data_6915 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6915 _Entry.Title ; 1H and 15N Chemical Shift Assignments of Recombinant Dendroaspin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-12-05 _Entry.Accession_date 2005-12-05 _Entry.Last_release_date 2009-05-27 _Entry.Original_release_date 2009-05-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Woei-Jer Chuang . . . 6915 2 Chun-Ho Cheng . . . 6915 3 Yi-Chun Chen . . . 6915 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6915 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 59 6915 '1H chemical shifts' 385 6915 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 . . 2009-05-27 2005-12-05 original author . 6915 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LA1 'BMRB Entry Tracking System' 6915 stop_ save_ ############### # Citations # ############### save_ciration_1 _Citation.Sf_category citations _Citation.Sf_framecode ciration_1 _Citation.Entry_ID 6915 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Expression in Pichia pastoris and backbone dynamics of dendroaspin, a three finger toxin' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Woei-Jer Chuang . . . 6915 1 2 Chun-Ho Cheng . . . 6915 1 3 Yi-Chun Chen . . . 6915 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6915 _Assembly.ID 1 _Assembly.Name 'Dendroaspin monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _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 'Dendroaspin monomer' 1 $snake_toxin . . no native no yes . . . 6915 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 11 11 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . 6915 1 2 disulfide single . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . 6915 1 3 disulfide single . 1 . 1 CYS 47 47 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . 6915 1 4 disulfide single . 1 . 1 CYS 60 60 SG . 1 . 1 CYS 65 65 SG . . . . . . . . . . 6915 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_snake_toxin _Entity.Sf_category entity _Entity.Sf_framecode snake_toxin _Entity.Entry_ID 6915 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Dendroaspin - snake toxin' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EFHHHHHHRICYNHLGTKPP TTETCQEDSCYKNIWTFDNI IRRGCGCFTPRGDMPGPYCC ESDKCNL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '1 -7 GLU and 9 1 ARG; etc.' _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'disintegrin; bind to integrin alphaIIbbeta3' 6915 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID dendroaspin 6915 1 disintegrin 6915 1 integrin 6915 1 'snake toxin' 6915 1 'three-fingered fold' 6915 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 -7 GLU . 6915 1 2 -5 PHE . 6915 1 3 -5 HIS . 6915 1 4 -4 HIS . 6915 1 5 -3 HIS . 6915 1 6 -2 HIS . 6915 1 7 -1 HIS . 6915 1 8 0 HIS . 6915 1 9 1 ARG . 6915 1 10 2 ILE . 6915 1 11 3 CYS . 6915 1 12 4 TYR . 6915 1 13 5 ASN . 6915 1 14 6 HIS . 6915 1 15 7 LEU . 6915 1 16 8 GLY . 6915 1 17 9 THR . 6915 1 18 10 LYS . 6915 1 19 11 PRO . 6915 1 20 12 PRO . 6915 1 21 13 THR . 6915 1 22 14 THR . 6915 1 23 15 GLU . 6915 1 24 16 THR . 6915 1 25 17 CYS . 6915 1 26 18 GLN . 6915 1 27 19 GLU . 6915 1 28 20 ASP . 6915 1 29 21 SER . 6915 1 30 22 CYS . 6915 1 31 23 TYR . 6915 1 32 24 LYS . 6915 1 33 25 ASN . 6915 1 34 26 ILE . 6915 1 35 27 TRP . 6915 1 36 28 THR . 6915 1 37 29 PHE . 6915 1 38 30 ASP . 6915 1 39 31 ASN . 6915 1 40 32 ILE . 6915 1 41 33 ILE . 6915 1 42 34 ARG . 6915 1 43 35 ARG . 6915 1 44 36 GLY . 6915 1 45 37 CYS . 6915 1 46 38 GLY . 6915 1 47 39 CYS . 6915 1 48 40 PHE . 6915 1 49 41 THR . 6915 1 50 42 PRO . 6915 1 51 43 ARG . 6915 1 52 44 GLY . 6915 1 53 45 ASP . 6915 1 54 46 MET . 6915 1 55 47 PRO . 6915 1 56 48 GLY . 6915 1 57 49 PRO . 6915 1 58 50 TYR . 6915 1 59 51 CYS . 6915 1 60 52 CYS . 6915 1 61 53 GLU . 6915 1 62 54 SER . 6915 1 63 55 ASP . 6915 1 64 56 LYS . 6915 1 65 57 CYS . 6915 1 66 58 ASN . 6915 1 67 59 LEU . 6915 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 . GLU 1 1 6915 1 . PHE 2 2 6915 1 . HIS 3 3 6915 1 . HIS 4 4 6915 1 . HIS 5 5 6915 1 . HIS 6 6 6915 1 . HIS 7 7 6915 1 . HIS 8 8 6915 1 . ARG 9 9 6915 1 . ILE 10 10 6915 1 . CYS 11 11 6915 1 . TYR 12 12 6915 1 . ASN 13 13 6915 1 . HIS 14 14 6915 1 . LEU 15 15 6915 1 . GLY 16 16 6915 1 . THR 17 17 6915 1 . LYS 18 18 6915 1 . PRO 19 19 6915 1 . PRO 20 20 6915 1 . THR 21 21 6915 1 . THR 22 22 6915 1 . GLU 23 23 6915 1 . THR 24 24 6915 1 . CYS 25 25 6915 1 . GLN 26 26 6915 1 . GLU 27 27 6915 1 . ASP 28 28 6915 1 . SER 29 29 6915 1 . CYS 30 30 6915 1 . TYR 31 31 6915 1 . LYS 32 32 6915 1 . ASN 33 33 6915 1 . ILE 34 34 6915 1 . TRP 35 35 6915 1 . THR 36 36 6915 1 . PHE 37 37 6915 1 . ASP 38 38 6915 1 . ASN 39 39 6915 1 . ILE 40 40 6915 1 . ILE 41 41 6915 1 . ARG 42 42 6915 1 . ARG 43 43 6915 1 . GLY 44 44 6915 1 . CYS 45 45 6915 1 . GLY 46 46 6915 1 . CYS 47 47 6915 1 . PHE 48 48 6915 1 . THR 49 49 6915 1 . PRO 50 50 6915 1 . ARG 51 51 6915 1 . GLY 52 52 6915 1 . ASP 53 53 6915 1 . MET 54 54 6915 1 . PRO 55 55 6915 1 . GLY 56 56 6915 1 . PRO 57 57 6915 1 . TYR 58 58 6915 1 . CYS 59 59 6915 1 . CYS 60 60 6915 1 . GLU 61 61 6915 1 . SER 62 62 6915 1 . ASP 63 63 6915 1 . LYS 64 64 6915 1 . CYS 65 65 6915 1 . ASN 66 66 6915 1 . LEU 67 67 6915 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 6915 _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 $snake_toxin . 