data_19746 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19746 _Entry.Title ; Solution structure of synthetic Mamba-1 peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-01-21 _Entry.Accession_date 2014-01-21 _Entry.Last_release_date 2015-01-26 _Entry.Original_release_date 2015-01-26 _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 _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 Yao He . . . 19746 2 Fangming Wu . . . 19746 3 Changlin Tian . . . 19746 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' . 19746 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Manba . 19746 toxin . 19746 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19746 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 268 19746 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 . . 2015-01-26 2014-01-21 original author . 19746 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MJY 'BMRB Entry Tracking System' 19746 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19746 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24619065 _Citation.Full_citation . _Citation.Title 'One-pot hydrazide-based native chemical ligation for efficient chemical synthesis and structure determination of toxin Mambalgin-1' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Commun. (Camb.)' _Citation.Journal_name_full . _Citation.Journal_volume 50 _Citation.Journal_issue 44 _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 5837 _Citation.Page_last 5839 _Citation.Year 2014 _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 Fei Pan . . . 19746 1 2 Yao He . . . 19746 1 3 Ming Wen . . . 19746 1 4 Fangming Wu . . . 19746 1 5 Demeng Sun . . . 19746 1 6 Lei Liu . . . 19746 1 7 Longhua Zhang . . . 19746 1 8 Yiming Li . . . 19746 1 9 Changlin Tian . . . 19746 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19746 _Assembly.ID 1 _Assembly.Name 'synthetic Mamba-1 peptide' _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 'synthetic Mamba-1 peptide' 1 $Mamba-1 A . yes native no no . . . 19746 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Mamba-1 _Entity.Sf_category entity _Entity.Sf_framecode Mamba-1 _Entity.Entry_ID 19746 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Mamba-1 _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 ; LKCYQHGKVVTCHRDMKFCY HNTGMPFRNLKLILQGCSSS CSETENNKCCSTDRCNK ; _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6574.659 _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 BMRB 19542 . entity . . . . . 100.00 57 98.25 100.00 2.34e-32 . . . . 19746 1 2 no PDB 2MFA . Mambalgin-2 . . . . . 100.00 57 98.25 100.00 2.34e-32 . . . . 19746 1 3 no PDB 2MJY . "Solution Structure Of Synthetic Mamba-1 Peptide" . . . . . 100.00 57 100.00 100.00 7.99e-33 . . . . 19746 1 4 no GB AFT65615 . "mambalgin-1 precursor protein [Dendroaspis polylepis]" . . . . . 100.00 78 100.00 100.00 2.33e-33 . . . . 19746 1 5 no SP C0HJB0 . "RecName: Full=Mambalgin-3; Short=Mamb-3" . . . . . 100.00 57 98.25 98.25 3.54e-32 . . . . 19746 1 6 no SP P0DKR6 . "RecName: Full=Mambalgin-1; Short=Mamb-1; AltName: Full=Pi-Dp1; Flags: Precursor" . . . . . 100.00 78 100.00 100.00 2.33e-33 . . . . 19746 1 7 no SP P0DKS3 . "RecName: Full=Mambalgin-2; Short=Ma-2; Short=Mamb-2; AltName: Full=Pi-Dp2" . . . . . 100.00 57 98.25 100.00 2.34e-32 . . . . 19746 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 1 LEU . 19746 1 2 2 LYS . 19746 1 3 3 CYS . 19746 1 4 4 TYR . 19746 1 5 5 GLN . 19746 1 6 6 HIS . 19746 1 7 7 GLY . 19746 1 8 8 LYS . 19746 1 9 9 VAL . 19746 1 10 10 VAL . 19746 1 11 11 THR . 19746 1 12 12 CYS . 19746 1 13 13 HIS . 19746 1 14 14 ARG . 