data_18945 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18945 _Entry.Title ; k-Ssm1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-09 _Entry.Accession_date 2013-01-09 _Entry.Last_release_date 2014-01-13 _Entry.Original_release_date 2014-01-13 _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 'NMR, 1 STRUCTURE' _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 Glenn King . F. . 18945 2 Eivind Undheim . 'A B' . 18945 3 Mehdi Mobli . . . 18945 4 Shilong Yang . . . 18945 5 Mingqiang Rong . . . 18945 6 Ren Lai . . . 18945 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' . 18945 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Blocker . 18945 Centipede . 18945 Kv1.3 . 18945 'Potassium channel' . 18945 Toxin . 18945 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18945 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 209 18945 '15N chemical shifts' 63 18945 '1H chemical shifts' 337 18945 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 . . 2014-01-13 2013-01-09 original author . 18945 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18945 _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 'NMR study of k-Ssm1a' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 Eivind Undheim . A. . 18945 1 2 Shilong Yang . . . 18945 1 3 Mehdi Mobli . . . 18945 1 4 Mingqiang Rong . . . 18945 1 5 Ren Lai . . . 18945 1 6 Glenn King . F. . 18945 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18945 _Assembly.ID 1 _Assembly.Name k-Ssm1a _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 k-Ssm1a 1 $k-Ssm1a A . yes native no no . . . 18945 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 k-Ssm1a 1 CYS 9 9 SG . 1 k-Ssm1a 1 CYS 36 36 SG . k-Ssm1a 9 CYS SG . k-Ssm1a 36 CYS SG 18945 1 2 disulfide single . 1 k-Ssm1a 1 CYS 19 19 SG . 1 k-Ssm1a 1 CYS 35 35 SG . k-Ssm1a 19 CYS SG . k-Ssm1a 35 CYS SG 18945 1 3 disulfide single . 1 k-Ssm1a 1 CYS 22 22 SG . 1 k-Ssm1a 1 CYS 45 45 SG . k-Ssm1a 22 CYS SG . k-Ssm1a 45 CYS SG 18945 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_k-Ssm1a _Entity.Sf_category entity _Entity.Sf_framecode k-Ssm1a _Entity.Entry_ID 18945 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name k-Ssm1a _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 ; TDDESSNKCAKTKRRENVCR VCGNRSGNDEYYSECCESDY RYHRCLDLLRNF ; _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 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6214.842 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2M35 . "Nmr Study Of K-ssm1a" . . . . . 100.00 52 100.00 100.00 1.88e-27 . . . . 18945 1 2 no GB AFM55003 . "kappa-SLPTX-Ssm1a neurotoxin precursor [Scolopendra mutilans]" . . . . . 98.08 74 98.04 98.04 9.67e-27 . . . . 18945 1 3 no SP I6RU32 . "RecName: Full=Kappa-scoloptoxin-Ssm1a; Short=Kappa-SLPTX-Ssm1a; Flags: Precursor [Scolopendra mutilans]" . . . . . 98.08 74 98.04 98.04 9.67e-27 . . . . 18945 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 THR . 18945 1 2 2 ASP . 18945 1 3 3 ASP . 18945 1 4 4 GLU . 18945 1 5 5 SER . 18945 1 6 6 SER . 18945 1 7 7 ASN . 18945 1 8 8 LYS . 18945 1 9 9 CYS . 18945 1 10 10 ALA . 18945 1 11 11 LYS . 18945 1 12 12 THR . 18945 1 13 13 LYS . 18945 1 14 14 ARG . 18945 1 15 15 ARG . 18945 1 16 16 GLU . 18945 1 17 17 ASN . 18945 1 18 18 VAL . 18945 1 19 19 CYS . 18945 1 20 20 ARG . 18945 1 21 21 VAL . 18945 1 22 22 CYS . 18945 1 23 23 GLY . 18945 1 24 24 ASN . 18945 1 25 25 ARG . 18945 1 26 26 SER . 18945 1 27 27 GLY . 18945 1 28 28 ASN . 18945 1 29 29 ASP . 18945 1 30 30 GLU . 18945 1 31 31 TYR . 18945 1 32 32 TYR . 18945 1 33 33 SER . 18945 1 34 34 GLU . 18945 1 35 35 CYS . 18945 1 36 36 CYS . 18945 1 37 37 GLU . 18945 1 38 38 SER . 18945 1 39 39 ASP . 18945 1 40 40 TYR . 18945 1 41 41 ARG . 18945 1 42 42 TYR . 18945 1 43 43 HIS . 18945 1 44 44 ARG . 18945 1 45 45 CYS . 18945 1 46 46 LEU . 18945 1 47 47 ASP . 18945 1 48 48 LEU . 18945 1 49 49 LEU . 18945 1 50 50 ARG . 18945 1 51 51 ASN . 18945 1 52 52 PHE . 18945 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 . THR 1 1 18945 1 . ASP 2 2 18945 1 . ASP 3 3 18945 1 . GLU 4 4 18945 1 . SER 5 5 18945 1 . SER 6 6 18945 1 . ASN 7 7 18945 1 . LYS 8 8 18945 1 . CYS 9 9 18945 1 . ALA 10 10 18945 1 . LYS 11 11 18945 1 . THR 12 12 18945 1 . LYS 13 13 18945 1 . ARG 14 14 18945 1 . ARG 15 15 18945 1 . GLU 16 16 18945 1 . ASN 17 17 18945 1 . VAL 18 18 18945 1 . CYS 19 19 18945 1 . ARG 20 20 18945 1 . VAL 21 21 18945 1 . CYS 22 22 18945 1 . GLY 23 23 18945 1 . ASN 24 24 18945 1 . ARG 25 25 18945 1 . SER 26 26 18945 1 . GLY 27 27 18945 1 . ASN 28 28 18945 1 . ASP 29 29 18945 1 . GLU 30 30 18945 1 . TYR 31 31 18945 1 . TYR 32 32 18945 1 . SER 33 33 18945 1 . GLU 34 34 18945 1 . CYS 35 35 18945 1 . CYS 36 36 18945 1 . GLU 37 37 18945 1 . SER 38 38 18945 1 . ASP 39 39 18945 1 . TYR 40 40 18945 1 . ARG 41 41 18945 1 . TYR 42 42 18945 1 . HIS 43 43 18945 1 . ARG 44 44 18945 1 . CYS 45 45 18945 1 . LEU 46 46 18945 1 . ASP 47 47 18945 1 . LEU 48 48 18945 1 . LEU 49 49 18945 1 . ARG 50 50 18945 1 . ASN 51 51 18945 1 . PHE 52 52 18945 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 18945 _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 $k-Ssm1a . 55038 organism . 'Scolopendra subspinipes' Centipedes . . Eukaryota Metazoa Scolopendra subspinipes . . . . . . . . . . . . . . . . . . . . . 18945 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 18945 _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 $k-Ssm1a . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pLIC . . . . . . 18945 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18945 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'ammonium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 18945 1 2 k-Ss1a '[U-13C; U-15N]' . . 1 $k-Ssm1a . . 400 . . uM . . . . 