data_6506 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6506 _Entry.Title ; Conkunitzin-S1 is the first member of a new Kunitz-type neurotoxin family - Structural and functional characterization ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-02-17 _Entry.Accession_date 2005-02-18 _Entry.Last_release_date 2005-08-22 _Entry.Original_release_date 2005-08-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 M. Bayrhuber . . . 6506 2 V. Vijayan . . . 6506 3 M. Ferber . . . 6506 4 R. Graf . . . 6506 5 J. Korukottu . . . 6506 6 B. Olivera . . . 6506 7 H. Terlau . . . 6506 8 M. Zweckstetter . . . 6506 9 S. Becker . . . 6506 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6506 coupling_constants 1 6506 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 209 6506 '15N chemical shifts' 55 6506 '1H chemical shifts' 302 6506 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 . . 2005-08-22 2005-02-17 original author . 6506 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2CA7 'BMRB Entry Tracking System' 6506 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6506 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15833744 _Citation.Full_citation . _Citation.Title ; Conkunitzin-S1 Is the First Member of a New Kunitz-type Neurotoxin Family: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 280 _Citation.Journal_issue 25 _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 23766 _Citation.Page_last 23770 _Citation.Year 2005 _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 M. Bayrhuber . . . 6506 1 2 V. Vijayan . . . 6506 1 3 M. Ferber . . . 6506 1 4 R. Graf . . . 6506 1 5 J. Korukottu . . . 6506 1 6 J. Imperial . . . 6506 1 7 J. Garrett . E. . 6506 1 8 B. Olivera . M. . 6506 1 9 H. Terlau . . . 6506 1 10 M. Zweckstetter . . . 6506 1 11 S. Becker . . . 6506 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Kunitz-domain 6506 1 neurotoxin 6506 1 'potassium channel blocker' 6506 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Conkunitzin-S1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Conkunitzin-S1 _Assembly.Entry_ID 6506 _Assembly.ID 1 _Assembly.Name Conkunitzin-S1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6506 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Conkunitzin-S1 1 $Conkunitzin-S1 . . . native . . . . . 6506 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 7 7 SG . 1 . 1 CYS 57 57 SG . . . . . . . . . . 6506 1 2 disulfide single . 1 . 1 CYS 32 32 SG . 1 . 1 CYS 53 53 SG . . . . . . . . . . 6506 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1YL2 . . . . . . 6506 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Conkunitzin-S1 abbreviation 6506 1 Conkunitzin-S1 system 6506 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Conkunitzin-S1 _Entity.Sf_category entity _Entity.Sf_framecode Conkunitzin-S1 _Entity.Entry_ID 6506 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Conkunitzin-S1 _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 ; KDRPSLCDLPADSGSGTKAE KRIYYNSARKQCLRFDYTGQ GGNENNFRRTYDCQRTCLYT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2015-01-28 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 1Y62 . "A 2.4 Crystal Structure Of Conkunitzin-S1, A Novel Kunitz- Fold Cone Snail Neurotoxin." . . . . . 100.00 60 100.00 100.00 3.33e-35 . . . . 6506 1 2 no PDB 2CA7 . "Conkunitzin-S1 Is The First Member Of A New Kunitz-Type Neurotoxin Family- Structural And Functional Characterization" . . . . . 100.00 60 100.00 100.00 3.33e-35 . . . . 6506 1 3 no GB AHG24896 . "CONK1-lumitoxin [synthetic construct]" . . . . . 100.00 550 100.00 100.00 1.10e-35 . . . . 6506 1 4 no SP P0C1X2 . "RecName: Full=Kunitz-type conkunitzin-S1; Short=Conk-S1; Flags: Precursor [Conus striatus]" . . . . . 100.00 86 100.00 100.00 1.90e-35 . . . . 6506 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Conkunitzin-S1 abbreviation 6506 1 Conkunitzin-S1 common 6506 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 . LYS . 6506 1 2 . ASP . 6506 1 3 . ARG . 6506 1 4 . PRO . 6506 1 5 . SER . 6506 1 6 . LEU . 6506 1 7 . CYS . 6506 1 8 . ASP . 6506 1 9 . LEU . 6506 1 10 . PRO . 6506 1 11 . ALA . 6506 1 12 . ASP . 6506 1 13 . SER . 6506 1 14 . GLY . 6506 1 15 . SER . 6506 1 16 . GLY . 6506 1 17 . THR . 6506 1 18 . LYS . 6506 1 19 . ALA . 6506 1 20 . GLU . 6506 1 21 . LYS . 6506 1 22 . ARG . 6506 1 23 . ILE . 6506 1 24 . TYR . 6506 1 25 . TYR . 6506 1 26 . ASN . 6506 1 27 . SER . 6506 1 28 . ALA . 6506 1 29 . ARG . 6506 1 30 . LYS . 6506 1 31 . GLN . 6506 1 32 . CYS . 6506 1 33 . LEU . 6506 1 34 . ARG . 6506 1 35 . PHE . 6506 1 36 . ASP . 6506 1 37 . TYR . 6506 1 38 . THR . 6506 1 39 . GLY . 6506 1 40 . GLN . 6506 1 41 . GLY . 6506 1 42 . GLY . 6506 1 43 . ASN . 6506 1 44 . GLU . 6506 1 45 . ASN . 6506 1 46 . ASN . 6506 1 47 . PHE . 6506 1 48 . ARG . 6506 1 49 . ARG . 6506 1 50 . THR . 6506 1 51 . TYR . 6506 1 52 . ASP . 6506 1 53 . CYS . 6506 1 54 . GLN . 6506 1 55 . ARG . 6506 1 56 . THR . 6506 1 57 . CYS . 6506 1 58 . LEU . 6506 1 59 . TYR . 6506 1 60 . THR . 6506 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 . LYS 1 1 6506 1 . ASP 2 2 6506 1 . ARG 3 3 6506 1 . PRO 4 4 6506 1 . SER 5 5 6506 1 . LEU 6 6 6506 1 . CYS 7 7 6506 1 . ASP 8 8 6506 1 . LEU 9 9 6506 1 . PRO 10 10 6506 1 . ALA 11 11 6506 1 . ASP 12 12 6506 1 . SER 13 13 6506 1 . GLY 14 14 6506 1 . SER 15 15 6506 1 . GLY 16 16 6506 1 . THR 17 17 6506 1 . LYS 18 18 6506 1 . ALA 19 19 6506 1 . GLU 20 20 6506 1 . LYS 21 21 6506 1 . ARG 22 22 6506 1 . ILE 23 23 6506 1 . TYR 24 24 6506 1 . TYR 25 25 6506 1 . ASN 26 26 6506 1 . SER 27 27 6506 1 . ALA 28 28 6506 1 . ARG 29 29 6506 1 . LYS 30 30 6506 1 . GLN 31 31 6506 1 . CYS 32 32 6506 1 . LEU 33 33 6506 1 . ARG 34 34 6506 1 . PHE 35 35 6506 1 . ASP 36 36 6506 1 . TYR 37 37 6506 1 . THR 38 38 6506 1 . GLY 39 39 6506 1 . GLN 40 40 6506 1 . GLY 41 41 6506 1 . GLY 42 42 6506 1 . ASN 43 43 6506 1 . GLU 44 44 6506 1 . ASN 45 45 6506 1 . ASN 46 46 6506 1 . PHE 47 47 6506 1 . ARG 48 48 6506 1 . ARG 49 49 6506 1 . THR 50 50 6506 1 . TYR 51 51 6506 1 . ASP 52 52 6506 1 . CYS 53 53 6506 1 . GLN 54 54 6506 1 . ARG 55 55 6506 1 . THR 56 56 6506 1 . CYS 57 57 6506 1 . LEU 58 58 6506 1 . TYR 59 59 6506 1 . THR 60 60 6506 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 6506 _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 $Conkunitzin-S1 . 