19746 1 15 15 ASP . 19746 1 16 16 MET . 19746 1 17 17 LYS . 19746 1 18 18 PHE . 19746 1 19 19 CYS . 19746 1 20 20 TYR . 19746 1 21 21 HIS . 19746 1 22 22 ASN . 19746 1 23 23 THR . 19746 1 24 24 GLY . 19746 1 25 25 MET . 19746 1 26 26 PRO . 19746 1 27 27 PHE . 19746 1 28 28 ARG . 19746 1 29 29 ASN . 19746 1 30 30 LEU . 19746 1 31 31 LYS . 19746 1 32 32 LEU . 19746 1 33 33 ILE . 19746 1 34 34 LEU . 19746 1 35 35 GLN . 19746 1 36 36 GLY . 19746 1 37 37 CYS . 19746 1 38 38 SER . 19746 1 39 39 SER . 19746 1 40 40 SER . 19746 1 41 41 CYS . 19746 1 42 42 SER . 19746 1 43 43 GLU . 19746 1 44 44 THR . 19746 1 45 45 GLU . 19746 1 46 46 ASN . 19746 1 47 47 ASN . 19746 1 48 48 LYS . 19746 1 49 49 CYS . 19746 1 50 50 CYS . 19746 1 51 51 SER . 19746 1 52 52 THR . 19746 1 53 53 ASP . 19746 1 54 54 ARG . 19746 1 55 55 CYS . 19746 1 56 56 ASN . 19746 1 57 57 LYS . 19746 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 . LEU 1 1 19746 1 . LYS 2 2 19746 1 . CYS 3 3 19746 1 . TYR 4 4 19746 1 . GLN 5 5 19746 1 . HIS 6 6 19746 1 . GLY 7 7 19746 1 . LYS 8 8 19746 1 . VAL 9 9 19746 1 . VAL 10 10 19746 1 . THR 11 11 19746 1 . CYS 12 12 19746 1 . HIS 13 13 19746 1 . ARG 14 14 19746 1 . ASP 15 15 19746 1 . MET 16 16 19746 1 . LYS 17 17 19746 1 . PHE 18 18 19746 1 . CYS 19 19 19746 1 . TYR 20 20 19746 1 . HIS 21 21 19746 1 . ASN 22 22 19746 1 . THR 23 23 19746 1 . GLY 24 24 19746 1 . MET 25 25 19746 1 . PRO 26 26 19746 1 . PHE 27 27 19746 1 . ARG 28 28 19746 1 . ASN 29 29 19746 1 . LEU 30 30 19746 1 . LYS 31 31 19746 1 . LEU 32 32 19746 1 . ILE 33 33 19746 1 . LEU 34 34 19746 1 . GLN 35 35 19746 1 . GLY 36 36 19746 1 . CYS 37 37 19746 1 . SER 38 38 19746 1 . SER 39 39 19746 1 . SER 40 40 19746 1 . CYS 41 41 19746 1 . SER 42 42 19746 1 . GLU 43 43 19746 1 . THR 44 44 19746 1 . GLU 45 45 19746 1 . ASN 46 46 19746 1 . ASN 47 47 19746 1 . LYS 48 48 19746 1 . CYS 49 49 19746 1 . CYS 50 50 19746 1 . SER 51 51 19746 1 . THR 52 52 19746 1 . ASP 53 53 19746 1 . ARG 54 54 19746 1 . CYS 55 55 19746 1 . ASN 56 56 19746 1 . LYS 57 57 19746 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 19746 _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 $Mamba-1 . 8624 organism . 'Dendroaspis polylepis' Snakes . . Eukaryota Metazoa Dendroaspis polylepis . . . . . . . . . . . . . . . . . . . . . 19746 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 19746 _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 $Mamba-1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19746 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19746 _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 . . . . 19746 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19746 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19746 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19746 _Sample.ID 2 _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 . . . . 19746 2 2 ethanol [U-2H] . . . . . . 5 . . % . . . . 19746 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19746 2 4 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19746 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19746 _Sample.ID 3 _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 . . . . 19746 3 2 TFE [U-2H] . . . . . . 5 . . % . . . . 