data_15372 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15372 _Entry.Title ; Solution Structure of the Tick Carboxypeptidase Inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-10 _Entry.Accession_date 2007-07-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 David Pantoja-Uceda . . . 15372 2 'Francisco J' Blanco . . . 15372 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Spanish National Cancer Research Centre' . 15372 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15372 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 258 15372 '15N chemical shifts' 81 15372 '1H chemical shifts' 454 15372 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-03 2007-07-10 update BMRB 'complete entry citation' 15372 1 . . 2008-06-25 2007-07-10 original author 'original release' 15372 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15372 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18558717 _Citation.Full_citation . _Citation.Title ; The NMR Structure and Dynamics of the Two-Domain Tick Carboxypeptidase Inhibitor Reveal Flexibility in Its Free Form and Stiffness upon Binding to Human Carboxypeptidase B ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 27 _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 7066 _Citation.Page_last 7078 _Citation.Year 2008 _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 David Pantoja-Uceda . . . 15372 1 2 Joan Arolas . . . 15372 1 3 Pascal Garcia . . . 15372 1 4 Eva Lopez-Hernandez . . . 15372 1 5 Daniel Padro . . . 15372 1 6 Francesc Aviles . . . 15372 1 7 'Francisco J' Blanco . . . 15372 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15372 _Assembly.ID 1 _Assembly.Name 'TCI monomer' _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 . _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 'subnunit 1' 1 $TCI A . yes native no no . . . 15372 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 'subnunit 1' 1 CYS 3 3 SG . 1 'subnunit 1' 1 CYS 31 31 SG . . . . . . . . . . 15372 1 2 disulfide single . 1 'subnunit 1' 1 CYS 10 10 SG . 1 'subnunit 1' 1 CYS 27 27 SG . . . . . . . . . . 15372 1 3 disulfide single . 1 'subnunit 1' 1 CYS 16 16 SG . 1 'subnunit 1' 1 CYS 32 32 SG . . . . . . . . . . 15372 1 4 disulfide single . 1 'subnunit 1' 1 CYS 40 40 SG . 1 'subnunit 1' 1 CYS 70 70 SG . . . . . . . . . . 15372 1 5 disulfide single . 1 'subnunit 1' 1 CYS 47 47 SG . 1 'subnunit 1' 1 CYS 64 64 SG . . . . . . . . . . 15372 1 6 disulfide single . 1 'subnunit 1' 1 CYS 54 54 SG . 1 'subnunit 1' 1 CYS 71 71 SG . . . . . . . . . . 15372 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TCI _Entity.Sf_category entity _Entity.Sf_framecode TCI _Entity.Entry_ID 15372 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TCI _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 ; NECVSKGFGCLPQSDCPQEA RLSYGGCSTVCCDLSKLTGC KGKGGECNPLDRQCKELQAE SASCGKGQKCCVWLH ; _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 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15729 . TCI . . . . . 100.00 75 100.00 100.00 3.95e-44 . . . . 15372 1 2 no BMRB 15730 . "intermediate IIIa of Tick Carboxypeptidase Inhibitor" . . . . . 52.00 39 100.00 100.00 1.90e-17 . . . . 15372 1 3 no BMRB 15731 . "intermediate IIIb" . . . . . 52.00 39 100.00 100.00 2.92e-17 . . . . 15372 1 4 no PDB 1ZLH . "Crystal Structure Of The Tick Carboxypeptidase Inhibitor In Complex With Bovine Carboxypeptidase A" . . . . . 100.00 75 100.00 100.00 3.95e-44 . . . . 15372 1 5 no PDB 1ZLI . "Crystal Structure Of The Tick Carboxypeptidase Inhibitor In Complex With Human Carboxypeptidase B" . . . . . 100.00 75 100.00 100.00 3.95e-44 . . . . 15372 1 6 no PDB 2JTO . "Solution Structure Of Tick Carboxypeptidase Inhibitor" . . . . . 100.00 75 100.00 100.00 3.95e-44 . . . . 15372 1 7 no PDB 2K2X . "Solution Structure Of Tick Carboxypeptidase Inhibitor At Ph 3.5" . . . . . 100.00 75 100.00 100.00 3.95e-44 . . . . 15372 1 8 no PDB 2K2Y . "Solution Structure Of The Folded Domain Of Intermediate Iiia Of Tick Carboxypeptidase Inhibitor" . . . . . 52.00 39 100.00 100.00 1.90e-17 . . . . 15372 1 9 no PDB 2K2Z . "Solution Structure Of The Folded Domain Of Intermediate Iiib Of Tick Carboxypeptidase Inhibitor" . . . . . 52.00 39 100.00 100.00 2.92e-17 . . . . 15372 1 10 no PDB 3D4U . "Bovine Thrombin-Activatable Fibrinolysis Inhibitor (Tafia) In Complex With Tick-Derived Carboxypeptidase Inhibitor." . . . . . 98.67 74 100.00 100.00 7.42e-43 . . . . 15372 1 11 no PDB 3LMS . "Structure Of Human Activated Thrombin-Activatable Fibrinolys Inhibitor, Tafia, In Complex With Tick-Derived Funnelin Inh Tci." . . . . . 98.67 74 100.00 100.00 7.42e-43 . . . . 15372 1 12 no PDB 3OSL . "Structure Of Bovine Thrombin-Activatable Fibrinolysis Inhibitor In Complex With Tick Carboxypeptidase Inhibitor" . . . . . 98.67 74 100.00 100.00 7.42e-43 . . . . 15372 1 13 no GB AAW72225 . "carboxypeptidase inhibitor precursor [Rhipicephalus bursa]" . . . . . 100.00 97 100.00 100.00 2.26e-45 . . . . 15372 1 14 no SP Q5EPH2 . "RecName: Full=Carboxypeptidase inhibitor; AltName: Full=TCI; Flags: Precursor" . . . . . 100.00 97 100.00 100.00 2.26e-45 . . . . 15372 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 . ASN . 15372 1 2 . GLU . 15372 1 3 . CYS . 15372 1 4 . VAL . 15372 1 5 . SER . 15372 1 6 . LYS . 15372 1 7 . GLY . 15372 1 8 . PHE . 15372 1 9 . GLY . 15372 1 10 . CYS . 15372 1 11 . LEU . 15372 1 12 . PRO . 15372 1 13 . GLN . 15372 1 14 . SER . 15372 1 15 . ASP . 15372 1 16 . CYS . 15372 1 17 . PRO . 15372 1 18 . GLN . 15372 1 19 . GLU . 15372 1 20 . ALA . 15372 1 21 . ARG . 15372 1 22 . LEU . 15372 1 23 . SER . 15372 1 24 . TYR . 15372 1 25 . GLY . 15372 1 26 . GLY . 15372 1 27 . CYS . 15372 1 28 . SER . 15372 1 29 . THR . 15372 1 30 . VAL . 15372 1 31 . CYS . 15372 1 32 . CYS . 15372 1 33 . ASP . 15372 1 34 . LEU . 15372 1 35 . SER . 15372 1 36 . LYS . 15372 1 37 . LEU . 15372 1 38 . THR . 15372 1 39 . GLY . 15372 1 40 . CYS . 15372 1 41 . LYS . 15372 1 42 . GLY . 15372 1 43 . LYS . 15372 1 44 . GLY . 15372 1 45 . GLY . 15372 1 46 . GLU . 15372 1 47 . CYS . 15372 1 48 . ASN . 15372 1 49 . PRO . 15372 1 50 . LEU . 15372 1 51 . ASP . 15372 1 52 . ARG . 15372 1 53 . GLN . 15372 1 54 . CYS . 15372 1 55 . LYS . 15372 1 56 . GLU . 15372 1 57 . LEU . 15372 1 58 . GLN . 15372 1 59 . ALA . 15372 1 60 . GLU . 15372 1 61 . SER . 15372 1 62 . ALA . 15372 1 63 . SER . 15372 1 64 . CYS . 15372 1 65 . GLY . 15372 1 66 . LYS . 15372 1 67 . GLY . 15372 1 68 . GLN . 15372 1 69 . LYS . 15372 1 70 . CYS . 15372 1 71 . CYS . 15372 1 72 . VAL . 15372 1 73 . TRP . 15372 1 74 . LEU . 15372 1 75 . HIS . 15372 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 . ASN 1 1 15372 1 . GLU 2 2 15372 1 . CYS 3 3 15372 1 . VAL 4 4 15372 1 . SER 5 5 15372 1 . LYS 6 6 15372 1 . GLY 7 7 15372 1 . PHE 8 8 15372 1 . GLY 9 9 15372 1 . CYS 10 10 15372 1 . LEU 11 11 15372 1 . PRO 12 12 15372 1 . GLN 13 13 15372 1 . SER 14 14 15372 1 . ASP 15 15 15372 1 . CYS 16 16 15372 1 . PRO 17 17 15372 1 . GLN 18 18 15372 1 . GLU 19 19 15372 1 . ALA 20 20 15372 1 . ARG 21 21 15372 1 . LEU 22 22 15372 1 . SER 23 23 15372 1 . TYR 24 24 15372 1 . GLY 25 25 15372 1 . GLY 26 26 15372 1 . CYS 27 27 15372 1 . SER 28 28 15372 1 . THR 29 29 15372 1 . VAL 30 30 15372 1 . CYS 31 31 15372 1 . CYS 32 32 15372 1 . ASP 33 33 15372 1 . LEU 34 34 15372 1 . SER 35 35 15372 1 . LYS 36 36 15372 1 . LEU 37 37 15372 1 . THR 38 38 15372 1 . GLY 39 39 15372 1 . CYS 40 40 15372 1 . LYS 41 41 15372 1 . GLY 42 42 15372 1 . LYS 43 43 15372 1 . GLY 44 44 15372 1 . GLY 45 45 15372 1 . GLU 46 46 15372 1 . CYS 47 47 15372 1 . ASN 48 48 15372 1 . PRO 49 49 15372 1 . LEU 50 50 15372 1 . ASP 51 51 15372 1 . ARG 52 52 15372 1 . GLN 53 53 15372 1 . CYS 54 54 15372 1 . LYS 55 55 15372 1 . GLU 56 56 15372 1 . LEU 57 57 15372 1 . GLN 58 58 15372 1 . ALA 59 59 15372 1 . GLU 60 60 15372 1 . SER 61 61 15372 1 . ALA 62 62 15372 1 . SER 63 63 15372 1 . CYS 64 64 15372 1 . GLY 65 65 15372 1 . LYS 66 66 15372 1 . GLY 67 67 15372 1 . GLN 68 68 15372 1 . LYS 69 69 15372 1 . CYS 70 70 15372 1 . CYS 71 71 15372 1 . VAL 72 72 15372 1 . TRP 73 73 15372 1 . LEU 74 74 15372 1 . HIS 75 75 15372 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 15372 _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 $TCI . 67831 organism . 'Rhipicephalus bursa' 'Rhipicephalus bursa' . . Eukaryota Metazoa Rhipicephalus bursa . . . . . . . . . . . . . . . . . . . . . 