18945 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18945 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18945 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18945 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5 . pH 18945 1 pressure 1 . atm 18945 1 temperature 298 . K 18945 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 18945 _Software.ID 1 _Software.Name XEASY _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 18945 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18945 1 'peak picking' 18945 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18945 _Software.ID 2 _Software.Name TALOS _Software.Version TALOS+ _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18945 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 18945 2 'geometry optimization' 18945 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18945 _Software.ID 3 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18945 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18945 3 'geometry optimization' 18945 3 'structure solution' 18945 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18945 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18945 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18945 4 processing 18945 4 stop_ save_ save_Rowland_NMR_Toolkit _Software.Sf_category software _Software.Sf_framecode Rowland_NMR_Toolkit _Software.Entry_ID 18945 _Software.ID 5 _Software.Name 'Rowland NMR Toolkit' _Software.Version 3.0 _Software.Details 'J. C. Hoch, A. S. Stern' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'University of Connecticut' . . 18945 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18945 5 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 18945 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 18945 _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 Bruker Avance . 900 . . . 18945 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 18945 _Experiment_list.ID 1 _Experiment_list.Details 'All 3D data except for NOESY data were acquired using non-uniform sampling and processed using maximum entropy reconstruction method.' 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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18945 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18945 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18945 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18945 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18945 1 6 '4D HCC(CO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18945 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18945 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18945 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18945 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 18945 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Chemical shift reference to water and then indirectly to heteronuclei' 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 C 13 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . . . . . 18945 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . . . . . 18945 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 18945 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 18945 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '3D HNCO' . . . 18945 1 7 '3D 1H-15N NOESY' . . . 18945 1 8 '3D 1H-13C NOESY aliphatic' . . . 18945 1 9 '3D 1H-13C NOESY aromatic' . . . 18945 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 THR HA H 1 3.901 0.01 . 1 . . . A 1 THR HA . 18945 1 2 . 1 1 1 1 THR HB H 1 4.193 0.01 . 1 . . . A 1 THR HB . 18945 1 3 . 1 1 1 1 THR HG21 H 1 1.306 0.01 . 1 . . . A 1 THR HG21 . 18945 1 4 . 1 1 1 1 THR HG22 H 1 1.306 0.01 . 1 . . . A 1 THR HG22 . 18945 1 5 . 1 1 1 1 THR HG23 H 1 1.306 0.01 . 1 . . . A 1 THR HG23 . 18945 1 6 . 1 1 1 1 THR C C 13 170.872 0.2 . 1 . . . A 1 THR C . 18945 1 7 . 1 1 1 1 THR CA C 13 61.406 0.2 . 1 . . . A 1 THR CA . 18945 1 8 . 1 1 1 1 THR CB C 13 68.906 0.2 . 1 . . . A 1 THR CB . 18945 1 9 . 1 1 1 1 THR CG2 C 13 21.610 0.2 . 1 . . . A 1 THR CG2 . 18945 1 10 . 1 1 2 2 ASP H H 1 8.903 0.01 . 1 . . . A 2 ASP H . 18945 1 11 . 1 1 2 2 ASP HA H 1 4.688 0.01 . 1 . . . A 2 ASP HA . 18945 1 12 . 1 1 2 2 ASP HB2 H 1 2.771 0.01 . 1 . . . A 2 ASP HB2 . 18945 1 13 . 1 1 2 2 ASP HB3 H 1 2.645 0.01 . 1 . . . A 2 ASP HB3 . 18945 1 14 . 1 1 2 2 ASP C C 13 175.488 0.2 . 1 . . . A 2 ASP C . 18945 1 15 . 1 1 2 2 ASP CA C 13 54.444 0.2 . 1 . . . A 2 ASP CA . 18945 1 16 . 1 1 2 2 ASP CB C 13 40.903 0.2 . 1 . . . A 2 ASP CB . 18945 1 17 . 1 1 2 2 ASP N N 15 124.337 0.2 . 1 . . . A 2 ASP N . 18945 1 18 . 1 1 3 3 ASP H H 1 8.462 0.01 . 1 . . . A 3 ASP H . 18945 1 19 . 1 1 3 3 ASP HA H 1 4.596 0.01 . 1 . . . A 3 ASP HA . 18945 1 20 . 1 1 3 3 ASP HB2 H 1 2.730 0.01 . 1 . . . A 3 ASP HB2 . 18945 1 21 . 1 1 3 3 ASP HB3 H 1 2.663 0.01 . 1 . . . A 3 ASP HB3 . 18945 1 22 . 1 1 3 3 ASP C C 13 176.603 0.2 . 1 . . . A 3 ASP C . 18945 1 23 . 1 1 3 3 ASP CA C 13 54.294 0.2 . 1 . . . A 3 ASP CA . 18945 1 24 . 1 1 3 3 ASP CB C 13 40.978 0.2 . 1 . . . A 3 ASP CB . 18945 1 25 . 1 1 3 3 ASP N N 15 120.978 0.2 . 1 . . . A 3 ASP N . 18945 1 26 . 1 1 4 4 GLU H H 1 8.484 0.01 . 1 . . . A 4 GLU H . 18945 1 27 . 1 1 4 4 GLU HA H 1 4.328 0.01 . 1 . . . A 4 GLU HA . 18945 1 28 . 1 1 4 4 GLU HB2 H 1 2.154 0.01 . 1 . . . A 4 GLU HB2 . 18945 1 29 . 1 1 4 4 GLU HB3 H 1 1.998 0.01 . 1 . . . A 4 GLU HB3 . 18945 1 30 . 1 1 4 4 GLU HG2 H 1 2.365 0.01 . 1 . . . A 4 GLU HG2 . 18945 1 31 . 1 1 4 4 GLU HG3 H 1 2.312 0.01 . 1 . . . A 4 GLU HG3 . 18945 1 32 . 1 1 4 4 GLU C C 13 176.913 0.2 . 1 . . . A 4 GLU C . 18945 1 33 . 1 1 4 4 GLU CA C 13 57.077 0.2 . 1 . . . A 4 GLU CA . 18945 1 34 . 1 1 4 4 GLU CB C 13 29.544 0.2 . 1 . . . A 4 GLU CB . 18945 1 35 . 1 1 4 4 GLU CG C 13 35.222 0.2 . 1 . . . A 4 GLU CG . 18945 1 36 . 1 1 4 4 GLU N N 15 121.639 0.2 . 1 . . . A 4 GLU N . 18945 1 37 . 1 1 5 5 SER H H 1 8.319 0.01 . 1 . . . A 5 SER H . 18945 1 38 . 1 1 5 5 SER HA H 1 4.448 0.01 . 1 . . . A 5 SER HA . 18945 1 39 . 1 1 5 5 SER HB2 H 1 3.913 0.01 . 1 . . . A 5 SER HB2 . 18945 1 40 . 1 1 5 5 SER HB3 H 1 3.840 0.01 . 1 . . . A 5 SER HB3 . 18945 1 41 . 1 1 5 5 SER C C 13 174.810 0.2 . 1 . . . A 5 SER C . 18945 1 42 . 1 1 5 5 SER CA C 13 59.033 0.2 . 1 . . . A 5 SER CA . 18945 1 43 . 1 1 5 5 SER CB C 13 63.622 0.2 . 1 . . . A 5 SER CB . 18945 1 44 . 1 1 5 5 SER N N 15 115.695 0.2 . 1 . . . A 5 SER N . 18945 1 45 . 1 1 6 6 SER H H 1 8.136 0.01 . 1 . . . A 6 SER H . 18945 1 46 . 1 1 6 6 SER HA H 1 4.372 0.01 . 1 . . . A 6 SER HA . 18945 1 47 . 1 1 6 6 SER HB2 H 1 3.892 0.01 . 1 . . . A 6 SER HB2 . 18945 1 48 . 1 1 6 6 SER HB3 H 1 3.856 0.01 . 1 . . . A 6 SER HB3 . 18945 1 49 . 1 1 6 6 SER C C 13 173.992 0.2 . 1 . . . A 6 SER C . 18945 1 50 . 1 1 6 6 SER CA C 13 58.807 0.2 . 1 . . . A 6 SER CA . 18945 1 51 . 1 1 6 6 SER CB C 13 63.922 0.2 . 1 . . . A 6 SER CB . 18945 1 52 . 1 1 6 6 SER N N 15 117.032 0.2 . 1 . . . A 6 SER N . 18945 1 53 . 1 1 7 7 ASN H H 1 8.170 0.01 . 1 . . . A 7 ASN H . 18945 1 54 . 1 1 7 7 ASN HA H 1 4.467 0.01 . 1 . . . A 7 ASN HA . 18945 1 55 . 1 1 7 7 ASN HB2 H 1 3.011 0.01 . 1 . . . A 7 ASN HB2 . 18945 1 56 . 1 1 7 7 ASN HB3 H 1 2.806 0.01 . 1 . . . A 7 ASN HB3 . 18945 1 57 . 1 1 7 7 ASN HD21 H 1 7.664 0.01 . 1 . . . A 7 ASN HD21 . 18945 1 58 . 1 1 7 7 ASN HD22 H 1 7.187 0.01 . 