6493 organism . 'Conus striatus' 'striated cone' . . Eukaryota Metazoa Conus striatus . . . . . . . . . . . . . . . . . . . . . 6506 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 6506 _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 $Conkunitzin-S1 . 'recombinant technology' . 'Escherichia coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6506 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6506 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Conkunitzin-S1 '[U-15N; U-13C]' . . 1 $Conkunitzin-S1 . . 1 . . mM . . . . 6506 1 2 'sodium acetate buffer' . . . . . . . 100 . . mM . . . . 6506 1 3 H2O . . . . . . . 90 . . % . . . . 6506 1 4 D2O . . . . . . . 10 . . % . . . . 6506 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6506 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Conkunitzin-S1 [U-15N] . . 1 $Conkunitzin-S1 . . 0.5 . . mM . . . . 6506 2 2 'sodium acetate buffer' . . . . . . . 100 . . mM . . . . 6506 2 3 H2O . . . . . . . 90 . . % . . . . 6506 2 4 D2O . . . . . . . 10 . . % . . . . 6506 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6506 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Conkunitzin-S1 '[U-15N; U-13C]' . . 1 $Conkunitzin-S1 . . 0.5 . . mM . . . . 6506 3 2 'sodium acetate buffer' . . . . . . . 100 . . mM . . . . 6506 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 6506 _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 5.2 . pH 6506 1 temperature 305 . K 6506 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6506 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details 'Bruker BioSpin GmbH' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6506 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6506 _Software.ID 2 _Software.Name NMRPipe _Software.Version 97.027.12.56 _Software.Details 'Delaglio, F., Grzesiek, S., Vuister, G. W., Zhu, G., Pfeifer, J., and Bax, A.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6506 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 6506 _Software.ID 3 _Software.Name NMRDraw _Software.Version '2.3 Rev 2004.245.17.31' _Software.Details 'Delaglio, F., Grzesiek, S., Vuister, G. W., Zhu, G., Pfeifer, J., and Bax, A.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6506 3 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 6506 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.110 _Software.Details 'Goddard, T. D., Kneller, D. G' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6506 4 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 6506 _Software.ID 5 _Software.Name ARIA _Software.Version 2alpha _Software.Details 'Habeck, M., Rieping, W., Linge, J., and Nilges, M.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6506 5 stop_ save_ save_MARS _Software.Sf_category software _Software.Sf_framecode MARS _Software.Entry_ID 6506 _Software.ID 6 _Software.Name MARS _Software.Version 1.0 _Software.Details 'Jung, Y. S., and Zweckstetter, M.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6506 6 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6506 _Software.ID 7 _Software.Name CYANA _Software.Version 2.0.32 _Software.Details 'Herrmann, T., Guntert, P., and Wuthrich, K.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6506 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6506 _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_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6506 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 900 . . . 6506 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 6506 _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 . . . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6506 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6506 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.2514 . . . . . . . . . 6506 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6506 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.1013 . . . . . . . . . 6506 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6506 _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_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6506 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 LYS CB C 13 33.080 0.042 . 1 . . . . . . . . 6506 1 2 . 1 1 1 1 LYS CD C 13 29.158 0.03 . 1 . . . . . . . . 6506 1 3 . 1 1 1 1 LYS CE C 13 42.048 0.03 . 1 . . . . . . . . 6506 1 4 . 1 1 1 1 LYS CG C 13 23.873 0.03 . 1 . . . . . . . . 6506 1 5 . 1 1 1 1 LYS C C 13 172.311 0.03 . 1 . . . . . . . . 6506 1 6 . 1 1 1 1 LYS HA H 1 4.009 0.003 . 1 . . . . . . . . 6506 1 7 . 1 1 1 1 LYS HB2 H 1 1.901 0.003 . 2 . . . . . . . . 6506 1 8 . 1 1 1 1 LYS HD2 H 1 1.689 0.003 . 2 . . . . . . . . 6506 1 9 . 1 1 1 1 LYS HE2 H 1 2.991 0.003 . 2 . . . . . . . . 6506 1 10 . 1 1 1 1 LYS HG2 H 1 1.455 0.003 . 2 . . . . . . . . 6506 1 11 . 1 1 2 2 ASP CA C 13 54.432 0.03 . 1 . . . . . . . . 6506 1 12 . 1 1 2 2 ASP CB C 13 41.344 0.009 . 1 . . . . . . . . 6506 1 13 . 1 1 2 2 ASP C C 13 175.290 0.03 . 1 . . . . . . . . 6506 1 14 . 1 1 2 2 ASP H H 1 8.690 0.001 . 1 . . . . . . . . 6506 1 15 . 1 1 2 2 ASP HA H 1 4.651 0.003 . 1 . . . . . . . . 6506 1 16 . 1 1 2 2 ASP HB2 H 1 2.515 0.003 . 2 . . . . . . . . 6506 1 17 . 1 1 2 2 ASP HB3 H 1 2.694 0.003 . 2 . . . . . . . . 6506 1 18 . 1 1 2 2 ASP N N 15 123.473 0.057 . 1 . . . . . . . . 6506 1 19 . 1 1 3 3 ARG CA C 13 54.211 0.03 . 1 . . . . . . . . 6506 1 20 . 1 1 3 3 ARG CB C 13 30.490 0.03 . 1 . . . . . . . . 6506 1 21 . 1 1 3 3 ARG H H 1 8.454 0.001 . 1 . . . . . . . . 6506 1 22 . 1 1 3 3 ARG N N 15 123.151 0.005 . 1 . . . . . . . . 6506 1 23 . 1 1 4 4 PRO CA C 13 63.199 0.001 . 1 . . . . . . . . 6506 1 24 . 1 1 4 4 PRO CB C 13 32.121 0.018 . 1 . . . . . . . . 6506 1 25 . 1 1 4 4 PRO CD C 13 51.116 0.03 . 1 . . . . . . . . 