15372 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 15372 _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 $TCI . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pBAT-4-OmpA . . . . . . 15372 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15372 _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 TCI 'natural abundance' . . 1 $TCI . . 0.76 . . mM . . . . 15372 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15372 _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 TCI '[U-100% 15N]' . . 1 $TCI . . 0.7 . . mM . . . . 15372 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 15372 _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 TCI '[U-100% 13C; U-100% 15N]' . . 1 $TCI . . 0.1 . . mM . . . . 15372 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15372 _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 'dielectric constant' 78.4 . mM 15372 1 pH 5.6 . pH 15372 1 pressure 1 . atm 15372 1 temperature 298.0 . K 15372 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15372 _Software.ID 1 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15372 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15372 1 'data analysis' 15372 1 'peak picking' 15372 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15372 _Software.ID 2 _Software.Name NMRPipe _Software.Version 'febrary 205' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15372 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15372 2 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15372 _Software.ID 3 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15372 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15372 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15372 _Software.ID 4 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15372 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15372 4 stop_ save_ save_GARANT _Software.Sf_category software _Software.Sf_framecode GARANT _Software.Entry_ID 15372 _Software.ID 5 _Software.Name GARANT _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels, Guntert, Billeter and Wuthrich' . . 15372 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 15372 5 stop_ save_ save_MARS _Software.Sf_category software _Software.Sf_framecode MARS _Software.Entry_ID 15372 _Software.ID 6 _Software.Name MARS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'MARS (Young-Sang Jung and Markus Zweckstetter)' . . 15372 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 15372 6 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 15372 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15372 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 15372 _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 . 600 cryoprobe . . 15372 1 2 spectrometer_2 Bruker Avance . 700 . . . 15372 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 15372 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15372 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15372 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15372 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15372 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15372 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15372 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15372 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15372 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15372 1 10 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15372 1 11 '3D HNHB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15372 1 12 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15372 1 13 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15372 1 14 '3D HNCO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15372 1 15 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15372 1 16 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15372 1 17 '3D C(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15372 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 15372 _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 0.00 . indirect 0.251449530 . . . . . . . . . 15372 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.00 . . . . . . . . . 15372 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15372 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 15372 _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 17 '3D C(CO)NH' . . . 15372 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 ASN HB2 H 1 3.080 0.02 . 2 . . . . 1 N HB2 . 15372 1 2 . 1 1 1 1 ASN HB3 H 1 2.880 0.02 . 2 . . . . 1 N HB3 . 15372 1 3 . 1 1 1 1 ASN HD21 H 1 7.646 0.02 . 2 . . . . 1 N HD21 . 15372 1 4 . 1 1 1 1 ASN HD22 H 1 5.716 0.02 . 2 . . . . 1 N HD22 . 15372 1 5 . 1 1 1 1 ASN C C 13 174.006 0.5 . 1 . . . . 1 N C . 15372 1 6 . 1 1 1 1 ASN CA C 13 53.509 0.5 . 1 . . . . 1 N CA . 15372 1 7 . 1 1 1 1 ASN CB C 13 39.113 0.5 . 1 . . . . 1 N CB . 15372 1 8 . 1 1 1 1 ASN N N 15 108.520 0.35 . 1 . . . . 1 N N . 15372 1 9 . 1 1 1 1 ASN ND2 N 15 111.481 0.35 . 1 . . . . 1 N ND2 . 15372 1 10 . 1 1 2 2 GLU H H 1 8.981 0.02 . 1 . . . . 2 E HN . 15372 1 11 . 1 1 2 2 GLU HA H 1 3.907 0.02 . 1 . . . . 2 E HA . 15372 1 12 . 1 1 2 2 GLU HB2 H 1 2.022 0.02 . 2 . . . . 2 E HB2 . 15372 1 13 . 1 1 2 2 GLU HB3 H 1 2.022 0.02 . 2 . . . . 2 E HB3 . 15372 1 14 . 1 1 2 2 GLU HG2 H 1 2.232 0.02 . 2 . . . . 2 E HG2 . 15372 1 15 . 1 1 2 2 GLU HG3 H 1 2.189 0.02 . 2 . . . . 2 E HG3 . 15372 1 16 . 1 1 2 2 GLU C C 13 176.360 0.5 . 1 . . . . 2 E C . 15372 1 17 . 1 1 2 2 GLU CA C 13 60.304 0.5 . 1 . . . . 2 E CA . 15372 1 18 . 1 1 2 2 GLU CB C 13 29.943 0.5 . 1 . . . . 2 E CB . 15372 1 19 . 1 1 2 2 GLU CG C 13 36.897 0.5 . 1 . . . . 2 E CG . 15372 1 20 . 1 1 2 2 GLU N N 15 130.121 0.35 . 1 . . . . 2 E N . 15372 1 21 . 1 1 3 3 CYS H H 1 8.621 0.02 . 1 . . . . 3 C HN . 15372 1 22 . 1 1 3 3 CYS HA H 1 4.007 0.02 . 1 . . . . 3 C HA . 15372 1 23 . 1 1 3 3 CYS HB2 H 1 3.238 0.02 . 2 . . . . 3 C HB2 . 15372 1 24 . 1 1 3 3 CYS HB3 H 1 3.063 0.02 . 2 . . . . 3 C HB3 . 15372 1 25 . 1 1 3 3 CYS C C 13 175.872 0.5 . 1 . . . . 3 C C . 15372 1 26 . 1 1 3 3 CYS CA C 13 60.878 0.5 . 1 . . . . 3 C CA . 15372 1 27 . 1 1 3 3 CYS CB C 13 40.833 0.5 . 1 . . . . 3 C CB . 15372 1 28 . 1 1 3 3 CYS N N 15 117.819 0.35 . 1 . . . . 3 C N . 15372 1 29 . 1 1 4 4 VAL H H 1 7.452 0.02 . 1 . . . . 4 V HN . 15372 1 30 . 1 1 4 4 VAL HA H 1 3.976 0.02 . 1 . . . . 4 V HA . 15372 1 31 . 1 1 4 4 VAL HB H 1 1.711 0.02 . 1 . . . . 4 V HB . 15372 1 32 . 1 1 4 4 VAL HG11 H 1 1.035 0.02 . 2 . . . . 4 V QG1 . 15372 1 33 . 1 1 4 4 VAL HG12 H 1 1.035 0.02 . 2 . . . . 4 V QG1 . 15372 1 34 . 1 1 4 4 VAL HG13 H 1 1.035 0.02 . 2 . . . . 4 V QG1 . 15372 1 35 . 1 1 4 4 VAL HG21 H 1 0.971 0.02 . 2 . . . . 4 V QG2 . 15372 1 36 . 1 1 4 4 VAL HG22 H 1 0.971 0.02 . 2 . . . . 4 V QG2 . 15372 1 37 . 1 1 4 4 VAL HG23 H 1 0.971 0.02 . 2 . . . . 4 V QG2 . 15372 1 38 . 1 1 4 4 VAL C C 13 181.462 0.5 . 1 . . . . 4 V C . 15372 1 39 . 1 1 4 4 VAL CA C 13 65.071 0.5 . 1 . . . . 4 V CA . 15372 1 40 . 1 1 4 4 VAL CB C 13 32.769 0.5 . 1 . . . . 4 V CB . 15372 1 41 . 1 1 4 4 VAL CG1 C 13 21.538 0.5 . 2 . . . . 4 V CG1 . 15372 1 42 . 1 1 4 4 VAL CG2 C 13 23.408 0.5 . 2 . . . . 4 V CG2 . 15372 1 43 . 1 1 4 4 VAL N N 15 117.425 0.35 . 1 . . . . 4 V N . 15372 1 44 . 1 1 5 5 SER H H 1 8.687 0.02 . 1 . . . . 5 S HN . 15372 1 45 . 1 1 5 5 SER HA H 1 4.203 0.02 . 1 . . . . 5 S HA . 15372 1 46 . 1 1 5 5 SER HB2 H 1 3.970 0.02 . 1 . . . . 5 S QB . 15372 1 47 . 1 1 5 5 SER HB3 H 1 3.970 0.02 . 1 . . . . 5 S QB . 15372 1 48 . 1 1 5 5 SER C C 13 176.180 0.5 . 1 . . . . 5 S C . 15372 1 49 . 1 1 5 5 SER CA C 13 62.908 0.5 . 1 . . . . 5 S CA . 15372 1 50 . 1 1 5 5 SER N N 15 119.771 0.35 . 1 . . . . 5 S N . 15372 1 51 . 1 1 6 6 LYS H H 1 7.654 0.02 . 1 . . . . 6 K HN . 15372 1 52 . 1 1 6 6 LYS HA H 1 4.107 0.02 . 1 . . . . 6 K HA . 15372 1 53 . 1 1 6 6 LYS HB2 H 1 1.849 0.02 . 2 . . . . 6 K HB2 . 15372 1 54 . 1 1 6 6 LYS HB3 H 1 1.680 0.02 . 2 . . . . 6 K HB3 . 15372 1 55 . 1 1 6 6 LYS HG2 H 1 1.208 0.02 . 2 . . . . 6 K HG2 . 15372 1 56 . 1 1 6 6 LYS HG3 H 1 0.912 0.02 . 2 . . . . 6 K HG3 . 15372 1 57 . 1 1 6 6 LYS C C 13 175.319 0.5 . 1 . . . . 6 K C . 15372 1 58 . 1 1 6 6 LYS CA C 13 56.610 0.5 . 1 . . . . 6 K CA . 15372 1 59 . 1 1 6 6 LYS CB C 13 33.052 0.5 . 1 . . . . 6 K CB . 15372 1 60 . 1 1 6 6 LYS CD C 13 28.596 0.5 . 1 . . . . 6 K CD . 15372 1 61 . 1 1 6 6 LYS CE C 13 42.670 0.5 . 1 . . . . 6 K CE . 15372 1 62 . 1 1 6 6 LYS CG C 13 25.618 0.5 . 1 . . . . 