1 1 41 41 LEU HD21 H 1 0.860 0.016 . 2 . . . A 41 LEU MD2 . 17988 1 259 . 1 1 41 41 LEU HD22 H 1 0.860 0.016 . 2 . . . A 41 LEU MD2 . 17988 1 260 . 1 1 41 41 LEU HD23 H 1 0.860 0.016 . 2 . . . A 41 LEU MD2 . 17988 1 261 . 1 1 42 42 GLY H H 1 7.865 0.008 . 1 . . . A 42 GLY H . 17988 1 262 . 1 1 42 42 GLY HA2 H 1 4.066 0.015 . 2 . . . A 42 GLY HA2 . 17988 1 263 . 1 1 42 42 GLY HA3 H 1 3.870 0.054 . 2 . . . A 42 GLY HA3 . 17988 1 264 . 1 1 43 43 THR H H 1 7.410 0.009 . 1 . . . A 43 THR H . 17988 1 265 . 1 1 43 43 THR HA H 1 3.640 0.009 . 1 . . . A 43 THR HA . 17988 1 266 . 1 1 43 43 THR HB H 1 3.489 0.027 . 1 . . . A 43 THR HB . 17988 1 267 . 1 1 43 43 THR HG21 H 1 0.642 0.047 . 1 . . . A 43 THR MG . 17988 1 268 . 1 1 43 43 THR HG22 H 1 0.642 0.047 . 1 . . . A 43 THR MG . 17988 1 269 . 1 1 43 43 THR HG23 H 1 0.642 0.047 . 1 . . . A 43 THR MG . 17988 1 270 . 1 1 44 44 TYR H H 1 7.758 0.007 . 1 . . . A 44 TYR H . 17988 1 271 . 1 1 44 44 TYR HA H 1 3.984 0.000 . 1 . . . A 44 TYR HA . 17988 1 272 . 1 1 44 44 TYR HB2 H 1 3.020 0.056 . 2 . . . A 44 TYR HB2 . 17988 1 273 . 1 1 44 44 TYR HB3 H 1 3.020 0.056 . 2 . . . A 44 TYR HB3 . 17988 1 274 . 1 1 44 44 TYR HD1 H 1 7.603 0.027 . 3 . . . A 44 TYR HD1 . 17988 1 275 . 1 1 44 44 TYR HD2 H 1 7.603 0.027 . 3 . . . A 44 TYR HD2 . 17988 1 276 . 1 1 44 44 TYR HE1 H 1 7.089 0.018 . 3 . . . A 44 TYR HE1 . 17988 1 277 . 1 1 44 44 TYR HE2 H 1 7.089 0.018 . 3 . . . A 44 TYR HE2 . 17988 1 278 . 1 1 45 45 GLY H H 1 7.520 0.020 . 1 . . . A 45 GLY H . 17988 1 279 . 1 1 45 45 GLY HA2 H 1 4.279 0.014 . 2 . . . A 45 GLY HA2 . 17988 1 280 . 1 1 45 45 GLY HA3 H 1 3.656 0.017 . 2 . . . A 45 GLY HA3 . 17988 1 281 . 1 1 46 46 ASN H H 1 8.103 0.016 . 1 . . . A 46 ASN H . 17988 1 282 . 1 1 46 46 ASN HA H 1 4.441 0.027 . 1 . . . A 46 ASN HA . 17988 1 283 . 1 1 46 46 ASN HB2 H 1 2.946 0.035 . 2 . . . A 46 ASN HB2 . 17988 1 284 . 1 1 46 46 ASN HB3 H 1 2.640 0.005 . 2 . . . A 46 ASN HB3 . 17988 1 285 . 1 1 46 46 ASN HD21 H 1 9.452 0.025 . 2 . . . A 46 ASN HD21 . 17988 1 286 . 1 1 46 46 ASN HD22 H 1 9.986 0.001 . 2 . . . A 46 ASN HD22 . 17988 1 287 . 1 1 47 47 GLY H H 1 8.565 0.026 . 1 . . . A 47 GLY H . 17988 1 288 . 1 1 47 47 GLY HA2 H 1 4.101 0.059 . 2 . . . A 47 GLY HA2 . 17988 1 289 . 1 1 47 47 GLY HA3 H 1 3.723 0.027 . 2 . . . A 47 GLY HA3 . 17988 1 290 . 1 1 48 48 CYS H H 1 8.207 0.025 . 1 . . . A 48 CYS H . 