6506 1 26 . 1 1 4 4 PRO CG C 13 27.753 0.03 . 1 . . . . . . . . 6506 1 27 . 1 1 4 4 PRO C C 13 178.002 0.03 . 1 . . . . . . . . 6506 1 28 . 1 1 4 4 PRO HA H 1 4.509 0.003 . 1 . . . . . . . . 6506 1 29 . 1 1 4 4 PRO HB2 H 1 2.431 0.001 . 2 . . . . . . . . 6506 1 30 . 1 1 4 4 PRO HB3 H 1 2.069 0.003 . 2 . . . . . . . . 6506 1 31 . 1 1 4 4 PRO HD2 H 1 3.950 0.004 . 2 . . . . . . . . 6506 1 32 . 1 1 4 4 PRO HD3 H 1 3.847 0.003 . 2 . . . . . . . . 6506 1 33 . 1 1 4 4 PRO HG2 H 1 2.166 0.003 . 2 . . . . . . . . 6506 1 34 . 1 1 4 4 PRO HG3 H 1 2.062 0.003 . 2 . . . . . . . . 6506 1 35 . 1 1 5 5 SER CA C 13 61.191 0.031 . 1 . . . . . . . . 6506 1 36 . 1 1 5 5 SER CB C 13 62.776 0.037 . 1 . . . . . . . . 6506 1 37 . 1 1 5 5 SER C C 13 177.273 0.03 . 1 . . . . . . . . 6506 1 38 . 1 1 5 5 SER H H 1 8.829 0.001 . 1 . . . . . . . . 6506 1 39 . 1 1 5 5 SER HA H 1 4.194 0.003 . 1 . . . . . . . . 6506 1 40 . 1 1 5 5 SER HB2 H 1 3.983 0.003 . 2 . . . . . . . . 6506 1 41 . 1 1 5 5 SER N N 15 120.366 0.138 . 1 . . . . . . . . 6506 1 42 . 1 1 6 6 LEU CA C 13 57.762 0.03 . 1 . . . . . . . . 6506 1 43 . 1 1 6 6 LEU CB C 13 40.582 0.023 . 1 . . . . . . . . 6506 1 44 . 1 1 6 6 LEU CD1 C 13 26.591 0.03 . 1 . . . . . . . . 6506 1 45 . 1 1 6 6 LEU C C 13 176.584 0.03 . 1 . . . . . . . . 6506 1 46 . 1 1 6 6 LEU H H 1 8.115 0.001 . 1 . . . . . . . . 6506 1 47 . 1 1 6 6 LEU HA H 1 4.102 0.003 . 1 . . . . . . . . 6506 1 48 . 1 1 6 6 LEU HB2 H 1 1.799 0.004 . 2 . . . . . . . . 6506 1 49 . 1 1 6 6 LEU HB3 H 1 1.438 0.001 . 2 . . . . . . . . 6506 1 50 . 1 1 6 6 LEU HD11 H 1 0.931 0.007 . 2 . . . . . . . . 6506 1 51 . 1 1 6 6 LEU HD12 H 1 0.931 0.007 . 2 . . . . . . . . 6506 1 52 . 1 1 6 6 LEU HD13 H 1 0.931 0.007 . 2 . . . . . . . . 6506 1 53 . 1 1 6 6 LEU HD21 H 1 0.800 0.003 . 2 . . . . . . . . 6506 1 54 . 1 1 6 6 LEU HD22 H 1 0.800 0.003 . 2 . . . . . . . . 6506 1 55 . 1 1 6 6 LEU HD23 H 1 0.800 0.003 . 2 . . . . . . . . 6506 1 56 . 1 1 6 6 LEU HG H 1 1.558 0.003 . 2 . . . . . . . . 6506 1 57 . 1 1 6 6 LEU N N 15 122.169 0.012 . 1 . . . . . . . . 6506 1 58 . 1 1 7 7 CYS CA C 13 57.260 0.050 . 1 . . . . . . . . 6506 1 59 . 1 1 7 7 CYS CB C 13 39.349 0.026 . 1 . . . . . . . . 6506 1 60 . 1 1 7 7 CYS C C 13 173.714 0.03 . 1 . . . . . . . . 6506 1 61 . 1 1 7 7 CYS H H 1 7.669 0.002 . 1 . . . . . . . . 6506 1 62 . 1 1 7 7 CYS HA H 1 4.292 0.003 . 1 . . . . . . . . 6506 1 63 . 1 1 7 7 CYS HB2 H 1 2.812 0.003 . 2 . . . . . . . . 6506 1 64 . 1 1 7 7 CYS HB3 H 1 3.104 0.003 . 2 . . . . . . . . 6506 1 65 . 1 1 7 7 CYS N N 15 116.543 0.003 . 1 . . . . . . . . 6506 1 66 . 1 1 8 8 ASP CA C 13 54.368 0.029 . 1 . . . . . . . . 6506 1 67 . 1 1 8 8 ASP CB C 13 41.901 0.013 . 1 . . . . . . . . 6506 1 68 . 1 1 8 8 ASP C C 13 177.020 0.03 . 1 . . . . . . . . 6506 1 69 . 1 1 8 8 ASP H H 1 7.582 0.003 . 1 . . . . . . . . 6506 1 70 . 1 1 8 8 ASP HA H 1 4.931 0.003 . 1 . . . . . . . . 6506 1 71 . 1 1 8 8 ASP HB2 H 1 2.590 0.003 . 2 . . . . . . . . 6506 1 72 . 1 1 8 8 ASP HB3 H 1 2.964 0.003 . 2 . . . . . . . . 6506 1 73 . 1 1 8 8 ASP N N 15 114.479 0.008 . 1 . . . . . . . . 6506 1 74 . 1 1 9 9 LEU CA C 13 53.388 0.03 . 1 . . . . . . . . 6506 1 75 . 1 1 9 9 LEU CB C 13 41.062 0.03 . 1 . . . . . . . . 6506 1 76 . 1 1 9 9 LEU H H 1 7.580 0.002 . 1 . . . . . . . . 6506 1 77 . 1 1 9 9 LEU N N 15 122.253 0.003 . 1 . . . . . . . . 6506 1 78 . 1 1 10 10 PRO CA C 13 61.764 0.011 . 1 . . . . . . . . 6506 1 79 . 1 1 10 10 PRO CB C 13 32.087 0.032 . 1 . . . . . . . . 6506 1 80 . 1 1 10 10 PRO CD C 13 49.756 0.03 . 1 . . . . . . . . 6506 1 81 . 1 1 10 10 PRO CG C 13 26.997 0.03 . 1 . . . . . . . . 6506 1 82 . 1 1 10 10 PRO C C 13 175.352 0.03 . 1 . . . . . . . . 6506 1 83 . 1 1 10 10 PRO HA H 1 4.516 0.003 . 1 . . . . . . . . 6506 1 84 . 1 1 10 10 PRO HB2 H 1 1.848 0.003 . 2 . . . . . . . . 6506 1 85 . 1 1 10 10 PRO HB3 H 1 2.220 0.004 . 2 . . . . . . . . 6506 1 86 . 1 1 10 10 PRO HD2 H 1 3.565 0.003 . 2 . . . . . . . . 6506 1 87 . 1 1 10 10 PRO HD3 H 1 3.787 0.003 . 2 . . . . . . . . 6506 1 88 . 1 1 10 10 PRO HG2 H 1 2.046 0.003 . 2 . . . . . . . . 6506 1 89 . 1 1 11 11 ALA CA C 13 52.088 0.010 . 1 . . . . . . . . 6506 1 90 . 1 1 11 11 ALA CB C 13 15.363 0.046 . 1 . . . . . . . . 6506 1 91 . 1 1 11 11 ALA C C 13 178.573 0.03 . 1 . . . . . . . . 6506 1 92 . 1 1 11 11 ALA H H 1 7.469 0.001 . 1 . . . . . . . . 6506 1 93 . 1 1 11 11 ALA HA H 1 3.555 0.003 . 1 . . . . . . . . 6506 1 94 . 1 1 11 11 ALA HB1 H 1 -0.401 0.003 . 1 . . . . . . . . 6506 1 95 . 1 1 11 11 ALA HB2 H 1 -0.401 0.003 . 1 . . . . . . . . 6506 1 96 . 1 1 11 11 ALA HB3 H 1 -0.401 0.003 . 1 . . . . . . . . 6506 1 97 . 1 1 11 11 ALA N N 15 120.824 0.005 . 1 . . . . . . . . 6506 1 98 . 1 1 12 12 ASP CA C 13 52.375 0.013 . 1 . . . . . . . . 6506 1 99 . 1 1 12 12 ASP CB C 13 43.863 0.005 . 1 . . . . . . . . 6506 1 100 . 1 1 12 12 ASP C C 13 176.480 0.03 . 1 . . . . . . . . 6506 1 101 . 1 1 12 12 ASP H H 1 7.676 0.002 . 1 . . . . . . . . 6506 1 102 . 1 1 12 12 ASP HA H 1 4.904 0.003 . 1 . . . . . . . . 6506 1 103 . 1 1 12 12 ASP HB2 H 1 2.302 0.003 . 2 . . . . . . . . 6506 1 104 . 1 1 12 12 ASP HB3 H 1 2.616 0.003 . 2 . . . . . . . . 6506 1 105 . 1 1 12 12 ASP N N 15 121.934 0.004 . 1 . . . . . . . . 6506 1 106 . 1 1 13 13 SER CA C 13 61.726 0.03 . 1 . . . . . . . . 6506 1 107 . 1 1 13 13 SER CB C 13 64.029 0.031 . 1 . . . . . . . . 6506 1 108 . 1 1 13 13 SER C C 13 175.398 0.03 . 1 . . . . . . . . 6506 1 109 . 1 1 13 13 SER H H 1 9.252 0.001 . 1 . . . . . . . . 6506 1 110 . 1 1 13 13 SER HA H 1 4.794 0.003 . 1 . . . . . . . . 6506 1 111 . 1 1 13 13 SER HB2 H 1 4.186 0.003 . 2 . . . . . . . . 6506 1 112 . 1 1 13 13 SER N N 15 121.765 0.011 . 1 . . . . . . . . 6506 1 113 . 1 1 14 14 GLY CA C 13 45.264 0.009 . 1 . . . . . . . . 6506 1 114 . 1 1 14 14 GLY C C 13 173.969 0.03 . 1 . . . . . . . . 6506 1 115 . 1 1 14 14 GLY H H 1 9.184 0.003 . 1 . . . . . . . . 6506 1 116 . 1 1 14 14 GLY HA2 H 1 3.844 0.003 . 2 . . . . . . . . 6506 1 117 . 1 1 14 14 GLY HA3 H 1 4.526 0.003 . 2 . . . . . . . . 6506 1 118 . 