19746 3 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19746 3 4 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19746 3 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 19746 _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' 160.8 . mM 19746 1 pH 6.5 . pH 19746 1 pressure 1 . atm 19746 1 temperature 298 . K 19746 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19746 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 160.8 . mM 19746 2 pH 6.5 . pH 19746 2 pressure 1 . atm 19746 2 temperature 310 . K 19746 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19746 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19746 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19746 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19746 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19746 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19746 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 19746 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19746 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19746 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19746 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19746 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19746 4 'data analysis' 19746 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19746 _Software.ID 5 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19746 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19746 5 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 19746 _Software.ID 6 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 19746 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19746 6 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19746 _Software.ID 7 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19746 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19746 7 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 19746 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19746 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 19746 _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 . 700 . . . 19746 1 2 spectrometer_2 Varian INOVA . 500 . . . 19746 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 19746 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19746 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19746 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19746 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 19746 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 19746 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 19746 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 19746 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 19746 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 19746 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19746 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 19746 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 5 '2D 1H-1H TOCSY' . . . 19746 1 6 '2D 1H-1H NOESY' . . . 19746 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 2 2 LYS H H 1 8.293 0.005 . . . . . A 2 LYS H . 19746 1 2 . 1 1 2 2 LYS HA H 1 5.347 0.009 . . . . . A 2 LYS HA . 19746 1 3 . 1 1 2 2 LYS HB2 H 1 1.162 0.008 . . . . . A 2 LYS HB2 . 19746 1 4 . 1 1 2 2 LYS HB3 H 1 1.225 0.009 . . . . . A 2 LYS HB3 . 19746 1 5 . 1 1 2 2 LYS HG2 H 1 1.366 0.099 . . . . . A 2 LYS HG2 . 19746 1 6 . 1 1 2 2 LYS HG3 H 1 1.302 0.074 . . . . . A 2 LYS HG3 . 19746 1 7 . 1 1 3 3 CYS H H 1 8.348 0.003 . . . . . A 3 CYS H . 19746 1 8 . 1 1 3 3 CYS HA H 1 4.901 0.014 . . . . . A 3 CYS HA . 19746 1 9 . 1 1 3 3 CYS HB2 H 1 2.873 0.001 . . . . . A 3 CYS HB2 . 19746 1 10 . 1 1 3 3 CYS HB3 H 1 2.319 0.001 . . . . . A 3 CYS HB3 . 19746 1 11 . 1 1 4 4 TYR H H 1 9.500 0.001 . . . . . A 4 TYR H . 19746 1 12 . 1 1 4 4 TYR HA H 1 4.541 0.012 . . . . . A 4 TYR HA . 19746 1 13 . 1 1 4 4 TYR HB2 H 1 2.450 0.002 . . . . . A 4 TYR HB2 . 19746 1 14 . 1 1 4 4 TYR HB3 H 1 2.336 0.006 . . . . . A 4 TYR HB3 . 19746 1 15 . 1 1 4 4 TYR HD1 H 1 6.606 0.001 . . . . . A 4 TYR HD1 . 