17988 1 291 . 1 1 48 48 CYS HA H 1 4.067 0.017 . 1 . . . A 48 CYS HA . 17988 1 292 . 1 1 48 48 CYS HB2 H 1 3.205 0.020 . 2 . . . A 48 CYS HB2 . 17988 1 293 . 1 1 48 48 CYS HB3 H 1 3.205 0.020 . 2 . . . A 48 CYS HB3 . 17988 1 294 . 1 1 49 49 TRP H H 1 8.354 0.039 . 1 . . . A 49 TRP H . 17988 1 295 . 1 1 49 49 TRP HA H 1 4.313 0.033 . 1 . . . A 49 TRP HA . 17988 1 296 . 1 1 49 49 TRP HB2 H 1 3.030 0.047 . 2 . . . A 49 TRP HB2 . 17988 1 297 . 1 1 49 49 TRP HB3 H 1 2.939 0.015 . 2 . . . A 49 TRP HB3 . 17988 1 298 . 1 1 49 49 TRP HD1 H 1 7.058 0.023 . 1 . . . A 49 TRP HD1 . 17988 1 299 . 1 1 49 49 TRP HE1 H 1 7.608 0.030 . 1 . . . A 49 TRP HE1 . 17988 1 300 . 1 1 49 49 TRP HE3 H 1 8.523 0.013 . 1 . . . A 49 TRP HE3 . 17988 1 301 . 1 1 49 49 TRP HZ2 H 1 5.577 0.018 . 1 . . . A 49 TRP HZ2 . 17988 1 302 . 1 1 49 49 TRP HZ3 H 1 6.874 0.004 . 1 . . . A 49 TRP HZ3 . 17988 1 303 . 1 1 49 49 TRP HH2 H 1 8.797 0.003 . 1 . . . A 49 TRP HH2 . 17988 1 304 . 1 1 50 50 CYS H H 1 8.440 0.004 . 1 . . . A 50 CYS H . 17988 1 305 . 1 1 50 50 CYS HA H 1 4.498 0.031 . 1 . . . A 50 CYS HA . 17988 1 306 . 1 1 50 50 CYS HB2 H 1 2.622 0.035 . 2 . . . A 50 CYS HB2 . 17988 1 307 . 1 1 50 50 CYS HB3 H 1 2.622 0.035 . 2 . . . A 50 CYS HB3 . 17988 1 308 . 1 1 51 51 ILE H H 1 8.131 0.030 . 1 . . . A 51 ILE H . 17988 1 309 . 1 1 51 51 ILE HA H 1 4.044 0.015 . 1 . . . A 51 ILE HA . 17988 1 310 . 1 1 51 51 ILE HB H 1 1.905 0.010 . 1 . . . A 51 ILE HB . 17988 1 311 . 1 1 51 51 ILE HG12 H 1 1.326 0.029 . 2 . . . A 51 ILE HG12 . 17988 1 312 . 1 1 51 51 ILE HG13 H 1 1.326 0.029 . 2 . . . A 51 ILE HG13 . 17988 1 313 . 1 1 51 51 ILE HG21 H 1 1.326 0.029 . 1 . . . A 51 ILE MG . 17988 1 314 . 1 1 51 51 ILE HG22 H 1 1.326 0.029 . 1 . . . A 51 ILE MG . 17988 1 315 . 1 1 51 51 ILE HG23 H 1 1.326 0.029 . 1 . . . A 51 ILE MG . 17988 1 316 . 1 1 51 51 ILE HD11 H 1 0.621 0.013 . 1 . . . A 51 ILE MD . 17988 1 317 . 1 1 51 51 ILE HD12 H 1 0.621 0.013 . 1 . . . A 51 ILE MD . 17988 1 318 . 1 1 51 51 ILE HD13 H 1 0.621 0.013 . 1 . . . A 51 ILE MD . 17988 1 319 . 1 1 52 52 ALA H H 1 7.854 0.005 . 1 . . . A 52 ALA H . 17988 1 320 . 1 1 52 52 ALA HA H 1 5.350 0.027 . 1 . . . A 52 ALA HA . 17988 1 321 . 1 1 52 52 ALA HB1 H 1 0.852 0.009 . 1 . . . A 52 ALA MB . 17988 1 322 . 1 1 52 52 ALA HB2 H 1 0.852 0.009 . 1 . . . A 52 ALA MB . 17988 1 323 . 1 1 52 52 ALA HB3 H 1 0.852 0.009 . 