1 1 14 14 GLY N N 15 111.730 0.008 . 1 . . . . . . . . 6506 1 119 . 1 1 15 15 SER CA C 13 57.360 0.037 . 1 . . . . . . . . 6506 1 120 . 1 1 15 15 SER CB C 13 64.269 0.030 . 1 . . . . . . . . 6506 1 121 . 1 1 15 15 SER C C 13 175.079 0.03 . 1 . . . . . . . . 6506 1 122 . 1 1 15 15 SER H H 1 7.896 0.002 . 1 . . . . . . . . 6506 1 123 . 1 1 15 15 SER HA H 1 4.737 0.003 . 1 . . . . . . . . 6506 1 124 . 1 1 15 15 SER HB2 H 1 3.627 0.003 . 2 . . . . . . . . 6506 1 125 . 1 1 15 15 SER HB3 H 1 4.111 0.003 . 2 . . . . . . . . 6506 1 126 . 1 1 15 15 SER N N 15 113.228 0.005 . 1 . . . . . . . . 6506 1 127 . 1 1 16 16 GLY CA C 13 44.568 0.021 . 1 . . . . . . . . 6506 1 128 . 1 1 16 16 GLY C C 13 174.472 0.03 . 1 . . . . . . . . 6506 1 129 . 1 1 16 16 GLY H H 1 8.816 0.002 . 1 . . . . . . . . 6506 1 130 . 1 1 16 16 GLY HA2 H 1 3.598 0.003 . 2 . . . . . . . . 6506 1 131 . 1 1 16 16 GLY HA3 H 1 4.448 0.003 . 2 . . . . . . . . 6506 1 132 . 1 1 16 16 GLY N N 15 111.011 0.006 . 1 . . . . . . . . 6506 1 133 . 1 1 17 17 THR CA C 13 61.119 0.03 . 1 . . . . . . . . 6506 1 134 . 1 1 17 17 THR CB C 13 70.004 0.065 . 1 . . . . . . . . 6506 1 135 . 1 1 17 17 THR CG2 C 13 21.482 0.03 . 1 . . . . . . . . 6506 1 136 . 1 1 17 17 THR C C 13 174.870 0.03 . 1 . . . . . . . . 6506 1 137 . 1 1 17 17 THR H H 1 8.390 0.001 . 1 . . . . . . . . 6506 1 138 . 1 1 17 17 THR HA H 1 4.572 0.006 . 1 . . . . . . . . 6506 1 139 . 1 1 17 17 THR HB H 1 4.492 0.005 . 2 . . . . . . . . 6506 1 140 . 1 1 17 17 THR HG21 H 1 1.121 0.003 . 2 . . . . . . . . 6506 1 141 . 1 1 17 17 THR HG22 H 1 1.121 0.003 . 2 . . . . . . . . 6506 1 142 . 1 1 17 17 THR HG23 H 1 1.121 0.003 . 2 . . . . . . . . 6506 1 143 . 1 1 17 17 THR N N 15 107.262 0.004 . 1 . . . . . . . . 6506 1 144 . 1 1 18 18 LYS CA C 13 55.081 0.056 . 1 . . . . . . . . 6506 1 145 . 1 1 18 18 LYS CB C 13 33.763 0.009 . 1 . . . . . . . . 6506 1 146 . 1 1 18 18 LYS CD C 13 28.897 0.03 . 1 . . . . . . . . 6506 1 147 . 1 1 18 18 LYS CE C 13 42.288 0.03 . 1 . . . . . . . . 6506 1 148 . 1 1 18 18 LYS CG C 13 24.895 0.03 . 1 . . . . . . . . 6506 1 149 . 1 1 18 18 LYS C C 13 174.331 0.03 . 1 . . . . . . . . 6506 1 150 . 1 1 18 18 LYS H H 1 7.939 0.002 . 1 . . . . . . . . 6506 1 151 . 1 1 18 18 LYS HA H 1 4.493 0.003 . 1 . . . . . . . . 6506 1 152 . 1 1 18 18 LYS HB2 H 1 1.438 0.003 . 2 . . . . . . . . 6506 1 153 . 1 1 18 18 LYS HB3 H 1 1.789 0.003 . 2 . . . . . . . . 6506 1 154 . 1 1 18 18 LYS HD2 H 1 1.621 0.003 . 2 . . . . . . . . 6506 1 155 . 1 1 18 18 LYS HE2 H 1 2.953 0.003 . 2 . . . . . . . . 6506 1 156 . 1 1 18 18 LYS HG2 H 1 1.314 0.003 . 2 . . . . . . . . 6506 1 157 . 1 1 18 18 LYS N N 15 122.813 0.003 . 1 . . . . . . . . 6506 1 158 . 1 1 19 19 ALA CA C 13 52.286 0.025 . 1 . . . . . . . . 6506 1 159 . 1 1 19 19 ALA CB C 13 19.485 0.050 . 1 . . . . . . . . 6506 1 160 . 1 1 19 19 ALA C C 13 176.224 0.03 . 1 . . . . . . . . 6506 1 161 . 1 1 19 19 ALA H H 1 8.111 0.001 . 1 . . . . . . . . 6506 1 162 . 1 1 19 19 ALA HA H 1 4.497 0.003 . 1 . . . . . . . . 6506 1 163 . 1 1 19 19 ALA HB1 H 1 1.181 0.003 . 1 . . . . . . . . 6506 1 164 . 1 1 19 19 ALA HB2 H 1 1.181 0.003 . 1 . . . . . . . . 6506 1 165 . 1 1 19 19 ALA HB3 H 1 1.181 0.003 . 1 . . . . . . . . 6506 1 166 . 1 1 19 19 ALA N N 15 124.378 0.007 . 1 . . . . . . . . 6506 1 167 . 1 1 20 20 GLU CA C 13 54.586 0.037 . 1 . . . . . . . . 6506 1 168 . 1 1 20 20 GLU CB C 13 33.176 0.012 . 1 . . . . . . . . 6506 1 169 . 1 1 20 20 GLU CG C 13 36.159 0.03 . 1 . . . . . . . . 6506 1 170 . 1 1 20 20 GLU C C 13 174.985 0.03 . 1 . . . . . . . . 6506 1 171 . 1 1 20 20 GLU H H 1 8.683 0.002 . 1 . . . . . . . . 6506 1 172 . 1 1 20 20 GLU HA H 1 4.642 0.003 . 1 . . . . . . . . 6506 1 173 . 1 1 20 20 GLU HB2 H 1 1.982 0.006 . 2 . . . . . . . . 6506 1 174 . 1 1 20 20 GLU HB3 H 1 2.064 0.006 . 2 . . . . . . . . 6506 1 175 . 1 1 20 20 GLU HG2 H 1 2.070 0.001 . 2 . . . . . . . . 6506 1 176 . 1 1 20 20 GLU HG3 H 1 2.220 0.003 . 2 . . . . . . . . 6506 1 177 . 1 1 20 20 GLU N N 15 121.603 0.022 . 1 . . . . . . . . 6506 1 178 . 1 1 21 21 LYS CA C 13 55.460 0.043 . 1 . . . . . . . . 6506 1 179 . 1 1 21 21 LYS CB C 13 32.763 0.012 . 1 . . . . . . . . 6506 1 180 . 1 1 21 21 LYS CD C 13 28.762 0.03 . 1 . . . . . . . . 6506 1 181 . 1 1 21 21 LYS CE C 13 42.193 0.03 . 1 . . . . . . . . 6506 1 182 . 1 1 21 21 LYS CG C 13 24.578 0.03 . 1 . . . . . . . . 6506 1 183 . 1 1 21 21 LYS C C 13 177.006 0.03 . 1 . . . . . . . . 6506 1 184 . 1 1 21 21 LYS H H 1 8.690 0.001 . 1 . . . . . . . . 6506 1 185 . 1 1 21 21 LYS HA H 1 4.839 0.003 . 1 . . . . . . . . 6506 1 186 . 1 1 21 21 LYS HB2 H 1 1.915 0.003 . 2 . . . . . . . . 6506 1 187 . 1 1 21 21 LYS HB3 H 1 1.665 0.003 . 2 . . . . . . . . 6506 1 188 . 1 1 21 21 LYS HD2 H 1 1.701 0.003 . 2 . . . . . . . . 6506 1 189 . 1 1 21 21 LYS HD3 H 1 1.452 0.003 . 2 . . . . . . . . 6506 1 190 . 1 1 21 21 LYS HE2 H 1 2.910 0.003 . 2 . . . . . . . . 6506 1 191 . 1 1 21 21 LYS N N 15 122.447 0.015 . 1 . . . . . . . . 6506 1 192 . 1 1 22 22 ARG CA C 13 52.253 0.024 . 1 . . . . . . . . 6506 1 193 . 1 1 22 22 ARG CB C 13 34.978 0.009 . 1 . . . . . . . . 6506 1 194 . 1 1 22 22 ARG CD C 13 42.606 0.03 . 1 . . . . . . . . 6506 1 195 . 1 1 22 22 ARG CG C 13 29.554 0.03 . 1 . . . . . . . . 6506 1 196 . 1 1 22 22 ARG C C 13 173.035 0.03 . 1 . . . . . . . . 6506 1 197 . 1 1 22 22 ARG H H 1 8.527 0.003 . 1 . . . . . . . . 6506 1 198 . 1 1 22 22 ARG HA H 1 4.673 0.003 . 1 . . . . . . . . 6506 1 199 . 1 1 22 22 ARG HB2 H 1 0.822 0.003 . 2 . . . . . . . . 6506 1 200 . 1 1 22 22 ARG HB3 H 1 1.808 0.003 . 2 . . . . . . . . 6506 1 201 . 1 1 22 22 ARG HD2 H 1 2.875 0.003 . 2 . . . . . . . . 6506 1 202 . 1 1 22 22 ARG HD3 H 1 3.456 0.003 . 2 . . . . . . . . 6506 1 203 . 1 1 22 22 ARG HG2 H 1 1.216 0.003 . 2 . . . . . . . . 6506 1 204 . 1 1 22 22 ARG N N 15 125.387 0.007 . 1 . . . . . . . . 6506 1 205 . 1 1 23 23 ILE CA C 13 58.038 0.018 . 1 . . . . . . . . 6506 1 206 . 1 1 23 23 ILE CB C 13 40.023 0.026 . 1 . . . . . . . . 6506 1 207 . 1 1 23 23 ILE CG1 C 13 27.749 0.03 . 1 . . . . . . . . 6506 1 208 . 