8619 organism . 'Dendroaspis jamesoni' 'Jameson's mamba' . . Eukaryota Viridiplantae Dendroaspis jamesoni . . . . . . . . . . . . . . . . . . . . . 6915 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 6915 _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 $snake_toxin . 'recombinant technology' . 'Pichia pastoris' . 4922 Pichia pastoris . . . . . . . . . . . . . . . . . . . . . . . 6915 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6915 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '90 % H2O, 10 % D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Dendroaspin . . . 1 $snake_toxin . . 3.18 . . mM 0.1 . . . 6915 1 2 H2O . . . . . . . 90 . . % . . . . 6915 1 3 D2O . . . . . . . 10 . . % . . . . 6915 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6915 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '100 % D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Dendroaspin . . . 1 $snake_toxin . . 3.18 . . mM 0.1 . . . 6915 2 2 D2O . . . . . . . 100 . . % . . . . 6915 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6915 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '90 % H2O, 10 % D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Dendroaspin '[U-98% 15N]' . . 1 $snake_toxin . . 1.92 . . mM 0.01 . . . 6915 3 2 H2O . . . . . . . 90 . . % . . . . 6915 3 3 D2O . . . . . . . 10 . . % . . . . 6915 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6915 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'in 90% H2O and 10 % D2O or in 100 % D2O' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 1.2 0.05 pH 6915 1 temperature 300 0.01 K 6915 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6915 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6915 _Software.ID 2 _Software.Name AURELIA _Software.Version 3.0 _Software.Details . 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 6915 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6915 _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 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6915 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6915 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6915 1 4 '3D 1H-1H-15N TOCSY' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6915 1 5 '3D 1H-1H-15N NOESY' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6915 1 6 '3D HNHA' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6915 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6915 _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 0.05 internal direct 1.0 . . . 1 $ciration_1 . . 1 $ciration_1 6915 1 N 15 DSS 'methyl protons' . . . . ppm 0.1 internal indirect 0.101329118 . . . 1 $ciration_1 . . 1 $ciration_1 6915 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6915 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 . . 3 $sample_3 isotropic 6915 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 6915 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 9 9 ARG H H 1 8.47 0.01 . 1 . . . . 1 ARG H . 6915 1 2 . 1 1 9 9 ARG HA H 1 4.45 0.01 . 1 . . . . 1 ARG HA . 6915 1 3 . 1 1 9 9 ARG HB2 H 1 1.89 0.01 . 1 . . . . 1 ARG HB2 . 6915 1 4 . 1 1 9 9 ARG HG2 H 1 1.33 0.01 . 1 . . . . 1 ARG HG2 . 6915 1 5 . 1 1 9 9 ARG HG3 H 1 1.33 0.01 . 1 . . . . 1 ARG HG3 . 6915 1 6 . 1 1 9 9 ARG HD2 H 1 2.96 0.01 . 2 . . . . 1 ARG HD2 . 6915 1 7 . 1 1 9 9 ARG HD3 H 1 3.45 0.01 . 2 . . . . 1 ARG HD3 . 6915 1 8 . 1 1 9 9 ARG HH11 H 1 6.67 0.01 . 1 . . . . 1 ARG HH11 . 6915 1 9 . 1 1 9 9 ARG N N 15 120.47 0.1 . 1 . . . . 1 ARG N . 6915 1 10 . 1 1 10 10 ILE H H 1 8.01 0.01 . 1 . . . . 2 ILE H . 6915 1 11 . 1 1 10 10 ILE HA H 1 4.74 0.01 . 1 . . . . 2 ILE HA . 6915 1 12 . 1 1 10 10 ILE HB H 1 1.44 0.01 . 1 . . . . 2 ILE HB . 6915 1 13 . 1 1 10 10 ILE HG12 H 1 1.50 0.01 . 2 . . . . 2 ILE HG12 . 6915 1 14 . 1 1 10 10 ILE HG13 H 1 1.15 0.01 . 2 . . . . 2 ILE HG13 . 6915 1 15 . 1 1 10 10 ILE HG21 H 1 0.67 0.01 . 1 . . . . 2 ILE HG2 . 6915 1 16 . 1 1 10 10 ILE HG22 H 1 0.67 0.01 . 1 . . . . 2 ILE HG2 . 6915 1 17 . 1 1 10 10 ILE HG23 H 1 0.67 0.01 . 1 . . . . 2 ILE HG2 . 6915 1 18 . 1 1 10 10 ILE HD11 H 1 0.78 0.01 . 1 . . . . 2 ILE HD1 . 6915 1 19 . 1 1 10 10 ILE HD12 H 1 0.78 0.01 . 1 . . . . 2 ILE HD1 . 6915 1 20 . 1 1 10 10 ILE HD13 H 1 0.78 0.01 . 1 . . . . 2 ILE HD1 . 6915 1 21 . 1 1 10 10 ILE N N 15 125.44 0.1 . 1 . . . . 2 ILE N . 6915 1 22 . 1 1 11 11 CYS H H 1 8.66 0.01 . 