1 . . . A 7 ASN HD22 . 18945 1 59 . 1 1 7 7 ASN C C 13 176.561 0.2 . 1 . . . A 7 ASN C . 18945 1 60 . 1 1 7 7 ASN CA C 13 52.939 0.2 . 1 . . . A 7 ASN CA . 18945 1 61 . 1 1 7 7 ASN CB C 13 37.593 0.2 . 1 . . . A 7 ASN CB . 18945 1 62 . 1 1 7 7 ASN N N 15 118.805 0.2 . 1 . . . A 7 ASN N . 18945 1 63 . 1 1 7 7 ASN ND2 N 15 111.797 0.2 . 1 . . . A 7 ASN ND2 . 18945 1 64 . 1 1 8 8 LYS H H 1 8.623 0.01 . 1 . . . A 8 LYS H . 18945 1 65 . 1 1 8 8 LYS HA H 1 4.028 0.01 . 1 . . . A 8 LYS HA . 18945 1 66 . 1 1 8 8 LYS HB2 H 1 1.813 0.01 . 1 . . . A 8 LYS HB2 . 18945 1 67 . 1 1 8 8 LYS HB3 H 1 1.736 0.01 . 1 . . . A 8 LYS HB3 . 18945 1 68 . 1 1 8 8 LYS HG2 H 1 1.548 0.01 . 1 . . . A 8 LYS HG2 . 18945 1 69 . 1 1 8 8 LYS HG3 H 1 1.514 0.01 . 1 . . . A 8 LYS HG3 . 18945 1 70 . 1 1 8 8 LYS HD2 H 1 1.675 0.01 . 1 . . . A 8 LYS HD2 . 18945 1 71 . 1 1 8 8 LYS HD3 H 1 1.572 0.01 . 1 . . . A 8 LYS HD3 . 18945 1 72 . 1 1 8 8 LYS HE2 H 1 3.051 0.01 . 1 . . . A 8 LYS HE2 . 18945 1 73 . 1 1 8 8 LYS HE3 H 1 3.009 0.01 . 1 . . . A 8 LYS HE3 . 18945 1 74 . 1 1 8 8 LYS C C 13 179.567 0.2 . 1 . . . A 8 LYS C . 18945 1 75 . 1 1 8 8 LYS CA C 13 58.732 0.2 . 1 . . . A 8 LYS CA . 18945 1 76 . 1 1 8 8 LYS CB C 13 30.973 0.2 . 1 . . . A 8 LYS CB . 18945 1 77 . 1 1 8 8 LYS CG C 13 26.139 0.2 . 1 . . . A 8 LYS CG . 18945 1 78 . 1 1 8 8 LYS CD C 13 28.594 0.2 . 1 . . . A 8 LYS CD . 18945 1 79 . 1 1 8 8 LYS CE C 13 42.248 0.2 . 1 . . . A 8 LYS CE . 18945 1 80 . 1 1 8 8 LYS N N 15 124.981 0.2 . 1 . . . A 8 LYS N . 18945 1 81 . 1 1 9 9 CYS H H 1 8.215 0.01 . 1 . . . A 9 CYS H . 18945 1 82 . 1 1 9 9 CYS HA H 1 3.778 0.01 . 1 . . . A 9 CYS HA . 18945 1 83 . 1 1 9 9 CYS HB2 H 1 4.214 0.01 . 1 . . . A 9 CYS HB2 . 18945 1 84 . 1 1 9 9 CYS HB3 H 1 3.202 0.01 . 1 . . . A 9 CYS HB3 . 18945 1 85 . 1 1 9 9 CYS C C 13 174.175 0.2 . 1 . . . A 9 CYS C . 18945 1 86 . 1 1 9 9 CYS CA C 13 58.594 0.2 . 1 . . . A 9 CYS CA . 18945 1 87 . 1 1 9 9 CYS CB C 13 43.099 0.2 . 1 . . . A 9 CYS CB . 18945 1 88 . 1 1 9 9 CYS N N 15 119.344 0.2 . 1 . . . A 9 CYS N . 18945 1 89 . 1 1 10 10 ALA H H 1 6.915 0.01 . 1 . . . A 10 ALA H . 18945 1 90 . 1 1 10 10 ALA HA H 1 4.074 0.01 . 1 . . . A 10 ALA HA . 18945 1 91 . 1 1 10 10 ALA HB1 H 1 1.374 0.01 . 1 . . . A 10 ALA HB1 . 18945 1 92 . 1 1 10 10 ALA HB2 H 1 1.374 0.01 . 1 . . . A 10 ALA HB2 . 18945 1 93 . 1 1 10 10 ALA HB3 H 1 1.374 0.01 . 1 . . . A 10 ALA HB3 . 18945 1 94 . 1 1 10 10 ALA C C 13 178.508 0.2 . 1 . . . A 10 ALA C . 18945 1 95 . 1 1 10 10 ALA CA C 13 53.616 0.2 . 1 . . . A 10 ALA CA . 18945 1 96 . 1 1 10 10 ALA CB C 13 18.561 0.2 . 1 . . . A 10 ALA CB . 18945 1 97 . 1 1 10 10 ALA N N 15 118.449 0.2 . 1 . . . A 10 ALA N . 18945 1 98 . 1 1 11 11 LYS H H 1 7.174 0.01 . 1 . . . A 11 LYS H . 18945 1 99 . 1 1 11 11 LYS HA H 1 4.300 0.01 . 1 . . . A 11 LYS HA . 18945 1 100 . 1 1 11 11 LYS HB2 H 1 1.957 0.01 . 1 . . . A 11 LYS HB2 . 18945 1 101 . 1 1 11 11 LYS HB3 H 1 1.787 0.01 . 1 . . . A 11 LYS HB3 . 18945 1 102 . 1 1 11 11 LYS HG2 H 1 1.501 0.01 . 1 . . . A 11 LYS HG2 . 18945 1 103 . 1 1 11 11 LYS HG3 H 1 1.408 0.01 . 1 . . . A 11 LYS HG3 . 18945 1 104 . 1 1 11 11 LYS HD2 H 1 1.659 0.01 . 1 . . . A 11 LYS HD2 . 18945 1 105 . 1 1 11 11 LYS HD3 H 1 1.626 0.01 . 1 . . . A 11 LYS HD3 . 18945 1 106 . 1 1 11 11 LYS HE2 H 1 2.973 0.01 . 1 . . . A 11 LYS HE2 . 18945 1 107 . 1 1 11 11 LYS HE3 H 1 2.957 0.01 . 1 . . . A 11 LYS HE3 . 18945 1 108 . 1 1 11 11 LYS C C 13 176.956 0.2 . 1 . . . A 11 LYS C . 18945 1 109 . 1 1 11 11 LYS CA C 13 56.701 0.2 . 1 . . . A 11 LYS CA . 18945 1 110 . 1 1 11 11 LYS CB C 13 33.757 0.2 . 1 . . . A 11 LYS CB . 18945 1 111 . 1 1 11 11 LYS CG C 13 24.844 0.2 . 1 . . . A 11 LYS CG . 18945 1 112 . 1 1 11 11 LYS CD C 13 28.594 0.2 . 1 . . . A 11 LYS CD . 18945 1 113 . 1 1 11 11 LYS CE C 13 42.251 0.2 . 1 . . . A 11 LYS CE . 18945 1 114 . 1 1 11 11 LYS N N 15 113.360 0.2 . 1 . . . A 11 LYS N . 18945 1 115 . 1 1 12 12 THR H H 1 6.982 0.01 . 1 . . . A 12 THR H . 18945 1 116 . 1 1 12 12 THR HA H 1 4.614 0.01 . 1 . . . A 12 THR HA . 18945 1 117 . 1 1 12 12 THR HB H 1 4.146 0.01 . 1 . . . A 12 THR HB . 18945 1 118 . 1 1 12 12 THR HG21 H 1 1.256 0.01 . 1 . . . A 12 THR HG21 . 18945 1 119 . 1 1 12 12 THR HG22 H 1 1.256 0.01 . 1 . . . A 12 THR HG22 . 18945 1 120 . 1 1 12 12 THR HG23 H 1 1.256 0.01 . 1 . . . A 12 THR HG23 . 18945 1 121 . 1 1 12 12 THR C C 13 173.639 0.2 . 1 . . . A 12 THR C . 18945 1 122 . 1 1 12 12 THR CA C 13 60.462 0.2 . 1 . . . A 12 THR CA . 18945 1 123 . 1 1 12 12 THR CB C 13 70.768 0.2 . 1 . . . A 12 THR CB . 18945 1 124 . 1 1 12 12 THR CG2 C 13 22.032 0.2 . 1 . . . A 12 THR CG2 . 18945 1 125 . 1 1 12 12 THR N N 15 111.322 0.2 . 1 . . . A 12 THR N . 18945 1 126 . 1 1 13 13 LYS H H 1 8.756 0.01 . 1 . . . A 13 LYS H . 18945 1 127 . 1 1 13 13 LYS HA H 1 4.163 0.01 . 1 . . . A 13 LYS HA . 18945 1 128 . 1 1 13 13 LYS HB2 H 1 1.844 0.01 . 1 . . . A 13 LYS HB2 . 18945 1 129 . 1 1 13 13 LYS HB3 H 1 1.813 0.01 . 1 . . . A 13 LYS HB3 . 18945 1 130 . 1 1 13 13 LYS HG2 H 1 1.553 0.01 . 1 . . . A 13 LYS HG2 . 18945 1 131 . 1 1 13 13 LYS HG3 H 1 1.484 0.01 . 1 . . . A 13 LYS HG3 . 18945 1 132 . 1 1 13 13 LYS HD2 H 1 1.714 0.01 . 1 . . . A 13 LYS HD2 . 18945 1 133 . 1 1 13 13 LYS HD3 H 1 1.714 0.01 . 1 . . . A 13 LYS HD3 . 18945 1 134 . 1 1 13 13 LYS HE2 H 1 3.008 0.01 . 1 . . . A 13 LYS HE2 . 18945 1 135 . 1 1 13 13 LYS HE3 H 1 2.985 0.01 . 1 . . . A 13 LYS HE3 . 18945 1 136 . 1 1 13 13 LYS C C 13 178.523 0.2 . 1 . . . A 13 LYS C . 18945 1 137 . 1 1 13 13 LYS CA C 13 58.882 0.2 . 1 . . . A 13 LYS CA . 18945 1 138 . 1 1 13 13 LYS CB C 13 31.951 0.2 . 1 . . . A 13 LYS CB . 18945 1 139 . 1 1 13 13 LYS CG C 13 24.906 0.2 . 1 . . . A 13 LYS CG . 18945 1 140 . 1 1 13 13 LYS CD C 13 28.594 0.2 . 1 . . . A 13 LYS CD . 18945 1 141 . 1 1 13 13 LYS CE C 13 42.253 0.2 . 1 . . . A 13 LYS CE . 18945 1 142 . 1 1 13 13 LYS N N 15 128.025 0.2 . 1 . . . A 13 LYS N . 18945 1 143 . 1 1 14 14 ARG H H 1 8.625 0.01 . 1 . . . A 14 ARG H . 18945 1 144 . 1 1 14 14 ARG HA H 1 4.132 0.01 . 1 . . . A 14 ARG HA . 18945 1 145 . 1 1 14 14 ARG HB2 H 1 1.931 0.01 . 1 . . . A 14 ARG HB2 . 18945 1 146 . 1 1 14 14 ARG HB3 H 1 1.712 0.01 . 1 . . . A 14 ARG HB3 . 18945 1 147 . 1 1 14 14 ARG HG2 H 1 1.743 0.01 . 1 . . . A 14 ARG HG2 . 18945 1 148 . 1 1 14 14 ARG HG3 H 1 1.722 0.01 . 1 . . . A 14 ARG HG3 . 18945 1 149 . 1 1 14 14 ARG HD2 H 1 3.275 0.01 . 1 . . . A 14 ARG HD2 . 18945 1 150 . 1 1 14 14 ARG HD3 H 1 3.166 0.01 . 1 . . . A 14 ARG HD3 . 18945 1 151 . 1 1 14 14 ARG HE H 1 7.211 0.01 . 1 . . . A 14 ARG HE . 18945 1 152 . 