1 1 23 23 ILE CG2 C 13 20.592 0.03 . 1 . . . . . . . . 6506 1 209 . 1 1 23 23 ILE C C 13 174.732 0.03 . 1 . . . . . . . . 6506 1 210 . 1 1 23 23 ILE H H 1 8.881 0.002 . 1 . . . . . . . . 6506 1 211 . 1 1 23 23 ILE HA H 1 5.492 0.003 . 1 . . . . . . . . 6506 1 212 . 1 1 23 23 ILE HB H 1 1.738 0.003 . 2 . . . . . . . . 6506 1 213 . 1 1 23 23 ILE HD11 H 1 0.654 0.003 . 1 . . . . . . . . 6506 1 214 . 1 1 23 23 ILE HD12 H 1 0.654 0.003 . 1 . . . . . . . . 6506 1 215 . 1 1 23 23 ILE HD13 H 1 0.654 0.003 . 1 . . . . . . . . 6506 1 216 . 1 1 23 23 ILE HG12 H 1 1.125 0.003 . 2 . . . . . . . . 6506 1 217 . 1 1 23 23 ILE HG13 H 1 1.318 0.003 . 2 . . . . . . . . 6506 1 218 . 1 1 23 23 ILE HG21 H 1 0.923 0.003 . 1 . . . . . . . . 6506 1 219 . 1 1 23 23 ILE HG22 H 1 0.923 0.003 . 1 . . . . . . . . 6506 1 220 . 1 1 23 23 ILE HG23 H 1 0.923 0.003 . 1 . . . . . . . . 6506 1 221 . 1 1 23 23 ILE N N 15 120.316 0.008 . 1 . . . . . . . . 6506 1 222 . 1 1 24 24 TYR CA C 13 54.760 0.022 . 1 . . . . . . . . 6506 1 223 . 1 1 24 24 TYR CB C 13 41.202 0.009 . 1 . . . . . . . . 6506 1 224 . 1 1 24 24 TYR CD1 C 13 54.990 0.03 . 1 . . . . . . . . 6506 1 225 . 1 1 24 24 TYR C C 13 172.540 0.03 . 1 . . . . . . . . 6506 1 226 . 1 1 24 24 TYR H H 1 9.882 0.002 . 1 . . . . . . . . 6506 1 227 . 1 1 24 24 TYR HA H 1 5.244 0.003 . 1 . . . . . . . . 6506 1 228 . 1 1 24 24 TYR HB2 H 1 2.667 0.003 . 2 . . . . . . . . 6506 1 229 . 1 1 24 24 TYR HB3 H 1 2.714 0.003 . 2 . . . . . . . . 6506 1 230 . 1 1 24 24 TYR HD1 H 1 6.959 0.003 . 3 . . . . . . . . 6506 1 231 . 1 1 24 24 TYR HE1 H 1 6.653 0.003 . 3 . . . . . . . . 6506 1 232 . 1 1 24 24 TYR N N 15 126.812 0.006 . 1 . . . . . . . . 6506 1 233 . 1 1 25 25 TYR CA C 13 58.048 0.035 . 1 . . . . . . . . 6506 1 234 . 1 1 25 25 TYR CB C 13 39.656 0.013 . 1 . . . . . . . . 6506 1 235 . 1 1 25 25 TYR C C 13 173.477 0.03 . 1 . . . . . . . . 6506 1 236 . 1 1 25 25 TYR H H 1 10.385 0.002 . 1 . . . . . . . . 6506 1 237 . 1 1 25 25 TYR HA H 1 4.352 0.003 . 1 . . . . . . . . 6506 1 238 . 1 1 25 25 TYR HB2 H 1 3.237 0.003 . 2 . . . . . . . . 6506 1 239 . 1 1 25 25 TYR HB3 H 1 2.788 0.003 . 2 . . . . . . . . 6506 1 240 . 1 1 25 25 TYR N N 15 123.062 0.005 . 1 . . . . . . . . 6506 1 241 . 1 1 26 26 ASN CA C 13 51.612 0.019 . 1 . . . . . . . . 6506 1 242 . 1 1 26 26 ASN CB C 13 40.014 0.013 . 1 . . . . . . . . 6506 1 243 . 1 1 26 26 ASN C C 13 174.623 0.03 . 1 . . . . . . . . 6506 1 244 . 1 1 26 26 ASN H H 1 8.048 0.002 . 1 . . . . . . . . 6506 1 245 . 1 1 26 26 ASN HA H 1 4.585 0.003 . 1 . . . . . . . . 6506 1 246 . 1 1 26 26 ASN HB2 H 1 2.603 0.003 . 2 . . . . . . . . 6506 1 247 . 1 1 26 26 ASN HB3 H 1 1.967 0.003 . 2 . . . . . . . . 6506 1 248 . 1 1 26 26 ASN N N 15 126.650 0.007 . 1 . . . . . . . . 6506 1 249 . 1 1 27 27 SER CA C 13 60.626 0.090 . 1 . . . . . . . . 6506 1 250 . 1 1 27 27 SER CB C 13 63.008 0.073 . 1 . . . . . . . . 6506 1 251 . 1 1 27 27 SER C C 13 176.131 0.03 . 1 . . . . . . . . 6506 1 252 . 1 1 27 27 SER H H 1 8.429 0.003 . 1 . . . . . . . . 6506 1 253 . 1 1 27 27 SER HA H 1 3.827 0.004 . 1 . . . . . . . . 6506 1 254 . 1 1 27 27 SER HB2 H 1 4.082 0.003 . 2 . . . . . . . . 6506 1 255 . 1 1 27 27 SER N N 15 121.116 0.006 . 1 . . . . . . . . 6506 1 256 . 1 1 28 28 ALA CA C 13 54.788 0.011 . 1 . . . . . . . . 6506 1 257 . 1 1 28 28 ALA CB C 13 18.297 0.047 . 1 . . . . . . . . 6506 1 258 . 1 1 28 28 ALA C C 13 179.723 0.03 . 1 . . . . . . . . 6506 1 259 . 1 1 28 28 ALA H H 1 8.017 0.001 . 1 . . . . . . . . 6506 1 260 . 1 1 28 28 ALA HA H 1 4.201 0.003 . 1 . . . . . . . . 6506 1 261 . 1 1 28 28 ALA HB1 H 1 1.486 0.003 . 1 . . . . . . . . 6506 1 262 . 1 1 28 28 ALA HB2 H 1 1.486 0.003 . 1 . . . . . . . . 6506 1 263 . 1 1 28 28 ALA HB3 H 1 1.486 0.003 . 1 . . . . . . . . 6506 1 264 . 1 1 28 28 ALA N N 15 124.917 0.003 . 1 . . . . . . . . 6506 1 265 . 1 1 29 29 ARG CA C 13 55.533 0.029 . 1 . . . . . . . . 6506 1 266 . 1 1 29 29 ARG CB C 13 31.087 0.019 . 1 . . . . . . . . 6506 1 267 . 1 1 29 29 ARG CD C 13 43.232 0.03 . 1 . . . . . . . . 6506 1 268 . 1 1 29 29 ARG CG C 13 27.181 0.03 . 1 . . . . . . . . 6506 1 269 . 1 1 29 29 ARG C C 13 175.418 0.03 . 1 . . . . . . . . 6506 1 270 . 1 1 29 29 ARG H H 1 7.779 0.002 . 1 . . . . . . . . 6506 1 271 . 1 1 29 29 ARG HA H 1 4.112 0.003 . 1 . . . . . . . . 6506 1 272 . 1 1 29 29 ARG HB2 H 1 1.078 0.003 . 2 . . . . . . . . 6506 1 273 . 1 1 29 29 ARG HB3 H 1 1.923 0.003 . 2 . . . . . . . . 6506 1 274 . 1 1 29 29 ARG HD2 H 1 3.033 0.003 . 2 . . . . . . . . 6506 1 275 . 1 1 29 29 ARG HG2 H 1 1.539 0.003 . 2 . . . . . . . . 6506 1 276 . 1 1 29 29 ARG N N 15 114.463 0.002 . 1 . . . . . . . . 6506 1 277 . 1 1 30 30 LYS CA C 13 56.794 0.017 . 1 . . . . . . . . 6506 1 278 . 1 1 30 30 LYS CB C 13 29.253 0.003 . 1 . . . . . . . . 6506 1 279 . 1 1 30 30 LYS CD C 13 29.571 0.03 . 1 . . . . . . . . 6506 1 280 . 1 1 30 30 LYS CE C 13 42.523 0.03 . 1 . . . . . . . . 6506 1 281 . 1 1 30 30 LYS CG C 13 24.886 0.03 . 1 . . . . . . . . 6506 1 282 . 1 1 30 30 LYS C C 13 174.803 0.03 . 1 . . . . . . . . 6506 1 283 . 1 1 30 30 LYS H H 1 7.927 0.003 . 1 . . . . . . . . 6506 1 284 . 1 1 30 30 LYS HA H 1 3.677 0.003 . 1 . . . . . . . . 6506 1 285 . 1 1 30 30 LYS HB2 H 1 2.039 0.003 . 2 . . . . . . . . 6506 1 286 . 1 1 30 30 LYS HB3 H 1 1.814 0.003 . 2 . . . . . . . . 6506 1 287 . 1 1 30 30 LYS HD2 H 1 1.667 0.003 . 2 . . . . . . . . 6506 1 288 . 1 1 30 30 LYS HD3 H 1 1.701 0.003 . 2 . . . . . . . . 6506 1 289 . 1 1 30 30 LYS HE2 H 1 3.018 0.003 . 2 . . . . . . . . 6506 1 290 . 1 1 30 30 LYS HG2 H 1 1.380 0.003 . 2 . . . . . . . . 6506 1 291 . 1 1 30 30 LYS HG3 H 1 1.298 0.003 . 2 . . . . . . . . 6506 1 292 . 1 1 30 30 LYS N N 15 117.604 0.006 . 1 . . . . . . . . 6506 1 293 . 1 1 31 31 GLN CA C 13 54.072 0.026 . 1 . . . . . . . . 6506 1 294 . 1 1 31 31 GLN CB C 13 35.027 0.120 . 1 . . . . . . . . 6506 1 295 . 1 1 31 31 GLN CG C 13 33.758 0.03 . 1 . . . . . . . . 6506 1 296 . 1 1 31 31 GLN C C 13 174.118 0.03 . 1 . . . . . . . . 6506 1 297 . 1 1 31 31 GLN H H 1 6.800 0.003 . 