1 . . . . 3 CYS H . 6915 1 23 . 1 1 11 11 CYS HA H 1 5.18 0.01 . 1 . . . . 3 CYS HA . 6915 1 24 . 1 1 11 11 CYS HB2 H 1 2.99 0.01 . 2 . . . . 3 CYS HB2 . 6915 1 25 . 1 1 11 11 CYS HB3 H 1 2.24 0.01 . 2 . . . . 3 CYS HB3 . 6915 1 26 . 1 1 11 11 CYS N N 15 122.21 0.1 . 1 . . . . 3 CYS N . 6915 1 27 . 1 1 12 12 TYR H H 1 9.38 0.01 . 1 . . . . 4 TYR H . 6915 1 28 . 1 1 12 12 TYR HA H 1 5.31 0.01 . 1 . . . . 4 TYR HA . 6915 1 29 . 1 1 12 12 TYR HB2 H 1 3.92 0.01 . 2 . . . . 4 TYR HB2 . 6915 1 30 . 1 1 12 12 TYR HB3 H 1 2.54 0.01 . 2 . . . . 4 TYR HB3 . 6915 1 31 . 1 1 12 12 TYR HD1 H 1 7.23 0.01 . 1 . . . . 4 TYR HD1 . 6915 1 32 . 1 1 12 12 TYR HD2 H 1 7.23 0.01 . 1 . . . . 4 TYR HD2 . 6915 1 33 . 1 1 12 12 TYR HE1 H 1 6.89 0.01 . 1 . . . . 4 TYR HE1 . 6915 1 34 . 1 1 12 12 TYR HE2 H 1 6.89 0.01 . 1 . . . . 4 TYR HE2 . 6915 1 35 . 1 1 12 12 TYR N N 15 120.22 0.1 . 1 . . . . 4 TYR N . 6915 1 36 . 1 1 13 13 ASN H H 1 9.04 0.01 . 1 . . . . 5 ASN H . 6915 1 37 . 1 1 13 13 ASN HA H 1 4.72 0.01 . 1 . . . . 5 ASN HA . 6915 1 38 . 1 1 13 13 ASN HB2 H 1 2.39 0.01 . 2 . . . . 5 ASN HB2 . 6915 1 39 . 1 1 13 13 ASN HB3 H 1 3.20 0.01 . 2 . . . . 5 ASN HB3 . 6915 1 40 . 1 1 13 13 ASN HD21 H 1 7.24 0.01 . 2 . . . . 5 ASN HD21 . 6915 1 41 . 1 1 13 13 ASN HD22 H 1 6.73 0.01 . 2 . . . . 5 ASN HD22 . 6915 1 42 . 1 1 13 13 ASN N N 15 116.99 0.1 . 1 . . . . 5 ASN N . 6915 1 43 . 1 1 13 13 ASN ND2 N 15 109.77 0.1 . 1 . . . . 5 ASN ND2 . 6915 1 44 . 1 1 14 14 HIS H H 1 9.42 0.01 . 1 . . . . 6 HIS H . 6915 1 45 . 1 1 14 14 HIS HA H 1 4.64 0.01 . 1 . . . . 6 HIS HA . 6915 1 46 . 1 1 14 14 HIS HB2 H 1 3.61 0.01 . 2 . . . . 6 HIS HB2 . 6915 1 47 . 1 1 14 14 HIS HB3 H 1 2.78 0.01 . 2 . . . . 6 HIS HB3 . 6915 1 48 . 1 1 14 14 HIS HD1 H 1 6.81 0.01 . 1 . . . . 6 HIS HD1 . 6915 1 49 . 1 1 14 14 HIS HE1 H 1 7.53 0.01 . 1 . . . . 6 HIS HE1 . 6915 1 50 . 1 1 14 14 HIS N N 15 121.21 0.1 . 1 . . . . 6 HIS N . 6915 1 51 . 1 1 15 15 LEU H H 1 8.37 0.01 . 1 . . . . 7 LEU H . 6915 1 52 . 1 1 15 15 LEU HA H 1 4.72 0.01 . 1 . . . . 7 LEU HA . 6915 1 53 . 1 1 15 15 LEU HB2 H 1 1.65 0.01 . 2 . . . . 7 LEU HB2 . 6915 1 54 . 1 1 15 15 LEU HB3 H 1 1.55 0.01 . 2 . . . . 7 LEU HB3 . 6915 1 55 . 1 1 15 15 LEU HG H 1 1.77 0.01 . 1 . . . . 7 LEU HG . 6915 1 56 . 1 1 15 15 LEU HD11 H 1 1.01 0.01 . 1 . . . . 7 LEU HD1 . 6915 1 57 . 1 1 15 15 LEU HD12 H 1 1.01 0.01 . 1 . . . . 7 LEU HD1 . 6915 1 58 . 1 1 15 15 LEU HD13 H 1 1.01 0.01 . 1 . . . . 7 LEU HD1 . 6915 1 59 . 1 1 15 15 LEU N N 15 121.21 0.1 . 1 . . . . 7 LEU N . 6915 1 60 . 1 1 16 16 GLY H H 1 9.25 0.01 . 1 . . . . 8 GLY H . 6915 1 61 . 1 1 16 16 GLY HA2 H 1 3.99 0.01 . 1 . . . . 8 GLY HA2 . 6915 1 62 . 1 1 16 16 GLY HA3 H 1 3.99 0.01 . 1 . . . . 8 GLY HA3 . 6915 1 63 . 1 1 16 16 GLY N N 15 106.79 0.1 . 1 . . . . 8 GLY N . 6915 1 64 . 1 1 17 17 THR H H 1 8.52 0.01 . 1 . . . . 9 THR H . 6915 1 65 . 1 1 17 17 THR HA H 1 4.78 0.01 . 1 . . . . 9 THR HA . 6915 1 66 . 1 1 17 17 THR HB H 1 4.72 0.01 . 1 . . . . 9 THR HB . 6915 1 67 . 1 1 17 17 THR HG21 H 1 1.18 0.01 . 1 . . . . 9 THR HG1 . 6915 1 68 . 1 1 17 17 THR HG22 H 1 1.18 0.01 . 1 . . . . 9 THR HG1 . 6915 1 69 . 1 1 17 17 THR HG23 H 1 1.18 0.01 . 1 . . . . 9 THR HG1 . 6915 1 70 . 1 1 17 17 THR N N 15 115.24 0.1 . 1 . . . . 9 THR N . 6915 1 71 . 1 1 18 18 LYS H H 1 7.83 0.01 . 1 . . . . 10 LYS H . 6915 1 72 . 1 1 18 18 LYS HA H 1 4.40 0.01 . 1 . . . . 10 LYS HA . 6915 1 73 . 1 1 18 18 LYS HB2 H 1 2.13 0.01 . 2 . . . . 10 LYS HB2 . 6915 1 74 . 1 1 18 18 LYS HB3 H 1 2.16 0.01 . 2 . . . . 10 LYS HB3 . 6915 1 75 . 1 1 18 18 LYS HG2 H 1 1.63 0.01 . 2 . . . . 10 LYS HG2 . 6915 1 76 . 1 1 18 18 LYS HG3 H 1 1.79 0.01 . 2 . . . . 10 LYS HG3 . 6915 1 77 . 1 1 18 18 LYS HD2 H 1 1.86 0.01 . 1 . . . . 10 LYS HD2 . 6915 1 78 . 1 1 18 18 LYS HD3 H 1 1.86 0.01 . 1 . . . . 10 LYS HD3 . 6915 1 79 . 1 1 18 18 LYS HE2 H 1 3.10 0.01 . 1 . . . . 10 LYS HE2 . 6915 1 80 . 1 1 18 18 LYS HE3 H 1 3.10 0.01 . 1 . . . . 10 LYS HE3 . 6915 1 81 . 1 1 18 18 LYS HZ1 H 1 7.44 0.01 . 1 . . . . 10 LYS HZ . 6915 1 82 . 1 1 18 18 LYS HZ2 H 1 7.44 0.01 . 1 . . . . 10 LYS HZ . 6915 1 83 . 1 1 18 18 LYS HZ3 H 1 7.44 0.01 . 1 . . . . 10 LYS HZ . 6915 1 84 . 1 1 18 18 LYS N N 15 122.21 0.1 . 1 . . . . 10 LYS N . 6915 1 85 . 1 1 19 19 PRO HA H 1 4.47 0.01 . 1 . . . . 11 PRO HA . 6915 1 86 . 1 1 19 19 PRO HB2 H 1 1.72 0.01 . 2 . . . . 11 PRO HB2 . 6915 1 87 . 1 1 19 19 PRO HB3 H 1 2.30 0.01 . 2 . . . . 11 PRO HB3 . 6915 1 88 . 1 1 19 19 PRO HG2 H 1 1.92 0.01 . 2 . . . . 11 PRO HG2 . 6915 1 89 . 1 1 19 19 PRO HG3 H 1 2.02 0.01 . 2 . . . . 11 PRO HG3 . 6915 1 90 . 1 1 19 19 PRO HD2 H 1 3.60 0.01 . 2 . . . . 11 PRO HD2 . 6915 1 91 . 1 1 19 19 PRO HD3 H 1 3.84 0.01 . 2 . . . . 11 PRO HD3 . 6915 1 92 . 1 1 20 20 PRO HA H 1 2.10 0.01 . 1 . . . . 12 PRO HA . 6915 1 93 . 1 1 20 20 PRO HB2 H 1 1.72 0.01 . 1 . . . . 12 PRO HB2 . 6915 1 94 . 1 1 20 20 PRO HG2 H 1 1.57 0.01 . 