1 1 14 14 ARG C C 13 177.365 0.2 . 1 . . . A 14 ARG C . 18945 1 153 . 1 1 14 14 ARG CA C 13 59.350 0.2 . 1 . . . A 14 ARG CA . 18945 1 154 . 1 1 14 14 ARG CB C 13 30.146 0.2 . 1 . . . A 14 ARG CB . 18945 1 155 . 1 1 14 14 ARG CG C 13 27.037 0.2 . 1 . . . A 14 ARG CG . 18945 1 156 . 1 1 14 14 ARG CD C 13 43.191 0.2 . 1 . . . A 14 ARG CD . 18945 1 157 . 1 1 14 14 ARG N N 15 117.950 0.2 . 1 . . . A 14 ARG N . 18945 1 158 . 1 1 14 14 ARG NE N 15 84.609 0.2 . 1 . . . A 14 ARG NE . 18945 1 159 . 1 1 15 15 ARG H H 1 7.003 0.01 . 1 . . . A 15 ARG H . 18945 1 160 . 1 1 15 15 ARG HA H 1 3.871 0.01 . 1 . . . A 15 ARG HA . 18945 1 161 . 1 1 15 15 ARG HB2 H 1 1.937 0.01 . 1 . . . A 15 ARG HB2 . 18945 1 162 . 1 1 15 15 ARG HB3 H 1 1.446 0.01 . 1 . . . A 15 ARG HB3 . 18945 1 163 . 1 1 15 15 ARG HG2 H 1 1.266 0.01 . 1 . . . A 15 ARG HG2 . 18945 1 164 . 1 1 15 15 ARG HG3 H 1 1.201 0.01 . 1 . . . A 15 ARG HG3 . 18945 1 165 . 1 1 15 15 ARG HD2 H 1 2.475 0.01 . 1 . . . A 15 ARG HD2 . 18945 1 166 . 1 1 15 15 ARG HD3 H 1 2.122 0.01 . 1 . . . A 15 ARG HD3 . 18945 1 167 . 1 1 15 15 ARG HE H 1 5.851 0.01 . 1 . . . A 15 ARG HE . 18945 1 168 . 1 1 15 15 ARG C C 13 176.532 0.2 . 1 . . . A 15 ARG C . 18945 1 169 . 1 1 15 15 ARG CA C 13 58.581 0.2 . 1 . . . A 15 ARG CA . 18945 1 170 . 1 1 15 15 ARG CB C 13 30.296 0.2 . 1 . . . A 15 ARG CB . 18945 1 171 . 1 1 15 15 ARG CG C 13 27.700 0.2 . 1 . . . A 15 ARG CG . 18945 1 172 . 1 1 15 15 ARG CD C 13 43.649 0.2 . 1 . . . A 15 ARG CD . 18945 1 173 . 1 1 15 15 ARG N N 15 118.290 0.2 . 1 . . . A 15 ARG N . 18945 1 174 . 1 1 15 15 ARG NE N 15 83.672 0.2 . 1 . . . A 15 ARG NE . 18945 1 175 . 1 1 16 16 GLU H H 1 7.364 0.01 . 1 . . . A 16 GLU H . 18945 1 176 . 1 1 16 16 GLU HA H 1 4.592 0.01 . 1 . . . A 16 GLU HA . 18945 1 177 . 1 1 16 16 GLU HB2 H 1 2.479 0.01 . 1 . . . A 16 GLU HB2 . 18945 1 178 . 1 1 16 16 GLU HB3 H 1 2.065 0.01 . 1 . . . A 16 GLU HB3 . 18945 1 179 . 1 1 16 16 GLU HG2 H 1 2.475 0.01 . 1 . . . A 16 GLU HG2 . 18945 1 180 . 1 1 16 16 GLU HG3 H 1 2.235 0.01 . 1 . . . A 16 GLU HG3 . 18945 1 181 . 1 1 16 16 GLU C C 13 177.662 0.2 . 1 . . . A 16 GLU C . 18945 1 182 . 1 1 16 16 GLU CA C 13 59.531 0.2 . 1 . . . A 16 GLU CA . 18945 1 183 . 1 1 16 16 GLU CB C 13 28.641 0.2 . 1 . . . A 16 GLU CB . 18945 1 184 . 1 1 16 16 GLU CG C 13 34.757 0.2 . 1 . . . A 16 GLU CG . 18945 1 185 . 1 1 16 16 GLU N N 15 118.534 0.2 . 1 . . . A 16 GLU N . 18945 1 186 . 1 1 17 17 ASN H H 1 8.300 0.01 . 1 . . . A 17 ASN H . 18945 1 187 . 1 1 17 17 ASN HA H 1 4.511 0.01 . 1 . . . A 17 ASN HA . 18945 1 188 . 1 1 17 17 ASN HB2 H 1 2.972 0.01 . 1 . . . A 17 ASN HB2 . 18945 1 189 . 1 1 17 17 ASN HB3 H 1 2.889 0.01 . 1 . . . A 17 ASN HB3 . 18945 1 190 . 1 1 17 17 ASN HD21 H 1 6.953 0.01 . 1 . . . A 17 ASN HD21 . 18945 1 191 . 1 1 17 17 ASN HD22 H 1 7.584 0.01 . 1 . . . A 17 ASN HD22 . 18945 1 192 . 1 1 17 17 ASN C C 13 178.029 0.2 . 1 . . . A 17 ASN C . 18945 1 193 . 1 1 17 17 ASN CA C 13 56.776 0.2 . 1 . . . A 17 ASN CA . 18945 1 194 . 1 1 17 17 ASN CB C 13 38.797 0.2 . 1 . . . A 17 ASN CB . 18945 1 195 . 1 1 17 17 ASN N N 15 115.380 0.2 . 1 . . . A 17 ASN N . 18945 1 196 . 1 1 17 17 ASN ND2 N 15 111.562 0.2 . 1 . . . A 17 ASN ND2 . 18945 1 197 . 1 1 18 18 VAL H H 1 8.386 0.01 . 1 . . . A 18 VAL H . 18945 1 198 . 1 1 18 18 VAL HA H 1 3.531 0.01 . 1 . . . A 18 VAL HA . 18945 1 199 . 1 1 18 18 VAL HB H 1 2.293 0.01 . 1 . . . A 18 VAL HB . 18945 1 200 . 1 1 18 18 VAL HG11 H 1 0.873 0.01 . 1 . . . A 18 VAL HG11 . 18945 1 201 . 1 1 18 18 VAL HG12 H 1 0.873 0.01 . 1 . . . A 18 VAL HG12 . 18945 1 202 . 1 1 18 18 VAL HG13 H 1 0.873 0.01 . 1 . . . A 18 VAL HG13 . 18945 1 203 . 1 1 18 18 VAL HG21 H 1 1.176 0.01 . 1 . . . A 18 VAL HG21 . 18945 1 204 . 1 1 18 18 VAL HG22 H 1 1.176 0.01 . 1 . . . A 18 VAL HG22 . 18945 1 205 . 1 1 18 18 VAL HG23 H 1 1.176 0.01 . 1 . . . A 18 VAL HG23 . 18945 1 206 . 1 1 18 18 VAL C C 13 178.099 0.2 . 1 . . . A 18 VAL C . 18945 1 207 . 1 1 18 18 VAL CA C 13 66.480 0.2 . 1 . . . A 18 VAL CA . 18945 1 208 . 1 1 18 18 VAL CB C 13 32.252 0.2 . 1 . . . A 18 VAL CB . 18945 1 209 . 1 1 18 18 VAL CG1 C 13 22.986 0.2 . 1 . . . A 18 VAL CG1 . 18945 1 210 . 1 1 18 18 VAL CG2 C 13 20.685 0.2 . 1 . . . A 18 VAL CG2 . 18945 1 211 . 1 1 18 18 VAL N N 15 119.241 0.2 . 1 . . . A 18 VAL N . 18945 1 212 . 1 1 19 19 CYS H H 1 8.867 0.01 . 1 . . . A 19 CYS H . 18945 1 213 . 1 1 19 19 CYS HA H 1 4.817 0.01 . 1 . . . A 19 CYS HA . 18945 1 214 . 1 1 19 19 CYS HB2 H 1 3.352 0.01 . 1 . . . A 19 CYS HB2 . 18945 1 215 . 1 1 19 19 CYS HB3 H 1 3.016 0.01 . 1 . . . A 19 CYS HB3 . 18945 1 216 . 1 1 19 19 CYS C C 13 177.958 0.2 . 1 . . . A 19 CYS C . 18945 1 217 . 1 1 19 19 CYS CA C 13 55.347 0.2 . 1 . . . A 19 CYS CA . 18945 1 218 . 1 1 19 19 CYS CB C 13 33.982 0.2 . 1 . . . A 19 CYS CB . 18945 1 219 . 1 1 19 19 CYS N N 15 117.203 0.2 . 1 . . . A 19 CYS N . 18945 1 220 . 1 1 20 20 ARG H H 1 9.183 0.01 . 1 . . . A 20 ARG H . 18945 1 221 . 1 1 20 20 ARG HA H 1 4.118 0.01 . 1 . . . A 20 ARG HA . 18945 1 222 . 1 1 20 20 ARG HB2 H 1 2.178 0.01 . 1 . . . A 20 ARG HB2 . 18945 1 223 . 1 1 20 20 ARG HB3 H 1 1.989 0.01 . 1 . . . A 20 ARG HB3 . 18945 1 224 . 1 1 20 20 ARG HG2 H 1 1.763 0.01 . 1 . . . A 20 ARG HG2 . 18945 1 225 . 1 1 20 20 ARG HG3 H 1 1.583 0.01 . 1 . . . A 20 ARG HG3 . 18945 1 226 . 1 1 20 20 ARG HD2 H 1 2.899 0.01 . 1 . . . A 20 ARG HD2 . 18945 1 227 . 1 1 20 20 ARG HD3 H 1 2.899 0.01 . 1 . . . A 20 ARG HD3 . 18945 1 228 . 1 1 20 20 ARG HE H 1 7.070 0.01 . 1 . . . A 20 ARG HE . 18945 1 229 . 1 1 20 20 ARG C C 13 179.440 0.2 . 1 . . . A 20 ARG C . 18945 1 230 . 1 1 20 20 ARG CA C 13 59.033 0.2 . 1 . . . A 20 ARG CA . 18945 1 231 . 1 1 20 20 ARG CB C 13 29.920 0.2 . 1 . . . A 20 ARG CB . 18945 1 232 . 1 1 20 20 ARG CG C 13 26.250 0.2 . 1 . . . A 20 ARG CG . 18945 1 233 . 1 1 20 20 ARG CD C 13 42.616 0.2 . 1 . . . A 20 ARG CD . 18945 1 234 . 1 1 20 20 ARG N N 15 123.990 0.2 . 1 . . . A 20 ARG N . 18945 1 235 . 1 1 20 20 ARG NE N 15 84.543 0.2 . 1 . . . A 20 ARG NE . 18945 1 236 . 1 1 21 21 VAL H H 1 8.133 0.01 . 1 . . . A 21 VAL H . 18945 1 237 . 1 1 21 21 VAL HA H 1 3.798 0.01 . 1 . . . A 21 VAL HA . 18945 1 238 . 1 1 21 21 VAL HB H 1 2.132 0.01 . 1 . . . A 21 VAL HB . 18945 1 239 . 1 1 21 21 VAL HG11 H 1 0.971 0.01 . 1 . . . A 21 VAL HG11 . 18945 1 240 . 1 1 21 21 VAL HG12 H 1 0.971 0.01 . 1 . . . A 21 VAL HG12 . 18945 1 241 . 1 1 21 21 VAL HG13 H 1 0.971 0.01 . 1 . . . A 21 VAL HG13 . 18945 1 242 . 1 1 21 21 VAL HG21 H 1 1.121 0.01 . 1 . . . A 21 VAL HG21 . 18945 1 243 . 1 1 21 21 VAL HG22 H 1 1.121 0.01 . 