6 K CG . 15372 1 63 . 1 1 6 6 LYS N N 15 119.141 0.35 . 1 . . . . 6 K N . 15372 1 64 . 1 1 7 7 GLY H H 1 7.788 0.02 . 1 . . . . 7 G HN . 15372 1 65 . 1 1 7 7 GLY HA2 H 1 3.845 0.02 . 2 . . . . 7 G HA1 . 15372 1 66 . 1 1 7 7 GLY HA3 H 1 3.575 0.02 . 2 . . . . 7 G HA2 . 15372 1 67 . 1 1 7 7 GLY C C 13 173.951 0.5 . 1 . . . . 7 G C . 15372 1 68 . 1 1 7 7 GLY CA C 13 44.937 0.5 . 1 . . . . 7 G CA . 15372 1 69 . 1 1 7 7 GLY N N 15 105.308 0.35 . 1 . . . . 7 G N . 15372 1 70 . 1 1 8 8 PHE H H 1 7.653 0.02 . 1 . . . . 8 F HN . 15372 1 71 . 1 1 8 8 PHE HA H 1 5.121 0.02 . 1 . . . . 8 F HA . 15372 1 72 . 1 1 8 8 PHE HB2 H 1 3.632 0.02 . 2 . . . . 8 F HB2 . 15372 1 73 . 1 1 8 8 PHE HB3 H 1 2.930 0.02 . 2 . . . . 8 F HB3 . 15372 1 74 . 1 1 8 8 PHE HD1 H 1 7.210 0.02 . 3 . . . . 8 F QD . 15372 1 75 . 1 1 8 8 PHE HD2 H 1 7.210 0.02 . 3 . . . . 8 F QD . 15372 1 76 . 1 1 8 8 PHE HE1 H 1 7.294 0.02 . 3 . . . . 8 F QE . 15372 1 77 . 1 1 8 8 PHE HE2 H 1 7.294 0.02 . 3 . . . . 8 F QE . 15372 1 78 . 1 1 8 8 PHE C C 13 173.509 0.5 . 1 . . . . 8 F C . 15372 1 79 . 1 1 8 8 PHE CA C 13 56.464 0.5 . 1 . . . . 8 F CA . 15372 1 80 . 1 1 8 8 PHE CB C 13 39.288 0.5 . 1 . . . . 8 F CB . 15372 1 81 . 1 1 8 8 PHE N N 15 121.610 0.35 . 1 . . . . 8 F N . 15372 1 82 . 1 1 9 9 GLY H H 1 7.858 0.02 . 1 . . . . 9 G HN . 15372 1 83 . 1 1 9 9 GLY HA2 H 1 4.598 0.02 . 2 . . . . 9 G HA1 . 15372 1 84 . 1 1 9 9 GLY HA3 H 1 3.781 0.02 . 2 . . . . 9 G HA2 . 15372 1 85 . 1 1 9 9 GLY C C 13 171.051 0.5 . 1 . . . . 9 G C . 15372 1 86 . 1 1 9 9 GLY CA C 13 45.064 0.5 . 1 . . . . 9 G CA . 15372 1 87 . 1 1 9 9 GLY N N 15 104.009 0.35 . 1 . . . . 9 G N . 15372 1 88 . 1 1 10 10 CYS H H 1 8.568 0.02 . 1 . . . . 10 C HN . 15372 1 89 . 1 1 10 10 CYS HA H 1 5.615 0.02 . 1 . . . . 10 C HA . 15372 1 90 . 1 1 10 10 CYS HB2 H 1 3.058 0.02 . 2 . . . . 10 C HB2 . 15372 1 91 . 1 1 10 10 CYS HB3 H 1 2.654 0.02 . 2 . . . . 10 C HB3 . 15372 1 92 . 1 1 10 10 CYS C C 13 175.256 0.5 . 1 . . . . 10 C C . 15372 1 93 . 1 1 10 10 CYS CA C 13 52.817 0.5 . 1 . . . . 10 C CA . 15372 1 94 . 1 1 10 10 CYS CB C 13 37.847 0.5 . 1 . . . . 10 C CB . 15372 1 95 . 1 1 10 10 CYS N N 15 119.905 0.35 . 1 . . . . 10 C N . 15372 1 96 . 1 1 11 11 LEU H H 1 9.257 0.02 . 1 . . . . 11 L HN . 15372 1 97 . 1 1 11 11 LEU HA H 1 4.971 0.02 . 1 . . . . 11 L HA . 15372 1 98 . 1 1 11 11 LEU HB2 H 1 1.267 0.02 . 2 . . . . 11 L HB2 . 15372 1 99 . 1 1 11 11 LEU HB3 H 1 1.526 0.02 . 2 . . . . 11 L HB3 . 15372 1 100 . 1 1 11 11 LEU HD11 H 1 1.030 0.02 . 2 . . . . 11 L QD1 . 15372 1 101 . 1 1 11 11 LEU HD12 H 1 1.030 0.02 . 2 . . . . 11 L QD1 . 15372 1 102 . 1 1 11 11 LEU HD13 H 1 1.030 0.02 . 2 . . . . 11 L QD1 . 15372 1 103 . 1 1 11 11 LEU HD21 H 1 0.881 0.02 . 2 . . . . 11 L QD2 . 15372 1 104 . 1 1 11 11 LEU HD22 H 1 0.881 0.02 . 2 . . . . 11 L QD2 . 15372 1 105 . 1 1 11 11 LEU HD23 H 1 0.881 0.02 . 2 . . . . 11 L QD2 . 15372 1 106 . 1 1 11 11 LEU HG H 1 1.599 0.02 . 1 . . . . 11 L HG . 15372 1 107 . 1 1 11 11 LEU N N 15 128.013 0.35 . 1 . . . . 11 L N . 15372 1 108 . 1 1 12 12 PRO HA H 1 4.362 0.02 . 1 . . . . 12 P HA . 15372 1 109 . 1 1 12 12 PRO HB2 H 1 2.129 0.02 . 2 . . . . 12 P HB2 . 15372 1 110 . 1 1 12 12 PRO HB3 H 1 1.850 0.02 . 2 . . . . 12 P HB3 . 15372 1 111 . 1 1 12 12 PRO HD2 H 1 3.851 0.02 . 2 . . . . 12 P HD2 . 15372 1 112 . 1 1 12 12 PRO HD3 H 1 3.636 0.02 . 2 . . . . 12 P HD3 . 15372 1 113 . 1 1 12 12 PRO HG2 H 1 2.411 0.02 . 1 . . . . 12 P QG . 15372 1 114 . 1 1 12 12 PRO HG3 H 1 2.411 0.02 . 1 . . . . 12 P QG . 15372 1 115 . 1 1 12 12 PRO C C 13 177.869 0.5 . 1 . . . . 12 P C . 15372 1 116 . 1 1 12 12 PRO CA C 13 63.244 0.5 . 1 . . . . 12 P CA . 15372 1 117 . 1 1 12 12 PRO CB C 13 32.812 0.5 . 1 . . . . 12 P CB . 15372 1 118 . 1 1 12 12 PRO CD C 13 50.991 0.5 . 1 . . . . 12 P CD . 15372 1 119 . 1 1 12 12 PRO CG C 13 28.686 0.5 . 1 . . . . 12 P CG . 15372 1 120 . 1 1 13 13 GLN H H 1 9.295 0.02 . 1 . . . . 13 Q HN . 15372 1 121 . 1 1 13 13 GLN HA H 1 3.716 0.02 . 1 . . . . 13 Q HA . 15372 1 122 . 1 1 13 13 GLN HB2 H 1 2.064 0.02 . 2 . . . . 13 Q HB2 . 15372 1 123 . 1 1 13 13 GLN HB3 H 1 2.025 0.02 . 2 . . . . 13 Q HB3 . 15372 1 124 . 1 1 13 13 GLN HE21 H 1 6.957 0.02 . 2 . . . . 13 Q HE21 . 15372 1 125 . 1 1 13 13 GLN HE22 H 1 7.446 0.02 . 2 . . . . 13 Q HE22 . 15372 1 126 . 1 1 13 13 GLN HG2 H 1 2.414 0.02 . 2 . . . . 13 Q HG2 . 15372 1 127 . 1 1 13 13 GLN HG3 H 1 2.265 0.02 . 2 . . . . 13 Q HG3 . 15372 1 128 . 1 1 13 13 GLN C C 13 177.775 0.5 . 1 . . . . 13 Q C . 15372 1 129 . 1 1 13 13 GLN CA C 13 60.778 0.5 . 1 . . . . 13 Q CA . 15372 1 130 . 1 1 13 13 GLN CB C 13 28.449 0.5 . 1 . . . . 13 Q CB . 15372 1 131 . 1 1 13 13 GLN CG C 13 34.721 0.5 . 1 . . . . 13 Q CG . 15372 1 132 . 1 1 13 13 GLN N N 15 123.453 0.35 . 1 . . . . 13 Q N . 15372 1 133 . 1 1 13 13 GLN NE2 N 15 111.712 0.35 . 1 . . . . 13 Q NE2 . 15372 1 134 . 1 1 14 14 SER H H 1 8.253 0.02 . 1 . . . . 14 S HN . 15372 1 135 . 1 1 14 14 SER HA H 1 4.014 0.02 . 1 . . . . 14 S HA . 15372 1 136 . 1 1 14 14 SER HB2 H 1 3.915 0.02 . 2 . . . . 14 S HB2 . 15372 1 137 . 1 1 14 14 SER HB3 H 1 3.794 0.02 . 2 . . . . 14 S HB3 . 15372 1 138 . 1 1 14 14 SER C C 13 174.805 0.5 . 1 . . . . 14 S C . 15372 1 139 . 1 1 14 14 SER CA C 13 60.790 0.5 . 1 . . . . 14 S CA . 15372 1 140 . 1 1 14 14 SER CB C 13 63.010 0.5 . 1 . . . . 14 S CB . 15372 1 141 . 1 1 14 14 SER N N 15 110.942 0.35 . 1 . . . . 14 S N . 15372 1 142 . 1 1 15 15 ASP H H 1 7.709 0.02 . 1 . . . . 15 D HN . 15372 1 143 . 1 1 15 15 ASP HA H 1 4.798 0.02 . 1 . . . . 15 D HA . 15372 1 144 . 1 1 15 15 ASP HB2 H 1 2.865 0.02 . 2 . . . . 15 D HB2 . 15372 1 145 . 1 1 15 15 ASP HB3 H 1 2.515 0.02 . 2 . . . . 15 D HB3 . 15372 1 146 . 1 1 15 15 ASP C C 13 173.985 0.5 . 1 . . . . 15 D C . 15372 1 147 . 1 1 15 15 ASP CA C 13 54.493 0.5 . 1 . . . . 15 D CA . 15372 1 148 . 1 1 15 15 ASP CB C 13 43.211 0.5 . 1 . . . . 15 D CB . 15372 1 149 . 1 1 15 15 ASP N N 15 119.678 0.35 . 1 . . . . 15 D N . 15372 1 150 . 1 1 16 16 CYS H H 1 7.352 0.02 . 1 . . . . 16 C HN . 15372 1 151 . 1 1 16 16 CYS HA H 1 5.178 0.02 . 1 . . . . 16 C HA . 15372 1 152 . 1 1 16 16 CYS HB2 H 1 3.134 0.02 . 2 . . . . 16 C HB2 . 15372 1 153 . 1 1 16 16 CYS HB3 H 1 2.325 0.02 . 2 . . . . 16 C HB3 . 15372 1 154 . 1 1 16 16 CYS N N 15 120.000 0.35 . 1 . . . . 16 C N . 15372 1 155 . 1 1 17 17 PRO HA H 1 4.460 0.02 . 1 . . . . 17 P HA . 15372 1 156 . 1 1 17 17 PRO HB2 H 1 2.043 0.02 . 1 . . . . 17 P QB . 15372 1 157 . 1 1 17 17 PRO HB3 H 1 2.043 0.02 . 1 . . . . 17 P QB . 15372 1 158 . 1 1 17 17 PRO HD2 H 1 3.896 0.02 . 2 . . . . 17 P HD2 . 15372 1 159 . 1 1 17 17 PRO HD3 H 1 3.506 0.02 . 2 . . . . 17 P HD3 . 15372 1 160 . 1 1 17 17 PRO HG2 H 1 2.425 0.02 . 1 . . . . 17 P QG . 15372 1 161 . 1 1 17 17 PRO HG3 H 1 2.425 0.02 . 1 . . . . 17 P QG . 15372 1 162 . 1 1 17 17 PRO C C 13 176.709 0.5 . 1 . . . . 17 P C . 15372 1 163 . 1 1 17 17 PRO CA C 13 63.272 0.5 . 1 . . . . 17 P CA . 15372 1 164 . 1 1 17 17 PRO CB C 13 32.899 0.5 . 1 . . . . 17 P CB . 15372 1 165 . 1 1 17 17 PRO CD C 13 51.491 0.5 . 1 . . . . 17 P CD . 15372 1 166 . 1 1 17 17 PRO CG C 13 27.584 0.5 . 1 . . . . 17 P CG . 15372 1 167 . 1 1 18 18 GLN H H 1 8.822 0.02 . 1 . . . . 18 Q HN . 15372 1 168 . 1 1 18 18 GLN HA H 1 3.520 0.02 . 1 . . . . 18 Q HA . 15372 1 169 . 1 1 18 18 GLN HB2 H 1 2.008 0.02 . 2 . . . . 18 Q HB2 . 15372 1 170 . 1 1 18 18 GLN HB3 H 1 1.954 0.02 . 2 . . . . 18 Q HB3 . 15372 1 171 . 1 1 18 18 GLN HE21 H 1 6.891 0.02 . 2 . . . . 18 Q HE21 . 15372 1 172 . 1 1 18 18 GLN HE22 H 1 7.521 0.02 . 2 . . . . 18 Q HE22 . 15372 1 173 . 1 1 18 18 GLN HG2 H 1 2.420 0.02 . 2 . . . . 18 Q HG2 . 15372 1 174 . 1 1 18 18 GLN HG3 H 1 2.124 0.02 . 2 . . . . 18 Q HG3 . 15372 1 175 . 1 1 18 18 GLN C C 13 178.062 0.5 . 1 . . . . 18 Q C . 15372 1 176 . 1 1 18 18 GLN CA C 13 60.724 0.5 . 1 . . . . 18 Q CA . 15372 1 177 . 1 1 18 18 GLN CB C 13 28.971 0.5 . 1 . . . . 18 Q CB . 15372 1 178 . 1 1 18 18 GLN CG C 13 33.705 0.5 . 1 . . . . 18 Q CG . 15372 1 179 . 1 1 18 18 GLN N N 15 121.193 0.35 . 1 . . . . 18 Q N . 15372 1 180 . 1 1 19 19 GLU H H 1 9.579 0.02 . 1 . . . . 19 E HN . 15372 1 181 . 1 1 19 19 GLU HA H 1 4.168 0.02 . 1 . . . . 19 E HA . 15372 1 182 . 1 1 19 19 GLU HB2 H 1 2.067 0.02 . 2 . . . . 19 E HB2 . 15372 1 183 . 1 1 19 19 GLU HB3 H 1 2.042 0.02 . 2 . . . . 19 E HB3 . 15372 1 184 . 1 1 19 19 GLU HG2 H 1 2.306 0.02 . 2 . . . . 19 E HG2 . 15372 1 185 . 1 1 19 19 GLU HG3 H 1 2.259 0.02 . 2 . . . . 19 E HG3 . 