2 . . . . 12 PRO HG2 . 6915 1 95 . 1 1 20 20 PRO HG3 H 1 1.90 0.01 . 2 . . . . 12 PRO HG3 . 6915 1 96 . 1 1 20 20 PRO HD2 H 1 3.44 0.01 . 2 . . . . 12 PRO HD2 . 6915 1 97 . 1 1 20 20 PRO HD3 H 1 3.64 0.01 . 2 . . . . 12 PRO HD3 . 6915 1 98 . 1 1 21 21 THR H H 1 7.55 0.01 . 1 . . . . 13 THR H . 6915 1 99 . 1 1 21 21 THR HA H 1 4.71 0.01 . 1 . . . . 13 THR HA . 6915 1 100 . 1 1 21 21 THR HB H 1 4.46 0.01 . 1 . . . . 13 THR HB . 6915 1 101 . 1 1 21 21 THR HG21 H 1 1.23 0.01 . 1 . . . . 13 THR HG1 . 6915 1 102 . 1 1 21 21 THR HG22 H 1 1.23 0.01 . 1 . . . . 13 THR HG1 . 6915 1 103 . 1 1 21 21 THR HG23 H 1 1.23 0.01 . 1 . . . . 13 THR HG1 . 6915 1 104 . 1 1 21 21 THR N N 15 113.01 0.1 . 1 . . . . 13 THR N . 6915 1 105 . 1 1 22 22 THR H H 1 8.37 0.01 . 1 . . . . 14 THR H . 6915 1 106 . 1 1 22 22 THR HA H 1 5.25 0.01 . 1 . . . . 14 THR HA . 6915 1 107 . 1 1 22 22 THR HB H 1 3.83 0.01 . 1 . . . . 14 THR HB . 6915 1 108 . 1 1 22 22 THR HG21 H 1 0.58 0.01 . 1 . . . . 14 THR HG1 . 6915 1 109 . 1 1 22 22 THR HG22 H 1 0.58 0.01 . 1 . . . . 14 THR HG1 . 6915 1 110 . 1 1 22 22 THR HG23 H 1 0.58 0.01 . 1 . . . . 14 THR HG1 . 6915 1 111 . 1 1 22 22 THR N N 15 108.28 0.1 . 1 . . . . 14 THR N . 6915 1 112 . 1 1 23 23 GLU H H 1 8.79 0.01 . 1 . . . . 15 GLU H . 6915 1 113 . 1 1 23 23 GLU HA H 1 4.76 0.01 . 1 . . . . 15 GLU HA . 6915 1 114 . 1 1 23 23 GLU HB2 H 1 2.09 0.01 . 2 . . . . 15 GLU HB2 . 6915 1 115 . 1 1 23 23 GLU HB3 H 1 2.19 0.01 . 2 . . . . 15 GLU HB3 . 6915 1 116 . 1 1 23 23 GLU HG2 H 1 1.81 0.01 . 1 . . . . 15 GLU HG2 . 6915 1 117 . 1 1 23 23 GLU N N 15 115.99 0.1 . 1 . . . . 15 GLU N . 6915 1 118 . 1 1 24 24 THR H H 1 8.36 0.01 . 1 . . . . 16 THR H . 6915 1 119 . 1 1 24 24 THR HA H 1 4.73 0.01 . 1 . . . . 16 THR HA . 6915 1 120 . 1 1 24 24 THR HB H 1 4.10 0.01 . 1 . . . . 16 THR HB . 6915 1 121 . 1 1 24 24 THR HG21 H 1 1.01 0.01 . 1 . . . . 16 THR HG1 . 6915 1 122 . 1 1 24 24 THR HG22 H 1 1.01 0.01 . 1 . . . . 16 THR HG1 . 6915 1 123 . 1 1 24 24 THR HG23 H 1 1.01 0.01 . 1 . . . . 16 THR HG1 . 6915 1 124 . 1 1 24 24 THR N N 15 115.00 0.01 . 1 . . . . 16 THR N . 6915 1 125 . 1 1 25 25 CYS H H 1 9.31 0.01 . 1 . . . . 17 CYS H . 6915 1 126 . 1 1 25 25 CYS HA H 1 5.07 0.01 . 1 . . . . 17 CYS HA . 6915 1 127 . 1 1 25 25 CYS HB2 H 1 2.82 0.01 . 2 . . . . 17 CYS HB2 . 6915 1 128 . 1 1 25 25 CYS HB3 H 1 3.46 0.01 . 2 . . . . 17 CYS HB3 . 6915 1 129 . 1 1 25 25 CYS N N 15 124.20 0.1 . 1 . . . . 17 CYS N . 6915 1 130 . 1 1 26 26 GLN H H 1 9.00 0.01 . 1 . . . . 18 GLN H . 6915 1 131 . 1 1 26 26 GLN HA H 1 4.21 0.01 . 1 . . . . 18 GLN HA . 6915 1 132 . 1 1 26 26 GLN HB2 H 1 1.97 0.01 . 2 . . . . 18 GLN HB2 . 6915 1 133 . 1 1 26 26 GLN HB3 H 1 2.15 0.01 . 2 . . . . 18 GLN HB3 . 6915 1 134 . 1 1 26 26 GLN HG2 H 1 2.42 0.01 . 2 . . . . 18 GLN HG2 . 6915 1 135 . 1 1 26 26 GLN HG3 H 1 2.39 0.01 . 2 . . . . 18 GLN HG3 . 6915 1 136 . 1 1 26 26 GLN HE21 H 1 7.53 0.01 . 2 . . . . 18 GLN HE21 . 6915 1 137 . 1 1 26 26 GLN HE22 H 1 6.73 0.01 . 2 . . . . 18 GLN HE22 . 6915 1 138 . 1 1 26 26 GLN N N 15 117.73 0.1 . 1 . . . . 18 GLN N . 6915 1 139 . 1 1 26 26 GLN NE2 N 15 111.52 0.1 . 1 . . . . 18 GLN NE2 . 6915 1 140 . 1 1 27 27 GLU H H 1 8.80 0.01 . 1 . . . . 19 GLU H . 6915 1 141 . 1 1 27 27 GLU HA H 1 4.33 0.01 . 1 . . . . 19 GLU HA . 6915 1 142 . 1 1 27 27 GLU HB2 H 1 2.36 0.01 . 2 . . . . 19 GLU HB2 . 6915 1 143 . 1 1 27 27 GLU HB3 H 1 2.41 0.01 . 2 . . . . 19 GLU HB3 . 6915 1 144 . 1 1 27 27 GLU HG2 H 1 2.60 0.01 . 1 . . . . 19 GLU HG2 . 6915 1 145 . 1 1 27 27 GLU N N 15 121.46 0.1 . 1 . . . . 19 GLU N . 6915 1 146 . 1 1 28 28 ASP H H 1 8.25 0.01 . 1 . . . . 20 ASP H . 6915 1 147 . 1 1 28 28 ASP HA H 1 4.57 0.01 . 1 . . . . 20 ASP HA . 6915 1 148 . 1 1 28 28 ASP HB2 H 1 3.03 0.01 . 2 . . . . 20 ASP HB2 . 6915 1 149 . 1 1 28 28 ASP HB3 H 1 2.92 0.01 . 2 . . . . 20 ASP HB3 . 6915 1 150 . 1 1 28 28 ASP N N 15 114.75 0.1 . 1 . . . . 20 ASP N . 6915 1 151 . 1 1 29 29 SER H H 1 7.31 0.01 . 1 . . . . 21 SER H . 6915 1 152 . 1 1 29 29 SER HA H 1 5.39 0.01 . 1 . . . . 21 SER HA . 6915 1 153 . 1 1 29 29 SER HB2 H 1 3.78 0.01 . 2 . . . . 21 SER HB2 . 6915 1 154 . 1 1 29 29 SER HB3 H 1 3.69 0.01 . 2 . . . . 21 SER HB3 . 6915 1 155 . 1 1 29 29 SER N N 15 112.51 0.1 . 1 . . . . 21 SER N . 6915 1 156 . 1 1 30 30 CYS H H 1 9.01 0.01 . 1 . . . . 22 CYS H . 6915 1 157 . 1 1 30 30 CYS HA H 1 5.62 0.01 . 1 . . . . 22 CYS HA . 6915 1 158 . 1 1 30 30 CYS HB2 H 1 3.43 0.01 . 2 . . . . 22 CYS HB2 . 6915 1 159 . 1 1 30 30 CYS HB3 H 1 2.65 0.01 . 2 . . . . 22 CYS HB3 . 6915 1 160 . 1 1 30 30 CYS N N 15 116.49 0.1 . 1 . . . . 22 CYS N . 6915 1 161 . 1 1 31 31 TYR H H 1 8.71 0.01 . 1 . . . . 23 TYR H . 6915 1 162 . 1 1 31 31 TYR HA H 1 6.40 0.01 . 1 . . . . 23 TYR HA . 6915 1 163 . 1 1 31 31 TYR HB2 H 1 3.75 0.01 . 2 . . . . 23 TYR HB2 . 6915 1 164 . 1 1 31 31 TYR HB3 H 1 2.82 0.01 . 2 . . . . 23 TYR HB3 . 