1 . . . A 52 ALA MB . 17988 1 324 . 1 1 53 53 LEU H H 1 8.998 0.009 . 1 . . . A 53 LEU H . 17988 1 325 . 1 1 53 53 LEU HA H 1 4.611 0.042 . 1 . . . A 53 LEU HA . 17988 1 326 . 1 1 53 53 LEU HB2 H 1 2.522 0.016 . 2 . . . A 53 LEU HB2 . 17988 1 327 . 1 1 53 53 LEU HB3 H 1 2.415 0.016 . 2 . . . A 53 LEU HB3 . 17988 1 328 . 1 1 53 53 LEU HG H 1 1.207 0.007 . 1 . . . A 53 LEU HG . 17988 1 329 . 1 1 53 53 LEU HD11 H 1 0.838 0.090 . 2 . . . A 53 LEU MD1 . 17988 1 330 . 1 1 53 53 LEU HD12 H 1 0.838 0.090 . 2 . . . A 53 LEU MD1 . 17988 1 331 . 1 1 53 53 LEU HD13 H 1 0.838 0.090 . 2 . . . A 53 LEU MD1 . 17988 1 332 . 1 1 53 53 LEU HD21 H 1 0.838 0.090 . 2 . . . A 53 LEU MD2 . 17988 1 333 . 1 1 53 53 LEU HD22 H 1 0.838 0.090 . 2 . . . A 53 LEU MD2 . 17988 1 334 . 1 1 53 53 LEU HD23 H 1 0.838 0.090 . 2 . . . A 53 LEU MD2 . 17988 1 335 . 1 1 54 54 PRO HA H 1 4.239 0.011 . 1 . . . A 54 PRO HA . 17988 1 336 . 1 1 54 54 PRO HB2 H 1 2.221 0.016 . 2 . . . A 54 PRO HB2 . 17988 1 337 . 1 1 54 54 PRO HB3 H 1 2.221 0.016 . 2 . . . A 54 PRO HB3 . 17988 1 338 . 1 1 54 54 PRO HG2 H 1 1.981 0.004 . 2 . . . A 54 PRO HG2 . 17988 1 339 . 1 1 54 54 PRO HG3 H 1 1.857 0.025 . 2 . . . A 54 PRO HG3 . 17988 1 340 . 1 1 54 54 PRO HD2 H 1 3.758 0.024 . 2 . . . A 54 PRO HD2 . 17988 1 341 . 1 1 54 54 PRO HD3 H 1 3.630 0.050 . 2 . . . A 54 PRO HD3 . 17988 1 342 . 1 1 55 55 ASP H H 1 7.719 0.013 . 1 . . . A 55 ASP H . 17988 1 343 . 1 1 55 55 ASP HA H 1 4.388 0.021 . 1 . . . A 55 ASP HA . 17988 1 344 . 1 1 55 55 ASP HB2 H 1 2.846 0.062 . 2 . . . A 55 ASP HB2 . 17988 1 345 . 1 1 55 55 ASP HB3 H 1 2.727 0.005 . 2 . . . A 55 ASP HB3 . 17988 1 346 . 1 1 56 56 ASN H H 1 8.860 0.008 . 1 . . . A 56 ASN H . 17988 1 347 . 1 1 56 56 ASN HA H 1 3.859 0.016 . 1 . . . A 56 ASN HA . 17988 1 348 . 1 1 56 56 ASN HB2 H 1 2.774 0.017 . 2 . . . A 56 ASN HB2 . 17988 1 349 . 1 1 56 56 ASN HB3 H 1 2.774 0.017 . 2 . . . A 56 ASN HB3 . 17988 1 350 . 1 1 56 56 ASN HD21 H 1 7.239 0.008 . 2 . . . A 56 ASN HD21 . 17988 1 351 . 1 1 56 56 ASN HD22 H 1 9.967 0.000 . 2 . . . A 56 ASN HD22 . 17988 1 352 . 1 1 57 57 VAL H H 1 6.772 0.003 . 1 . . . A 57 VAL H . 17988 1 353 . 1 1 57 57 VAL HA H 1 3.222 0.004 . 1 . . . A 57 VAL HA . 17988 1 354 . 1 1 57 57 VAL HB H 1 1.494 0.004 . 1 . . . A 57 VAL HB . 17988 1 355 . 1 1 57 57 VAL HG11 H 1 -0.101 0.003 . 2 . . . A 57 VAL MG1 . 17988 1 356 . 