19746 1 16 . 1 1 4 4 TYR HD2 H 1 6.606 0.001 . . . . . A 4 TYR HD2 . 19746 1 17 . 1 1 4 4 TYR HE1 H 1 6.748 0.001 . . . . . A 4 TYR HE1 . 19746 1 18 . 1 1 4 4 TYR HE2 H 1 6.748 0.001 . . . . . A 4 TYR HE2 . 19746 1 19 . 1 1 5 5 GLN H H 1 9.293 0.002 . . . . . A 5 GLN H . 19746 1 20 . 1 1 5 5 GLN HA H 1 4.328 0.017 . . . . . A 5 GLN HA . 19746 1 21 . 1 1 5 5 GLN HB2 H 1 1.926 0.007 . . . . . A 5 GLN HB2 . 19746 1 22 . 1 1 5 5 GLN HB3 H 1 1.746 0.005 . . . . . A 5 GLN HB3 . 19746 1 23 . 1 1 5 5 GLN HG2 H 1 2.451 0.002 . . . . . A 5 GLN HG2 . 19746 1 24 . 1 1 5 5 GLN HG3 H 1 2.451 0.002 . . . . . A 5 GLN HG3 . 19746 1 25 . 1 1 6 6 HIS H H 1 8.622 0.004 . . . . . A 6 HIS H . 19746 1 26 . 1 1 6 6 HIS HA H 1 4.432 0.009 . . . . . A 6 HIS HA . 19746 1 27 . 1 1 6 6 HIS HB2 H 1 3.483 0.003 . . . . . A 6 HIS HB2 . 19746 1 28 . 1 1 6 6 HIS HB3 H 1 3.228 0.002 . . . . . A 6 HIS HB3 . 19746 1 29 . 1 1 7 7 GLY H H 1 8.394 0.002 . . . . . A 7 GLY H . 19746 1 30 . 1 1 7 7 GLY HA2 H 1 4.258 0.016 . . . . . A 7 GLY HA2 . 19746 1 31 . 1 1 7 7 GLY HA3 H 1 3.681 0.004 . . . . . A 7 GLY HA3 . 19746 1 32 . 1 1 8 8 LYS H H 1 7.667 0.003 . . . . . A 8 LYS H . 19746 1 33 . 1 1 8 8 LYS HA H 1 4.746 0.017 . . . . . A 8 LYS HA . 19746 1 34 . 1 1 8 8 LYS HB2 H 1 1.847 0.001 . . . . . A 8 LYS HB2 . 19746 1 35 . 1 1 8 8 LYS HB3 H 1 1.755 0.002 . . . . . A 8 LYS HB3 . 19746 1 36 . 1 1 8 8 LYS HG2 H 1 1.437 0.002 . . . . . A 8 LYS HG2 . 19746 1 37 . 1 1 8 8 LYS HG3 H 1 1.437 0.002 . . . . . A 8 LYS HG3 . 19746 1 38 . 1 1 8 8 LYS HD2 H 1 1.700 0.003 . . . . . A 8 LYS HD2 . 19746 1 39 . 1 1 8 8 LYS HD3 H 1 1.700 0.003 . . . . . A 8 LYS HD3 . 19746 1 40 . 1 1 8 8 LYS HE2 H 1 3.029 0.002 . . . . . A 8 LYS HE2 . 19746 1 41 . 1 1 8 8 LYS HE3 H 1 3.029 0.002 . . . . . A 8 LYS HE3 . 19746 1 42 . 1 1 9 9 VAL H H 1 8.452 0.004 . . . . . A 9 VAL H . 19746 1 43 . 1 1 9 9 VAL HA H 1 3.808 0.002 . . . . . A 9 VAL HA . 19746 1 44 . 1 1 9 9 VAL HB H 1 1.690 0.001 . . . . . A 9 VAL HB . 19746 1 45 . 1 1 9 9 VAL HG11 H 1 0.455 0.001 . . . . . A 9 VAL HG11 . 19746 1 46 . 1 1 9 9 VAL HG12 H 1 0.455 0.001 . . . . . A 9 VAL HG12 . 19746 1 47 . 1 1 9 9 VAL HG13 H 1 0.455 0.001 . . . . . A 9 VAL HG13 . 19746 1 48 . 1 1 9 9 VAL HG21 H 1 0.299 0.033 . . . . . A 9 VAL HG21 . 19746 1 49 . 1 1 9 9 VAL HG22 H 1 0.299 0.033 . . . . . A 9 VAL HG22 . 19746 1 50 . 1 1 9 9 VAL HG23 H 1 0.299 0.033 . . . . . A 9 VAL HG23 . 19746 1 51 . 1 1 10 10 VAL H H 1 8.907 0.004 . . . . . A 10 VAL H . 19746 1 52 . 1 1 10 10 VAL HA H 1 4.578 0.014 . . . . . A 10 VAL HA . 19746 1 53 . 1 1 10 10 VAL HB H 1 2.037 0.003 . . . . . A 10 VAL HB . 19746 1 54 . 1 1 10 10 VAL HG11 H 1 0.846 0.001 . . . . . A 10 VAL HG11 . 19746 1 55 . 1 1 10 10 VAL HG12 H 1 0.846 0.001 . . . . . A 10 VAL HG12 . 19746 1 56 . 1 1 10 10 VAL HG13 H 1 0.846 0.001 . . . . . A 10 VAL HG13 . 19746 1 57 . 1 1 10 10 VAL HG21 H 1 0.711 0.002 . . . . . A 10 VAL HG21 . 19746 1 58 . 1 1 10 10 VAL HG22 H 1 0.711 0.002 . . . . . A 10 VAL HG22 . 19746 1 59 . 1 1 10 10 VAL HG23 H 1 0.711 0.002 . . . . . A 10 VAL HG23 . 19746 1 60 . 1 1 11 11 THR H H 1 8.441 0.004 . . . . . A 11 THR H . 19746 1 61 . 1 1 11 11 THR HA H 1 4.395 0.010 . . . . . A 11 THR HA . 19746 1 62 . 1 1 11 11 THR HB H 1 3.961 0.004 . . . . . A 11 THR HB . 19746 1 63 . 1 1 11 11 THR HG21 H 1 1.145 0.002 . . . . . A 11 THR HG21 . 19746 1 64 . 1 1 11 11 THR HG22 H 1 1.145 0.002 . . . . . A 11 THR HG22 . 19746 1 65 . 1 1 11 11 THR HG23 H 1 1.145 0.002 . . . . . A 11 THR HG23 . 19746 1 66 . 1 1 12 12 CYS H H 1 8.864 0.001 . . . . . A 12 CYS H . 19746 1 67 . 1 1 12 12 CYS HA H 1 4.635 0.002 . . . . . A 12 CYS HA . 