6915 1 165 . 1 1 31 31 TYR HD1 H 1 6.86 0.01 . 1 . . . . 23 TYR HD1 . 6915 1 166 . 1 1 31 31 TYR HD2 H 1 6.86 0.01 . 1 . . . . 23 TYR HD2 . 6915 1 167 . 1 1 31 31 TYR HE1 H 1 6.65 0.01 . 1 . . . . 23 TYR HE1 . 6915 1 168 . 1 1 31 31 TYR HE2 H 1 6.65 0.01 . 1 . . . . 23 TYR HE2 . 6915 1 169 . 1 1 31 31 TYR N N 15 113.01 0.1 . 1 . . . . 23 TYR N . 6915 1 170 . 1 1 32 32 LYS H H 1 9.68 0.01 . 1 . . . . 24 LYS H . 6915 1 171 . 1 1 32 32 LYS HA H 1 5.05 0.01 . 1 . . . . 24 LYS HA . 6915 1 172 . 1 1 32 32 LYS HB2 H 1 2.03 0.01 . 2 . . . . 24 LYS HB2 . 6915 1 173 . 1 1 32 32 LYS HB3 H 1 1.92 0.01 . 2 . . . . 24 LYS HB3 . 6915 1 174 . 1 1 32 32 LYS HG2 H 1 1.02 0.01 . 2 . . . . 24 LYS HG2 . 6915 1 175 . 1 1 32 32 LYS HG3 H 1 1.14 0.01 . 2 . . . . 24 LYS HG3 . 6915 1 176 . 1 1 32 32 LYS HD2 H 1 1.57 0.01 . 1 . . . . 24 LYS HD2 . 6915 1 177 . 1 1 32 32 LYS HD3 H 1 1.57 0.01 . 1 . . . . 24 LYS HD3 . 6915 1 178 . 1 1 32 32 LYS HE2 H 1 2.64 0.01 . 1 . . . . 24 LYS HE2 . 6915 1 179 . 1 1 32 32 LYS HE3 H 1 2.64 0.01 . 1 . . . . 24 LYS HE3 . 6915 1 180 . 1 1 32 32 LYS N N 15 124.94 0.1 . 1 . . . . 24 LYS N . 6915 1 181 . 1 1 33 33 ASN H H 1 10.31 0.01 . 1 . . . . 25 ASN H . 6915 1 182 . 1 1 33 33 ASN HA H 1 5.58 0.01 . 1 . . . . 25 ASN HA . 6915 1 183 . 1 1 33 33 ASN HB2 H 1 3.24 0.01 . 2 . . . . 25 ASN HB2 . 6915 1 184 . 1 1 33 33 ASN HB3 H 1 2.63 0.01 . 2 . . . . 25 ASN HB3 . 6915 1 185 . 1 1 33 33 ASN HD21 H 1 8.07 0.01 . 2 . . . . 25 ASN HD21 . 6915 1 186 . 1 1 33 33 ASN HD22 H 1 6.99 0.01 . 2 . . . . 25 ASN HD22 . 6915 1 187 . 1 1 33 33 ASN N N 15 126.93 0.1 . 1 . . . . 25 ASN N . 6915 1 188 . 1 1 33 33 ASN ND2 N 15 111.52 0.1 . 1 . . . . 25 ASN ND2 . 6915 1 189 . 1 1 34 34 ILE H H 1 8.42 0.01 . 1 . . . . 26 ILE H . 6915 1 190 . 1 1 34 34 ILE HA H 1 4.27 0.01 . 1 . . . . 26 ILE HA . 6915 1 191 . 1 1 34 34 ILE HB H 1 1.56 0.01 . 1 . . . . 26 ILE HB . 6915 1 192 . 1 1 34 34 ILE HG12 H 1 0.58 0.01 . 1 . . . . 26 ILE HG12 . 6915 1 193 . 1 1 34 34 ILE HG21 H 1 0.44 0.01 . 1 . . . . 26 ILE HG2 . 6915 1 194 . 1 1 34 34 ILE HG22 H 1 0.44 0.01 . 1 . . . . 26 ILE HG2 . 6915 1 195 . 1 1 34 34 ILE HG23 H 1 0.44 0.01 . 1 . . . . 26 ILE HG2 . 6915 1 196 . 1 1 34 34 ILE HD11 H 1 0.02 0.01 . 1 . . . . 26 ILE HD1 . 6915 1 197 . 1 1 34 34 ILE HD12 H 1 0.02 0.01 . 1 . . . . 26 ILE HD1 . 6915 1 198 . 1 1 34 34 ILE HD13 H 1 0.02 0.01 . 1 . . . . 26 ILE HD1 . 6915 1 199 . 1 1 34 34 ILE N N 15 119.22 0.1 . 1 . . . . 26 ILE N . 6915 1 200 . 1 1 35 35 TRP H H 1 7.54 0.01 . 1 . . . . 27 TRP H . 6915 1 201 . 1 1 35 35 TRP HA H 1 4.98 0.01 . 1 . . . . 27 TRP HA . 6915 1 202 . 1 1 35 35 TRP HB2 H 1 3.25 0.01 . 2 . . . . 27 TRP HB2 . 6915 1 203 . 1 1 35 35 TRP HB3 H 1 3.39 0.01 . 2 . . . . 27 TRP HB3 . 6915 1 204 . 1 1 35 35 TRP HD1 H 1 7.60 0.01 . 1 . . . . 27 TRP HD1 . 6915 1 205 . 1 1 35 35 TRP HE1 H 1 10.31 0.01 . 1 . . . . 27 TRP HE1 . 6915 1 206 . 1 1 35 35 TRP HZ2 H 1 7.50 0.01 . 1 . . . . 27 TRP HZ2 . 6915 1 207 . 1 1 35 35 TRP HH2 H 1 7.21 0.01 . 1 . . . . 27 TRP HH2 . 6915 1 208 . 1 1 35 35 TRP N N 15 125.94 0.1 . 1 . . . . 27 TRP N . 6915 1 209 . 1 1 36 36 THR H H 1 7.61 0.01 . 1 . . . . 28 THR H . 6915 1 210 . 1 1 36 36 THR HA H 1 4.62 0.01 . 1 . . . . 28 THR HA . 6915 1 211 . 1 1 36 36 THR HB H 1 4.36 0.01 . 1 . . . . 28 THR HB . 6915 1 212 . 1 1 36 36 THR HG21 H 1 1.22 0.01 . 1 . . . . 28 THR HG1 . 6915 1 213 . 1 1 36 36 THR HG22 H 1 1.22 0.01 . 1 . . . . 28 THR HG1 . 6915 1 214 . 1 1 36 36 THR HG23 H 1 1.22 0.01 . 1 . . . . 28 THR HG1 . 6915 1 215 . 1 1 36 36 THR N N 15 110.52 0.1 . 1 . . . . 28 THR N . 6915 1 216 . 1 1 37 37 PHE H H 1 8.64 0.01 . 1 . . . . 29 PHE H . 6915 1 217 . 1 1 37 37 PHE HA H 1 4.44 0.01 . 1 . . . . 29 PHE HA . 6915 1 218 . 1 1 37 37 PHE HB2 H 1 3.18 0.01 . 2 . . . . 29 PHE HB2 . 6915 1 219 . 1 1 37 37 PHE HB3 H 1 3.19 0.01 . 2 . . . . 29 PHE HB3 . 6915 1 220 . 1 1 37 37 PHE HD1 H 1 7.29 0.01 . 1 . . . . 29 PHE HD1 . 6915 1 221 . 1 1 37 37 PHE HD2 H 1 7.29 0.01 . 1 . . . . 29 PHE HD2 . 6915 1 222 . 1 1 37 37 PHE HE1 H 1 7.38 0.01 . 1 . . . . 29 PHE HE1 . 6915 1 223 . 1 1 37 37 PHE HE2 H 1 7.38 0.01 . 1 . . . . 29 PHE HE2 . 6915 1 224 . 1 1 37 37 PHE HZ H 1 7.34 0.01 . 1 . . . . 29 PHE HZ . 6915 1 225 . 1 1 37 37 PHE N N 15 120.47 0.1 . 1 . . . . 29 PHE N . 6915 1 226 . 1 1 38 38 ASP H H 1 7.55 0.01 . 1 . . . . 30 ASP H . 6915 1 227 . 1 1 38 38 ASP HA H 1 4.46 0.01 . 1 . . . . 30 ASP HA . 6915 1 228 . 1 1 38 38 ASP HB2 H 1 2.90 0.01 . 2 . . . . 30 ASP HB2 . 6915 1 229 . 1 1 38 38 ASP HB3 H 1 2.22 0.01 . 2 . . . . 30 ASP HB3 . 6915 1 230 . 1 1 38 38 ASP N N 15 115.99 0.1 . 1 . . . . 30 ASP N . 6915 1 231 . 1 1 39 39 ASN H H 1 7.66 0.01 . 1 . . . . 31 ASN H . 6915 1 232 . 1 1 39 39 ASN HA H 1 4.17 0.01 . 1 . . . . 31 ASN HA . 6915 1 233 . 1 1 39 39 ASN HB2 H 1 3.07 0.01 . 2 . . . . 31 ASN HB2 . 6915 1 234 . 1 1 39 39 ASN HB3 H 1 2.85 0.01 . 2 . . . . 31 ASN HB3 . 