1 1 57 57 VAL HG12 H 1 -0.101 0.003 . 2 . . . A 57 VAL MG1 . 17988 1 357 . 1 1 57 57 VAL HG13 H 1 -0.101 0.003 . 2 . . . A 57 VAL MG1 . 17988 1 358 . 1 1 57 57 VAL HG21 H 1 0.292 0.003 . 2 . . . A 57 VAL MG2 . 17988 1 359 . 1 1 57 57 VAL HG22 H 1 0.292 0.003 . 2 . . . A 57 VAL MG2 . 17988 1 360 . 1 1 57 57 VAL HG23 H 1 0.292 0.003 . 2 . . . A 57 VAL MG2 . 17988 1 361 . 1 1 58 58 PRO HA H 1 4.243 0.015 . 1 . . . A 58 PRO HA . 17988 1 362 . 1 1 58 58 PRO HB2 H 1 2.175 0.039 . 2 . . . A 58 PRO HB2 . 17988 1 363 . 1 1 58 58 PRO HB3 H 1 2.175 0.039 . 2 . . . A 58 PRO HB3 . 17988 1 364 . 1 1 58 58 PRO HG2 H 1 1.912 0.004 . 2 . . . A 58 PRO HG2 . 17988 1 365 . 1 1 58 58 PRO HG3 H 1 1.912 0.004 . 2 . . . A 58 PRO HG3 . 17988 1 366 . 1 1 58 58 PRO HD2 H 1 3.720 0.026 . 2 . . . A 58 PRO HD2 . 17988 1 367 . 1 1 58 58 PRO HD3 H 1 3.720 0.026 . 2 . . . A 58 PRO HD3 . 17988 1 368 . 1 1 59 59 ILE H H 1 7.850 0.009 . 1 . . . A 59 ILE H . 17988 1 369 . 1 1 59 59 ILE HA H 1 4.128 0.019 . 1 . . . A 59 ILE HA . 17988 1 370 . 1 1 59 59 ILE HB H 1 1.691 0.010 . 1 . . . A 59 ILE HB . 17988 1 371 . 1 1 59 59 ILE HG12 H 1 0.971 0.064 . 2 . . . A 59 ILE HG12 . 17988 1 372 . 1 1 59 59 ILE HG13 H 1 1.123 0.025 . 2 . . . A 59 ILE HG13 . 17988 1 373 . 1 1 59 59 ILE HG21 H 1 1.204 0.000 . 1 . . . A 59 ILE MG . 17988 1 374 . 1 1 59 59 ILE HG22 H 1 1.204 0.000 . 1 . . . A 59 ILE MG . 17988 1 375 . 1 1 59 59 ILE HG23 H 1 1.204 0.000 . 1 . . . A 59 ILE MG . 17988 1 376 . 1 1 59 59 ILE HD11 H 1 0.774 0.003 . 1 . . . A 59 ILE MD . 17988 1 377 . 1 1 59 59 ILE HD12 H 1 0.774 0.003 . 1 . . . A 59 ILE MD . 17988 1 378 . 1 1 59 59 ILE HD13 H 1 0.774 0.003 . 1 . . . A 59 ILE MD . 17988 1 379 . 1 1 60 60 ARG H H 1 7.544 0.037 . 1 . . . A 60 ARG H . 17988 1 380 . 1 1 60 60 ARG HA H 1 4.045 0.008 . 1 . . . A 60 ARG HA . 17988 1 381 . 1 1 60 60 ARG HB2 H 1 1.627 0.013 . 2 . . . A 60 ARG HB2 . 17988 1 382 . 1 1 60 60 ARG HB3 H 1 1.627 0.013 . 2 . . . A 60 ARG HB3 . 17988 1 383 . 1 1 60 60 ARG HG2 H 1 1.483 0.044 . 2 . . . A 60 ARG HG2 . 17988 1 384 . 1 1 60 60 ARG HG3 H 1 1.483 0.044 . 2 . . . A 60 ARG HG3 . 17988 1 385 . 1 1 60 60 ARG HD2 H 1 2.938 0.027 . 2 . . . A 60 ARG HD2 . 17988 1 386 . 1 1 60 60 ARG HD3 H 1 2.938 0.027 . 2 . . . A 60 ARG HD3 . 17988 1 387 . 1 1 61 61 ILE H H 1 7.725 0.046 . 1 . . . A 61 ILE H . 17988 1 388 . 1 1 61 61 ILE HA H 1 4.373 0.017 . 