15372 1 186 . 1 1 19 19 GLU C C 13 176.076 0.5 . 1 . . . . 19 E C . 15372 1 187 . 1 1 19 19 GLU CA C 13 58.927 0.5 . 1 . . . . 19 E CA . 15372 1 188 . 1 1 19 19 GLU CB C 13 28.772 0.5 . 1 . . . . 19 E CB . 15372 1 189 . 1 1 19 19 GLU CG C 13 36.404 0.5 . 1 . . . . 19 E CG . 15372 1 190 . 1 1 19 19 GLU N N 15 116.364 0.35 . 1 . . . . 19 E N . 15372 1 191 . 1 1 20 20 ALA H H 1 8.301 0.02 . 1 . . . . 20 A HN . 15372 1 192 . 1 1 20 20 ALA HA H 1 4.514 0.02 . 1 . . . . 20 A HA . 15372 1 193 . 1 1 20 20 ALA HB1 H 1 1.492 0.02 . 1 . . . . 20 A QB . 15372 1 194 . 1 1 20 20 ALA HB2 H 1 1.492 0.02 . 1 . . . . 20 A QB . 15372 1 195 . 1 1 20 20 ALA HB3 H 1 1.492 0.02 . 1 . . . . 20 A QB . 15372 1 196 . 1 1 20 20 ALA C C 13 175.218 0.5 . 1 . . . . 20 A C . 15372 1 197 . 1 1 20 20 ALA CA C 13 51.276 0.5 . 1 . . . . 20 A CA . 15372 1 198 . 1 1 20 20 ALA CB C 13 20.551 0.5 . 1 . . . . 20 A CB . 15372 1 199 . 1 1 20 20 ALA N N 15 122.364 0.35 . 1 . . . . 20 A N . 15372 1 200 . 1 1 21 21 ARG H H 1 7.111 0.02 . 1 . . . . 21 R HN . 15372 1 201 . 1 1 21 21 ARG HA H 1 4.557 0.02 . 1 . . . . 21 R HA . 15372 1 202 . 1 1 21 21 ARG HB2 H 1 1.783 0.02 . 2 . . . . 21 R HB2 . 15372 1 203 . 1 1 21 21 ARG HB3 H 1 1.829 0.02 . 2 . . . . 21 R HB3 . 15372 1 204 . 1 1 21 21 ARG HD2 H 1 3.223 0.02 . 2 . . . . 21 R HD2 . 15372 1 205 . 1 1 21 21 ARG HD3 H 1 3.042 0.02 . 2 . . . . 21 R HD3 . 15372 1 206 . 1 1 21 21 ARG HE H 1 6.956 0.02 . 1 . . . . 21 R HE . 15372 1 207 . 1 1 21 21 ARG HG2 H 1 1.943 0.02 . 2 . . . . 21 R HG2 . 15372 1 208 . 1 1 21 21 ARG HG3 H 1 1.483 0.02 . 2 . . . . 21 R HG3 . 15372 1 209 . 1 1 21 21 ARG C C 13 176.420 0.5 . 1 . . . . 21 R C . 15372 1 210 . 1 1 21 21 ARG CA C 13 57.565 0.5 . 1 . . . . 21 R CA . 15372 1 211 . 1 1 21 21 ARG CB C 13 31.129 0.5 . 1 . . . . 21 R CB . 15372 1 212 . 1 1 21 21 ARG CD C 13 44.596 0.5 . 1 . . . . 21 R CD . 15372 1 213 . 1 1 21 21 ARG CG C 13 28.689 0.5 . 1 . . . . 21 R CG . 15372 1 214 . 1 1 21 21 ARG N N 15 119.064 0.35 . 1 . . . . 21 R N . 15372 1 215 . 1 1 21 21 ARG NE N 15 130.716 0.35 . 1 . . . . 21 R NE . 15372 1 216 . 1 1 22 22 LEU H H 1 8.501 0.02 . 1 . . . . 22 L HN . 15372 1 217 . 1 1 22 22 LEU HA H 1 4.594 0.02 . 1 . . . . 22 L HA . 15372 1 218 . 1 1 22 22 LEU HB2 H 1 1.004 0.02 . 1 . . . . 22 L QB . 15372 1 219 . 1 1 22 22 LEU HB3 H 1 1.004 0.02 . 1 . . . . 22 L QB . 15372 1 220 . 1 1 22 22 LEU HD11 H 1 0.544 0.02 . 2 . . . . 22 L QD1 . 15372 1 221 . 1 1 22 22 LEU HD12 H 1 0.544 0.02 . 2 . . . . 22 L QD1 . 15372 1 222 . 1 1 22 22 LEU HD13 H 1 0.544 0.02 . 2 . . . . 22 L QD1 . 15372 1 223 . 1 1 22 22 LEU HD21 H 1 -0.025 0.02 . 2 . . . . 22 L QD2 . 15372 1 224 . 1 1 22 22 LEU HD22 H 1 -0.025 0.02 . 2 . . . . 22 L QD2 . 15372 1 225 . 1 1 22 22 LEU HD23 H 1 -0.025 0.02 . 2 . . . . 22 L QD2 . 15372 1 226 . 1 1 22 22 LEU HG H 1 1.270 0.02 . 1 . . . . 22 L HG . 15372 1 227 . 1 1 22 22 LEU C C 13 177.727 0.5 . 1 . . . . 22 L C . 15372 1 228 . 1 1 22 22 LEU CA C 13 52.987 0.5 . 1 . . . . 22 L CA . 15372 1 229 . 1 1 22 22 LEU CB C 13 46.282 0.5 . 1 . . . . 22 L CB . 15372 1 230 . 1 1 22 22 LEU N N 15 123.232 0.35 . 1 . . . . 22 L N . 15372 1 231 . 1 1 23 23 SER H H 1 8.327 0.02 . 1 . . . . 23 S HN . 15372 1 232 . 1 1 23 23 SER HA H 1 4.311 0.02 . 1 . . . . 23 S HA . 15372 1 233 . 1 1 23 23 SER HB2 H 1 3.758 0.02 . 2 . . . . 23 S HB2 . 15372 1 234 . 1 1 23 23 SER HB3 H 1 3.698 0.02 . 2 . . . . 23 S HB3 . 15372 1 235 . 1 1 23 23 SER C C 13 174.681 0.5 . 1 . . . . 23 S C . 15372 1 236 . 1 1 23 23 SER CA C 13 58.636 0.5 . 1 . . . . 23 S CA . 15372 1 237 . 1 1 23 23 SER CB C 13 63.589 0.5 . 1 . . . . 23 S CB . 15372 1 238 . 1 1 23 23 SER N N 15 115.174 0.35 . 1 . . . . 23 S N . 15372 1 239 . 1 1 24 24 TYR H H 1 6.036 0.02 . 1 . . . . 24 Y HN . 15372 1 240 . 1 1 24 24 TYR HA H 1 4.546 0.02 . 1 . . . . 24 Y HA . 15372 1 241 . 1 1 24 24 TYR HB2 H 1 3.057 0.02 . 2 . . . . 24 Y HB2 . 15372 1 242 . 1 1 24 24 TYR HB3 H 1 2.968 0.02 . 2 . . . . 24 Y HB3 . 15372 1 243 . 1 1 24 24 TYR HD1 H 1 7.144 0.02 . 1 . . . . 24 Y QD . 15372 1 244 . 1 1 24 24 TYR HD2 H 1 7.144 0.02 . 1 . . . . 24 Y QD . 15372 1 245 . 1 1 24 24 TYR HE1 H 1 6.892 0.02 . 1 . . . . 24 Y QE . 15372 1 246 . 1 1 24 24 TYR HE2 H 1 6.892 0.02 . 1 . . . . 24 Y QE . 15372 1 247 . 1 1 24 24 TYR C C 13 176.274 0.5 . 1 . . . . 24 Y C . 15372 1 248 . 1 1 24 24 TYR CA C 13 57.589 0.5 . 1 . . . . 24 Y CA . 15372 1 249 . 1 1 24 24 TYR CB C 13 39.333 0.5 . 1 . . . . 24 Y CB . 15372 1 250 . 1 1 24 24 TYR N N 15 118.330 0.35 . 1 . . . . 24 Y N . 15372 1 251 . 1 1 25 25 GLY H H 1 9.098 0.02 . 1 . . . . 25 G HN . 15372 1 252 . 1 1 25 25 GLY HA2 H 1 4.410 0.02 . 2 . . . . 25 G HA1 . 15372 1 253 . 1 1 25 25 GLY HA3 H 1 3.971 0.02 . 2 . . . . 25 G HA2 . 15372 1 254 . 1 1 25 25 GLY C C 13 172.146 0.5 . 1 . . . . 25 G C . 15372 1 255 . 1 1 25 25 GLY CA C 13 45.208 0.5 . 1 . . . . 25 G CA . 15372 1 256 . 1 1 25 25 GLY N N 15 109.486 0.35 . 1 . . . . 25 G N . 15372 1 257 . 1 1 26 26 GLY H H 1 8.127 0.02 . 1 . . . . 26 G HN . 15372 1 258 . 1 1 26 26 GLY HA2 H 1 4.782 0.02 . 2 . . . . 26 G HA1 . 15372 1 259 . 1 1 26 26 GLY HA3 H 1 3.538 0.02 . 2 . . . . 26 G HA2 . 15372 1 260 . 1 1 26 26 GLY C C 13 175.468 0.5 . 1 . . . . 26 G C . 15372 1 261 . 1 1 26 26 GLY CA C 13 45.230 0.5 . 1 . . . . 26 G CA . 15372 1 262 . 1 1 26 26 GLY N N 15 103.483 0.35 . 1 . . . . 26 G N . 15372 1 263 . 1 1 27 27 CYS H H 1 8.990 0.02 . 1 . . . . 27 C HN . 15372 1 264 . 1 1 27 27 CYS HA H 1 5.025 0.02 . 1 . . . . 27 C HA . 15372 1 265 . 1 1 27 27 CYS HB2 H 1 2.747 0.02 . 2 . . . . 27 C HB2 . 15372 1 266 . 1 1 27 27 CYS HB3 H 1 2.654 0.02 . 2 . . . . 27 C HB3 . 15372 1 267 . 1 1 27 27 CYS C C 13 175.970 0.5 . 1 . . . . 27 C C . 15372 1 268 . 1 1 27 27 CYS CA C 13 52.511 0.5 . 1 . . . . 27 C CA . 15372 1 269 . 1 1 27 27 CYS CB C 13 37.726 0.5 . 1 . . . . 27 C CB . 15372 1 270 . 1 1 27 27 CYS N N 15 118.929 0.35 . 1 . . . . 27 C N . 15372 1 271 . 1 1 28 28 SER H H 1 9.289 0.02 . 1 . . . . 28 S HN . 15372 1 272 . 1 1 28 28 SER HA H 1 4.784 0.02 . 1 . . . . 28 S HA . 15372 1 273 . 1 1 28 28 SER HB2 H 1 3.968 0.02 . 2 . . . . 28 S HB2 . 15372 1 274 . 1 1 28 28 SER HB3 H 1 3.968 0.02 . 2 . . . . 28 S HB3 . 15372 1 275 . 1 1 28 28 SER C C 13 175.284 0.5 . 1 . . . . 28 S C . 15372 1 276 . 1 1 28 28 SER CA C 13 60.432 0.5 . 1 . . . . 28 S CA . 15372 1 277 . 1 1 28 28 SER CB C 13 63.091 0.5 . 1 . . . . 28 S CB . 15372 1 278 . 1 1 28 28 SER N N 15 118.958 0.35 . 1 . . . . 28 S N . 15372 1 279 . 1 1 29 29 THR H H 1 6.905 0.02 . 1 . . . . 29 T HN . 15372 1 280 . 1 1 29 29 THR HA H 1 4.370 0.02 . 1 . . . . 29 T HA . 15372 1 281 . 1 1 29 29 THR HB H 1 4.369 0.02 . 1 . . . . 29 T HB . 15372 1 282 . 1 1 29 29 THR HG21 H 1 1.141 0.02 . 1 . . . . 29 T QG2 . 15372 1 283 . 1 1 29 29 THR HG22 H 1 1.141 0.02 . 1 . . . . 29 T QG2 . 15372 1 284 . 1 1 29 29 THR HG23 H 1 1.141 0.02 . 1 . . . . 29 T QG2 . 15372 1 285 . 1 1 29 29 THR C C 13 172.916 0.5 . 1 . . . . 29 T C . 15372 1 286 . 1 1 29 29 THR CA C 13 60.211 0.5 . 1 . . . . 29 T CA . 15372 1 287 . 1 1 29 29 THR CB C 13 66.261 0.5 . 1 . . . . 29 T CB . 15372 1 288 . 1 1 29 29 THR CG2 C 13 22.255 0.5 . 1 . . . . 29 T CG2 . 15372 1 289 . 1 1 29 29 THR N N 15 112.054 0.35 . 1 . . . . 29 T N . 15372 1 290 . 1 1 30 30 VAL H H 1 8.444 0.02 . 1 . . . . 30 V HN . 15372 1 291 . 1 1 30 30 VAL HA H 1 4.521 0.02 . 1 . . . . 30 V HA . 15372 1 292 . 1 1 30 30 VAL HB H 1 2.181 0.02 . 1 . . . . 30 V HB . 15372 1 293 . 1 1 30 30 VAL HG11 H 1 1.042 0.02 . 2 . . . . 30 V QG1 . 15372 1 294 . 1 1 30 30 VAL HG12 H 1 1.042 0.02 . 2 . . . . 30 V QG1 . 15372 1 295 . 1 1 30 30 VAL HG13 H 1 1.042 0.02 . 2 . . . . 30 V QG1 . 15372 1 296 . 1 1 30 30 VAL HG21 H 1 0.941 0.02 . 2 . . . . 30 V QG2 . 15372 1 297 . 1 1 30 30 VAL HG22 H 1 0.941 0.02 . 2 . . . . 30 V QG2 . 15372 1 298 . 1 1 30 30 VAL HG23 H 1 0.941 0.02 . 2 . . . . 30 V QG2 . 15372 1 299 . 1 1 30 30 VAL C C 13 172.259 0.5 . 1 . . . . 30 V C . 15372 1 300 . 1 1 30 30 VAL CA C 13 60.443 0.5 . 1 . . . . 30 V CA . 15372 1 301 . 1 1 30 30 VAL CB C 13 35.400 0.5 . 1 . . . . 30 V CB . 15372 1 302 . 1 1 30 30 VAL CG1 C 13 21.470 0.5 . 2 . . . . 30 V CG1 . 15372 1 303 . 1 1 30 30 VAL N N 15 121.183 0.35 . 1 . . . . 30 V N . 15372 1 304 . 1 1 31 31 CYS H H 1 8.694 0.02 . 1 . . . . 31 C HN . 15372 1 305 . 1 1 31 31 CYS HA H 1 5.040 0.02 . 1 . . . . 31 C HA . 15372 1 306 . 1 1 31 31 CYS HB2 H 1 3.049 0.02 . 2 . . . . 31 C HB2 . 15372 1 307 . 1 1 31 31 CYS HB3 H 1 2.909 0.02 . 2 . . . . 