1 . . . . . . . . 6506 1 298 . 1 1 31 31 GLN HA H 1 4.546 0.006 . 1 . . . . . . . . 6506 1 299 . 1 1 31 31 GLN HB2 H 1 1.378 0.001 . 2 . . . . . . . . 6506 1 300 . 1 1 31 31 GLN HB3 H 1 1.753 0.001 . 2 . . . . . . . . 6506 1 301 . 1 1 31 31 GLN HG2 H 1 2.246 0.001 . 2 . . . . . . . . 6506 1 302 . 1 1 31 31 GLN N N 15 111.927 0.009 . 1 . . . . . . . . 6506 1 303 . 1 1 32 32 CYS CA C 13 57.264 0.095 . 1 . . . . . . . . 6506 1 304 . 1 1 32 32 CYS CB C 13 44.627 0.005 . 1 . . . . . . . . 6506 1 305 . 1 1 32 32 CYS C C 13 173.556 0.03 . 1 . . . . . . . . 6506 1 306 . 1 1 32 32 CYS H H 1 8.674 0.001 . 1 . . . . . . . . 6506 1 307 . 1 1 32 32 CYS HA H 1 5.157 0.003 . 1 . . . . . . . . 6506 1 308 . 1 1 32 32 CYS HB2 H 1 3.096 0.003 . 2 . . . . . . . . 6506 1 309 . 1 1 32 32 CYS HB3 H 1 2.620 0.003 . 2 . . . . . . . . 6506 1 310 . 1 1 32 32 CYS N N 15 121.910 0.014 . 1 . . . . . . . . 6506 1 311 . 1 1 33 33 LEU CA C 13 53.319 0.034 . 1 . . . . . . . . 6506 1 312 . 1 1 33 33 LEU CB C 13 46.394 0.010 . 1 . . . . . . . . 6506 1 313 . 1 1 33 33 LEU CD1 C 13 22.887 0.03 . 1 . . . . . . . . 6506 1 314 . 1 1 33 33 LEU CG C 13 26.234 0.03 . 1 . . . . . . . . 6506 1 315 . 1 1 33 33 LEU C C 13 174.921 0.03 . 1 . . . . . . . . 6506 1 316 . 1 1 33 33 LEU H H 1 9.026 0.002 . 1 . . . . . . . . 6506 1 317 . 1 1 33 33 LEU HA H 1 4.768 0.003 . 1 . . . . . . . . 6506 1 318 . 1 1 33 33 LEU HB2 H 1 1.385 0.003 . 2 . . . . . . . . 6506 1 319 . 1 1 33 33 LEU HB3 H 1 1.667 0.003 . 2 . . . . . . . . 6506 1 320 . 1 1 33 33 LEU HD11 H 1 0.778 0.003 . 2 . . . . . . . . 6506 1 321 . 1 1 33 33 LEU HD12 H 1 0.778 0.003 . 2 . . . . . . . . 6506 1 322 . 1 1 33 33 LEU HD13 H 1 0.778 0.003 . 2 . . . . . . . . 6506 1 323 . 1 1 33 33 LEU HD21 H 1 0.821 0.003 . 2 . . . . . . . . 6506 1 324 . 1 1 33 33 LEU HD22 H 1 0.821 0.003 . 2 . . . . . . . . 6506 1 325 . 1 1 33 33 LEU HD23 H 1 0.821 0.003 . 2 . . . . . . . . 6506 1 326 . 1 1 33 33 LEU HG H 1 1.167 0.003 . 2 . . . . . . . . 6506 1 327 . 1 1 33 33 LEU N N 15 127.175 0.034 . 1 . . . . . . . . 6506 1 328 . 1 1 34 34 ARG CA C 13 55.951 0.008 . 1 . . . . . . . . 6506 1 329 . 1 1 34 34 ARG CB C 13 32.149 0.016 . 1 . . . . . . . . 6506 1 330 . 1 1 34 34 ARG CD C 13 43.994 0.03 . 1 . . . . . . . . 6506 1 331 . 1 1 34 34 ARG CG C 13 27.868 0.03 . 1 . . . . . . . . 6506 1 332 . 1 1 34 34 ARG C C 13 176.755 0.03 . 1 . . . . . . . . 6506 1 333 . 1 1 34 34 ARG H H 1 8.351 0.002 . 1 . . . . . . . . 6506 1 334 . 1 1 34 34 ARG HA H 1 5.436 0.003 . 1 . . . . . . . . 6506 1 335 . 1 1 34 34 ARG HB2 H 1 1.809 0.005 . 2 . . . . . . . . 6506 1 336 . 1 1 34 34 ARG HB3 H 1 1.885 0.002 . 2 . . . . . . . . 6506 1 337 . 1 1 34 34 ARG HD2 H 1 3.162 0.003 . 2 . . . . . . . . 6506 1 338 . 1 1 34 34 ARG HG2 H 1 1.671 0.003 . 2 . . . . . . . . 6506 1 339 . 1 1 34 34 ARG HG3 H 1 1.796 0.002 . 2 . . . . . . . . 6506 1 340 . 1 1 34 34 ARG N N 15 119.037 0.005 . 1 . . . . . . . . 6506 1 341 . 1 1 35 35 PHE CA C 13 55.927 0.003 . 1 . . . . . . . . 6506 1 342 . 1 1 35 35 PHE CB C 13 41.344 0.047 . 1 . . . . . . . . 6506 1 343 . 1 1 35 35 PHE C C 13 171.916 0.03 . 1 . . . . . . . . 6506 1 344 . 1 1 35 35 PHE H H 1 9.497 0.002 . 1 . . . . . . . . 6506 1 345 . 1 1 35 35 PHE HA H 1 4.947 0.003 . 1 . . . . . . . . 6506 1 346 . 1 1 35 35 PHE HB2 H 1 3.103 0.003 . 2 . . . . . . . . 6506 1 347 . 1 1 35 35 PHE HB3 H 1 2.992 0.003 . 2 . . . . . . . . 6506 1 348 . 1 1 35 35 PHE HD1 H 1 7.104 0.003 . 3 . . . . . . . . 6506 1 349 . 1 1 35 35 PHE HE1 H 1 7.157 0.003 . 3 . . . . . . . . 6506 1 350 . 1 1 35 35 PHE N N 15 121.396 0.006 . 1 . . . . . . . . 6506 1 351 . 1 1 36 36 ASP CA C 13 54.108 0.045 . 1 . . . . . . . . 6506 1 352 . 1 1 36 36 ASP CB C 13 41.241 0.008 . 1 . . . . . . . . 6506 1 353 . 1 1 36 36 ASP C C 13 173.714 0.03 . 1 . . . . . . . . 6506 1 354 . 1 1 36 36 ASP H H 1 8.359 0.001 . 1 . . . . . . . . 6506 1 355 . 1 1 36 36 ASP HA H 1 4.843 0.003 . 1 . . . . . . . . 6506 1 356 . 1 1 36 36 ASP HB2 H 1 2.580 0.003 . 2 . . . . . . . . 6506 1 357 . 1 1 36 36 ASP HB3 H 1 2.410 0.002 . 2 . . . . . . . . 6506 1 358 . 1 1 36 36 ASP N N 15 120.047 0.048 . 1 . . . . . . . . 6506 1 359 . 1 1 37 37 TYR CA C 13 55.304 0.046 . 1 . . . . . . . . 6506 1 360 . 1 1 37 37 TYR CB C 13 41.800 0.013 . 1 . . . . . . . . 6506 1 361 . 1 1 37 37 TYR C C 13 175.382 0.03 . 1 . . . . . . . . 6506 1 362 . 1 1 37 37 TYR H H 1 8.837 0.002 . 1 . . . . . . . . 6506 1 363 . 1 1 37 37 TYR HA H 1 4.976 0.001 . 1 . . . . . . . . 6506 1 364 . 1 1 37 37 TYR HB2 H 1 2.297 0.003 . 2 . . . . . . . . 6506 1 365 . 1 1 37 37 TYR HB3 H 1 2.401 0.001 . 2 . . . . . . . . 6506 1 366 . 1 1 37 37 TYR N N 15 124.067 0.004 . 1 . . . . . . . . 6506 1 367 . 1 1 38 38 THR CA C 13 58.747 0.03 . 1 . . . . . . . . 6506 1 368 . 1 1 38 38 THR CB C 13 63.914 0.030 . 1 . . . . . . . . 6506 1 369 . 1 1 38 38 THR C C 13 175.226 0.03 . 1 . . . . . . . . 6506 1 370 . 1 1 38 38 THR H H 1 7.911 0.002 . 1 . . . . . . . . 6506 1 371 . 1 1 38 38 THR HA H 1 4.435 0.003 . 1 . . . . . . . . 6506 1 372 . 1 1 38 38 THR HB H 1 3.894 0.003 . 2 . . . . . . . . 6506 1 373 . 1 1 38 38 THR N N 15 114.714 0.005 . 1 . . . . . . . . 6506 1 374 . 1 1 39 39 GLY CA C 13 45.724 0.018 . 1 . . . . . . . . 6506 1 375 . 1 1 39 39 GLY C C 13 172.504 0.03 . 1 . . . . . . . . 6506 1 376 . 1 1 39 39 GLY HA2 H 1 4.192 0.003 . 2 . . . . . . . . 6506 1 377 . 1 1 39 39 GLY HA3 H 1 3.337 0.003 . 2 . . . . . . . . 6506 1 378 . 1 1 40 40 GLN CA C 13 54.741 0.014 . 1 . . . . . . . . 6506 1 379 . 1 1 40 40 GLN CB C 13 32.600 0.212 . 1 . . . . . . . . 6506 1 380 . 1 1 40 40 GLN CG C 13 33.735 0.03 . 1 . . . . . . . . 6506 1 381 . 1 1 40 40 GLN C C 13 175.264 0.03 . 1 . . . . . . . . 6506 1 382 . 1 1 40 40 GLN H H 1 6.647 0.003 . 1 . . . . . . . . 6506 1 383 . 1 1 40 40 GLN HA H 1 4.577 0.003 . 1 . . . . . . . . 6506 1 384 . 1 1 40 40 GLN HB2 H 1 1.696 0.002 . 2 . . . . . . . . 6506 1 385 . 1 1 40 40 GLN HB3 H 1 1.845 0.003 . 2 . . . . . . . . 6506 1 386 . 1 1 40 40 GLN HG2 H 1 2.187 0.003 . 2 . . . . . . . . 6506 1 387 . 1 1 40 40 GLN N N 15 116.234 0.018 . 