19746 1 68 . 1 1 12 12 CYS HB2 H 1 3.226 0.003 . . . . . A 12 CYS HB2 . 19746 1 69 . 1 1 12 12 CYS HB3 H 1 2.789 0.011 . . . . . A 12 CYS HB3 . 19746 1 70 . 1 1 13 13 HIS H H 1 9.706 0.002 . . . . . A 13 HIS H . 19746 1 71 . 1 1 13 13 HIS HA H 1 3.989 0.000 . . . . . A 13 HIS HA . 19746 1 72 . 1 1 13 13 HIS HB2 H 1 3.256 0.003 . . . . . A 13 HIS HB2 . 19746 1 73 . 1 1 13 13 HIS HB3 H 1 3.028 0.005 . . . . . A 13 HIS HB3 . 19746 1 74 . 1 1 14 14 ARG H H 1 8.791 0.001 . . . . . A 14 ARG H . 19746 1 75 . 1 1 14 14 ARG HA H 1 4.384 0.002 . . . . . A 14 ARG HA . 19746 1 76 . 1 1 15 15 ASP H H 1 7.956 0.001 . . . . . A 15 ASP H . 19746 1 77 . 1 1 15 15 ASP HA H 1 4.544 0.005 . . . . . A 15 ASP HA . 19746 1 78 . 1 1 15 15 ASP HB2 H 1 2.881 0.000 . . . . . A 15 ASP HB2 . 19746 1 79 . 1 1 15 15 ASP HB3 H 1 2.808 0.000 . . . . . A 15 ASP HB3 . 19746 1 80 . 1 1 16 16 MET H H 1 8.064 0.002 . . . . . A 16 MET H . 19746 1 81 . 1 1 16 16 MET HA H 1 4.348 0.009 . . . . . A 16 MET HA . 19746 1 82 . 1 1 16 16 MET HB2 H 1 2.324 0.002 . . . . . A 16 MET HB2 . 19746 1 83 . 1 1 16 16 MET HB3 H 1 1.774 0.009 . . . . . A 16 MET HB3 . 19746 1 84 . 1 1 16 16 MET HG2 H 1 2.761 0.001 . . . . . A 16 MET HG2 . 19746 1 85 . 1 1 16 16 MET HG3 H 1 2.472 0.004 . . . . . A 16 MET HG3 . 19746 1 86 . 1 1 17 17 LYS H H 1 7.659 0.003 . . . . . A 17 LYS H . 19746 1 87 . 1 1 17 17 LYS HA H 1 4.249 0.008 . . . . . A 17 LYS HA . 19746 1 88 . 1 1 17 17 LYS HE2 H 1 2.963 0.000 . . . . . A 17 LYS HE2 . 19746 1 89 . 1 1 17 17 LYS HE3 H 1 2.963 0.000 . . . . . A 17 LYS HE3 . 19746 1 90 . 1 1 18 18 PHE H H 1 8.218 0.004 . . . . . A 18 PHE H . 19746 1 91 . 1 1 18 18 PHE HA H 1 5.046 0.010 . . . . . A 18 PHE HA . 19746 1 92 . 1 1 18 18 PHE HB2 H 1 3.138 0.012 . . . . . A 18 PHE HB2 . 19746 1 93 . 1 1 18 18 PHE HB3 H 1 2.696 0.001 . . . . . A 18 PHE HB3 . 19746 1 94 . 1 1 19 19 CYS H H 1 9.289 0.005 . . . . . A 19 CYS H . 19746 1 95 . 1 1 19 19 CYS HA H 1 5.956 0.002 . . . . . A 19 CYS HA . 19746 1 96 . 1 1 19 19 CYS HB2 H 1 3.103 0.002 . . . . . A 19 CYS HB2 . 19746 1 97 . 1 1 19 19 CYS HB3 H 1 2.938 0.003 . . . . . A 19 CYS HB3 . 19746 1 98 . 1 1 20 20 TYR H H 1 8.847 0.005 . . . . . A 20 TYR H . 19746 1 99 . 1 1 20 20 TYR HA H 1 6.157 0.002 . . . . . A 20 TYR HA . 19746 1 100 . 1 1 20 20 TYR HB2 H 1 3.304 0.006 . . . . . A 20 TYR HB2 . 19746 1 101 . 1 1 20 20 TYR HB3 H 1 2.922 0.006 . . . . . A 20 TYR HB3 . 19746 1 102 . 1 1 21 21 HIS H H 1 8.688 0.003 . . . . . A 21 HIS H . 19746 1 103 . 1 1 21 21 HIS HA H 1 5.154 0.009 . . . . . A 21 HIS HA . 19746 1 104 . 1 1 21 21 HIS HB2 H 1 3.282 0.002 . . . . . A 21 HIS HB2 . 19746 1 105 . 1 1 21 21 HIS HB3 H 1 2.942 0.003 . . . . . A 21 HIS HB3 . 19746 1 106 . 1 1 22 22 ASN H H 1 9.679 0.003 . . . . . A 22 ASN H . 19746 1 107 . 1 1 22 22 ASN HA H 1 5.767 0.003 . . . . . A 22 ASN HA . 19746 1 108 . 1 1 22 22 ASN HB2 H 1 3.067 0.007 . . . . . A 22 ASN HB2 . 19746 1 109 . 1 1 22 22 ASN HB3 H 1 3.067 0.007 . . . . . A 22 ASN HB3 . 19746 1 110 . 1 1 23 23 THR H H 1 8.501 0.003 . . . . . A 23 THR H . 19746 1 111 . 1 1 23 23 THR HA H 1 4.536 0.014 . . . . . A 23 THR HA . 19746 1 112 . 1 1 23 23 THR HB H 1 4.360 0.005 . . . . . A 23 THR HB . 19746 1 113 . 1 1 23 23 THR HG21 H 1 0.989 0.001 . . . . . A 23 THR HG21 . 19746 1 114 . 1 1 23 23 THR HG22 H 1 0.989 0.001 . . . . . A 23 THR HG22 . 19746 1 115 . 1 1 23 23 THR HG23 H 1 0.989 0.001 . . . . . A 23 THR HG23 . 19746 1 116 . 1 1 24 24 GLY H H 1 8.549 0.002 . . . . . A 24 GLY H . 19746 1 117 . 1 1 24 24 GLY HA2 H 1 4.085 0.009 . . . . . A 24 GLY HA2 . 19746 1 118 . 1 1 24 24 GLY HA3 H 1 3.862 0.002 . . . . . A 24 GLY HA3 . 