1 . . . A 21 VAL HG22 . 18945 1 244 . 1 1 21 21 VAL HG23 H 1 1.121 0.01 . 1 . . . A 21 VAL HG23 . 18945 1 245 . 1 1 21 21 VAL C C 13 178.113 0.2 . 1 . . . A 21 VAL C . 18945 1 246 . 1 1 21 21 VAL CA C 13 66.485 0.2 . 1 . . . A 21 VAL CA . 18945 1 247 . 1 1 21 21 VAL CB C 13 31.349 0.2 . 1 . . . A 21 VAL CB . 18945 1 248 . 1 1 21 21 VAL CG1 C 13 22.772 0.2 . 1 . . . A 21 VAL CG1 . 18945 1 249 . 1 1 21 21 VAL CG2 C 13 22.071 0.2 . 1 . . . A 21 VAL CG2 . 18945 1 250 . 1 1 21 21 VAL N N 15 120.554 0.2 . 1 . . . A 21 VAL N . 18945 1 251 . 1 1 22 22 CYS H H 1 9.123 0.01 . 1 . . . A 22 CYS H . 18945 1 252 . 1 1 22 22 CYS HA H 1 3.895 0.01 . 1 . . . A 22 CYS HA . 18945 1 253 . 1 1 22 22 CYS HB2 H 1 3.540 0.01 . 1 . . . A 22 CYS HB2 . 18945 1 254 . 1 1 22 22 CYS HB3 H 1 3.518 0.01 . 1 . . . A 22 CYS HB3 . 18945 1 255 . 1 1 22 22 CYS C C 13 178.226 0.2 . 1 . . . A 22 CYS C . 18945 1 256 . 1 1 22 22 CYS CA C 13 58.807 0.2 . 1 . . . A 22 CYS CA . 18945 1 257 . 1 1 22 22 CYS CB C 13 39.775 0.2 . 1 . . . A 22 CYS CB . 18945 1 258 . 1 1 22 22 CYS N N 15 119.515 0.2 . 1 . . . A 22 CYS N . 18945 1 259 . 1 1 23 23 GLY H H 1 8.693 0.01 . 1 . . . A 23 GLY H . 18945 1 260 . 1 1 23 23 GLY HA2 H 1 4.094 0.01 . 1 . . . A 23 GLY HA2 . 18945 1 261 . 1 1 23 23 GLY HA3 H 1 3.907 0.01 . 1 . . . A 23 GLY HA3 . 18945 1 262 . 1 1 23 23 GLY C C 13 174.937 0.2 . 1 . . . A 23 GLY C . 18945 1 263 . 1 1 23 23 GLY CA C 13 47.824 0.2 . 1 . . . A 23 GLY CA . 18945 1 264 . 1 1 23 23 GLY N N 15 107.197 0.2 . 1 . . . A 23 GLY N . 18945 1 265 . 1 1 24 24 ASN H H 1 7.969 0.01 . 1 . . . A 24 ASN H . 18945 1 266 . 1 1 24 24 ASN HA H 1 4.507 0.01 . 1 . . . A 24 ASN HA . 18945 1 267 . 1 1 24 24 ASN HB2 H 1 2.958 0.01 . 1 . . . A 24 ASN HB2 . 18945 1 268 . 1 1 24 24 ASN HB3 H 1 2.866 0.01 . 1 . . . A 24 ASN HB3 . 18945 1 269 . 1 1 24 24 ASN HD21 H 1 7.638 0.01 . 1 . . . A 24 ASN HD21 . 18945 1 270 . 1 1 24 24 ASN HD22 H 1 6.921 0.01 . 1 . . . A 24 ASN HD22 . 18945 1 271 . 1 1 24 24 ASN C C 13 178.142 0.2 . 1 . . . A 24 ASN C . 18945 1 272 . 1 1 24 24 ASN CA C 13 56.099 0.2 . 1 . . . A 24 ASN CA . 18945 1 273 . 1 1 24 24 ASN CB C 13 38.797 0.2 . 1 . . . A 24 ASN CB . 18945 1 274 . 1 1 24 24 ASN N N 15 120.301 0.2 . 1 . . . A 24 ASN N . 18945 1 275 . 1 1 24 24 ASN ND2 N 15 111.328 0.2 . 1 . . . A 24 ASN ND2 . 18945 1 276 . 1 1 25 25 ARG H H 1 8.930 0.01 . 1 . . . A 25 ARG H . 18945 1 277 . 1 1 25 25 ARG HA H 1 4.117 0.01 . 1 . . . A 25 ARG HA . 18945 1 278 . 1 1 25 25 ARG HB2 H 1 1.770 0.01 . 1 . . . A 25 ARG HB2 . 18945 1 279 . 1 1 25 25 ARG HB3 H 1 1.795 0.01 . 1 . . . A 25 ARG HB3 . 18945 1 280 . 1 1 25 25 ARG HG2 H 1 1.668 0.01 . 1 . . . A 25 ARG HG2 . 18945 1 281 . 1 1 25 25 ARG HG3 H 1 1.656 0.01 . 1 . . . A 25 ARG HG3 . 18945 1 282 . 1 1 25 25 ARG HD2 H 1 3.047 0.01 . 1 . . . A 25 ARG HD2 . 18945 1 283 . 1 1 25 25 ARG HD3 H 1 2.961 0.01 . 1 . . . A 25 ARG HD3 . 18945 1 284 . 1 1 25 25 ARG HE H 1 7.206 0.01 . 1 . . . A 25 ARG HE . 18945 1 285 . 1 1 25 25 ARG C C 13 178.156 0.2 . 1 . . . A 25 ARG C . 18945 1 286 . 1 1 25 25 ARG CA C 13 57.829 0.2 . 1 . . . A 25 ARG CA . 18945 1 287 . 1 1 25 25 ARG CB C 13 29.995 0.2 . 1 . . . A 25 ARG CB . 18945 1 288 . 1 1 25 25 ARG CG C 13 27.246 0.2 . 1 . . . A 25 ARG CG . 18945 1 289 . 1 1 25 25 ARG CD C 13 42.538 0.2 . 1 . . . A 25 ARG CD . 18945 1 290 . 1 1 25 25 ARG N N 15 118.533 0.2 . 1 . . . A 25 ARG N . 18945 1 291 . 1 1 25 25 ARG NE N 15 83.532 0.2 . 1 . . . A 25 ARG NE . 18945 1 292 . 1 1 26 26 SER H H 1 7.854 0.01 . 1 . . . A 26 SER H . 18945 1 293 . 1 1 26 26 SER HA H 1 4.284 0.01 . 1 . . . A 26 SER HA . 18945 1 294 . 1 1 26 26 SER HB2 H 1 3.895 0.01 . 1 . . . A 26 SER HB2 . 18945 1 295 . 1 1 26 26 SER HB3 H 1 3.832 0.01 . 1 . . . A 26 SER HB3 . 18945 1 296 . 1 1 26 26 SER C C 13 175.431 0.2 . 1 . . . A 26 SER C . 18945 1 297 . 1 1 26 26 SER CA C 13 59.935 0.2 . 1 . . . A 26 SER CA . 18945 1 298 . 1 1 26 26 SER CB C 13 64.449 0.2 . 1 . . . A 26 SER CB . 18945 1 299 . 1 1 26 26 SER N N 15 111.558 0.2 . 1 . . . A 26 SER N . 18945 1 300 . 1 1 27 27 GLY H H 1 7.558 0.01 . 1 . . . A 27 GLY H . 18945 1 301 . 1 1 27 27 GLY HA2 H 1 4.062 0.01 . 1 . . . A 27 GLY HA2 . 18945 1 302 . 1 1 27 27 GLY HA3 H 1 3.838 0.01 . 1 . . . A 27 GLY HA3 . 18945 1 303 . 1 1 27 27 GLY C C 13 173.102 0.2 . 1 . . . A 27 GLY C . 18945 1 304 . 1 1 27 27 GLY CA C 13 46.169 0.2 . 1 . . . A 27 GLY CA . 18945 1 305 . 1 1 27 27 GLY N N 15 109.863 0.2 . 1 . . . A 27 GLY N . 18945 1 306 . 1 1 28 28 ASN H H 1 7.962 0.01 . 1 . . . A 28 ASN H . 18945 1 307 . 1 1 28 28 ASN HA H 1 4.809 0.01 . 1 . . . A 28 ASN HA . 18945 1 308 . 1 1 28 28 ASN HB2 H 1 2.398 0.01 . 1 . . . A 28 ASN HB2 . 18945 1 309 . 1 1 28 28 ASN HB3 H 1 2.197 0.01 . 1 . . . A 28 ASN HB3 . 18945 1 310 . 1 1 28 28 ASN HD21 H 1 6.895 0.01 . 1 . . . A 28 ASN HD21 . 18945 1 311 . 1 1 28 28 ASN HD22 H 1 6.732 0.01 . 1 . . . A 28 ASN HD22 . 18945 1 312 . 1 1 28 28 ASN C C 13 175.248 0.2 . 1 . . . A 28 ASN C . 18945 1 313 . 1 1 28 28 ASN CA C 13 51.886 0.2 . 1 . . . A 28 ASN CA . 18945 1 314 . 1 1 28 28 ASN CB C 13 39.173 0.2 . 1 . . . A 28 ASN CB . 18945 1 315 . 1 1 28 28 ASN N N 15 117.950 0.2 . 1 . . . A 28 ASN N . 18945 1 316 . 1 1 28 28 ASN ND2 N 15 111.797 0.2 . 1 . . . A 28 ASN ND2 . 18945 1 317 . 1 1 29 29 ASP H H 1 8.958 0.01 . 1 . . . A 29 ASP H . 18945 1 318 . 1 1 29 29 ASP HA H 1 4.439 0.01 . 1 . . . A 29 ASP HA . 18945 1 319 . 1 1 29 29 ASP HB2 H 1 2.786 0.01 . 1 . . . A 29 ASP HB2 . 18945 1 320 . 1 1 29 29 ASP HB3 H 1 2.727 0.01 . 1 . . . A 29 ASP HB3 . 18945 1 321 . 1 1 29 29 ASP C C 13 178.071 0.2 . 1 . . . A 29 ASP C . 18945 1 322 . 1 1 29 29 ASP CA C 13 56.851 0.2 . 1 . . . A 29 ASP CA . 18945 1 323 . 1 1 29 29 ASP CB C 13 40.452 0.2 . 1 . . . A 29 ASP CB . 18945 1 324 . 1 1 29 29 ASP N N 15 125.090 0.2 . 1 . . . A 29 ASP N . 18945 1 325 . 1 1 30 30 GLU H H 1 8.625 0.01 . 1 . . . A 30 GLU H . 18945 1 326 . 1 1 30 30 GLU HA H 1 4.377 0.01 . 1 . . . A 30 GLU HA . 18945 1 327 . 1 1 30 30 GLU HB2 H 1 2.148 0.01 . 1 . . . A 30 GLU HB2 . 18945 1 328 . 1 1 30 30 GLU HB3 H 1 2.087 0.01 . 1 . . . A 30 GLU HB3 . 18945 1 329 . 1 1 30 30 GLU HG2 H 1 2.469 0.01 . 1 . . . A 30 GLU HG2 . 18945 1 330 . 1 1 30 30 GLU HG3 H 1 2.395 0.01 . 1 . . . A 30 GLU HG3 . 18945 1 331 . 1 1 30 30 GLU C C 13 177.789 0.2 . 1 . . . A 30 GLU C . 18945 1 332 . 1 1 30 30 GLU CA C 13 57.904 0.2 . 1 . . . A 30 GLU CA . 18945 1 333 . 1 1 30 30 GLU CB C 13 28.717 0.2 . 1 . . . A 30 GLU CB . 18945 1 334 . 1 1 30 30 GLU CG C 13 35.023 0.2 . 1 . . . A 30 GLU CG . 18945 1 335 . 1 1 30 30 GLU N N 15 119.762 0.2 . 