31 C HB3 . 15372 1 308 . 1 1 31 31 CYS C C 13 172.576 0.5 . 1 . . . . 31 C C . 15372 1 309 . 1 1 31 31 CYS CA C 13 56.732 0.5 . 1 . . . . 31 C CA . 15372 1 310 . 1 1 31 31 CYS CB C 13 38.456 0.5 . 1 . . . . 31 C CB . 15372 1 311 . 1 1 31 31 CYS N N 15 124.921 0.35 . 1 . . . . 31 C N . 15372 1 312 . 1 1 32 32 CYS H H 1 9.791 0.02 . 1 . . . . 32 C HN . 15372 1 313 . 1 1 32 32 CYS HA H 1 5.160 0.02 . 1 . . . . 32 C HA . 15372 1 314 . 1 1 32 32 CYS HB2 H 1 3.084 0.02 . 2 . . . . 32 C HB2 . 15372 1 315 . 1 1 32 32 CYS HB3 H 1 2.558 0.02 . 2 . . . . 32 C HB3 . 15372 1 316 . 1 1 32 32 CYS C C 13 173.026 0.5 . 1 . . . . 32 C C . 15372 1 317 . 1 1 32 32 CYS CA C 13 55.951 0.5 . 1 . . . . 32 C CA . 15372 1 318 . 1 1 32 32 CYS CB C 13 49.477 0.5 . 1 . . . . 32 C CB . 15372 1 319 . 1 1 32 32 CYS N N 15 131.977 0.35 . 1 . . . . 32 C N . 15372 1 320 . 1 1 33 33 ASP H H 1 9.331 0.02 . 1 . . . . 33 D HN . 15372 1 321 . 1 1 33 33 ASP HA H 1 4.909 0.02 . 1 . . . . 33 D HA . 15372 1 322 . 1 1 33 33 ASP HB2 H 1 2.966 0.02 . 2 . . . . 33 D HB2 . 15372 1 323 . 1 1 33 33 ASP HB3 H 1 2.226 0.02 . 2 . . . . 33 D HB3 . 15372 1 324 . 1 1 33 33 ASP C C 13 176.025 0.5 . 1 . . . . 33 D C . 15372 1 325 . 1 1 33 33 ASP CA C 13 53.061 0.5 . 1 . . . . 33 D CA . 15372 1 326 . 1 1 33 33 ASP CB C 13 39.773 0.5 . 1 . . . . 33 D CB . 15372 1 327 . 1 1 33 33 ASP N N 15 126.220 0.35 . 1 . . . . 33 D N . 15372 1 328 . 1 1 34 34 LEU H H 1 7.947 0.02 . 1 . . . . 34 L HN . 15372 1 329 . 1 1 34 34 LEU HA H 1 3.972 0.02 . 1 . . . . 34 L HA . 15372 1 330 . 1 1 34 34 LEU HB2 H 1 1.957 0.02 . 2 . . . . 34 L HB2 . 15372 1 331 . 1 1 34 34 LEU HB3 H 1 1.721 0.02 . 2 . . . . 34 L HB3 . 15372 1 332 . 1 1 34 34 LEU HD11 H 1 0.964 0.02 . 2 . . . . 34 L QD1 . 15372 1 333 . 1 1 34 34 LEU HD12 H 1 0.964 0.02 . 2 . . . . 34 L QD1 . 15372 1 334 . 1 1 34 34 LEU HD13 H 1 0.964 0.02 . 2 . . . . 34 L QD1 . 15372 1 335 . 1 1 34 34 LEU HD21 H 1 0.861 0.02 . 2 . . . . 34 L QD2 . 15372 1 336 . 1 1 34 34 LEU HD22 H 1 0.861 0.02 . 2 . . . . 34 L QD2 . 15372 1 337 . 1 1 34 34 LEU HD23 H 1 0.861 0.02 . 2 . . . . 34 L QD2 . 15372 1 338 . 1 1 34 34 LEU HG H 1 1.870 0.02 . 1 . . . . 34 L HG . 15372 1 339 . 1 1 34 34 LEU C C 13 179.100 0.5 . 1 . . . . 34 L C . 15372 1 340 . 1 1 34 34 LEU CA C 13 57.421 0.5 . 1 . . . . 34 L CA . 15372 1 341 . 1 1 34 34 LEU CB C 13 40.894 0.5 . 1 . . . . 34 L CB . 15372 1 342 . 1 1 34 34 LEU CD1 C 13 25.503 0.5 . 2 . . . . 34 L CD1 . 15372 1 343 . 1 1 34 34 LEU CD2 C 13 23.381 0.5 . 2 . . . . 34 L CD2 . 15372 1 344 . 1 1 34 34 LEU CG C 13 28.378 0.5 . 1 . . . . 34 L CG . 15372 1 345 . 1 1 34 34 LEU N N 15 123.799 0.35 . 1 . . . . 34 L N . 15372 1 346 . 1 1 35 35 SER H H 1 8.493 0.02 . 1 . . . . 35 S HN . 15372 1 347 . 1 1 35 35 SER HA H 1 4.359 0.02 . 1 . . . . 35 S HA . 15372 1 348 . 1 1 35 35 SER HB2 H 1 4.069 0.02 . 1 . . . . 35 S QB . 15372 1 349 . 1 1 35 35 SER HB3 H 1 4.069 0.02 . 1 . . . . 35 S QB . 15372 1 350 . 1 1 35 35 SER C C 13 175.855 0.5 . 1 . . . . 35 S C . 15372 1 351 . 1 1 35 35 SER CA C 13 61.401 0.5 . 1 . . . . 35 S CA . 15372 1 352 . 1 1 35 35 SER CB C 13 63.389 0.5 . 1 . . . . 35 S CB . 15372 1 353 . 1 1 35 35 SER N N 15 114.769 0.35 . 1 . . . . 35 S N . 15372 1 354 . 1 1 36 36 LYS H H 1 7.670 0.02 . 1 . . . . 36 K HN . 15372 1 355 . 1 1 36 36 LYS HA H 1 4.361 0.02 . 1 . . . . 36 K HA . 15372 1 356 . 1 1 36 36 LYS HB2 H 1 2.038 0.02 . 2 . . . . 36 K HB2 . 15372 1 357 . 1 1 36 36 LYS HB3 H 1 1.806 0.02 . 2 . . . . 36 K HB3 . 15372 1 358 . 1 1 36 36 LYS HD2 H 1 1.597 0.02 . 1 . . . . 36 K QD . 15372 1 359 . 1 1 36 36 LYS HD3 H 1 1.597 0.02 . 1 . . . . 36 K QD . 15372 1 360 . 1 1 36 36 LYS HE2 H 1 3.007 0.02 . 1 . . . . 36 K QE . 15372 1 361 . 1 1 36 36 LYS HE3 H 1 3.007 0.02 . 1 . . . . 36 K QE . 15372 1 362 . 1 1 36 36 LYS HG2 H 1 1.489 0.02 . 2 . . . . 36 K HG2 . 15372 1 363 . 1 1 36 36 LYS HG3 H 1 1.352 0.02 . 2 . . . . 36 K HG3 . 15372 1 364 . 1 1 36 36 LYS C C 13 176.356 0.5 . 1 . . . . 36 K C . 15372 1 365 . 1 1 36 36 LYS CA C 13 56.352 0.5 . 1 . . . . 36 K CA . 15372 1 366 . 1 1 36 36 LYS CB C 13 33.178 0.5 . 1 . . . . 36 K CB . 15372 1 367 . 1 1 36 36 LYS CD C 13 29.616 0.5 . 1 . . . . 36 K CD . 15372 1 368 . 1 1 36 36 LYS CE C 13 42.850 0.5 . 1 . . . . 36 K CE . 15372 1 369 . 1 1 36 36 LYS CG C 13 25.875 0.5 . 1 . . . . 36 K CG . 15372 1 370 . 1 1 36 36 LYS N N 15 120.381 0.35 . 1 . . . . 36 K N . 15372 1 371 . 1 1 37 37 LEU H H 1 7.406 0.02 . 1 . . . . 37 L HN . 15372 1 372 . 1 1 37 37 LEU HA H 1 4.508 0.02 . 1 . . . . 37 L HA . 15372 1 373 . 1 1 37 37 LEU HB2 H 1 1.794 0.02 . 2 . . . . 37 L HB2 . 15372 1 374 . 1 1 37 37 LEU HB3 H 1 1.612 0.02 . 2 . . . . 37 L HB3 . 15372 1 375 . 1 1 37 37 LEU HD11 H 1 0.972 0.02 . 2 . . . . 37 L QD1 . 15372 1 376 . 1 1 37 37 LEU HD12 H 1 0.972 0.02 . 2 . . . . 37 L QD1 . 15372 1 377 . 1 1 37 37 LEU HD13 H 1 0.972 0.02 . 2 . . . . 37 L QD1 . 15372 1 378 . 1 1 37 37 LEU HD21 H 1 0.856 0.02 . 2 . . . . 37 L QD2 . 15372 1 379 . 1 1 37 37 LEU HD22 H 1 0.856 0.02 . 2 . . . . 37 L QD2 . 15372 1 380 . 1 1 37 37 LEU HD23 H 1 0.856 0.02 . 2 . . . . 37 L QD2 . 15372 1 381 . 1 1 37 37 LEU HG H 1 1.789 0.02 . 1 . . . . 37 L HG . 15372 1 382 . 1 1 37 37 LEU C C 13 176.769 0.5 . 1 . . . . 37 L C . 15372 1 383 . 1 1 37 37 LEU CA C 13 54.704 0.5 . 1 . . . . 37 L CA . 15372 1 384 . 1 1 37 37 LEU CB C 13 42.242 0.5 . 1 . . . . 37 L CB . 15372 1 385 . 1 1 37 37 LEU CD1 C 13 23.300 0.5 . 2 . . . . 37 L CD1 . 15372 1 386 . 1 1 37 37 LEU CG C 13 26.736 0.5 . 1 . . . . 37 L CG . 15372 1 387 . 1 1 37 37 LEU N N 15 119.448 0.35 . 1 . . . . 37 L N . 15372 1 388 . 1 1 38 38 THR H H 1 7.914 0.02 . 1 . . . . 38 T HN . 15372 1 389 . 1 1 38 38 THR HA H 1 4.522 0.02 . 1 . . . . 38 T HA . 15372 1 390 . 1 1 38 38 THR HB H 1 4.267 0.02 . 1 . . . . 38 T HB . 15372 1 391 . 1 1 38 38 THR HG21 H 1 1.229 0.02 . 1 . . . . 38 T QG2 . 15372 1 392 . 1 1 38 38 THR HG22 H 1 1.229 0.02 . 1 . . . . 38 T QG2 . 15372 1 393 . 1 1 38 38 THR HG23 H 1 1.229 0.02 . 1 . . . . 38 T QG2 . 15372 1 394 . 1 1 38 38 THR C C 13 175.706 0.5 . 1 . . . . 38 T C . 15372 1 395 . 1 1 38 38 THR CA C 13 61.167 0.5 . 1 . . . . 38 T CA . 15372 1 396 . 1 1 38 38 THR CB C 13 71.530 0.5 . 1 . . . . 38 T CB . 15372 1 397 . 1 1 38 38 THR CG2 C 13 22.088 0.5 . 1 . . . . 38 T CG2 . 15372 1 398 . 1 1 38 38 THR N N 15 111.327 0.35 . 1 . . . . 38 T N . 15372 1 399 . 1 1 39 39 GLY H H 1 8.539 0.02 . 1 . . . . 39 G HN . 15372 1 400 . 1 1 39 39 GLY HA2 H 1 4.083 0.02 . 2 . . . . 39 G HA1 . 15372 1 401 . 1 1 39 39 GLY HA3 H 1 3.987 0.02 . 2 . . . . 39 G HA2 . 15372 1 402 . 1 1 39 39 GLY C C 13 174.305 0.5 . 1 . . . . 39 G C . 15372 1 403 . 1 1 39 39 GLY CA C 13 46.097 0.5 . 1 . . . . 39 G CA . 15372 1 404 . 1 1 39 39 GLY N N 15 110.116 0.35 . 1 . . . . 39 G N . 15372 1 405 . 1 1 40 40 CYS H H 1 7.959 0.02 . 1 . . . . 40 C HN . 15372 1 406 . 1 1 40 40 CYS HA H 1 3.933 0.02 . 1 . . . . 40 C HA . 15372 1 407 . 1 1 40 40 CYS HB2 H 1 2.974 0.02 . 2 . . . . 40 C HB2 . 15372 1 408 . 1 1 40 40 CYS HB3 H 1 2.659 0.02 . 2 . . . . 40 C HB3 . 15372 1 409 . 1 1 40 40 CYS C C 13 176.285 0.5 . 1 . . . . 40 C C . 15372 1 410 . 1 1 40 40 CYS CA C 13 59.324 0.5 . 1 . . . . 40 C CA . 15372 1 411 . 1 1 40 40 CYS CB C 13 38.632 0.5 . 1 . . . . 40 C CB . 15372 1 412 . 1 1 40 40 CYS N N 15 117.472 0.35 . 1 . . . . 40 C N . 15372 1 413 . 1 1 41 41 LYS H H 1 8.493 0.02 . 1 . . . . 41 K HN . 15372 1 414 . 1 1 41 41 LYS HA H 1 4.389 0.02 . 1 . . . . 41 K HA . 15372 1 415 . 1 1 41 41 LYS HB2 H 1 1.834 0.02 . 1 . . . . 41 K QB . 15372 1 416 . 1 1 41 41 LYS HB3 H 1 1.834 0.02 . 1 . . . . 41 K QB . 15372 1 417 . 1 1 41 41 LYS HG2 H 1 1.551 0.02 . 1 . . . . 41 K QG . 15372 1 418 . 1 1 41 41 LYS HG3 H 1 1.551 0.02 . 1 . . . . 41 K QG . 15372 1 419 . 1 1 41 41 LYS C C 13 180.907 0.5 . 1 . . . . 41 K C . 15372 1 420 . 1 1 41 41 LYS CA C 13 58.937 0.5 . 1 . . . . 41 K CA . 15372 1 421 . 1 1 41 41 LYS CB C 13 32.340 0.5 . 1 . . . . 41 K CB . 15372 1 422 . 1 1 41 41 LYS CD C 13 29.772 0.5 . 1 . . . . 41 K CD . 15372 1 423 . 1 1 41 41 LYS CE C 13 42.254 0.5 . 1 . . . . 41 K CE . 15372 1 424 . 1 1 41 41 LYS CG C 13 25.167 0.5 . 1 . . . . 41 K CG . 15372 1 425 . 1 1 41 41 LYS N N 15 118.794 0.35 . 1 . . . . 41 K N . 15372 1 426 . 1 1 42 42 GLY H H 1 7.846 0.02 . 1 . . . . 42 G HN . 15372 1 427 . 1 1 42 42 GLY HA2 H 1 3.949 0.02 . 2 . . . . 42 G HA1 . 15372 1 428 . 1 1 42 42 GLY HA3 H 1 3.672 0.02 . 2 . . . . 42 G HA2 . 15372 1 429 . 1 1 42 42 GLY C C 13 174.604 0.5 . 