1 . . . . . . . . 6506 1 388 . 1 1 41 41 GLY CA C 13 45.085 0.019 . 1 . . . . . . . . 6506 1 389 . 1 1 41 41 GLY C C 13 175.797 0.03 . 1 . . . . . . . . 6506 1 390 . 1 1 41 41 GLY H H 1 8.943 0.001 . 1 . . . . . . . . 6506 1 391 . 1 1 41 41 GLY HA2 H 1 4.182 0.003 . 2 . . . . . . . . 6506 1 392 . 1 1 41 41 GLY HA3 H 1 3.906 0.003 . 2 . . . . . . . . 6506 1 393 . 1 1 41 41 GLY N N 15 109.417 0.006 . 1 . . . . . . . . 6506 1 394 . 1 1 42 42 GLY CA C 13 43.803 0.002 . 1 . . . . . . . . 6506 1 395 . 1 1 42 42 GLY C C 13 172.996 0.03 . 1 . . . . . . . . 6506 1 396 . 1 1 42 42 GLY H H 1 9.292 0.001 . 1 . . . . . . . . 6506 1 397 . 1 1 42 42 GLY HA2 H 1 4.516 0.003 . 2 . . . . . . . . 6506 1 398 . 1 1 42 42 GLY HA3 H 1 3.711 0.003 . 2 . . . . . . . . 6506 1 399 . 1 1 42 42 GLY N N 15 112.607 0.008 . 1 . . . . . . . . 6506 1 400 . 1 1 43 43 ASN CA C 13 51.708 0.030 . 1 . . . . . . . . 6506 1 401 . 1 1 43 43 ASN CB C 13 40.620 0.014 . 1 . . . . . . . . 6506 1 402 . 1 1 43 43 ASN C C 13 175.253 0.03 . 1 . . . . . . . . 6506 1 403 . 1 1 43 43 ASN H H 1 9.210 0.001 . 1 . . . . . . . . 6506 1 404 . 1 1 43 43 ASN HA H 1 4.927 0.003 . 1 . . . . . . . . 6506 1 405 . 1 1 43 43 ASN HB2 H 1 3.185 0.003 . 2 . . . . . . . . 6506 1 406 . 1 1 43 43 ASN HB3 H 1 2.910 0.003 . 2 . . . . . . . . 6506 1 407 . 1 1 43 43 ASN N N 15 119.403 0.004 . 1 . . . . . . . . 6506 1 408 . 1 1 44 44 GLU CA C 13 58.274 0.028 . 1 . . . . . . . . 6506 1 409 . 1 1 44 44 GLU CB C 13 30.696 0.003 . 1 . . . . . . . . 6506 1 410 . 1 1 44 44 GLU CG C 13 37.380 0.03 . 1 . . . . . . . . 6506 1 411 . 1 1 44 44 GLU C C 13 176.940 0.03 . 1 . . . . . . . . 6506 1 412 . 1 1 44 44 GLU H H 1 8.289 0.003 . 1 . . . . . . . . 6506 1 413 . 1 1 44 44 GLU HA H 1 4.039 0.003 . 1 . . . . . . . . 6506 1 414 . 1 1 44 44 GLU HB2 H 1 1.750 0.003 . 2 . . . . . . . . 6506 1 415 . 1 1 44 44 GLU HB3 H 1 2.188 0.003 . 2 . . . . . . . . 6506 1 416 . 1 1 44 44 GLU HG2 H 1 2.339 0.001 . 2 . . . . . . . . 6506 1 417 . 1 1 44 44 GLU N N 15 112.749 0.010 . 1 . . . . . . . . 6506 1 418 . 1 1 45 45 ASN CA C 13 50.762 0.027 . 1 . . . . . . . . 6506 1 419 . 1 1 45 45 ASN CB C 13 34.877 0.008 . 1 . . . . . . . . 6506 1 420 . 1 1 45 45 ASN C C 13 173.938 0.03 . 1 . . . . . . . . 6506 1 421 . 1 1 45 45 ASN H H 1 8.303 0.002 . 1 . . . . . . . . 6506 1 422 . 1 1 45 45 ASN HA H 1 4.652 0.003 . 1 . . . . . . . . 6506 1 423 . 1 1 45 45 ASN HB2 H 1 3.159 0.003 . 2 . . . . . . . . 6506 1 424 . 1 1 45 45 ASN HB3 H 1 2.902 0.003 . 2 . . . . . . . . 6506 1 425 . 1 1 45 45 ASN N N 15 121.075 0.006 . 1 . . . . . . . . 6506 1 426 . 1 1 46 46 ASN CA C 13 53.459 0.024 . 1 . . . . . . . . 6506 1 427 . 1 1 46 46 ASN CB C 13 38.976 0.023 . 1 . . . . . . . . 6506 1 428 . 1 1 46 46 ASN C C 13 173.714 0.03 . 1 . . . . . . . . 6506 1 429 . 1 1 46 46 ASN H H 1 6.547 0.003 . 1 . . . . . . . . 6506 1 430 . 1 1 46 46 ASN HA H 1 4.740 0.003 . 1 . . . . . . . . 6506 1 431 . 1 1 46 46 ASN HB2 H 1 2.453 0.003 . 2 . . . . . . . . 6506 1 432 . 1 1 46 46 ASN HB3 H 1 2.578 0.004 . 2 . . . . . . . . 6506 1 433 . 1 1 46 46 ASN N N 15 118.242 0.008 . 1 . . . . . . . . 6506 1 434 . 1 1 47 47 PHE CA C 13 55.726 0.021 . 1 . . . . . . . . 6506 1 435 . 1 1 47 47 PHE CB C 13 42.353 0.006 . 1 . . . . . . . . 6506 1 436 . 1 1 47 47 PHE C C 13 175.525 0.03 . 1 . . . . . . . . 6506 1 437 . 1 1 47 47 PHE H H 1 10.039 0.002 . 1 . . . . . . . . 6506 1 438 . 1 1 47 47 PHE HA H 1 4.947 0.003 . 1 . . . . . . . . 6506 1 439 . 1 1 47 47 PHE HB2 H 1 3.265 0.003 . 2 . . . . . . . . 6506 1 440 . 1 1 47 47 PHE HB3 H 1 2.593 0.003 . 2 . . . . . . . . 6506 1 441 . 1 1 47 47 PHE HD1 H 1 7.265 0.003 . 3 . . . . . . . . 6506 1 442 . 1 1 47 47 PHE HE1 H 1 7.563 0.003 . 3 . . . . . . . . 6506 1 443 . 1 1 47 47 PHE N N 15 123.588 0.004 . 1 . . . . . . . . 6506 1 444 . 1 1 48 48 ARG CA C 13 57.622 0.052 . 1 . . . . . . . . 6506 1 445 . 1 1 48 48 ARG CB C 13 31.162 0.019 . 1 . . . . . . . . 6506 1 446 . 1 1 48 48 ARG CD C 13 43.185 0.03 . 1 . . . . . . . . 6506 1 447 . 1 1 48 48 ARG CG C 13 28.627 0.03 . 1 . . . . . . . . 6506 1 448 . 1 1 48 48 ARG C C 13 176.771 0.03 . 1 . . . . . . . . 6506 1 449 . 1 1 48 48 ARG H H 1 9.466 0.002 . 1 . . . . . . . . 6506 1 450 . 1 1 48 48 ARG HA H 1 4.396 0.003 . 1 . . . . . . . . 6506 1 451 . 1 1 48 48 ARG HB2 H 1 2.042 0.003 . 2 . . . . . . . . 6506 1 452 . 1 1 48 48 ARG HB3 H 1 1.819 0.009 . 2 . . . . . . . . 6506 1 453 . 1 1 48 48 ARG HD2 H 1 3.224 0.003 . 2 . . . . . . . . 6506 1 454 . 1 1 48 48 ARG HG2 H 1 1.813 0.005 . 2 . . . . . . . . 6506 1 455 . 1 1 48 48 ARG HG3 H 1 1.590 0.004 . 2 . . . . . . . . 6506 1 456 . 1 1 48 48 ARG N N 15 119.221 0.004 . 1 . . . . . . . . 6506 1 457 . 1 1 49 49 ARG CA C 13 53.942 0.024 . 1 . . . . . . . . 6506 1 458 . 1 1 49 49 ARG CB C 13 33.507 0.021 . 1 . . . . . . . . 6506 1 459 . 1 1 49 49 ARG CG C 13 26.809 0.03 . 1 . . . . . . . . 6506 1 460 . 1 1 49 49 ARG H H 1 7.498 0.002 . 1 . . . . . . . . 6506 1 461 . 1 1 49 49 ARG HA H 1 4.886 0.003 . 1 . . . . . . . . 6506 1 462 . 1 1 49 49 ARG HB2 H 1 2.076 0.003 . 2 . . . . . . . . 6506 1 463 . 1 1 49 49 ARG HB3 H 1 1.910 0.003 . 2 . . . . . . . . 6506 1 464 . 1 1 49 49 ARG HD2 H 1 3.307 0.003 . 2 . . . . . . . . 6506 1 465 . 1 1 49 49 ARG HG2 H 1 1.786 0.003 . 2 . . . . . . . . 6506 1 466 . 1 1 49 49 ARG HG3 H 1 1.600 0.003 . 2 . . . . . . . . 6506 1 467 . 1 1 49 49 ARG N N 15 113.085 0.005 . 1 . . . . . . . . 6506 1 468 . 1 1 50 50 THR H H 1 9.263 0.002 . 1 . . . . . . . . 6506 1 469 . 1 1 50 50 THR N N 15 122.046 0.007 . 1 . . . . . . . . 6506 1 470 . 1 1 51 51 TYR CA C 13 60.984 0.230 . 1 . . . . . . . . 6506 1 471 . 1 1 51 51 TYR CB C 13 38.922 0.025 . 1 . . . . . . . . 6506 1 472 . 1 1 51 51 TYR C C 13 176.579 0.03 . 1 . . . . . . . . 6506 1 473 . 1 1 51 51 TYR HA H 1 4.280 0.004 . 1 . . . . . . . . 6506 1 474 . 1 1 51 51 TYR HB2 H 1 2.562 0.001 . 2 . . . . . . . . 6506 1 475 . 1 1 51 51 TYR HB3 H 1 3.272 0.003 . 2 . . . . . . . . 6506 1 476 . 1 1 51 51 TYR HD1 H 1 7.134 0.003 . 3 . . . . . . . . 6506 1 477 . 1 1 51 51 TYR HE1 H 1 6.831 0.003 . 