19746 1 119 . 1 1 25 25 MET H H 1 8.306 0.001 . . . . . A 25 MET H . 19746 1 120 . 1 1 25 25 MET HA H 1 4.791 0.000 . . . . . A 25 MET HA . 19746 1 121 . 1 1 25 25 MET HB2 H 1 1.976 0.000 . . . . . A 25 MET HB2 . 19746 1 122 . 1 1 25 25 MET HB3 H 1 1.910 0.001 . . . . . A 25 MET HB3 . 19746 1 123 . 1 1 25 25 MET HG2 H 1 2.568 0.000 . . . . . A 25 MET HG2 . 19746 1 124 . 1 1 25 25 MET HG3 H 1 2.513 0.000 . . . . . A 25 MET HG3 . 19746 1 125 . 1 1 30 30 LEU H H 1 7.637 0.001 . . . . . A 30 LEU H . 19746 1 126 . 1 1 30 30 LEU HA H 1 4.376 0.014 . . . . . A 30 LEU HA . 19746 1 127 . 1 1 30 30 LEU HB2 H 1 1.526 0.000 . . . . . A 30 LEU HB2 . 19746 1 128 . 1 1 30 30 LEU HB3 H 1 1.526 0.000 . . . . . A 30 LEU HB3 . 19746 1 129 . 1 1 30 30 LEU HD11 H 1 0.886 0.000 . . . . . A 30 LEU HD11 . 19746 1 130 . 1 1 30 30 LEU HD12 H 1 0.886 0.000 . . . . . A 30 LEU HD12 . 19746 1 131 . 1 1 30 30 LEU HD13 H 1 0.886 0.000 . . . . . A 30 LEU HD13 . 19746 1 132 . 1 1 30 30 LEU HD21 H 1 0.811 0.000 . . . . . A 30 LEU HD21 . 19746 1 133 . 1 1 30 30 LEU HD22 H 1 0.811 0.000 . . . . . A 30 LEU HD22 . 19746 1 134 . 1 1 30 30 LEU HD23 H 1 0.811 0.000 . . . . . A 30 LEU HD23 . 19746 1 135 . 1 1 31 31 LYS H H 1 8.000 0.002 . . . . . A 31 LYS H . 19746 1 136 . 1 1 31 31 LYS HA H 1 4.244 0.001 . . . . . A 31 LYS HA . 19746 1 137 . 1 1 31 31 LYS HE2 H 1 3.178 0.001 . . . . . A 31 LYS HE2 . 19746 1 138 . 1 1 31 31 LYS HE3 H 1 3.041 0.000 . . . . . A 31 LYS HE3 . 19746 1 139 . 1 1 32 32 LEU H H 1 7.945 0.003 . . . . . A 32 LEU H . 19746 1 140 . 1 1 32 32 LEU HA H 1 4.431 0.013 . . . . . A 32 LEU HA . 19746 1 141 . 1 1 32 32 LEU HB2 H 1 1.604 0.002 . . . . . A 32 LEU HB2 . 19746 1 142 . 1 1 32 32 LEU HB3 H 1 1.496 0.005 . . . . . A 32 LEU HB3 . 19746 1 143 . 1 1 32 32 LEU HG H 1 1.666 0.004 . . . . . A 32 LEU HG . 19746 1 144 . 1 1 32 32 LEU HD11 H 1 0.866 0.001 . . . . . A 32 LEU HD11 . 19746 1 145 . 1 1 32 32 LEU HD12 H 1 0.866 0.001 . . . . . A 32 LEU HD12 . 19746 1 146 . 1 1 32 32 LEU HD13 H 1 0.866 0.001 . . . . . A 32 LEU HD13 . 19746 1 147 . 1 1 32 32 LEU HD21 H 1 0.822 0.001 . . . . . A 32 LEU HD21 . 19746 1 148 . 1 1 32 32 LEU HD22 H 1 0.822 0.001 . . . . . A 32 LEU HD22 . 19746 1 149 . 1 1 32 32 LEU HD23 H 1 0.822 0.001 . . . . . A 32 LEU HD23 . 19746 1 150 . 1 1 33 33 ILE H H 1 8.204 0.007 . . . . . A 33 ILE H . 19746 1 151 . 1 1 33 33 ILE HA H 1 4.396 0.010 . . . . . A 33 ILE HA . 19746 1 152 . 1 1 33 33 ILE HB H 1 1.775 0.004 . . . . . A 33 ILE HB . 19746 1 153 . 1 1 33 33 ILE HG12 H 1 1.131 0.012 . . . . . A 33 ILE HG12 . 19746 1 154 . 1 1 33 33 ILE HG13 H 1 1.131 0.012 . . . . . A 33 ILE HG13 . 19746 1 155 . 1 1 33 33 ILE HG21 H 1 0.813 0.002 . . . . . A 33 ILE HG21 . 19746 1 156 . 1 1 33 33 ILE HG22 H 1 0.813 0.002 . . . . . A 33 ILE HG22 . 19746 1 157 . 1 1 33 33 ILE HG23 H 1 0.813 0.002 . . . . . A 33 ILE HG23 . 19746 1 158 . 1 1 33 33 ILE HD11 H 1 0.661 0.002 . . . . . A 33 ILE HD11 . 19746 1 159 . 1 1 33 33 ILE HD12 H 1 0.661 0.002 . . . . . A 33 ILE HD12 . 19746 1 160 . 1 1 33 33 ILE HD13 H 1 0.661 0.002 . . . . . A 33 ILE HD13 . 19746 1 161 . 1 1 34 34 LEU H H 1 9.084 0.002 . . . . . A 34 LEU H . 19746 1 162 . 1 1 34 34 LEU HA H 1 4.750 0.012 . . . . . A 34 LEU HA . 19746 1 163 . 1 1 34 34 LEU HB2 H 1 1.893 0.009 . . . . . A 34 LEU HB2 . 19746 1 164 . 1 1 34 34 LEU HB3 H 1 1.854 0.009 . . . . . A 34 LEU HB3 . 19746 1 165 . 1 1 34 34 LEU HG H 1 1.701 0.012 . . . . . A 34 LEU HG . 19746 1 166 . 1 1 34 34 LEU HD11 H 1 0.936 0.004 . . . . . A 34 LEU HD11 . 19746 1 167 . 1 1 34 34 LEU HD12 H 1 0.936 0.004 . . . . . A 34 LEU HD12 . 19746 1 168 . 