1 . . . . 42 G C . 15372 1 430 . 1 1 42 42 GLY CA C 13 47.000 0.5 . 1 . . . . 42 G CA . 15372 1 431 . 1 1 42 42 GLY N N 15 107.634 0.35 . 1 . . . . 42 G N . 15372 1 432 . 1 1 43 43 LYS H H 1 7.283 0.02 . 1 . . . . 43 K HN . 15372 1 433 . 1 1 43 43 LYS HA H 1 4.455 0.02 . 1 . . . . 43 K HA . 15372 1 434 . 1 1 43 43 LYS HB2 H 1 2.056 0.02 . 2 . . . . 43 K HB2 . 15372 1 435 . 1 1 43 43 LYS HB3 H 1 1.602 0.02 . 2 . . . . 43 K HB3 . 15372 1 436 . 1 1 43 43 LYS HE2 H 1 2.962 0.02 . 1 . . . . 43 K QE . 15372 1 437 . 1 1 43 43 LYS HE3 H 1 2.962 0.02 . 1 . . . . 43 K QE . 15372 1 438 . 1 1 43 43 LYS HG2 H 1 1.426 0.02 . 1 . . . . 43 K QG . 15372 1 439 . 1 1 43 43 LYS HG3 H 1 1.426 0.02 . 1 . . . . 43 K QG . 15372 1 440 . 1 1 43 43 LYS C C 13 176.289 0.5 . 1 . . . . 43 K C . 15372 1 441 . 1 1 43 43 LYS CA C 13 54.671 0.5 . 1 . . . . 43 K CA . 15372 1 442 . 1 1 43 43 LYS CB C 13 32.545 0.5 . 1 . . . . 43 K CB . 15372 1 443 . 1 1 43 43 LYS CD C 13 28.427 0.5 . 1 . . . . 43 K CD . 15372 1 444 . 1 1 43 43 LYS CE C 13 42.898 0.5 . 1 . . . . 43 K CE . 15372 1 445 . 1 1 43 43 LYS CG C 13 24.997 0.5 . 1 . . . . 43 K CG . 15372 1 446 . 1 1 43 43 LYS N N 15 117.605 0.35 . 1 . . . . 43 K N . 15372 1 447 . 1 1 44 44 GLY H H 1 7.852 0.02 . 1 . . . . 44 G HN . 15372 1 448 . 1 1 44 44 GLY HA2 H 1 4.226 0.02 . 2 . . . . 44 G HA1 . 15372 1 449 . 1 1 44 44 GLY HA3 H 1 3.852 0.02 . 2 . . . . 44 G HA2 . 15372 1 450 . 1 1 44 44 GLY C C 13 174.885 0.5 . 1 . . . . 44 G C . 15372 1 451 . 1 1 44 44 GLY CA C 13 45.887 0.5 . 1 . . . . 44 G CA . 15372 1 452 . 1 1 44 44 GLY N N 15 106.353 0.35 . 1 . . . . 44 G N . 15372 1 453 . 1 1 45 45 GLY H H 1 8.094 0.02 . 1 . . . . 45 G HN . 15372 1 454 . 1 1 45 45 GLY HA2 H 1 4.725 0.02 . 2 . . . . 45 G HA1 . 15372 1 455 . 1 1 45 45 GLY HA3 H 1 3.267 0.02 . 2 . . . . 45 G HA2 . 15372 1 456 . 1 1 45 45 GLY C C 13 172.289 0.5 . 1 . . . . 45 G C . 15372 1 457 . 1 1 45 45 GLY CA C 13 44.658 0.5 . 1 . . . . 45 G CA . 15372 1 458 . 1 1 45 45 GLY N N 15 108.196 0.35 . 1 . . . . 45 G N . 15372 1 459 . 1 1 46 46 GLU H H 1 9.027 0.02 . 1 . . . . 46 E HN . 15372 1 460 . 1 1 46 46 GLU HA H 1 4.576 0.02 . 1 . . . . 46 E HA . 15372 1 461 . 1 1 46 46 GLU HB2 H 1 1.935 0.02 . 2 . . . . 46 E HB2 . 15372 1 462 . 1 1 46 46 GLU HB3 H 1 1.873 0.02 . 2 . . . . 46 E HB3 . 15372 1 463 . 1 1 46 46 GLU HG2 H 1 2.243 0.02 . 2 . . . . 46 E HG2 . 15372 1 464 . 1 1 46 46 GLU HG3 H 1 2.173 0.02 . 2 . . . . 46 E HG3 . 15372 1 465 . 1 1 46 46 GLU C C 13 176.927 0.5 . 1 . . . . 46 E C . 15372 1 466 . 1 1 46 46 GLU CA C 13 55.005 0.5 . 1 . . . . 46 E CA . 15372 1 467 . 1 1 46 46 GLU CB C 13 34.776 0.5 . 1 . . . . 46 E CB . 15372 1 468 . 1 1 46 46 GLU CG C 13 36.686 0.5 . 1 . . . . 46 E CG . 15372 1 469 . 1 1 46 46 GLU N N 15 117.227 0.35 . 1 . . . . 46 E N . 15372 1 470 . 1 1 47 47 CYS H H 1 9.464 0.02 . 1 . . . . 47 C HN . 15372 1 471 . 1 1 47 47 CYS HA H 1 5.363 0.02 . 1 . . . . 47 C HA . 15372 1 472 . 1 1 47 47 CYS HB2 H 1 3.072 0.02 . 2 . . . . 47 C HB2 . 15372 1 473 . 1 1 47 47 CYS HB3 H 1 2.845 0.02 . 2 . . . . 47 C HB3 . 15372 1 474 . 1 1 47 47 CYS C C 13 174.559 0.5 . 1 . . . . 47 C C . 15372 1 475 . 1 1 47 47 CYS CA C 13 55.568 0.5 . 1 . . . . 47 C CA . 15372 1 476 . 1 1 47 47 CYS CB C 13 37.623 0.5 . 1 . . . . 47 C CB . 15372 1 477 . 1 1 47 47 CYS N N 15 129.581 0.35 . 1 . . . . 47 C N . 15372 1 478 . 1 1 48 48 ASN H H 1 9.791 0.02 . 1 . . . . 48 N HN . 15372 1 479 . 1 1 48 48 ASN HA H 1 5.281 0.02 . 1 . . . . 48 N HA . 15372 1 480 . 1 1 48 48 ASN HB2 H 1 2.593 0.02 . 2 . . . . 48 N HB2 . 15372 1 481 . 1 1 48 48 ASN HB3 H 1 2.435 0.02 . 2 . . . . 48 N HB3 . 15372 1 482 . 1 1 48 48 ASN HD21 H 1 6.761 0.02 . 2 . . . . 48 N HD21 . 15372 1 483 . 1 1 48 48 ASN HD22 H 1 7.986 0.02 . 2 . . . . 48 N HD22 . 15372 1 484 . 1 1 48 48 ASN N N 15 125.864 0.35 . 1 . . . . 48 N N . 15372 1 485 . 1 1 48 48 ASN ND2 N 15 112.547 0.35 . 1 . . . . 48 N ND2 . 15372 1 486 . 1 1 49 49 PRO HA H 1 4.725 0.02 . 1 . . . . 49 P HA . 15372 1 487 . 1 1 49 49 PRO HB2 H 1 2.126 0.02 . 1 . . . . 49 P HB2 . 15372 1 488 . 1 1 49 49 PRO HB3 H 1 2.129 0.02 . 2 . . . . 49 P HB3 . 15372 1 489 . 1 1 49 49 PRO HD2 H 1 3.939 0.02 . 2 . . . . 49 P HD2 . 15372 1 490 . 1 1 49 49 PRO HD3 H 1 3.643 0.02 . 2 . . . . 49 P HD3 . 15372 1 491 . 1 1 49 49 PRO HG2 H 1 2.518 0.02 . 1 . . . . 49 P QG . 15372 1 492 . 1 1 49 49 PRO HG3 H 1 2.518 0.02 . 1 . . . . 49 P QG . 15372 1 493 . 1 1 49 49 PRO C C 13 176.910 0.5 . 1 . . . . 49 P C . 15372 1 494 . 1 1 49 49 PRO CA C 13 63.224 0.5 . 1 . . . . 49 P CA . 15372 1 495 . 1 1 49 49 PRO CB C 13 33.044 0.5 . 1 . . . . 49 P CB . 15372 1 496 . 1 1 49 49 PRO CD C 13 50.944 0.5 . 1 . . . . 49 P CD . 15372 1 497 . 1 1 49 49 PRO CG C 13 28.354 0.5 . 1 . . . . 49 P CG . 15372 1 498 . 1 1 50 50 LEU H H 1 7.464 0.02 . 1 . . . . 50 L HN . 15372 1 499 . 1 1 50 50 LEU HA H 1 3.636 0.02 . 1 . . . . 50 L HA . 15372 1 500 . 1 1 50 50 LEU HB2 H 1 1.615 0.02 . 2 . . . . 50 L HB2 . 15372 1 501 . 1 1 50 50 LEU HB3 H 1 1.491 0.02 . 2 . . . . 50 L HB3 . 15372 1 502 . 1 1 50 50 LEU HD11 H 1 0.888 0.02 . 2 . . . . 50 L QD1 . 15372 1 503 . 1 1 50 50 LEU HD12 H 1 0.888 0.02 . 2 . . . . 50 L QD1 . 15372 1 504 . 1 1 50 50 LEU HD13 H 1 0.888 0.02 . 2 . . . . 50 L QD1 . 15372 1 505 . 1 1 50 50 LEU HD21 H 1 0.745 0.02 . 2 . . . . 50 L QD2 . 15372 1 506 . 1 1 50 50 LEU HD22 H 1 0.745 0.02 . 2 . . . . 50 L QD2 . 15372 1 507 . 1 1 50 50 LEU HD23 H 1 0.745 0.02 . 2 . . . . 50 L QD2 . 15372 1 508 . 1 1 50 50 LEU HG H 1 1.491 0.02 . 1 . . . . 50 L HG . 15372 1 509 . 1 1 50 50 LEU C C 13 177.206 0.5 . 1 . . . . 50 L C . 15372 1 510 . 1 1 50 50 LEU CA C 13 58.112 0.5 . 1 . . . . 50 L CA . 15372 1 511 . 1 1 50 50 LEU CB C 13 42.404 0.5 . 1 . . . . 50 L CB . 15372 1 512 . 1 1 50 50 LEU CD1 C 13 25.447 0.5 . 2 . . . . 50 L CD1 . 15372 1 513 . 1 1 50 50 LEU CD2 C 13 23.312 0.5 . 2 . . . . 50 L CD2 . 15372 1 514 . 1 1 50 50 LEU CG C 13 27.038 0.5 . 1 . . . . 50 L CG . 15372 1 515 . 1 1 50 50 LEU N N 15 117.740 0.35 . 1 . . . . 50 L N . 15372 1 516 . 1 1 51 51 ASP H H 1 8.163 0.02 . 1 . . . . 51 D HN . 15372 1 517 . 1 1 51 51 ASP HA H 1 4.403 0.02 . 1 . . . . 51 D HA . 15372 1 518 . 1 1 51 51 ASP HB2 H 1 2.783 0.02 . 2 . . . . 51 D HB2 . 15372 1 519 . 1 1 51 51 ASP HB3 H 1 2.579 0.02 . 2 . . . . 51 D HB3 . 15372 1 520 . 1 1 51 51 ASP C C 13 176.581 0.5 . 1 . . . . 51 D C . 15372 1 521 . 1 1 51 51 ASP CA C 13 54.242 0.5 . 1 . . . . 51 D CA . 15372 1 522 . 1 1 51 51 ASP CB C 13 40.235 0.5 . 1 . . . . 51 D CB . 15372 1 523 . 1 1 51 51 ASP N N 15 113.374 0.35 . 1 . . . . 51 D N . 15372 1 524 . 1 1 52 52 ARG H H 1 7.556 0.02 . 1 . . . . 52 R HN . 15372 1 525 . 1 1 52 52 ARG HA H 1 4.188 0.02 . 1 . . . . 52 R HA . 15372 1 526 . 1 1 52 52 ARG HB2 H 1 1.859 0.02 . 2 . . . . 52 R HB2 . 15372 1 527 . 1 1 52 52 ARG HB3 H 1 1.758 0.02 . 2 . . . . 52 R HB3 . 15372 1 528 . 1 1 52 52 ARG HD2 H 1 3.344 0.02 . 2 . . . . 52 R HD2 . 15372 1 529 . 1 1 52 52 ARG HD3 H 1 3.284 0.02 . 2 . . . . 52 R HD3 . 15372 1 530 . 1 1 52 52 ARG HE H 1 7.331 0.02 . 1 . . . . 52 R HE . 15372 1 531 . 1 1 52 52 ARG HG2 H 1 1.801 0.02 . 2 . . . . 52 R HG2 . 15372 1 532 . 1 1 52 52 ARG HG3 H 1 1.661 0.02 . 2 . . . . 52 R HG3 . 15372 1 533 . 1 1 52 52 ARG C C 13 176.052 0.5 . 1 . . . . 52 R C . 15372 1 534 . 1 1 52 52 ARG CA C 13 55.875 0.5 . 1 . . . . 52 R CA . 15372 1 535 . 1 1 52 52 ARG CB C 13 31.039 0.5 . 1 . . . . 52 R CB . 15372 1 536 . 1 1 52 52 ARG CD C 13 43.058 0.5 . 1 . . . . 52 R CD . 15372 1 537 . 1 1 52 52 ARG CG C 13 27.371 0.5 . 1 . . . . 52 R CG . 15372 1 538 . 1 1 52 52 ARG N N 15 121.820 0.35 . 1 . . . . 52 R N . 15372 1 539 . 1 1 52 52 ARG NE N 15 132.294 0.35 . 1 . . . . 52 R NE . 15372 1 540 . 1 1 53 53 GLN H H 1 8.962 0.02 . 1 . . . . 53 Q HN . 15372 1 541 . 1 1 53 53 GLN HA H 1 4.485 0.02 . 1 . . . . 53 Q HA . 15372 1 542 . 1 1 53 53 GLN HB2 H 1 2.066 0.02 . 1 . . . . 53 Q QB . 15372 1 543 . 1 1 53 53 GLN HB3 H 1 2.066 0.02 . 1 . . . . 53 Q QB . 15372 1 544 . 1 1 53 53 GLN HE21 H 1 6.833 0.02 . 2 . . . . 53 Q HE21 . 15372 1 545 . 1 1 53 53 GLN HE22 H 1 7.508 0.02 . 2 . . . . 53 Q HE22 . 15372 1 546 . 1 1 53 53 GLN HG2 H 1 2.424 0.02 . 2 . . . . 53 Q HG2 . 15372 1 547 . 1 1 53 53 GLN HG3 H 1 2.361 0.02 . 2 . . . . 53 Q HG3 . 15372 1 548 . 1 1 53 53 GLN C C 13 175.141 0.5 . 1 . . . . 53 Q C . 15372 1 549 . 1 1 53 53 GLN CA C 13 56.006 0.5 . 1 . . . . 53 Q CA . 15372 1 550 . 1 1 53 53 GLN CB C 13 28.080 0.5 . 1 . . . . 53 Q CB . 