6915 1 235 . 1 1 39 39 ASN HD21 H 1 7.47 0.01 . 2 . . . . 31 ASN HD21 . 6915 1 236 . 1 1 39 39 ASN HD22 H 1 6.86 0.01 . 2 . . . . 31 ASN HD22 . 6915 1 237 . 1 1 39 39 ASN N N 15 112.76 0.1 . 1 . . . . 31 ASN N . 6915 1 238 . 1 1 39 39 ASN ND2 N 15 111.76 0.1 . 1 . . . . 31 ASN ND2 . 6915 1 239 . 1 1 40 40 ILE H H 1 7.58 0.01 . 1 . . . . 32 ILE H . 6915 1 240 . 1 1 40 40 ILE HA H 1 4.25 0.01 . 1 . . . . 32 ILE HA . 6915 1 241 . 1 1 40 40 ILE HB H 1 1.81 0.01 . 1 . . . . 32 ILE HB . 6915 1 242 . 1 1 40 40 ILE HG12 H 1 1.39 0.01 . 2 . . . . 32 ILE HG12 . 6915 1 243 . 1 1 40 40 ILE HG13 H 1 0.98 0.01 . 2 . . . . 32 ILE HG13 . 6915 1 244 . 1 1 40 40 ILE HG21 H 1 0.88 0.01 . 1 . . . . 32 ILE HG2 . 6915 1 245 . 1 1 40 40 ILE HG22 H 1 0.88 0.01 . 1 . . . . 32 ILE HG2 . 6915 1 246 . 1 1 40 40 ILE HG23 H 1 0.88 0.01 . 1 . . . . 32 ILE HG2 . 6915 1 247 . 1 1 40 40 ILE HD11 H 1 0.79 0.01 . 1 . . . . 32 ILE HD1 . 6915 1 248 . 1 1 40 40 ILE HD12 H 1 0.79 0.01 . 1 . . . . 32 ILE HD1 . 6915 1 249 . 1 1 40 40 ILE HD13 H 1 0.79 0.01 . 1 . . . . 32 ILE HD1 . 6915 1 250 . 1 1 40 40 ILE N N 15 119.72 0.1 . 1 . . . . 32 ILE N . 6915 1 251 . 1 1 41 41 ILE H H 1 8.29 0.01 . 1 . . . . 33 ILE H . 6915 1 252 . 1 1 41 41 ILE HA H 1 4.01 0.01 . 1 . . . . 33 ILE HA . 6915 1 253 . 1 1 41 41 ILE HB H 1 1.41 0.01 . 1 . . . . 33 ILE HB . 6915 1 254 . 1 1 41 41 ILE HG12 H 1 1.41 0.01 . 2 . . . . 33 ILE HG12 . 6915 1 255 . 1 1 41 41 ILE HG13 H 1 1.83 0.01 . 2 . . . . 33 ILE HG13 . 6915 1 256 . 1 1 41 41 ILE HG21 H 1 0.67 0.01 . 1 . . . . 33 ILE HG2 . 6915 1 257 . 1 1 41 41 ILE HG22 H 1 0.67 0.01 . 1 . . . . 33 ILE HG2 . 6915 1 258 . 1 1 41 41 ILE HG23 H 1 0.67 0.01 . 1 . . . . 33 ILE HG2 . 6915 1 259 . 1 1 41 41 ILE HD11 H 1 0.89 0.01 . 1 . . . . 33 ILE HD1 . 6915 1 260 . 1 1 41 41 ILE HD12 H 1 0.89 0.01 . 1 . . . . 33 ILE HD1 . 6915 1 261 . 1 1 41 41 ILE HD13 H 1 0.89 0.01 . 1 . . . . 33 ILE HD1 . 6915 1 262 . 1 1 41 41 ILE N N 15 129.17 0.1 . 1 . . . . 33 ILE N . 6915 1 263 . 1 1 42 42 ARG H H 1 8.17 0.01 . 1 . . . . 34 ARG H . 6915 1 264 . 1 1 42 42 ARG HA H 1 4.90 0.01 . 1 . . . . 34 ARG HA . 6915 1 265 . 1 1 42 42 ARG HB2 H 1 1.87 0.01 . 1 . . . . 34 ARG HB2 . 6915 1 266 . 1 1 42 42 ARG HG2 H 1 1.88 0.01 . 2 . . . . 34 ARG HG2 . 6915 1 267 . 1 1 42 42 ARG HG3 H 1 2.22 0.01 . 2 . . . . 34 ARG HG3 . 6915 1 268 . 1 1 42 42 ARG HD2 H 1 3.25 0.01 . 1 . . . . 34 ARG HD2 . 6915 1 269 . 1 1 42 42 ARG HD3 H 1 3.25 0.01 . 1 . . . . 34 ARG HD3 . 6915 1 270 . 1 1 42 42 ARG HH11 H 1 7.41 0.01 . 1 . . . . 34 ARG HH11 . 6915 1 271 . 1 1 42 42 ARG N N 15 123.70 0.1 . 1 . . . . 34 ARG N . 6915 1 272 . 1 1 43 43 ARG H H 1 8.00 0.01 . 1 . . . . 35 ARG H . 6915 1 273 . 1 1 43 43 ARG HA H 1 4.78 0.01 . 1 . . . . 35 ARG HA . 6915 1 274 . 1 1 43 43 ARG HB2 H 1 1.15 0.01 . 2 . . . . 35 ARG HB2 . 6915 1 275 . 1 1 43 43 ARG HB3 H 1 1.36 0.01 . 2 . . . . 35 ARG HB3 . 6915 1 276 . 1 1 43 43 ARG HG2 H 1 1.46 0.01 . 2 . . . . 35 ARG HG2 . 6915 1 277 . 1 1 43 43 ARG HG3 H 1 1.51 0.01 . 2 . . . . 35 ARG HG3 . 6915 1 278 . 1 1 43 43 ARG HD2 H 1 2.67 0.01 . 1 . . . . 35 ARG HD2 . 6915 1 279 . 1 1 43 43 ARG HD3 H 1 2.67 0.01 . 1 . . . . 35 ARG HD3 . 6915 1 280 . 1 1 43 43 ARG HH11 H 1 7.40 0.01 . 1 . . . . 35 ARG HH11 . 6915 1 281 . 1 1 43 43 ARG N N 15 120.72 0.1 . 1 . . . . 35 ARG N . 6915 1 282 . 1 1 44 44 GLY H H 1 6.40 0.01 . 1 . . . . 36 GLY H . 6915 1 283 . 1 1 44 44 GLY HA2 H 1 3.88 0.01 . 2 . . . . 36 GLY HA2 . 6915 1 284 . 1 1 44 44 GLY HA3 H 1 3.89 0.01 . 2 . . . . 36 GLY HA3 . 6915 1 285 . 1 1 44 44 GLY N N 15 104.06 0.1 . 1 . . . . 36 GLY N . 6915 1 286 . 1 1 45 45 CYS H H 1 8.41 0.01 . 1 . . . . 37 CYS H . 6915 1 287 . 1 1 45 45 CYS HA H 1 5.09 0.01 . 1 . . . . 37 CYS HA . 6915 1 288 . 1 1 45 45 CYS HB2 H 1 3.51 0.01 . 2 . . . . 37 CYS HB2 . 6915 1 289 . 1 1 45 45 CYS HB3 H 1 2.88 0.01 . 2 . . . . 37 CYS HB3 . 6915 1 290 . 1 1 45 45 CYS N N 15 117.73 0.1 . 1 . . . . 37 CYS N . 6915 1 291 . 1 1 46 46 GLY H H 1 9.09 0.01 . 1 . . . . 38 GLY H . 6915 1 292 . 1 1 46 46 GLY HA2 H 1 3.58 0.01 . 2 . . . . 38 GLY HA2 . 6915 1 293 . 1 1 46 46 GLY HA3 H 1 4.14 0.01 . 2 . . . . 38 GLY HA3 . 6915 1 294 . 1 1 46 46 GLY N N 15 110.77 0.1 . 1 . . . . 38 GLY N . 6915 1 295 . 1 1 47 47 CYS H H 1 7.81 0.01 . 1 . . . . 39 CYS H . 6915 1 296 . 1 1 47 47 CYS HA H 1 4.44 0.01 . 1 . . . . 39 CYS HA . 6915 1 297 . 1 1 47 47 CYS HB2 H 1 2.93 0.01 . 2 . . . . 39 CYS HB2 . 6915 1 298 . 1 1 47 47 CYS HB3 H 1 2.76 0.01 . 2 . . . . 39 CYS HB3 . 6915 1 299 . 1 1 47 47 CYS N N 15 112.76 0.1 . 1 . . . . 39 CYS N . 6915 1 300 . 1 1 48 48 PHE H H 1 6.85 0.01 . 1 . . . . 40 PHE H . 6915 1 301 . 1 1 48 48 PHE HA H 1 4.84 0.01 . 1 . . . . 40 PHE HA . 6915 1 302 . 1 1 48 48 PHE HB2 H 1 3.00 0.01 . 2 . . . . 40 PHE HB2 . 6915 1 303 . 1 1 48 48 PHE HB3 H 1 2.95 0.01 . 2 . . . . 40 PHE HB3 . 6915 1 304 . 1 1 48 48 PHE HD1 H 1 7.08 0.01 . 1 . . . . 