1 1 34 34 LEU HD13 H 1 0.936 0.004 . . . . . A 34 LEU HD13 . 19746 1 169 . 1 1 34 34 LEU HD21 H 1 0.936 0.004 . . . . . A 34 LEU HD21 . 19746 1 170 . 1 1 34 34 LEU HD22 H 1 0.936 0.004 . . . . . A 34 LEU HD22 . 19746 1 171 . 1 1 34 34 LEU HD23 H 1 0.936 0.004 . . . . . A 34 LEU HD23 . 19746 1 172 . 1 1 35 35 GLN H H 1 8.010 0.004 . . . . . A 35 GLN H . 19746 1 173 . 1 1 35 35 GLN HA H 1 4.524 0.015 . . . . . A 35 GLN HA . 19746 1 174 . 1 1 35 35 GLN HB2 H 1 1.879 0.005 . . . . . A 35 GLN HB2 . 19746 1 175 . 1 1 35 35 GLN HB3 H 1 1.659 0.005 . . . . . A 35 GLN HB3 . 19746 1 176 . 1 1 35 35 GLN HG2 H 1 2.180 0.004 . . . . . A 35 GLN HG2 . 19746 1 177 . 1 1 35 35 GLN HG3 H 1 2.180 0.004 . . . . . A 35 GLN HG3 . 19746 1 178 . 1 1 36 36 GLY H H 1 6.153 0.001 . . . . . A 36 GLY H . 19746 1 179 . 1 1 36 36 GLY HA2 H 1 3.991 0.005 . . . . . A 36 GLY HA2 . 19746 1 180 . 1 1 36 36 GLY HA3 H 1 3.991 0.005 . . . . . A 36 GLY HA3 . 19746 1 181 . 1 1 37 37 CYS H H 1 8.431 0.004 . . . . . A 37 CYS H . 19746 1 182 . 1 1 37 37 CYS HA H 1 5.810 0.002 . . . . . A 37 CYS HA . 19746 1 183 . 1 1 37 37 CYS HB2 H 1 3.431 0.003 . . . . . A 37 CYS HB2 . 19746 1 184 . 1 1 37 37 CYS HB3 H 1 2.811 0.002 . . . . . A 37 CYS HB3 . 19746 1 185 . 1 1 38 38 SER H H 1 9.681 0.005 . . . . . A 38 SER H . 19746 1 186 . 1 1 38 38 SER HA H 1 4.932 0.012 . . . . . A 38 SER HA . 19746 1 187 . 1 1 38 38 SER HB2 H 1 4.101 0.007 . . . . . A 38 SER HB2 . 19746 1 188 . 1 1 38 38 SER HB3 H 1 3.740 0.001 . . . . . A 38 SER HB3 . 19746 1 189 . 1 1 39 39 SER H H 1 9.087 0.001 . . . . . A 39 SER H . 19746 1 190 . 1 1 39 39 SER HA H 1 4.673 0.012 . . . . . A 39 SER HA . 19746 1 191 . 1 1 39 39 SER HB2 H 1 4.107 0.000 . . . . . A 39 SER HB2 . 19746 1 192 . 1 1 39 39 SER HB3 H 1 3.974 0.010 . . . . . A 39 SER HB3 . 19746 1 193 . 1 1 41 41 CYS H H 1 7.898 0.007 . . . . . A 41 CYS H . 19746 1 194 . 1 1 41 41 CYS HA H 1 4.265 0.000 . . . . . A 41 CYS HA . 19746 1 195 . 1 1 41 41 CYS HB2 H 1 2.110 0.012 . . . . . A 41 CYS HB2 . 19746 1 196 . 1 1 41 41 CYS HB3 H 1 1.758 0.008 . . . . . A 41 CYS HB3 . 19746 1 197 . 1 1 42 42 SER H H 1 8.385 0.010 . . . . . A 42 SER H . 19746 1 198 . 1 1 42 42 SER HA H 1 4.580 0.014 . . . . . A 42 SER HA . 19746 1 199 . 1 1 42 42 SER HB2 H 1 3.681 0.002 . . . . . A 42 SER HB2 . 19746 1 200 . 1 1 42 42 SER HB3 H 1 3.546 0.003 . . . . . A 42 SER HB3 . 19746 1 201 . 1 1 43 43 GLU H H 1 8.790 0.004 . . . . . A 43 GLU H . 19746 1 202 . 1 1 43 43 GLU HA H 1 4.615 0.015 . . . . . A 43 GLU HA . 19746 1 203 . 1 1 43 43 GLU HB2 H 1 2.026 0.005 . . . . . A 43 GLU HB2 . 19746 1 204 . 1 1 43 43 GLU HB3 H 1 1.986 0.003 . . . . . A 43 GLU HB3 . 19746 1 205 . 1 1 43 43 GLU HG2 H 1 2.429 0.002 . . . . . A 43 GLU HG2 . 19746 1 206 . 1 1 43 43 GLU HG3 H 1 2.175 0.001 . . . . . A 43 GLU HG3 . 19746 1 207 . 1 1 44 44 THR H H 1 8.954 0.003 . . . . . A 44 THR H . 19746 1 208 . 1 1 44 44 THR HA H 1 4.721 0.015 . . . . . A 44 THR HA . 19746 1 209 . 1 1 44 44 THR HB H 1 4.559 0.000 . . . . . A 44 THR HB . 19746 1 210 . 1 1 44 44 THR HG21 H 1 1.146 0.001 . . . . . A 44 THR HG21 . 19746 1 211 . 1 1 44 44 THR HG22 H 1 1.146 0.001 . . . . . A 44 THR HG22 . 19746 1 212 . 1 1 44 44 THR HG23 H 1 1.146 0.001 . . . . . A 44 THR HG23 . 19746 1 213 . 1 1 45 45 GLU H H 1 8.903 0.004 . . . . . A 45 GLU H . 19746 1 214 . 1 1 45 45 GLU HA H 1 4.056 0.005 . . . . . A 45 GLU HA . 19746 1 215 . 1 1 45 45 GLU HB2 H 1 2.009 0.005 . . . . . A 45 GLU HB2 . 19746 1 216 . 1 1 45 45 GLU HB3 H 1 2.009 0.005 . . . . . A 45 GLU HB3 . 19746 1 217 . 1 1 45 45 GLU HG2 H 1 2.268 0.001 . . . . . A 45 GLU HG2 . 19746 1 218 . 1 1 45 45 GLU HG3 H 1 2.268 0.001 . . . . . A 45 GLU HG3 . 