15372 1 551 . 1 1 53 53 GLN CG C 13 34.040 0.5 . 1 . . . . 53 Q CG . 15372 1 552 . 1 1 53 53 GLN N N 15 127.783 0.35 . 1 . . . . 53 Q N . 15372 1 553 . 1 1 53 53 GLN NE2 N 15 112.169 0.35 . 1 . . . . 53 Q NE2 . 15372 1 554 . 1 1 54 54 CYS H H 1 8.067 0.02 . 1 . . . . 54 C HN . 15372 1 555 . 1 1 54 54 CYS HA H 1 4.758 0.02 . 1 . . . . 54 C HA . 15372 1 556 . 1 1 54 54 CYS HB2 H 1 3.058 0.02 . 2 . . . . 54 C HB2 . 15372 1 557 . 1 1 54 54 CYS HB3 H 1 2.788 0.02 . 2 . . . . 54 C HB3 . 15372 1 558 . 1 1 54 54 CYS C C 13 171.469 0.5 . 1 . . . . 54 C C . 15372 1 559 . 1 1 54 54 CYS CA C 13 54.032 0.5 . 1 . . . . 54 C CA . 15372 1 560 . 1 1 54 54 CYS CB C 13 43.805 0.5 . 1 . . . . 54 C CB . 15372 1 561 . 1 1 54 54 CYS N N 15 120.676 0.35 . 1 . . . . 54 C N . 15372 1 562 . 1 1 55 55 LYS H H 1 8.666 0.02 . 1 . . . . 55 K HN . 15372 1 563 . 1 1 55 55 LYS HA H 1 4.272 0.02 . 1 . . . . 55 K HA . 15372 1 564 . 1 1 55 55 LYS HB2 H 1 1.823 0.02 . 2 . . . . 55 K HB2 . 15372 1 565 . 1 1 55 55 LYS HB3 H 1 1.647 0.02 . 2 . . . . 55 K HB3 . 15372 1 566 . 1 1 55 55 LYS HD2 H 1 1.577 0.02 . 1 . . . . 55 K QD . 15372 1 567 . 1 1 55 55 LYS HD3 H 1 1.577 0.02 . 1 . . . . 55 K QD . 15372 1 568 . 1 1 55 55 LYS HE2 H 1 2.944 0.02 . 1 . . . . 55 K QE . 15372 1 569 . 1 1 55 55 LYS HE3 H 1 2.944 0.02 . 1 . . . . 55 K QE . 15372 1 570 . 1 1 55 55 LYS HG2 H 1 1.340 0.02 . 2 . . . . 55 K HG2 . 15372 1 571 . 1 1 55 55 LYS HG3 H 1 1.204 0.02 . 2 . . . . 55 K HG3 . 15372 1 572 . 1 1 55 55 LYS C C 13 173.031 0.5 . 1 . . . . 55 K C . 15372 1 573 . 1 1 55 55 LYS CA C 13 56.356 0.5 . 1 . . . . 55 K CA . 15372 1 574 . 1 1 55 55 LYS CB C 13 31.689 0.5 . 1 . . . . 55 K CB . 15372 1 575 . 1 1 55 55 LYS CD C 13 29.702 0.5 . 1 . . . . 55 K CD . 15372 1 576 . 1 1 55 55 LYS CE C 13 42.368 0.5 . 1 . . . . 55 K CE . 15372 1 577 . 1 1 55 55 LYS CG C 13 24.872 0.5 . 1 . . . . 55 K CG . 15372 1 578 . 1 1 55 55 LYS N N 15 123.037 0.35 . 1 . . . . 55 K N . 15372 1 579 . 1 1 56 56 GLU H H 1 8.454 0.02 . 1 . . . . 56 E HN . 15372 1 580 . 1 1 56 56 GLU HA H 1 4.744 0.02 . 1 . . . . 56 E HA . 15372 1 581 . 1 1 56 56 GLU HB2 H 1 1.875 0.02 . 2 . . . . 56 E HB2 . 15372 1 582 . 1 1 56 56 GLU HB3 H 1 1.840 0.02 . 2 . . . . 56 E HB3 . 15372 1 583 . 1 1 56 56 GLU HG2 H 1 2.178 0.02 . 1 . . . . 56 E QG . 15372 1 584 . 1 1 56 56 GLU HG3 H 1 2.178 0.02 . 1 . . . . 56 E QG . 15372 1 585 . 1 1 56 56 GLU C C 13 177.082 0.5 . 1 . . . . 56 E C . 15372 1 586 . 1 1 56 56 GLU CA C 13 55.389 0.5 . 1 . . . . 56 E CA . 15372 1 587 . 1 1 56 56 GLU CB C 13 31.747 0.5 . 1 . . . . 56 E CB . 15372 1 588 . 1 1 56 56 GLU CG C 13 36.612 0.5 . 1 . . . . 56 E CG . 15372 1 589 . 1 1 56 56 GLU N N 15 129.319 0.35 . 1 . . . . 56 E N . 15372 1 590 . 1 1 57 57 LEU H H 1 8.648 0.02 . 1 . . . . 57 L HN . 15372 1 591 . 1 1 57 57 LEU HA H 1 4.587 0.02 . 1 . . . . 57 L HA . 15372 1 592 . 1 1 57 57 LEU HB2 H 1 1.540 0.02 . 2 . . . . 57 L HB2 . 15372 1 593 . 1 1 57 57 LEU HB3 H 1 1.201 0.02 . 2 . . . . 57 L HB3 . 15372 1 594 . 1 1 57 57 LEU HD11 H 1 0.813 0.02 . 2 . . . . 57 L QD1 . 15372 1 595 . 1 1 57 57 LEU HD12 H 1 0.813 0.02 . 2 . . . . 57 L QD1 . 15372 1 596 . 1 1 57 57 LEU HD13 H 1 0.813 0.02 . 2 . . . . 57 L QD1 . 15372 1 597 . 1 1 57 57 LEU HD21 H 1 0.784 0.02 . 2 . . . . 57 L QD2 . 15372 1 598 . 1 1 57 57 LEU HD22 H 1 0.784 0.02 . 2 . . . . 57 L QD2 . 15372 1 599 . 1 1 57 57 LEU HD23 H 1 0.784 0.02 . 2 . . . . 57 L QD2 . 15372 1 600 . 1 1 57 57 LEU HG H 1 1.420 0.02 . 1 . . . . 57 L HG . 15372 1 601 . 1 1 57 57 LEU C C 13 176.109 0.5 . 1 . . . . 57 L C . 15372 1 602 . 1 1 57 57 LEU CA C 13 53.125 0.5 . 1 . . . . 57 L CA . 15372 1 603 . 1 1 57 57 LEU CB C 13 40.818 0.5 . 1 . . . . 57 L CB . 15372 1 604 . 1 1 57 57 LEU CD1 C 13 24.740 0.5 . 2 . . . . 57 L CD1 . 15372 1 605 . 1 1 57 57 LEU CG C 13 27.621 0.5 . 1 . . . . 57 L CG . 15372 1 606 . 1 1 57 57 LEU N N 15 129.908 0.35 . 1 . . . . 57 L N . 15372 1 607 . 1 1 58 58 GLN H H 1 8.080 0.02 . 1 . . . . 58 Q HN . 15372 1 608 . 1 1 58 58 GLN HA H 1 3.967 0.02 . 1 . . . . 58 Q HA . 15372 1 609 . 1 1 58 58 GLN HB2 H 1 2.077 0.02 . 2 . . . . 58 Q HB2 . 15372 1 610 . 1 1 58 58 GLN HB3 H 1 1.968 0.02 . 2 . . . . 58 Q HB3 . 15372 1 611 . 1 1 58 58 GLN HE21 H 1 6.827 0.02 . 2 . . . . 58 Q HE21 . 15372 1 612 . 1 1 58 58 GLN HE22 H 1 7.587 0.02 . 2 . . . . 58 Q HE22 . 15372 1 613 . 1 1 58 58 GLN HG2 H 1 2.381 0.02 . 1 . . . . 58 Q QG . 15372 1 614 . 1 1 58 58 GLN HG3 H 1 2.381 0.02 . 1 . . . . 58 Q QG . 15372 1 615 . 1 1 58 58 GLN C C 13 178.413 0.5 . 1 . . . . 58 Q C . 15372 1 616 . 1 1 58 58 GLN CA C 13 60.633 0.5 . 1 . . . . 58 Q CA . 15372 1 617 . 1 1 58 58 GLN CB C 13 28.800 0.5 . 1 . . . . 58 Q CB . 15372 1 618 . 1 1 58 58 GLN CG C 13 34.295 0.5 . 1 . . . . 58 Q CG . 15372 1 619 . 1 1 58 58 GLN N N 15 122.793 0.35 . 1 . . . . 58 Q N . 15372 1 620 . 1 1 58 58 GLN NE2 N 15 111.783 0.35 . 1 . . . . 58 Q NE2 . 15372 1 621 . 1 1 59 59 ALA H H 1 8.919 0.02 . 1 . . . . 59 A HN . 15372 1 622 . 1 1 59 59 ALA HA H 1 4.165 0.02 . 1 . . . . 59 A HA . 15372 1 623 . 1 1 59 59 ALA HB1 H 1 1.425 0.02 . 1 . . . . 59 A QB . 15372 1 624 . 1 1 59 59 ALA HB2 H 1 1.425 0.02 . 1 . . . . 59 A QB . 15372 1 625 . 1 1 59 59 ALA HB3 H 1 1.425 0.02 . 1 . . . . 59 A QB . 15372 1 626 . 1 1 59 59 ALA C C 13 178.491 0.5 . 1 . . . . 59 A C . 15372 1 627 . 1 1 59 59 ALA CA C 13 54.806 0.5 . 1 . . . . 59 A CA . 15372 1 628 . 1 1 59 59 ALA CB C 13 19.061 0.5 . 1 . . . . 59 A CB . 15372 1 629 . 1 1 59 59 ALA N N 15 120.162 0.35 . 1 . . . . 59 A N . 15372 1 630 . 1 1 60 60 GLU H H 1 7.586 0.02 . 1 . . . . 60 E HN . 15372 1 631 . 1 1 60 60 GLU HA H 1 4.979 0.02 . 1 . . . . 60 E HA . 15372 1 632 . 1 1 60 60 GLU HB2 H 1 1.707 0.02 . 2 . . . . 60 E HB2 . 15372 1 633 . 1 1 60 60 GLU HB3 H 1 2.032 0.02 . 2 . . . . 60 E HB3 . 15372 1 634 . 1 1 60 60 GLU HG2 H 1 2.099 0.02 . 1 . . . . 60 E QG . 15372 1 635 . 1 1 60 60 GLU HG3 H 1 2.099 0.02 . 1 . . . . 60 E QG . 15372 1 636 . 1 1 60 60 GLU C C 13 179.093 0.5 . 1 . . . . 60 E C . 15372 1 637 . 1 1 60 60 GLU CA C 13 54.679 0.5 . 1 . . . . 60 E CA . 15372 1 638 . 1 1 60 60 GLU CB C 13 30.933 0.5 . 1 . . . . 60 E CB . 15372 1 639 . 1 1 60 60 GLU CG C 13 35.249 0.5 . 1 . . . . 60 E CG . 15372 1 640 . 1 1 60 60 GLU N N 15 111.041 0.35 . 1 . . . . 60 E N . 15372 1 641 . 1 1 61 61 SER H H 1 7.948 0.02 . 1 . . . . 61 S HN . 15372 1 642 . 1 1 61 61 SER HA H 1 4.106 0.02 . 1 . . . . 61 S HA . 15372 1 643 . 1 1 61 61 SER HB2 H 1 4.167 0.02 . 1 . . . . 61 S QB . 15372 1 644 . 1 1 61 61 SER HB3 H 1 4.167 0.02 . 1 . . . . 61 S QB . 15372 1 645 . 1 1 61 61 SER C C 13 176.082 0.5 . 1 . . . . 61 S C . 15372 1 646 . 1 1 61 61 SER CA C 13 63.868 0.5 . 1 . . . . 61 S CA . 15372 1 647 . 1 1 61 61 SER CB C 13 62.896 0.5 . 1 . . . . 61 S CB . 15372 1 648 . 1 1 61 61 SER N N 15 121.725 0.35 . 1 . . . . 61 S N . 15372 1 649 . 1 1 62 62 ALA H H 1 8.874 0.02 . 1 . . . . 62 A HN . 15372 1 650 . 1 1 62 62 ALA HA H 1 4.219 0.02 . 1 . . . . 62 A HA . 15372 1 651 . 1 1 62 62 ALA HB1 H 1 1.441 0.02 . 1 . . . . 62 A QB . 15372 1 652 . 1 1 62 62 ALA HB2 H 1 1.441 0.02 . 1 . . . . 62 A QB . 15372 1 653 . 1 1 62 62 ALA HB3 H 1 1.441 0.02 . 1 . . . . 62 A QB . 15372 1 654 . 1 1 62 62 ALA C C 13 179.966 0.5 . 1 . . . . 62 A C . 15372 1 655 . 1 1 62 62 ALA CA C 13 55.189 0.5 . 1 . . . . 62 A CA . 15372 1 656 . 1 1 62 62 ALA CB C 13 17.658 0.5 . 1 . . . . 62 A CB . 15372 1 657 . 1 1 62 62 ALA N N 15 124.831 0.35 . 1 . . . . 62 A N . 15372 1 658 . 1 1 63 63 SER H H 1 7.825 0.02 . 1 . . . . 63 S HN . 15372 1 659 . 1 1 63 63 SER HA H 1 4.353 0.02 . 1 . . . . 63 S HA . 15372 1 660 . 1 1 63 63 SER HB2 H 1 4.192 0.02 . 1 . . . . 63 S QB . 15372 1 661 . 1 1 63 63 SER HB3 H 1 4.192 0.02 . 1 . . . . 63 S QB . 15372 1 662 . 1 1 63 63 SER C C 13 175.627 0.5 . 1 . . . . 63 S C . 15372 1 663 . 1 1 63 63 SER CA C 13 60.785 0.5 . 1 . . . . 63 S CA . 15372 1 664 . 1 1 63 63 SER CB C 13 64.097 0.5 . 1 . . . . 63 S CB . 15372 1 665 . 1 1 63 63 SER N N 15 113.211 0.35 . 1 . . . . 63 S N . 15372 1 666 . 1 1 64 64 CYS H H 1 7.761 0.02 . 1 . . . . 64 C HN . 15372 1 667 . 1 1 64 64 CYS HA H 1 4.736 0.02 . 1 . . . . 64 C HA . 15372 1 668 . 1 1 64 64 CYS HB2 H 1 3.052 0.02 . 2 . . . . 64 C HB2 . 15372 1 669 . 1 1 64 64 CYS HB3 H 1 2.869 0.02 . 2 . . . . 64 C HB3 . 15372 1 670 . 1 1 64 64 CYS C C 13 174.994 0.5 . 1 . . . . 64 C C . 15372 1 671 . 1 1 64 64 CYS CA C 13 55.364 0.5 . 1 . . . . 64 C CA . 15372 1 672 . 1 1 64 64 CYS CB C 13 38.530 0.5 . 1 . . . . 64 C CB . 