40 PHE HD1 . 6915 1 305 . 1 1 48 48 PHE HD2 H 1 7.08 0.01 . 1 . . . . 40 PHE HD2 . 6915 1 306 . 1 1 48 48 PHE HE1 H 1 6.65 0.01 . 1 . . . . 40 PHE HE1 . 6915 1 307 . 1 1 48 48 PHE HE2 H 1 6.65 0.01 . 1 . . . . 40 PHE HE2 . 6915 1 308 . 1 1 48 48 PHE HZ H 1 6.44 0.01 . 1 . . . . 40 PHE HZ . 6915 1 309 . 1 1 48 48 PHE N N 15 119.72 0.1 . 1 . . . . 40 PHE N . 6915 1 310 . 1 1 49 49 THR H H 1 8.47 0.01 . 1 . . . . 41 THR H . 6915 1 311 . 1 1 49 49 THR HA H 1 4.65 0.01 . 1 . . . . 41 THR HA . 6915 1 312 . 1 1 49 49 THR HB H 1 4.15 0.01 . 1 . . . . 41 THR HB . 6915 1 313 . 1 1 49 49 THR HG21 H 1 1.31 0.01 . 1 . . . . 41 THR HG1 . 6915 1 314 . 1 1 49 49 THR HG22 H 1 1.31 0.01 . 1 . . . . 41 THR HG1 . 6915 1 315 . 1 1 49 49 THR HG23 H 1 1.31 0.01 . 1 . . . . 41 THR HG1 . 6915 1 316 . 1 1 49 49 THR N N 15 115.24 0.1 . 1 . . . . 41 THR N . 6915 1 317 . 1 1 50 50 PRO HA H 1 4.59 0.01 . 1 . . . . 42 PRO HA . 6915 1 318 . 1 1 50 50 PRO HB2 H 1 2.10 0.01 . 2 . . . . 42 PRO HB2 . 6915 1 319 . 1 1 50 50 PRO HB3 H 1 2.28 0.01 . 2 . . . . 42 PRO HB3 . 6915 1 320 . 1 1 50 50 PRO HG2 H 1 1.98 0.01 . 2 . . . . 42 PRO HG2 . 6915 1 321 . 1 1 50 50 PRO HG3 H 1 1.32 0.01 . 2 . . . . 42 PRO HG3 . 6915 1 322 . 1 1 50 50 PRO HD2 H 1 3.67 0.01 . 2 . . . . 42 PRO HD2 . 6915 1 323 . 1 1 50 50 PRO HD3 H 1 3.90 0.01 . 2 . . . . 42 PRO HD3 . 6915 1 324 . 1 1 51 51 ARG H H 1 8.48 0.01 . 1 . . . . 43 ARG H . 6915 1 325 . 1 1 51 51 ARG HA H 1 4.45 0.01 . 1 . . . . 43 ARG HA . 6915 1 326 . 1 1 51 51 ARG HB2 H 1 1.71 0.01 . 2 . . . . 43 ARG HB2 . 6915 1 327 . 1 1 51 51 ARG HB3 H 1 1.78 0.01 . 2 . . . . 43 ARG HB3 . 6915 1 328 . 1 1 51 51 ARG HG2 H 1 1.76 0.01 . 2 . . . . 43 ARG HG2 . 6915 1 329 . 1 1 51 51 ARG HG3 H 1 1.90 0.01 . 2 . . . . 43 ARG HG3 . 6915 1 330 . 1 1 51 51 ARG HD2 H 1 3.34 0.01 . 2 . . . . 43 ARG HD2 . 6915 1 331 . 1 1 51 51 ARG HD3 H 1 3.21 0.01 . 2 . . . . 43 ARG HD3 . 6915 1 332 . 1 1 51 51 ARG HH11 H 1 7.26 0.01 . 1 . . . . 43 ARG HH11 . 6915 1 333 . 1 1 51 51 ARG N N 15 124.20 0.1 . 1 . . . . 43 ARG N . 6915 1 334 . 1 1 52 52 GLY H H 1 8.40 0.01 . 1 . . . . 44 GLY H . 6915 1 335 . 1 1 52 52 GLY HA2 H 1 3.89 0.01 . 2 . . . . 44 GLY HA2 . 6915 1 336 . 1 1 52 52 GLY HA3 H 1 3.91 0.01 . 2 . . . . 44 GLY HA3 . 6915 1 337 . 1 1 52 52 GLY N N 15 109.28 0.1 . 1 . . . . 44 GLY N . 6915 1 338 . 1 1 53 53 ASP H H 1 8.59 0.01 . 1 . . . . 45 ASP H . 6915 1 339 . 1 1 53 53 ASP HA H 1 4.67 0.01 . 1 . . . . 45 ASP HA . 6915 1 340 . 1 1 53 53 ASP HB2 H 1 2.84 0.01 . 2 . . . . 45 ASP HB2 . 6915 1 341 . 1 1 53 53 ASP HB3 H 1 2.81 0.01 . 2 . . . . 45 ASP HB3 . 6915 1 342 . 1 1 53 53 ASP N N 15 119.47 0.1 . 1 . . . . 45 ASP N . 6915 1 343 . 1 1 54 54 MET H H 1 7.69 0.01 . 1 . . . . 46 MET H . 6915 1 344 . 1 1 54 54 MET HA H 1 4.68 0.01 . 1 . . . . 46 MET HA . 6915 1 345 . 1 1 54 54 MET HB2 H 1 2.02 0.01 . 2 . . . . 46 MET HB2 . 6915 1 346 . 1 1 54 54 MET HB3 H 1 2.06 0.01 . 2 . . . . 46 MET HB3 . 6915 1 347 . 1 1 54 54 MET HG2 H 1 2.69 0.01 . 2 . . . . 46 MET HG2 . 6915 1 348 . 1 1 54 54 MET HG3 H 1 2.59 0.01 . 2 . . . . 46 MET HG3 . 6915 1 349 . 1 1 54 54 MET HE1 H 1 2.72 0.01 . 1 . . . . 46 MET HE . 6915 1 350 . 1 1 54 54 MET HE2 H 1 2.72 0.01 . 1 . . . . 46 MET HE . 6915 1 351 . 1 1 54 54 MET HE3 H 1 2.72 0.01 . 1 . . . . 46 MET HE . 6915 1 352 . 1 1 54 54 MET N N 15 119.72 0.1 . 1 . . . . 46 MET N . 6915 1 353 . 1 1 55 55 PRO HA H 1 4.25 0.01 . 1 . . . . 47 PRO HA . 6915 1 354 . 1 1 55 55 PRO HB2 H 1 1.93 0.01 . 2 . . . . 47 PRO HB2 . 6915 1 355 . 1 1 55 55 PRO HB3 H 1 1.07 0.01 . 2 . . . . 47 PRO HB3 . 6915 1 356 . 1 1 55 55 PRO HG2 H 1 1.35 0.01 . 2 . . . . 47 PRO HG2 . 6915 1 357 . 1 1 55 55 PRO HG3 H 1 0.90 0.01 . 2 . . . . 47 PRO HG3 . 6915 1 358 . 1 1 55 55 PRO HD2 H 1 2.90 0.01 . 2 . . . . 47 PRO HD2 . 6915 1 359 . 1 1 55 55 PRO HD3 H 1 3.50 0.01 . 2 . . . . 47 PRO HD3 . 6915 1 360 . 1 1 56 56 GLY H H 1 8.27 0.01 . 1 . . . . 48 GLY H . 6915 1 361 . 1 1 56 56 GLY HA2 H 1 4.12 0.01 . 2 . . . . 48 GLY HA2 . 6915 1 362 . 1 1 56 56 GLY HA3 H 1 3.87 0.01 . 2 . . . . 48 GLY HA3 . 6915 1 363 . 1 1 56 56 GLY N N 15 106.04 0.1 . 1 . . . . 48 GLY N . 6915 1 364 . 1 1 57 57 PRO HA H 1 4.93 0.01 . 1 . . . . 49 PRO HA . 6915 1 365 . 1 1 57 57 PRO HB2 H 1 1.64 0.01 . 2 . . . . 49 PRO HB2 . 6915 1 366 . 1 1 57 57 PRO HB3 H 1 2.23 0.01 . 2 . . . . 49 PRO HB3 . 6915 1 367 . 1 1 57 57 PRO HG2 H 1 1.87 0.01 . 2 . . . . 49 PRO HG2 . 6915 1 368 . 1 1 57 57 PRO HG3 H 1 0.41 0.01 . 2 . . . . 49 PRO HG3 . 6915 1 369 . 1 1 57 57 PRO HD2 H 1 3.04 0.01 . 2 . . . . 49 PRO HD2 . 6915 1 370 . 1 1 57 57 PRO HD3 H 1 3.26 0.01 . 2 . . . . 49 PRO HD3 . 6915 1 371 . 1 1 58 58 TYR H H 1 8.36 0.01 . 1 . . . . 50 TYR H . 6915 1 372 . 1 1 58 58 TYR HA H 1 4.85 0.01 . 1 . . . . 50 TYR HA . 6915 1 373 . 1 1 58 58 TYR HB2 H 1 3.21 0.01 . 2 . . . . 50 TYR HB2 . 6915 1 374 . 1 1 58 58 TYR HB3 H 1 3.26 0.01 . 2 . . . . 50 TYR HB3 . 