3 . . . . . . . . 6506 1 478 . 1 1 52 52 ASP CA C 13 57.161 0.039 . 1 . . . . . . . . 6506 1 479 . 1 1 52 52 ASP CB C 13 41.122 0.004 . 1 . . . . . . . . 6506 1 480 . 1 1 52 52 ASP C C 13 177.257 0.03 . 1 . . . . . . . . 6506 1 481 . 1 1 52 52 ASP H H 1 6.640 0.004 . 1 . . . . . . . . 6506 1 482 . 1 1 52 52 ASP HA H 1 4.249 0.003 . 1 . . . . . . . . 6506 1 483 . 1 1 52 52 ASP HB2 H 1 3.106 0.003 . 2 . . . . . . . . 6506 1 484 . 1 1 52 52 ASP HB3 H 1 2.839 0.003 . 2 . . . . . . . . 6506 1 485 . 1 1 52 52 ASP N N 15 115.867 0.010 . 1 . . . . . . . . 6506 1 486 . 1 1 53 53 CYS CA C 13 58.631 0.041 . 1 . . . . . . . . 6506 1 487 . 1 1 53 53 CYS CB C 13 44.619 0.004 . 1 . . . . . . . . 6506 1 488 . 1 1 53 53 CYS C C 13 175.009 0.03 . 1 . . . . . . . . 6506 1 489 . 1 1 53 53 CYS H H 1 6.730 0.003 . 1 . . . . . . . . 6506 1 490 . 1 1 53 53 CYS HA H 1 1.885 0.001 . 1 . . . . . . . . 6506 1 491 . 1 1 53 53 CYS HB2 H 1 2.535 0.003 . 2 . . . . . . . . 6506 1 492 . 1 1 53 53 CYS HB3 H 1 2.962 0.003 . 2 . . . . . . . . 6506 1 493 . 1 1 53 53 CYS N N 15 120.799 0.002 . 1 . . . . . . . . 6506 1 494 . 1 1 54 54 GLN CA C 13 58.508 0.005 . 1 . . . . . . . . 6506 1 495 . 1 1 54 54 GLN CB C 13 27.764 0.035 . 1 . . . . . . . . 6506 1 496 . 1 1 54 54 GLN CG C 13 34.735 0.03 . 1 . . . . . . . . 6506 1 497 . 1 1 54 54 GLN C C 13 178.023 0.03 . 1 . . . . . . . . 6506 1 498 . 1 1 54 54 GLN H H 1 8.355 0.002 . 1 . . . . . . . . 6506 1 499 . 1 1 54 54 GLN HA H 1 3.565 0.003 . 1 . . . . . . . . 6506 1 500 . 1 1 54 54 GLN HB2 H 1 2.126 0.002 . 2 . . . . . . . . 6506 1 501 . 1 1 54 54 GLN HB3 H 1 1.765 0.001 . 2 . . . . . . . . 6506 1 502 . 1 1 54 54 GLN HG2 H 1 2.042 0.003 . 2 . . . . . . . . 6506 1 503 . 1 1 54 54 GLN HG3 H 1 2.501 0.002 . 2 . . . . . . . . 6506 1 504 . 1 1 54 54 GLN N N 15 120.571 0.004 . 1 . . . . . . . . 6506 1 505 . 1 1 55 55 ARG CA C 13 58.106 0.017 . 1 . . . . . . . . 6506 1 506 . 1 1 55 55 ARG CB C 13 29.495 0.026 . 1 . . . . . . . . 6506 1 507 . 1 1 55 55 ARG CD C 13 43.064 0.03 . 1 . . . . . . . . 6506 1 508 . 1 1 55 55 ARG CG C 13 26.660 0.03 . 1 . . . . . . . . 6506 1 509 . 1 1 55 55 ARG C C 13 176.856 0.03 . 1 . . . . . . . . 6506 1 510 . 1 1 55 55 ARG H H 1 8.098 0.002 . 1 . . . . . . . . 6506 1 511 . 1 1 55 55 ARG HA H 1 3.898 0.003 . 1 . . . . . . . . 6506 1 512 . 1 1 55 55 ARG HB2 H 1 1.578 0.003 . 2 . . . . . . . . 6506 1 513 . 1 1 55 55 ARG HD2 H 1 3.019 0.003 . 2 . . . . . . . . 6506 1 514 . 1 1 55 55 ARG HD3 H 1 2.901 0.003 . 2 . . . . . . . . 6506 1 515 . 1 1 55 55 ARG HG2 H 1 1.432 0.003 . 2 . . . . . . . . 6506 1 516 . 1 1 55 55 ARG N N 15 117.371 0.005 . 1 . . . . . . . . 6506 1 517 . 1 1 56 56 THR CA C 13 66.062 0.057 . 1 . . . . . . . . 6506 1 518 . 1 1 56 56 THR CB C 13 69.047 0.055 . 1 . . . . . . . . 6506 1 519 . 1 1 56 56 THR CG2 C 13 22.118 0.03 . 1 . . . . . . . . 6506 1 520 . 1 1 56 56 THR C C 13 175.235 0.03 . 1 . . . . . . . . 6506 1 521 . 1 1 56 56 THR H H 1 7.140 0.003 . 1 . . . . . . . . 6506 1 522 . 1 1 56 56 THR HA H 1 3.992 0.003 . 1 . . . . . . . . 6506 1 523 . 1 1 56 56 THR HB H 1 3.893 0.003 . 2 . . . . . . . . 6506 1 524 . 1 1 56 56 THR HG21 H 1 1.377 0.001 . 2 . . . . . . . . 6506 1 525 . 1 1 56 56 THR HG22 H 1 1.377 0.001 . 2 . . . . . . . . 6506 1 526 . 1 1 56 56 THR HG23 H 1 1.377 0.001 . 2 . . . . . . . . 6506 1 527 . 1 1 56 56 THR N N 15 112.797 0.015 . 1 . . . . . . . . 6506 1 528 . 1 1 57 57 CYS CA C 13 54.328 0.047 . 1 . . . . . . . . 6506 1 529 . 1 1 57 57 CYS CB C 13 42.393 0.012 . 1 . . . . . . . . 6506 1 530 . 1 1 57 57 CYS C C 13 173.311 0.03 . 1 . . . . . . . . 6506 1 531 . 1 1 57 57 CYS H H 1 7.553 0.002 . 1 . . . . . . . . 6506 1 532 . 1 1 57 57 CYS HA H 1 4.633 0.003 . 1 . . . . . . . . 6506 1 533 . 1 1 57 57 CYS HB2 H 1 1.672 0.003 . 2 . . . . . . . . 6506 1 534 . 1 1 57 57 CYS HB3 H 1 1.363 0.003 . 2 . . . . . . . . 6506 1 535 . 1 1 57 57 CYS N N 15 112.636 0.006 . 1 . . . . . . . . 6506 1 536 . 1 1 58 58 LEU CA C 13 56.270 0.03 . 1 . . . . . . . . 6506 1 537 . 1 1 58 58 LEU CB C 13 44.237 0.006 . 1 . . . . . . . . 6506 1 538 . 1 1 58 58 LEU CD1 C 13 25.252 0.03 . 1 . . . . . . . . 6506 1 539 . 1 1 58 58 LEU CG C 13 27.320 0.03 . 1 . . . . . . . . 6506 1 540 . 1 1 58 58 LEU C C 13 176.548 0.03 . 1 . . . . . . . . 6506 1 541 . 1 1 58 58 LEU H H 1 7.522 0.002 . 1 . . . . . . . . 6506 1 542 . 1 1 58 58 LEU HA H 1 4.257 0.003 . 1 . . . . . . . . 6506 1 543 . 1 1 58 58 LEU HB2 H 1 1.206 0.003 . 2 . . . . . . . . 6506 1 544 . 1 1 58 58 LEU HB3 H 1 1.525 0.002 . 2 . . . . . . . . 6506 1 545 . 1 1 58 58 LEU HD11 H 1 0.867 0.003 . 2 . . . . . . . . 6506 1 546 . 1 1 58 58 LEU HD12 H 1 0.867 0.003 . 2 . . . . . . . . 6506 1 547 . 1 1 58 58 LEU HD13 H 1 0.867 0.003 . 2 . . . . . . . . 6506 1 548 . 1 1 58 58 LEU HD21 H 1 0.739 0.003 . 2 . . . . . . . . 6506 1 549 . 1 1 58 58 LEU HD22 H 1 0.739 0.003 . 2 . . . . . . . . 6506 1 550 . 1 1 58 58 LEU HD23 H 1 0.739 0.003 . 2 . . . . . . . . 6506 1 551 . 1 1 58 58 LEU HG H 1 1.176 0.003 . 2 . . . . . . . . 6506 1 552 . 1 1 58 58 LEU N N 15 120.701 0.003 . 1 . . . . . . . . 6506 1 553 . 1 1 59 59 TYR CA C 13 56.469 0.040 . 1 . . . . . . . . 6506 1 554 . 1 1 59 59 TYR CB C 13 37.679 0.025 . 1 . . . . . . . . 6506 1 555 . 1 1 59 59 TYR C C 13 175.127 0.03 . 1 . . . . . . . . 6506 1 556 . 1 1 59 59 TYR H H 1 7.745 0.002 . 1 . . . . . . . . 6506 1 557 . 1 1 59 59 TYR HA H 1 4.744 0.003 . 1 . . . . . . . . 6506 1 558 . 1 1 59 59 TYR HB2 H 1 3.167 0.003 . 2 . . . . . . . . 6506 1 559 . 1 1 59 59 TYR HB3 H 1 2.822 0.003 . 2 . . . . . . . . 6506 1 560 . 1 1 59 59 TYR HD1 H 1 6.982 0.003 . 3 . . . . . . . . 6506 1 561 . 1 1 59 59 TYR HE1 H 1 6.745 0.003 . 3 . . . . . . . . 6506 1 562 . 1 1 59 59 TYR N N 15 120.378 0.006 . 1 . . . . . . . . 6506 1 563 . 1 1 60 60 THR CA C 13 62.782 0.03 . 1 . . . . . . . . 6506 1 564 . 1 1 60 60 THR CB C 13 70.624 0.03 . 1 . . . . . . . . 6506 1 565 . 1 1 60 60 THR H H 1 7.486 0.001 . 1 . . . . . . . . 6506 1 566 . 1 1 60 60 THR N N 15 118.585 0.006 . 1 . . . . . . . . 6506 1 stop_ save_