15372 1 673 . 1 1 64 64 CYS N N 15 119.991 0.35 . 1 . . . . 64 C N . 15372 1 674 . 1 1 65 65 GLY H H 1 7.520 0.02 . 1 . . . . 65 G HN . 15372 1 675 . 1 1 65 65 GLY HA2 H 1 4.212 0.02 . 2 . . . . 65 G HA1 . 15372 1 676 . 1 1 65 65 GLY HA3 H 1 3.863 0.02 . 2 . . . . 65 G HA2 . 15372 1 677 . 1 1 65 65 GLY C C 13 172.915 0.5 . 1 . . . . 65 G C . 15372 1 678 . 1 1 65 65 GLY CA C 13 44.366 0.5 . 1 . . . . 65 G CA . 15372 1 679 . 1 1 65 65 GLY N N 15 106.807 0.35 . 1 . . . . 65 G N . 15372 1 680 . 1 1 66 66 LYS H H 1 8.267 0.02 . 1 . . . . 66 K HN . 15372 1 681 . 1 1 66 66 LYS HA H 1 4.081 0.02 . 1 . . . . 66 K HA . 15372 1 682 . 1 1 66 66 LYS HB2 H 1 1.807 0.02 . 2 . . . . 66 K HB2 . 15372 1 683 . 1 1 66 66 LYS HB3 H 1 1.764 0.02 . 2 . . . . 66 K HB3 . 15372 1 684 . 1 1 66 66 LYS HG2 H 1 1.505 0.02 . 2 . . . . 66 K HG2 . 15372 1 685 . 1 1 66 66 LYS HG3 H 1 1.418 0.02 . 2 . . . . 66 K HG3 . 15372 1 686 . 1 1 66 66 LYS C C 13 178.702 0.5 . 1 . . . . 66 K C . 15372 1 687 . 1 1 66 66 LYS CA C 13 58.241 0.5 . 1 . . . . 66 K CA . 15372 1 688 . 1 1 66 66 LYS CB C 13 32.641 0.5 . 1 . . . . 66 K CB . 15372 1 689 . 1 1 66 66 LYS CD C 13 29.624 0.5 . 1 . . . . 66 K CD . 15372 1 690 . 1 1 66 66 LYS CE C 13 42.398 0.5 . 1 . . . . 66 K CE . 15372 1 691 . 1 1 66 66 LYS CG C 13 24.841 0.5 . 1 . . . . 66 K CG . 15372 1 692 . 1 1 66 66 LYS N N 15 119.181 0.35 . 1 . . . . 66 K N . 15372 1 693 . 1 1 67 67 GLY H H 1 9.284 0.02 . 1 . . . . 67 G HN . 15372 1 694 . 1 1 67 67 GLY HA2 H 1 4.192 0.02 . 2 . . . . 67 G HA1 . 15372 1 695 . 1 1 67 67 GLY HA3 H 1 3.696 0.02 . 2 . . . . 67 G HA2 . 15372 1 696 . 1 1 67 67 GLY C C 13 173.817 0.5 . 1 . . . . 67 G C . 15372 1 697 . 1 1 67 67 GLY CA C 13 45.935 0.5 . 1 . . . . 67 G CA . 15372 1 698 . 1 1 67 67 GLY N N 15 112.948 0.35 . 1 . . . . 67 G N . 15372 1 699 . 1 1 68 68 GLN H H 1 7.793 0.02 . 1 . . . . 68 Q HN . 15372 1 700 . 1 1 68 68 GLN HA H 1 5.158 0.02 . 1 . . . . 68 Q HA . 15372 1 701 . 1 1 68 68 GLN HB2 H 1 1.894 0.02 . 2 . . . . 68 Q HB2 . 15372 1 702 . 1 1 68 68 GLN HB3 H 1 1.737 0.02 . 2 . . . . 68 Q HB3 . 15372 1 703 . 1 1 68 68 GLN HE21 H 1 6.484 0.02 . 2 . . . . 68 Q HE21 . 15372 1 704 . 1 1 68 68 GLN HE22 H 1 7.250 0.02 . 2 . . . . 68 Q HE22 . 15372 1 705 . 1 1 68 68 GLN HG2 H 1 2.145 0.02 . 2 . . . . 68 Q HG2 . 15372 1 706 . 1 1 68 68 GLN HG3 H 1 1.852 0.02 . 2 . . . . 68 Q HG3 . 15372 1 707 . 1 1 68 68 GLN C C 13 173.101 0.5 . 1 . . . . 68 Q C . 15372 1 708 . 1 1 68 68 GLN CA C 13 54.658 0.5 . 1 . . . . 68 Q CA . 15372 1 709 . 1 1 68 68 GLN CB C 13 34.783 0.5 . 1 . . . . 68 Q CB . 15372 1 710 . 1 1 68 68 GLN N N 15 118.408 0.35 . 1 . . . . 68 Q N . 15372 1 711 . 1 1 68 68 GLN NE2 N 15 109.994 0.35 . 1 . . . . 68 Q NE2 . 15372 1 712 . 1 1 69 69 LYS H H 1 9.464 0.02 . 1 . . . . 69 K HN . 15372 1 713 . 1 1 69 69 LYS HA H 1 4.665 0.02 . 1 . . . . 69 K HA . 15372 1 714 . 1 1 69 69 LYS HB2 H 1 1.838 0.02 . 2 . . . . 69 K HB2 . 15372 1 715 . 1 1 69 69 LYS HB3 H 1 1.732 0.02 . 2 . . . . 69 K HB3 . 15372 1 716 . 1 1 69 69 LYS HG2 H 1 1.611 0.02 . 2 . . . . 69 K HG2 . 15372 1 717 . 1 1 69 69 LYS HG3 H 1 1.491 0.02 . 2 . . . . 69 K HG3 . 15372 1 718 . 1 1 69 69 LYS C C 13 172.805 0.5 . 1 . . . . 69 K C . 15372 1 719 . 1 1 69 69 LYS CA C 13 53.947 0.5 . 1 . . . . 69 K CA . 15372 1 720 . 1 1 69 69 LYS CB C 13 36.169 0.5 . 1 . . . . 69 K CB . 15372 1 721 . 1 1 69 69 LYS N N 15 115.158 0.35 . 1 . . . . 69 K N . 15372 1 722 . 1 1 70 70 CYS H H 1 9.132 0.02 . 1 . . . . 70 C HN . 15372 1 723 . 1 1 70 70 CYS HA H 1 4.886 0.02 . 1 . . . . 70 C HA . 15372 1 724 . 1 1 70 70 CYS HB2 H 1 3.277 0.02 . 2 . . . . 70 C HB2 . 15372 1 725 . 1 1 70 70 CYS HB3 H 1 2.512 0.02 . 2 . . . . 70 C HB3 . 15372 1 726 . 1 1 70 70 CYS C C 13 173.966 0.5 . 1 . . . . 70 C C . 15372 1 727 . 1 1 70 70 CYS CA C 13 55.275 0.5 . 1 . . . . 70 C CA . 15372 1 728 . 1 1 70 70 CYS CB C 13 38.909 0.5 . 1 . . . . 70 C CB . 15372 1 729 . 1 1 70 70 CYS N N 15 121.865 0.35 . 1 . . . . 70 C N . 15372 1 730 . 1 1 71 71 CYS H H 1 8.786 0.02 . 1 . . . . 71 C HN . 15372 1 731 . 1 1 71 71 CYS HA H 1 5.069 0.02 . 1 . . . . 71 C HA . 15372 1 732 . 1 1 71 71 CYS HB2 H 1 2.729 0.02 . 2 . . . . 71 C HB2 . 15372 1 733 . 1 1 71 71 CYS HB3 H 1 2.353 0.02 . 2 . . . . 71 C HB3 . 15372 1 734 . 1 1 71 71 CYS C C 13 173.672 0.5 . 1 . . . . 71 C C . 15372 1 735 . 1 1 71 71 CYS CA C 13 53.513 0.5 . 1 . . . . 71 C CA . 15372 1 736 . 1 1 71 71 CYS CB C 13 41.076 0.5 . 1 . . . . 71 C CB . 15372 1 737 . 1 1 71 71 CYS N N 15 127.839 0.35 . 1 . . . . 71 C N . 15372 1 738 . 1 1 72 72 VAL H H 1 8.485 0.02 . 1 . . . . 72 V HN . 15372 1 739 . 1 1 72 72 VAL HA H 1 4.255 0.02 . 1 . . . . 72 V HA . 15372 1 740 . 1 1 72 72 VAL HB H 1 1.870 0.02 . 1 . . . . 72 V HB . 15372 1 741 . 1 1 72 72 VAL HG11 H 1 0.808 0.02 . 2 . . . . 72 V QG1 . 15372 1 742 . 1 1 72 72 VAL HG12 H 1 0.808 0.02 . 2 . . . . 72 V QG1 . 15372 1 743 . 1 1 72 72 VAL HG13 H 1 0.808 0.02 . 2 . . . . 72 V QG1 . 15372 1 744 . 1 1 72 72 VAL HG21 H 1 0.789 0.02 . 2 . . . . 72 V QG2 . 15372 1 745 . 1 1 72 72 VAL HG22 H 1 0.789 0.02 . 2 . . . . 72 V QG2 . 15372 1 746 . 1 1 72 72 VAL HG23 H 1 0.789 0.02 . 2 . . . . 72 V QG2 . 15372 1 747 . 1 1 72 72 VAL C C 13 174.816 0.5 . 1 . . . . 72 V C . 15372 1 748 . 1 1 72 72 VAL CA C 13 61.653 0.5 . 1 . . . . 72 V CA . 15372 1 749 . 1 1 72 72 VAL CB C 13 34.204 0.5 . 1 . . . . 72 V CB . 15372 1 750 . 1 1 72 72 VAL CG1 C 13 21.412 0.5 . 2 . . . . 72 V CG1 . 15372 1 751 . 1 1 72 72 VAL N N 15 117.742 0.35 . 1 . . . . 72 V N . 15372 1 752 . 1 1 73 73 TRP H H 1 8.700 0.02 . 1 . . . . 73 W HN . 15372 1 753 . 1 1 73 73 TRP HA H 1 4.857 0.02 . 1 . . . . 73 W HA . 15372 1 754 . 1 1 73 73 TRP HB2 H 1 3.298 0.02 . 2 . . . . 73 W HB2 . 15372 1 755 . 1 1 73 73 TRP HB3 H 1 2.994 0.02 . 2 . . . . 73 W HB3 . 15372 1 756 . 1 1 73 73 TRP HD1 H 1 7.165 0.02 . 1 . . . . 73 W HD1 . 15372 1 757 . 1 1 73 73 TRP HE1 H 1 10.050 0.02 . 1 . . . . 73 W HE1 . 15372 1 758 . 1 1 73 73 TRP HE3 H 1 7.696 0.02 . 1 . . . . 73 W HE3 . 15372 1 759 . 1 1 73 73 TRP HH2 H 1 7.327 0.02 . 1 . . . . 73 W HH2 . 15372 1 760 . 1 1 73 73 TRP HZ2 H 1 7.329 0.02 . 1 . . . . 73 W HZ2 . 15372 1 761 . 1 1 73 73 TRP HZ3 H 1 7.115 0.02 . 1 . . . . 73 W HZ3 . 15372 1 762 . 1 1 73 73 TRP C C 13 175.663 0.5 . 1 . . . . 73 W C . 15372 1 763 . 1 1 73 73 TRP CA C 13 56.631 0.5 . 1 . . . . 73 W CA . 15372 1 764 . 1 1 73 73 TRP CB C 13 30.661 0.5 . 1 . . . . 73 W CB . 15372 1 765 . 1 1 73 73 TRP N N 15 126.523 0.35 . 1 . . . . 73 W N . 15372 1 766 . 1 1 73 73 TRP NE1 N 15 128.774 0.35 . 1 . . . . 73 W NE1 . 15372 1 767 . 1 1 74 74 LEU H H 1 8.296 0.02 . 1 . . . . 74 L HN . 15372 1 768 . 1 1 74 74 LEU HA H 1 4.359 0.02 . 1 . . . . 74 L HA . 15372 1 769 . 1 1 74 74 LEU HB2 H 1 1.615 0.02 . 2 . . . . 74 L HB2 . 15372 1 770 . 1 1 74 74 LEU HB3 H 1 1.561 0.02 . 2 . . . . 74 L HB3 . 15372 1 771 . 1 1 74 74 LEU HD11 H 1 0.910 0.02 . 2 . . . . 74 L QD1 . 15372 1 772 . 1 1 74 74 LEU HD12 H 1 0.910 0.02 . 2 . . . . 74 L QD1 . 15372 1 773 . 1 1 74 74 LEU HD13 H 1 0.910 0.02 . 2 . . . . 74 L QD1 . 15372 1 774 . 1 1 74 74 LEU HD21 H 1 0.850 0.02 . 2 . . . . 74 L QD2 . 15372 1 775 . 1 1 74 74 LEU HD22 H 1 0.850 0.02 . 2 . . . . 74 L QD2 . 15372 1 776 . 1 1 74 74 LEU HD23 H 1 0.850 0.02 . 2 . . . . 74 L QD2 . 15372 1 777 . 1 1 74 74 LEU HG H 1 1.560 0.02 . 1 . . . . 74 L HG . 15372 1 778 . 1 1 74 74 LEU C C 13 176.243 0.5 . 1 . . . . 74 L C . 15372 1 779 . 1 1 74 74 LEU CA C 13 55.486 0.5 . 1 . . . . 74 L CA . 15372 1 780 . 1 1 74 74 LEU CB C 13 42.568 0.5 . 1 . . . . 74 L CB . 15372 1 781 . 1 1 74 74 LEU CD1 C 13 25.106 0.5 . 2 . . . . 74 L CD1 . 15372 1 782 . 1 1 74 74 LEU CD2 C 13 23.722 0.5 . 2 . . . . 74 L CD2 . 15372 1 783 . 1 1 74 74 LEU CG C 13 27.273 0.5 . 1 . . . . 74 L CG . 15372 1 784 . 1 1 74 74 LEU N N 15 124.477 0.35 . 1 . . . . 74 L N . 15372 1 785 . 1 1 75 75 HIS H H 1 7.977 0.02 . 1 . . . . 75 H HN . 15372 1 786 . 1 1 75 75 HIS HA H 1 4.428 0.02 . 1 . . . . 75 H HA . 15372 1 787 . 1 1 75 75 HIS HB2 H 1 3.150 0.02 . 2 . . . . 75 H HB2 . 15372 1 788 . 1 1 75 75 HIS HB3 H 1 3.031 0.02 . 2 . . . . 75 H HB3 . 15372 1 789 . 1 1 75 75 HIS HE2 H 1 8.323 0.02 . 3 . . . . 75 H HE2 . 15372 1 790 . 1 1 75 75 HIS HE1 H 1 8.323 0.02 . 3 . . . . 75 H HE1 . 15372 1 791 . 1 1 75 75 HIS HD2 H 1 6.940 0.02 . 3 . . . . 75 H HD2 . 15372 1 792 . 1 1 75 75 HIS HD1 H 1 6.940 0.02 . 3 . . . . 75 H HD1 . 15372 1 793 . 1 1 75 75 HIS N N 15 124.219 0.35 . 1 . . . . 75 H N . 15372 1 stop_ save_