1 . . . A 30 GLU N . 18945 1 336 . 1 1 31 31 TYR H H 1 7.914 0.01 . 1 . . . A 31 TYR H . 18945 1 337 . 1 1 31 31 TYR HA H 1 4.399 0.01 . 1 . . . A 31 TYR HA . 18945 1 338 . 1 1 31 31 TYR HB2 H 1 3.337 0.01 . 1 . . . A 31 TYR HB2 . 18945 1 339 . 1 1 31 31 TYR HB3 H 1 2.946 0.01 . 1 . . . A 31 TYR HB3 . 18945 1 340 . 1 1 31 31 TYR HD1 H 1 6.998 0.01 . 1 . . . A 31 TYR HD1 . 18945 1 341 . 1 1 31 31 TYR HD2 H 1 6.998 0.01 . 1 . . . A 31 TYR HD2 . 18945 1 342 . 1 1 31 31 TYR HE1 H 1 6.815 0.01 . 1 . . . A 31 TYR HE1 . 18945 1 343 . 1 1 31 31 TYR HE2 H 1 6.815 0.01 . 1 . . . A 31 TYR HE2 . 18945 1 344 . 1 1 31 31 TYR C C 13 178.353 0.2 . 1 . . . A 31 TYR C . 18945 1 345 . 1 1 31 31 TYR CA C 13 59.183 0.2 . 1 . . . A 31 TYR CA . 18945 1 346 . 1 1 31 31 TYR CB C 13 36.841 0.2 . 1 . . . A 31 TYR CB . 18945 1 347 . 1 1 31 31 TYR CD2 C 13 131.094 0.2 . 1 . . . A 31 TYR CD2 . 18945 1 348 . 1 1 31 31 TYR CE2 C 13 118.437 0.2 . 1 . . . A 31 TYR CE2 . 18945 1 349 . 1 1 31 31 TYR N N 15 118.064 0.2 . 1 . . . A 31 TYR N . 18945 1 350 . 1 1 32 32 TYR H H 1 8.107 0.01 . 1 . . . A 32 TYR H . 18945 1 351 . 1 1 32 32 TYR HA H 1 4.237 0.01 . 1 . . . A 32 TYR HA . 18945 1 352 . 1 1 32 32 TYR HB2 H 1 3.243 0.01 . 1 . . . A 32 TYR HB2 . 18945 1 353 . 1 1 32 32 TYR HB3 H 1 3.154 0.01 . 1 . . . A 32 TYR HB3 . 18945 1 354 . 1 1 32 32 TYR HD1 H 1 6.836 0.01 . 1 . . . A 32 TYR HD1 . 18945 1 355 . 1 1 32 32 TYR HD2 H 1 6.836 0.01 . 1 . . . A 32 TYR HD2 . 18945 1 356 . 1 1 32 32 TYR HE1 H 1 6.755 0.01 . 1 . . . A 32 TYR HE1 . 18945 1 357 . 1 1 32 32 TYR HE2 H 1 6.755 0.01 . 1 . . . A 32 TYR HE2 . 18945 1 358 . 1 1 32 32 TYR C C 13 175.756 0.2 . 1 . . . A 32 TYR C . 18945 1 359 . 1 1 32 32 TYR CA C 13 61.967 0.2 . 1 . . . A 32 TYR CA . 18945 1 360 . 1 1 32 32 TYR CB C 13 37.217 0.2 . 1 . . . A 32 TYR CB . 18945 1 361 . 1 1 32 32 TYR CD1 C 13 132.500 0.2 . 1 . . . A 32 TYR CD1 . 18945 1 362 . 1 1 32 32 TYR CE1 C 13 117.969 0.2 . 1 . . . A 32 TYR CE1 . 18945 1 363 . 1 1 32 32 TYR N N 15 119.948 0.2 . 1 . . . A 32 TYR N . 18945 1 364 . 1 1 33 33 SER H H 1 8.043 0.01 . 1 . . . A 33 SER H . 18945 1 365 . 1 1 33 33 SER HA H 1 3.887 0.01 . 1 . . . A 33 SER HA . 18945 1 366 . 1 1 33 33 SER HB2 H 1 3.551 0.01 . 1 . . . A 33 SER HB2 . 18945 1 367 . 1 1 33 33 SER HB3 H 1 3.524 0.01 . 1 . . . A 33 SER HB3 . 18945 1 368 . 1 1 33 33 SER C C 13 177.295 0.2 . 1 . . . A 33 SER C . 18945 1 369 . 1 1 33 33 SER CA C 13 62.343 0.2 . 1 . . . A 33 SER CA . 18945 1 370 . 1 1 33 33 SER CB C 13 61.875 0.2 . 1 . . . A 33 SER CB . 18945 1 371 . 1 1 33 33 SER N N 15 113.995 0.2 . 1 . . . A 33 SER N . 18945 1 372 . 1 1 34 34 GLU H H 1 8.032 0.01 . 1 . . . A 34 GLU H . 18945 1 373 . 1 1 34 34 GLU HA H 1 4.079 0.01 . 1 . . . A 34 GLU HA . 18945 1 374 . 1 1 34 34 GLU HB2 H 1 2.108 0.01 . 1 . . . A 34 GLU HB2 . 18945 1 375 . 1 1 34 34 GLU HB3 H 1 1.970 0.01 . 1 . . . A 34 GLU HB3 . 18945 1 376 . 1 1 34 34 GLU HG2 H 1 2.584 0.01 . 1 . . . A 34 GLU HG2 . 18945 1 377 . 1 1 34 34 GLU HG3 H 1 2.174 0.01 . 1 . . . A 34 GLU HG3 . 18945 1 378 . 1 1 34 34 GLU C C 13 178.212 0.2 . 1 . . . A 34 GLU C . 18945 1 379 . 1 1 34 34 GLU CA C 13 59.334 0.2 . 1 . . . A 34 GLU CA . 18945 1 380 . 1 1 34 34 GLU CB C 13 30.146 0.2 . 1 . . . A 34 GLU CB . 18945 1 381 . 1 1 34 34 GLU CG C 13 36.161 0.2 . 1 . . . A 34 GLU CG . 18945 1 382 . 1 1 34 34 GLU N N 15 119.701 0.2 . 1 . . . A 34 GLU N . 18945 1 383 . 1 1 35 35 CYS H H 1 8.376 0.01 . 1 . . . A 35 CYS H . 18945 1 384 . 1 1 35 35 CYS HA H 1 3.894 0.01 . 1 . . . A 35 CYS HA . 18945 1 385 . 1 1 35 35 CYS HB2 H 1 3.623 0.01 . 1 . . . A 35 CYS HB2 . 18945 1 386 . 1 1 35 35 CYS HB3 H 1 2.977 0.01 . 1 . . . A 35 CYS HB3 . 18945 1 387 . 1 1 35 35 CYS C C 13 176.137 0.2 . 1 . . . A 35 CYS C . 18945 1 388 . 1 1 35 35 CYS CA C 13 59.183 0.2 . 1 . . . A 35 CYS CA . 18945 1 389 . 1 1 35 35 CYS CB C 13 34.283 0.2 . 1 . . . A 35 CYS CB . 18945 1 390 . 1 1 35 35 CYS N N 15 120.472 0.2 . 1 . . . A 35 CYS N . 18945 1 391 . 1 1 36 36 CYS H H 1 8.063 0.01 . 1 . . . A 36 CYS H . 18945 1 392 . 1 1 36 36 CYS HA H 1 4.154 0.01 . 1 . . . A 36 CYS HA . 18945 1 393 . 1 1 36 36 CYS HB2 H 1 3.043 0.01 . 1 . . . A 36 CYS HB2 . 18945 1 394 . 1 1 36 36 CYS HB3 H 1 2.753 0.01 . 1 . . . A 36 CYS HB3 . 18945 1 395 . 1 1 36 36 CYS C C 13 174.316 0.2 . 1 . . . A 36 CYS C . 18945 1 396 . 1 1 36 36 CYS CA C 13 56.851 0.2 . 1 . . . A 36 CYS CA . 18945 1 397 . 1 1 36 36 CYS CB C 13 39.549 0.2 . 1 . . . A 36 CYS CB . 18945 1 398 . 1 1 36 36 CYS N N 15 119.725 0.2 . 1 . . . A 36 CYS N . 18945 1 399 . 1 1 37 37 GLU H H 1 7.410 0.01 . 1 . . . A 37 GLU H . 18945 1 400 . 1 1 37 37 GLU HA H 1 4.737 0.01 . 1 . . . A 37 GLU HA . 18945 1 401 . 1 1 37 37 GLU HB2 H 1 2.037 0.01 . 1 . . . A 37 GLU HB2 . 18945 1 402 . 1 1 37 37 GLU HB3 H 1 1.941 0.01 . 1 . . . A 37 GLU HB3 . 18945 1 403 . 1 1 37 37 GLU HG2 H 1 2.386 0.01 . 1 . . . A 37 GLU HG2 . 18945 1 404 . 1 1 37 37 GLU HG3 H 1 2.322 0.01 . 1 . . . A 37 GLU HG3 . 18945 1 405 . 1 1 37 37 GLU C C 13 176.518 0.2 . 1 . . . A 37 GLU C . 18945 1 406 . 1 1 37 37 GLU CA C 13 56.550 0.2 . 1 . . . A 37 GLU CA . 18945 1 407 . 1 1 37 37 GLU CB C 13 31.274 0.2 . 1 . . . A 37 GLU CB . 18945 1 408 . 1 1 37 37 GLU CG C 13 34.133 0.2 . 1 . . . A 37 GLU CG . 18945 1 409 . 1 1 37 37 GLU N N 15 116.087 0.2 . 1 . . . A 37 GLU N . 18945 1 410 . 1 1 38 38 SER H H 1 8.661 0.01 . 1 . . . A 38 SER H . 18945 1 411 . 1 1 38 38 SER HA H 1 4.905 0.01 . 1 . . . A 38 SER HA . 18945 1 412 . 1 1 38 38 SER HB2 H 1 4.040 0.01 . 1 . . . A 38 SER HB2 . 18945 1 413 . 1 1 38 38 SER HB3 H 1 3.997 0.01 . 1 . . . A 38 SER HB3 . 18945 1 414 . 1 1 38 38 SER C C 13 175.417 0.2 . 1 . . . A 38 SER C . 18945 1 415 . 1 1 38 38 SER CA C 13 55.723 0.2 . 1 . . . A 38 SER CA . 18945 1 416 . 1 1 38 38 SER CB C 13 63.697 0.2 . 1 . . . A 38 SER CB . 18945 1 417 . 1 1 38 38 SER N N 15 114.516 0.2 . 1 . . . A 38 SER N . 18945 1 418 . 1 1 39 39 ASP H H 1 9.514 0.01 . 1 . . . A 39 ASP H . 18945 1 419 . 1 1 39 39 ASP HA H 1 4.489 0.01 . 1 . . . A 39 ASP HA . 18945 1 420 . 1 1 39 39 ASP HB2 H 1 2.775 0.01 . 1 . . . A 39 ASP HB2 . 18945 1 421 . 1 1 39 39 ASP HB3 H 1 2.619 0.01 . 1 . . . A 39 ASP HB3 . 18945 1 422 . 1 1 39 39 ASP C C 13 177.690 0.2 . 1 . . . A 39 ASP C . 18945 1 423 . 1 1 39 39 ASP CA C 13 57.754 0.2 . 1 . . . A 39 ASP CA . 18945 1 424 . 1 1 39 39 ASP CB C 13 39.323 0.2 . 1 . . . A 39 ASP CB . 18945 1 425 . 1 1 39 39 ASP N N 15 132.029 0.2 . 1 . . . A 39 ASP N . 18945 1 426 . 1 1 40 40 TYR H H 1 8.429 0.01 . 1 . . . A 40 TYR H . 18945 1 427 . 1 1 40 40 TYR HA H 1 4.313 0.01 . 