19746 1 219 . 1 1 46 46 ASN H H 1 7.957 0.003 . . . . . A 46 ASN H . 19746 1 220 . 1 1 46 46 ASN HA H 1 4.847 0.014 . . . . . A 46 ASN HA . 19746 1 221 . 1 1 46 46 ASN HB2 H 1 2.967 0.002 . . . . . A 46 ASN HB2 . 19746 1 222 . 1 1 46 46 ASN HB3 H 1 2.687 0.004 . . . . . A 46 ASN HB3 . 19746 1 223 . 1 1 47 47 ASN H H 1 7.729 0.002 . . . . . A 47 ASN H . 19746 1 224 . 1 1 47 47 ASN HA H 1 5.360 0.010 . . . . . A 47 ASN HA . 19746 1 225 . 1 1 47 47 ASN HB2 H 1 2.977 0.003 . . . . . A 47 ASN HB2 . 19746 1 226 . 1 1 47 47 ASN HB3 H 1 2.360 0.004 . . . . . A 47 ASN HB3 . 19746 1 227 . 1 1 48 48 LYS H H 1 8.600 0.005 . . . . . A 48 LYS H . 19746 1 228 . 1 1 48 48 LYS HA H 1 4.782 0.017 . . . . . A 48 LYS HA . 19746 1 229 . 1 1 48 48 LYS HB2 H 1 1.851 0.002 . . . . . A 48 LYS HB2 . 19746 1 230 . 1 1 48 48 LYS HB3 H 1 1.733 0.002 . . . . . A 48 LYS HB3 . 19746 1 231 . 1 1 48 48 LYS HG2 H 1 1.472 0.016 . . . . . A 48 LYS HG2 . 19746 1 232 . 1 1 48 48 LYS HG3 H 1 1.364 0.005 . . . . . A 48 LYS HG3 . 19746 1 233 . 1 1 48 48 LYS HD2 H 1 1.664 0.002 . . . . . A 48 LYS HD2 . 19746 1 234 . 1 1 48 48 LYS HD3 H 1 1.609 0.001 . . . . . A 48 LYS HD3 . 19746 1 235 . 1 1 48 48 LYS HE2 H 1 2.927 0.000 . . . . . A 48 LYS HE2 . 19746 1 236 . 1 1 48 48 LYS HE3 H 1 2.871 0.000 . . . . . A 48 LYS HE3 . 19746 1 237 . 1 1 49 49 CYS H H 1 9.048 0.004 . . . . . A 49 CYS H . 19746 1 238 . 1 1 49 49 CYS HA H 1 5.517 0.002 . . . . . A 49 CYS HA . 19746 1 239 . 1 1 49 49 CYS HB2 H 1 2.838 0.003 . . . . . A 49 CYS HB2 . 19746 1 240 . 1 1 49 49 CYS HB3 H 1 2.838 0.003 . . . . . A 49 CYS HB3 . 19746 1 241 . 1 1 50 50 CYS H H 1 9.342 0.002 . . . . . A 50 CYS H . 19746 1 242 . 1 1 50 50 CYS HA H 1 5.216 0.008 . . . . . A 50 CYS HA . 19746 1 243 . 1 1 50 50 CYS HB2 H 1 3.722 0.004 . . . . . A 50 CYS HB2 . 19746 1 244 . 1 1 50 50 CYS HB3 H 1 3.631 0.003 . . . . . A 50 CYS HB3 . 19746 1 245 . 1 1 51 51 SER H H 1 9.182 0.004 . . . . . A 51 SER H . 19746 1 246 . 1 1 51 51 SER HA H 1 4.948 0.012 . . . . . A 51 SER HA . 19746 1 247 . 1 1 51 51 SER HB2 H 1 3.932 0.002 . . . . . A 51 SER HB2 . 19746 1 248 . 1 1 51 51 SER HB3 H 1 3.872 0.001 . . . . . A 51 SER HB3 . 19746 1 249 . 1 1 52 52 THR H H 1 7.570 0.004 . . . . . A 52 THR H . 19746 1 250 . 1 1 52 52 THR HA H 1 4.639 0.009 . . . . . A 52 THR HA . 19746 1 251 . 1 1 52 52 THR HB H 1 4.247 0.009 . . . . . A 52 THR HB . 19746 1 252 . 1 1 52 52 THR HG21 H 1 1.167 0.001 . . . . . A 52 THR HG21 . 19746 1 253 . 1 1 52 52 THR HG22 H 1 1.167 0.001 . . . . . A 52 THR HG22 . 19746 1 254 . 1 1 52 52 THR HG23 H 1 1.167 0.001 . . . . . A 52 THR HG23 . 19746 1 255 . 1 1 53 53 ASP H H 1 7.844 0.012 . . . . . A 53 ASP H . 19746 1 256 . 1 1 53 53 ASP HA H 1 4.608 0.012 . . . . . A 53 ASP HA . 19746 1 257 . 1 1 53 53 ASP HB2 H 1 3.684 0.002 . . . . . A 53 ASP HB2 . 19746 1 258 . 1 1 53 53 ASP HB3 H 1 3.684 0.002 . . . . . A 53 ASP HB3 . 19746 1 259 . 1 1 54 54 ARG H H 1 8.146 0.003 . . . . . A 54 ARG H . 19746 1 260 . 1 1 54 54 ARG HA H 1 4.182 0.000 . . . . . A 54 ARG HA . 19746 1 261 . 1 1 55 55 CYS H H 1 7.899 0.002 . . . . . A 55 CYS H . 19746 1 262 . 1 1 55 55 CYS HA H 1 4.526 0.011 . . . . . A 55 CYS HA . 19746 1 263 . 1 1 55 55 CYS HB2 H 1 3.800 0.001 . . . . . A 55 CYS HB2 . 19746 1 264 . 1 1 55 55 CYS HB3 H 1 3.383 0.002 . . . . . A 55 CYS HB3 . 19746 1 265 . 1 1 56 56 ASN H H 1 8.751 0.009 . . . . . A 56 ASN H . 19746 1 266 . 1 1 56 56 ASN HA H 1 4.687 0.000 . . . . . A 56 ASN HA . 19746 1 267 . 1 1 56 56 ASN HB2 H 1 2.810 0.009 . . . . . A 56 ASN HB2 . 19746 1 268 . 1 1 56 56 ASN HB3 H 1 2.284 0.011 . . . . . A 56 ASN HB3 . 19746 1 stop_ save_