1 . . . A 61 ILE HA . 17988 1 389 . 1 1 61 61 ILE HB H 1 1.858 0.017 . 1 . . . A 61 ILE HB . 17988 1 390 . 1 1 61 61 ILE HG12 H 1 1.414 0.031 . 2 . . . A 61 ILE HG12 . 17988 1 391 . 1 1 61 61 ILE HG13 H 1 1.174 0.084 . 2 . . . A 61 ILE HG13 . 17988 1 392 . 1 1 62 62 PRO HA H 1 4.279 0.007 . 1 . . . A 62 PRO HA . 17988 1 393 . 1 1 62 62 PRO HB2 H 1 2.407 0.021 . 2 . . . A 62 PRO HB2 . 17988 1 394 . 1 1 62 62 PRO HB3 H 1 2.407 0.021 . 2 . . . A 62 PRO HB3 . 17988 1 395 . 1 1 62 62 PRO HG2 H 1 1.959 0.036 . 2 . . . A 62 PRO HG2 . 17988 1 396 . 1 1 62 62 PRO HG3 H 1 1.959 0.036 . 2 . . . A 62 PRO HG3 . 17988 1 397 . 1 1 63 63 GLY H H 1 8.437 0.001 . 1 . . . A 63 GLY H . 17988 1 398 . 1 1 63 63 GLY HA2 H 1 4.242 0.005 . 2 . . . A 63 GLY HA2 . 17988 1 399 . 1 1 63 63 GLY HA3 H 1 4.115 0.035 . 2 . . . A 63 GLY HA3 . 17988 1 400 . 1 1 64 64 LYS H H 1 8.213 0.009 . 1 . . . A 64 LYS H . 17988 1 401 . 1 1 64 64 LYS HA H 1 4.119 0.001 . 1 . . . A 64 LYS HA . 17988 1 402 . 1 1 64 64 LYS HB2 H 1 1.973 0.004 . 2 . . . A 64 LYS HB2 . 17988 1 403 . 1 1 64 64 LYS HB3 H 1 1.784 0.008 . 2 . . . A 64 LYS HB3 . 17988 1 404 . 1 1 64 64 LYS HG2 H 1 1.436 0.030 . 2 . . . A 64 LYS HG2 . 17988 1 405 . 1 1 64 64 LYS HG3 H 1 1.436 0.030 . 2 . . . A 64 LYS HG3 . 17988 1 406 . 1 1 64 64 LYS HD2 H 1 1.583 0.018 . 2 . . . A 64 LYS HD2 . 17988 1 407 . 1 1 64 64 LYS HD3 H 1 1.583 0.018 . 2 . . . A 64 LYS HD3 . 17988 1 408 . 1 1 64 64 LYS HE2 H 1 2.915 0.025 . 2 . . . A 64 LYS HE2 . 17988 1 409 . 1 1 64 64 LYS HE3 H 1 2.915 0.025 . 2 . . . A 64 LYS HE3 . 17988 1 410 . 1 1 65 65 CYS H H 1 6.968 0.011 . 1 . . . A 65 CYS H . 17988 1 411 . 1 1 65 65 CYS HA H 1 4.588 0.029 . 1 . . . A 65 CYS HA . 17988 1 412 . 1 1 65 65 CYS HB2 H 1 2.928 0.015 . 2 . . . A 65 CYS HB2 . 17988 1 413 . 1 1 65 65 CYS HB3 H 1 2.341 0.019 . 2 . . . A 65 CYS HB3 . 17988 1 414 . 1 1 66 66 HIS H H 1 9.265 0.065 . 1 . . . A 66 HIS H . 17988 1 415 . 1 1 66 66 HIS HA H 1 4.946 0.005 . 1 . . . A 66 HIS HA . 17988 1 416 . 1 1 66 66 HIS HB2 H 1 3.316 0.018 . 2 . . . A 66 HIS HB2 . 17988 1 417 . 1 1 66 66 HIS HB3 H 1 2.895 0.048 . 2 . . . A 66 HIS HB3 . 17988 1 418 . 1 1 66 66 HIS HD1 H 1 7.236 0.012 . 1 . . . A 66 HIS HD1 . 17988 1 419 . 1 1 66 66 HIS HD2 H 1 7.239 0.000 . 1 . . . A 66 HIS HD2 . 17988 1 420 . 1 1 66 66 HIS HE1 H 1 8.471 0.006 . 1 . . . A 66 HIS HE1 . 17988 1 stop_ save_