1 . . . A 40 TYR HA . 18945 1 428 . 1 1 40 40 TYR HB2 H 1 3.215 0.01 . 1 . . . A 40 TYR HB2 . 18945 1 429 . 1 1 40 40 TYR HB3 H 1 2.723 0.01 . 1 . . . A 40 TYR HB3 . 18945 1 430 . 1 1 40 40 TYR HD1 H 1 7.044 0.01 . 1 . . . A 40 TYR HD1 . 18945 1 431 . 1 1 40 40 TYR HD2 H 1 7.044 0.01 . 1 . . . A 40 TYR HD2 . 18945 1 432 . 1 1 40 40 TYR HE1 H 1 6.759 0.01 . 1 . . . A 40 TYR HE1 . 18945 1 433 . 1 1 40 40 TYR HE2 H 1 6.759 0.01 . 1 . . . A 40 TYR HE2 . 18945 1 434 . 1 1 40 40 TYR C C 13 177.591 0.2 . 1 . . . A 40 TYR C . 18945 1 435 . 1 1 40 40 TYR CA C 13 61.440 0.2 . 1 . . . A 40 TYR CA . 18945 1 436 . 1 1 40 40 TYR CB C 13 37.911 0.2 . 1 . . . A 40 TYR CB . 18945 1 437 . 1 1 40 40 TYR CD1 C 13 133.437 0.2 . 1 . . . A 40 TYR CD1 . 18945 1 438 . 1 1 40 40 TYR CE1 C 13 117.969 0.2 . 1 . . . A 40 TYR CE1 . 18945 1 439 . 1 1 40 40 TYR N N 15 121.859 0.2 . 1 . . . A 40 TYR N . 18945 1 440 . 1 1 41 41 ARG H H 1 7.629 0.01 . 1 . . . A 41 ARG H . 18945 1 441 . 1 1 41 41 ARG HA H 1 3.650 0.01 . 1 . . . A 41 ARG HA . 18945 1 442 . 1 1 41 41 ARG HB2 H 1 2.013 0.01 . 1 . . . A 41 ARG HB2 . 18945 1 443 . 1 1 41 41 ARG HB3 H 1 1.741 0.01 . 1 . . . A 41 ARG HB3 . 18945 1 444 . 1 1 41 41 ARG HG2 H 1 1.652 0.01 . 1 . . . A 41 ARG HG2 . 18945 1 445 . 1 1 41 41 ARG HG3 H 1 1.397 0.01 . 1 . . . A 41 ARG HG3 . 18945 1 446 . 1 1 41 41 ARG HD2 H 1 3.017 0.01 . 1 . . . A 41 ARG HD2 . 18945 1 447 . 1 1 41 41 ARG HD3 H 1 2.313 0.01 . 1 . . . A 41 ARG HD3 . 18945 1 448 . 1 1 41 41 ARG HE H 1 7.234 0.01 . 1 . . . A 41 ARG HE . 18945 1 449 . 1 1 41 41 ARG C C 13 178.071 0.2 . 1 . . . A 41 ARG C . 18945 1 450 . 1 1 41 41 ARG CA C 13 56.174 0.2 . 1 . . . A 41 ARG CA . 18945 1 451 . 1 1 41 41 ARG CB C 13 27.513 0.2 . 1 . . . A 41 ARG CB . 18945 1 452 . 1 1 41 41 ARG CG C 13 25.313 0.2 . 1 . . . A 41 ARG CG . 18945 1 453 . 1 1 41 41 ARG CD C 13 40.374 0.2 . 1 . . . A 41 ARG CD . 18945 1 454 . 1 1 41 41 ARG N N 15 119.483 0.2 . 1 . . . A 41 ARG N . 18945 1 455 . 1 1 41 41 ARG NE N 15 83.532 0.2 . 1 . . . A 41 ARG NE . 18945 1 456 . 1 1 42 42 TYR H H 1 8.423 0.01 . 1 . . . A 42 TYR H . 18945 1 457 . 1 1 42 42 TYR HA H 1 4.570 0.01 . 1 . . . A 42 TYR HA . 18945 1 458 . 1 1 42 42 TYR HB2 H 1 3.644 0.01 . 1 . . . A 42 TYR HB2 . 18945 1 459 . 1 1 42 42 TYR HB3 H 1 2.962 0.01 . 1 . . . A 42 TYR HB3 . 18945 1 460 . 1 1 42 42 TYR HD1 H 1 6.792 0.01 . 1 . . . A 42 TYR HD1 . 18945 1 461 . 1 1 42 42 TYR HD2 H 1 6.792 0.01 . 1 . . . A 42 TYR HD2 . 18945 1 462 . 1 1 42 42 TYR HE1 H 1 6.599 0.01 . 1 . . . A 42 TYR HE1 . 18945 1 463 . 1 1 42 42 TYR HE2 H 1 6.599 0.01 . 1 . . . A 42 TYR HE2 . 18945 1 464 . 1 1 42 42 TYR C C 13 176.688 0.2 . 1 . . . A 42 TYR C . 18945 1 465 . 1 1 42 42 TYR CA C 13 60.462 0.2 . 1 . . . A 42 TYR CA . 18945 1 466 . 1 1 42 42 TYR CB C 13 37.969 0.2 . 1 . . . A 42 TYR CB . 18945 1 467 . 1 1 42 42 TYR CD2 C 13 132.969 0.2 . 1 . . . A 42 TYR CD2 . 18945 1 468 . 1 1 42 42 TYR CE2 C 13 117.969 0.2 . 1 . . . A 42 TYR CE2 . 18945 1 469 . 1 1 42 42 TYR N N 15 120.998 0.2 . 1 . . . A 42 TYR N . 18945 1 470 . 1 1 43 43 HIS H H 1 8.367 0.01 . 1 . . . A 43 HIS H . 18945 1 471 . 1 1 43 43 HIS HA H 1 3.878 0.01 . 1 . . . A 43 HIS HA . 18945 1 472 . 1 1 43 43 HIS HB2 H 1 3.229 0.01 . 1 . . . A 43 HIS HB2 . 18945 1 473 . 1 1 43 43 HIS HB3 H 1 3.244 0.01 . 1 . . . A 43 HIS HB3 . 18945 1 474 . 1 1 43 43 HIS HD2 H 1 7.030 0.01 . 1 . . . A 43 HIS HD2 . 18945 1 475 . 1 1 43 43 HIS HE1 H 1 8.638 0.01 . 1 . . . A 43 HIS HE1 . 18945 1 476 . 1 1 43 43 HIS C C 13 177.408 0.2 . 1 . . . A 43 HIS C . 18945 1 477 . 1 1 43 43 HIS CA C 13 59.484 0.2 . 1 . . . A 43 HIS CA . 18945 1 478 . 1 1 43 43 HIS CB C 13 27.513 0.2 . 1 . . . A 43 HIS CB . 18945 1 479 . 1 1 43 43 HIS CD2 C 13 119.375 0.2 . 1 . . . A 43 HIS CD2 . 18945 1 480 . 1 1 43 43 HIS CE1 C 13 136.250 0.2 . 1 . . . A 43 HIS CE1 . 18945 1 481 . 1 1 43 43 HIS N N 15 116.956 0.2 . 1 . . . A 43 HIS N . 18945 1 482 . 1 1 44 44 ARG H H 1 7.870 0.01 . 1 . . . A 44 ARG H . 18945 1 483 . 1 1 44 44 ARG HA H 1 4.074 0.01 . 1 . . . A 44 ARG HA . 18945 1 484 . 1 1 44 44 ARG HB2 H 1 1.817 0.01 . 1 . . . A 44 ARG HB2 . 18945 1 485 . 1 1 44 44 ARG HB3 H 1 1.718 0.01 . 1 . . . A 44 ARG HB3 . 18945 1 486 . 1 1 44 44 ARG HG2 H 1 1.303 0.01 . 1 . . . A 44 ARG HG2 . 18945 1 487 . 1 1 44 44 ARG HG3 H 1 1.268 0.01 . 1 . . . A 44 ARG HG3 . 18945 1 488 . 1 1 44 44 ARG HD2 H 1 3.007 0.01 . 1 . . . A 44 ARG HD2 . 18945 1 489 . 1 1 44 44 ARG HD3 H 1 2.981 0.01 . 1 . . . A 44 ARG HD3 . 18945 1 490 . 1 1 44 44 ARG HE H 1 7.078 0.01 . 1 . . . A 44 ARG HE . 18945 1 491 . 1 1 44 44 ARG C C 13 179.807 0.2 . 1 . . . A 44 ARG C . 18945 1 492 . 1 1 44 44 ARG CA C 13 58.581 0.2 . 1 . . . A 44 ARG CA . 18945 1 493 . 1 1 44 44 ARG CB C 13 29.619 0.2 . 1 . . . A 44 ARG CB . 18945 1 494 . 1 1 44 44 ARG CG C 13 25.848 0.2 . 1 . . . A 44 ARG CG . 18945 1 495 . 1 1 44 44 ARG CD C 13 42.720 0.2 . 1 . . . A 44 ARG CD . 18945 1 496 . 1 1 44 44 ARG N N 15 119.414 0.2 . 1 . . . A 44 ARG N . 18945 1 497 . 1 1 44 44 ARG NE N 15 83.799 0.2 . 1 . . . A 44 ARG NE . 18945 1 498 . 1 1 45 45 CYS H H 1 8.559 0.01 . 1 . . . A 45 CYS H . 18945 1 499 . 1 1 45 45 CYS HA H 1 4.284 0.01 . 1 . . . A 45 CYS HA . 18945 1 500 . 1 1 45 45 CYS HB2 H 1 3.500 0.01 . 1 . . . A 45 CYS HB2 . 18945 1 501 . 1 1 45 45 CYS HB3 H 1 2.715 0.01 . 1 . . . A 45 CYS HB3 . 18945 1 502 . 1 1 45 45 CYS C C 13 175.869 0.2 . 1 . . . A 45 CYS C . 18945 1 503 . 1 1 45 45 CYS CA C 13 59.409 0.2 . 1 . . . A 45 CYS CA . 18945 1 504 . 1 1 45 45 CYS CB C 13 37.443 0.2 . 1 . . . A 45 CYS CB . 18945 1 505 . 1 1 45 45 CYS N N 15 119.935 0.2 . 1 . . . A 45 CYS N . 18945 1 506 . 1 1 46 46 LEU H H 1 8.178 0.01 . 1 . . . A 46 LEU H . 18945 1 507 . 1 1 46 46 LEU HA H 1 3.806 0.01 . 1 . . . A 46 LEU HA . 18945 1 508 . 1 1 46 46 LEU HB2 H 1 1.735 0.01 . 1 . . . A 46 LEU HB2 . 18945 1 509 . 1 1 46 46 LEU HB3 H 1 1.234 0.01 . 1 . . . A 46 LEU HB3 . 18945 1 510 . 1 1 46 46 LEU HG H 1 1.106 0.01 . 1 . . . A 46 LEU HG . 18945 1 511 . 1 1 46 46 LEU HD11 H 1 0.293 0.01 . 1 . . . A 46 LEU HD11 . 18945 1 512 . 1 1 46 46 LEU HD12 H 1 0.293 0.01 . 1 . . . A 46 LEU HD12 . 18945 1 513 . 1 1 46 46 LEU HD13 H 1 0.293 0.01 . 1 . . . A 46 LEU HD13 . 18945 1 514 . 1 1 46 46 LEU HD21 H 1 0.703 0.01 . 1 . . . A 46 LEU HD21 . 18945 1 515 . 1 1 46 46 LEU HD22 H 1 0.703 0.01 . 1 . . . A 46 LEU HD22 . 18945 1 516 . 1 1 46 46 LEU HD23 H 1 0.703 0.01 . 1 . . . A 46 LEU HD23 . 18945 1 517 . 1 1 46 46 LEU C C 13 179.708 0.2 . 1 . . . A 46 LEU C . 18945 1 518 . 1 1 46 46 LEU CA C 13 58.205 0.2 . 1 . . . A 46 LEU CA . 