6915 1 375 . 1 1 58 58 TYR HD1 H 1 7.08 0.01 . 1 . . . . 50 TYR HD1 . 6915 1 376 . 1 1 58 58 TYR HD2 H 1 7.08 0.01 . 1 . . . . 50 TYR HD2 . 6915 1 377 . 1 1 58 58 TYR HE1 H 1 6.86 0.01 . 1 . . . . 50 TYR HE1 . 6915 1 378 . 1 1 58 58 TYR HE2 H 1 6.86 0.01 . 1 . . . . 50 TYR HE2 . 6915 1 379 . 1 1 58 58 TYR N N 15 119.47 0.1 . 1 . . . . 50 TYR N . 6915 1 380 . 1 1 59 59 CYS H H 1 8.30 0.01 . 1 . . . . 51 CYS H . 6915 1 381 . 1 1 59 59 CYS HA H 1 5.76 0.01 . 1 . . . . 51 CYS HA . 6915 1 382 . 1 1 59 59 CYS HB2 H 1 3.22 0.01 . 2 . . . . 51 CYS HB2 . 6915 1 383 . 1 1 59 59 CYS HB3 H 1 3.08 0.01 . 2 . . . . 51 CYS HB3 . 6915 1 384 . 1 1 59 59 CYS N N 15 124.45 0.1 . 1 . . . . 51 CYS N . 6915 1 385 . 1 1 60 60 CYS H H 1 9.02 0.01 . 1 . . . . 52 CYS H . 6915 1 386 . 1 1 60 60 CYS HA H 1 4.87 0.01 . 1 . . . . 52 CYS HA . 6915 1 387 . 1 1 60 60 CYS HB2 H 1 3.44 0.01 . 2 . . . . 52 CYS HB2 . 6915 1 388 . 1 1 60 60 CYS HB3 H 1 2.96 0.01 . 2 . . . . 52 CYS HB3 . 6915 1 389 . 1 1 60 60 CYS N N 15 117.73 0.1 . 1 . . . . 52 CYS N . 6915 1 390 . 1 1 61 61 GLU H H 1 8.72 0.01 . 1 . . . . 53 GLU H . 6915 1 391 . 1 1 61 61 GLU HA H 1 5.11 0.01 . 1 . . . . 53 GLU HA . 6915 1 392 . 1 1 61 61 GLU HB2 H 1 1.94 0.01 . 2 . . . . 53 GLU HB2 . 6915 1 393 . 1 1 61 61 GLU HB3 H 1 2.24 0.01 . 2 . . . . 53 GLU HB3 . 6915 1 394 . 1 1 61 61 GLU HG2 H 1 2.38 0.01 . 1 . . . . 53 GLU HG2 . 6915 1 395 . 1 1 61 61 GLU N N 15 119.72 0.1 . 1 . . . . 53 GLU N . 6915 1 396 . 1 1 62 62 SER H H 1 7.41 0.01 . 1 . . . . 54 SER H . 6915 1 397 . 1 1 62 62 SER HA H 1 4.56 0.01 . 1 . . . . 54 SER HA . 6915 1 398 . 1 1 62 62 SER HB2 H 1 3.89 0.01 . 2 . . . . 54 SER HB2 . 6915 1 399 . 1 1 62 62 SER HB3 H 1 3.88 0.01 . 2 . . . . 54 SER HB3 . 6915 1 400 . 1 1 62 62 SER N N 15 111.76 0.1 . 1 . . . . 54 SER N . 6915 1 401 . 1 1 63 63 ASP H H 1 8.92 0.01 . 1 . . . . 55 ASP H . 6915 1 402 . 1 1 63 63 ASP HA H 1 4.93 0.01 . 1 . . . . 55 ASP HA . 6915 1 403 . 1 1 63 63 ASP HB2 H 1 2.67 0.01 . 2 . . . . 55 ASP HB2 . 6915 1 404 . 1 1 63 63 ASP HB3 H 1 2.40 0.01 . 2 . . . . 55 ASP HB3 . 6915 1 405 . 1 1 63 63 ASP N N 15 120.47 0.1 . 1 . . . . 55 ASP N . 6915 1 406 . 1 1 64 64 LYS H H 1 9.64 0.01 . 1 . . . . 56 LYS H . 6915 1 407 . 1 1 64 64 LYS HA H 1 3.15 0.01 . 1 . . . . 56 LYS HA . 6915 1 408 . 1 1 64 64 LYS HB2 H 1 1.86 0.01 . 2 . . . . 56 LYS HB2 . 6915 1 409 . 1 1 64 64 LYS HB3 H 1 2.15 0.01 . 2 . . . . 56 LYS HB3 . 6915 1 410 . 1 1 64 64 LYS HG2 H 1 0.95 0.01 . 2 . . . . 56 LYS HG2 . 6915 1 411 . 1 1 64 64 LYS HG3 H 1 0.36 0.01 . 2 . . . . 56 LYS HG3 . 6915 1 412 . 1 1 64 64 LYS HD2 H 1 1.59 0.01 . 1 . . . . 56 LYS HD2 . 6915 1 413 . 1 1 64 64 LYS HD3 H 1 1.59 0.01 . 1 . . . . 56 LYS HD3 . 6915 1 414 . 1 1 64 64 LYS HE2 H 1 2.78 0.01 . 1 . . . . 56 LYS HE2 . 6915 1 415 . 1 1 64 64 LYS HE3 H 1 2.78 0.01 . 1 . . . . 56 LYS HE3 . 6915 1 416 . 1 1 64 64 LYS HZ1 H 1 8.01 0.01 . 1 . . . . 56 LYS HZ . 6915 1 417 . 1 1 64 64 LYS HZ2 H 1 8.01 0.01 . 1 . . . . 56 LYS HZ . 6915 1 418 . 1 1 64 64 LYS HZ3 H 1 8.01 0.01 . 1 . . . . 56 LYS HZ . 6915 1 419 . 1 1 64 64 LYS N N 15 113.01 0.1 . 1 . . . . 56 LYS N . 6915 1 420 . 1 1 65 65 CYS H H 1 7.52 0.01 . 1 . . . . 57 CYS H . 6915 1 421 . 1 1 65 65 CYS HA H 1 4.77 0.01 . 1 . . . . 57 CYS HA . 6915 1 422 . 1 1 65 65 CYS HB2 H 1 3.67 0.01 . 2 . . . . 57 CYS HB2 . 6915 1 423 . 1 1 65 65 CYS HB3 H 1 3.59 0.01 . 2 . . . . 57 CYS HB3 . 6915 1 424 . 1 1 65 65 CYS N N 15 111.02 0.1 . 1 . . . . 57 CYS N . 6915 1 425 . 1 1 66 66 ASN H H 1 9.31 0.01 . 1 . . . . 58 ASN H . 6915 1 426 . 1 1 66 66 ASN HA H 1 4.79 0.01 . 1 . . . . 58 ASN HA . 6915 1 427 . 1 1 66 66 ASN HB2 H 1 3.02 0.01 . 2 . . . . 58 ASN HB2 . 6915 1 428 . 1 1 66 66 ASN HB3 H 1 2.24 0.01 . 2 . . . . 58 ASN HB3 . 6915 1 429 . 1 1 66 66 ASN HD21 H 1 8.15 0.01 . 2 . . . . 58 ASN HD21 . 6915 1 430 . 1 1 66 66 ASN HD22 H 1 8.35 0.01 . 2 . . . . 58 ASN HD22 . 6915 1 431 . 1 1 66 66 ASN N N 15 121.21 0.1 . 1 . . . . 58 ASN N . 6915 1 432 . 1 1 66 66 ASN ND2 N 15 116.74 0.1 . 1 . . . . 58 ASN ND2 . 6915 1 433 . 1 1 67 67 LEU H H 1 7.12 0.01 . 1 . . . . 59 LEU H . 6915 1 434 . 1 1 67 67 LEU HA H 1 3.43 0.01 . 1 . . . . 59 LEU HA . 6915 1 435 . 1 1 67 67 LEU HB2 H 1 1.71 0.01 . 2 . . . . 59 LEU HB2 . 6915 1 436 . 1 1 67 67 LEU HB3 H 1 1.34 0.01 . 2 . . . . 59 LEU HB3 . 6915 1 437 . 1 1 67 67 LEU HG H 1 1.38 0.01 . 1 . . . . 59 LEU HG . 6915 1 438 . 1 1 67 67 LEU HD11 H 1 0.80 0.01 . 2 . . . . 59 LEU HD1 . 6915 1 439 . 1 1 67 67 LEU HD12 H 1 0.80 0.01 . 2 . . . . 59 LEU HD1 . 6915 1 440 . 1 1 67 67 LEU HD13 H 1 0.80 0.01 . 2 . . . . 59 LEU HD1 . 6915 1 441 . 1 1 67 67 LEU HD21 H 1 0.35 0.01 . 2 . . . . 59 LEU HD2 . 6915 1 442 . 1 1 67 67 LEU HD22 H 1 0.35 0.01 . 2 . . . . 59 LEU HD2 . 6915 1 443 . 1 1 67 67 LEU HD23 H 1 0.35 0.01 . 2 . . . . 59 LEU HD2 . 6915 1 444 . 1 1 67 67 LEU N N 15 123.70 0.1 . 1 . . . . 59 LEU N . 6915 1 stop_ save_