18945 1 519 . 1 1 46 46 LEU CB C 13 41.430 0.2 . 1 . . . A 46 LEU CB . 18945 1 520 . 1 1 46 46 LEU CG C 13 26.314 0.2 . 1 . . . A 46 LEU CG . 18945 1 521 . 1 1 46 46 LEU CD1 C 13 24.908 0.2 . 1 . . . A 46 LEU CD1 . 18945 1 522 . 1 1 46 46 LEU CD2 C 13 23.513 0.2 . 1 . . . A 46 LEU CD2 . 18945 1 523 . 1 1 46 46 LEU N N 15 121.099 0.2 . 1 . . . A 46 LEU N . 18945 1 524 . 1 1 47 47 ASP H H 1 7.503 0.01 . 1 . . . A 47 ASP H . 18945 1 525 . 1 1 47 47 ASP HA H 1 4.311 0.01 . 1 . . . A 47 ASP HA . 18945 1 526 . 1 1 47 47 ASP HB2 H 1 2.748 0.01 . 1 . . . A 47 ASP HB2 . 18945 1 527 . 1 1 47 47 ASP HB3 H 1 2.661 0.01 . 1 . . . A 47 ASP HB3 . 18945 1 528 . 1 1 47 47 ASP C C 13 178.297 0.2 . 1 . . . A 47 ASP C . 18945 1 529 . 1 1 47 47 ASP CA C 13 57.152 0.2 . 1 . . . A 47 ASP CA . 18945 1 530 . 1 1 47 47 ASP CB C 13 40.301 0.2 . 1 . . . A 47 ASP CB . 18945 1 531 . 1 1 47 47 ASP N N 15 118.445 0.2 . 1 . . . A 47 ASP N . 18945 1 532 . 1 1 48 48 LEU H H 1 7.756 0.01 . 1 . . . A 48 LEU H . 18945 1 533 . 1 1 48 48 LEU HA H 1 4.144 0.01 . 1 . . . A 48 LEU HA . 18945 1 534 . 1 1 48 48 LEU HB2 H 1 1.963 0.01 . 1 . . . A 48 LEU HB2 . 18945 1 535 . 1 1 48 48 LEU HB3 H 1 1.767 0.01 . 1 . . . A 48 LEU HB3 . 18945 1 536 . 1 1 48 48 LEU HG H 1 1.672 0.01 . 1 . . . A 48 LEU HG . 18945 1 537 . 1 1 48 48 LEU HD11 H 1 0.930 0.01 . 1 . . . A 48 LEU HD11 . 18945 1 538 . 1 1 48 48 LEU HD12 H 1 0.930 0.01 . 1 . . . A 48 LEU HD12 . 18945 1 539 . 1 1 48 48 LEU HD13 H 1 0.930 0.01 . 1 . . . A 48 LEU HD13 . 18945 1 540 . 1 1 48 48 LEU HD21 H 1 0.970 0.01 . 1 . . . A 48 LEU HD21 . 18945 1 541 . 1 1 48 48 LEU HD22 H 1 0.970 0.01 . 1 . . . A 48 LEU HD22 . 18945 1 542 . 1 1 48 48 LEU HD23 H 1 0.970 0.01 . 1 . . . A 48 LEU HD23 . 18945 1 543 . 1 1 48 48 LEU C C 13 178.678 0.2 . 1 . . . A 48 LEU C . 18945 1 544 . 1 1 48 48 LEU CA C 13 57.528 0.2 . 1 . . . A 48 LEU CA . 18945 1 545 . 1 1 48 48 LEU CB C 13 42.333 0.2 . 1 . . . A 48 LEU CB . 18945 1 546 . 1 1 48 48 LEU CG C 13 27.130 0.2 . 1 . . . A 48 LEU CG . 18945 1 547 . 1 1 48 48 LEU CD1 C 13 25.262 0.2 . 1 . . . A 48 LEU CD1 . 18945 1 548 . 1 1 48 48 LEU CD2 C 13 24.172 0.2 . 1 . . . A 48 LEU CD2 . 18945 1 549 . 1 1 48 48 LEU N N 15 121.051 0.2 . 1 . . . A 48 LEU N . 18945 1 550 . 1 1 49 49 LEU H H 1 7.811 0.01 . 1 . . . A 49 LEU H . 18945 1 551 . 1 1 49 49 LEU HA H 1 4.135 0.01 . 1 . . . A 49 LEU HA . 18945 1 552 . 1 1 49 49 LEU HB2 H 1 1.725 0.01 . 1 . . . A 49 LEU HB2 . 18945 1 553 . 1 1 49 49 LEU HB3 H 1 1.659 0.01 . 1 . . . A 49 LEU HB3 . 18945 1 554 . 1 1 49 49 LEU HG H 1 1.912 0.01 . 1 . . . A 49 LEU HG . 18945 1 555 . 1 1 49 49 LEU HD11 H 1 0.841 0.01 . 1 . . . A 49 LEU HD11 . 18945 1 556 . 1 1 49 49 LEU HD12 H 1 0.841 0.01 . 1 . . . A 49 LEU HD12 . 18945 1 557 . 1 1 49 49 LEU HD13 H 1 0.841 0.01 . 1 . . . A 49 LEU HD13 . 18945 1 558 . 1 1 49 49 LEU HD21 H 1 0.780 0.01 . 1 . . . A 49 LEU HD21 . 18945 1 559 . 1 1 49 49 LEU HD22 H 1 0.780 0.01 . 1 . . . A 49 LEU HD22 . 18945 1 560 . 1 1 49 49 LEU HD23 H 1 0.780 0.01 . 1 . . . A 49 LEU HD23 . 18945 1 561 . 1 1 49 49 LEU C C 13 177.746 0.2 . 1 . . . A 49 LEU C . 18945 1 562 . 1 1 49 49 LEU CA C 13 55.798 0.2 . 1 . . . A 49 LEU CA . 18945 1 563 . 1 1 49 49 LEU CB C 13 41.430 0.2 . 1 . . . A 49 LEU CB . 18945 1 564 . 1 1 49 49 LEU CG C 13 27.285 0.2 . 1 . . . A 49 LEU CG . 18945 1 565 . 1 1 49 49 LEU CD1 C 13 25.340 0.2 . 1 . . . A 49 LEU CD1 . 18945 1 566 . 1 1 49 49 LEU CD2 C 13 23.628 0.2 . 1 . . . A 49 LEU CD2 . 18945 1 567 . 1 1 49 49 LEU N N 15 117.588 0.2 . 1 . . . A 49 LEU N . 18945 1 568 . 1 1 50 50 ARG H H 1 7.530 0.01 . 1 . . . A 50 ARG H . 18945 1 569 . 1 1 50 50 ARG HA H 1 4.112 0.01 . 1 . . . A 50 ARG HA . 18945 1 570 . 1 1 50 50 ARG HB2 H 1 1.896 0.01 . 1 . . . A 50 ARG HB2 . 18945 1 571 . 1 1 50 50 ARG HB3 H 1 1.841 0.01 . 1 . . . A 50 ARG HB3 . 18945 1 572 . 1 1 50 50 ARG HG2 H 1 1.694 0.01 . 1 . . . A 50 ARG HG2 . 18945 1 573 . 1 1 50 50 ARG HG3 H 1 1.633 0.01 . 1 . . . A 50 ARG HG3 . 18945 1 574 . 1 1 50 50 ARG HD2 H 1 3.205 0.01 . 1 . . . A 50 ARG HD2 . 18945 1 575 . 1 1 50 50 ARG HD3 H 1 3.188 0.01 . 1 . . . A 50 ARG HD3 . 18945 1 576 . 1 1 50 50 ARG HE H 1 7.166 0.01 . 1 . . . A 50 ARG HE . 18945 1 577 . 1 1 50 50 ARG C C 13 176.434 0.2 . 1 . . . A 50 ARG C . 18945 1 578 . 1 1 50 50 ARG CA C 13 57.980 0.2 . 1 . . . A 50 ARG CA . 18945 1 579 . 1 1 50 50 ARG CB C 13 30.146 0.2 . 1 . . . A 50 ARG CB . 18945 1 580 . 1 1 50 50 ARG CG C 13 27.258 0.2 . 1 . . . A 50 ARG CG . 18945 1 581 . 1 1 50 50 ARG CD C 13 43.468 0.2 . 1 . . . A 50 ARG CD . 18945 1 582 . 1 1 50 50 ARG N N 15 118.054 0.2 . 1 . . . A 50 ARG N . 18945 1 583 . 1 1 50 50 ARG NE N 15 84.774 0.2 . 1 . . . A 50 ARG NE . 18945 1 584 . 1 1 51 51 ASN H H 1 8.149 0.01 . 1 . . . A 51 ASN H . 18945 1 585 . 1 1 51 51 ASN HA H 1 4.693 0.01 . 1 . . . A 51 ASN HA . 18945 1 586 . 1 1 51 51 ASN HB2 H 1 2.785 0.01 . 1 . . . A 51 ASN HB2 . 18945 1 587 . 1 1 51 51 ASN HB3 H 1 2.665 0.01 . 1 . . . A 51 ASN HB3 . 18945 1 588 . 1 1 51 51 ASN HD21 H 1 7.494 0.01 . 1 . . . A 51 ASN HD21 . 18945 1 589 . 1 1 51 51 ASN HD22 H 1 6.813 0.01 . 1 . . . A 51 ASN HD22 . 18945 1 590 . 1 1 51 51 ASN C C 13 173.794 0.2 . 1 . . . A 51 ASN C . 18945 1 591 . 1 1 51 51 ASN CA C 13 53.391 0.2 . 1 . . . A 51 ASN CA . 18945 1 592 . 1 1 51 51 ASN CB C 13 39.023 0.2 . 1 . . . A 51 ASN CB . 18945 1 593 . 1 1 51 51 ASN N N 15 117.628 0.2 . 1 . . . A 51 ASN N . 18945 1 594 . 1 1 51 51 ASN ND2 N 15 112.734 0.2 . 1 . . . A 51 ASN ND2 . 18945 1 595 . 1 1 52 52 PHE H H 1 7.676 0.01 . 1 . . . A 52 PHE H . 18945 1 596 . 1 1 52 52 PHE HA H 1 4.402 0.01 . 1 . . . A 52 PHE HA . 18945 1 597 . 1 1 52 52 PHE HB2 H 1 3.126 0.01 . 1 . . . A 52 PHE HB2 . 18945 1 598 . 1 1 52 52 PHE HB3 H 1 2.961 0.01 . 1 . . . A 52 PHE HB3 . 18945 1 599 . 1 1 52 52 PHE HD1 H 1 7.231 0.01 . 1 . . . A 52 PHE HD1 . 18945 1 600 . 1 1 52 52 PHE HD2 H 1 7.231 0.01 . 1 . . . A 52 PHE HD2 . 18945 1 601 . 1 1 52 52 PHE HE1 H 1 7.291 0.01 . 1 . . . A 52 PHE HE1 . 18945 1 602 . 1 1 52 52 PHE HE2 H 1 7.291 0.01 . 1 . . . A 52 PHE HE2 . 18945 1 603 . 1 1 52 52 PHE HZ H 1 7.232 0.01 . 1 . . . A 52 PHE HZ . 18945 1 604 . 1 1 52 52 PHE CA C 13 59.531 0.2 . 1 . . . A 52 PHE CA . 18945 1 605 . 1 1 52 52 PHE CB C 13 40.781 0.2 . 1 . . . A 52 PHE CB . 18945 1 606 . 1 1 52 52 PHE CD2 C 13 132.031 0.2 . 1 . . . A 52 PHE CD2 . 18945 1 607 . 1 1 52 52 PHE CE2 C 13 131.094 0.2 . 1 . . . A 52 PHE CE2 . 18945 1 608 . 1 1 52 52 PHE CZ C 13 129.219 0.2 . 1 . . . A 52 PHE CZ . 18945 1 609 . 1 1 52 52 PHE N N 15 125.374 0.2 . 1 . . . A 52 PHE N . 18945 1 stop_ save_