data_18145 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18145 _Entry.Title ; Solution NMR Structure of DE NOVO DESIGNED PROTEIN, IF3-like fold, Northeast Structural Genomics Consortium Target OR135 (CASD target) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-12-15 _Entry.Accession_date 2011-12-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details 'PSI-BIO target' _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 Gaohua Liu . . . 18145 2 Nobuyasu Koga . . . 18145 3 Rie Koga . . . 18145 4 Rong Xiao . . . 18145 5 Hsiau-Wei Lee . . . 18145 6 Haleema Janjua . . . 18145 7 Eitan Kohan . . . 18145 8 Thomas Acton . B. . 18145 9 John Everett . K. . 18145 10 David Baker . . . 18145 11 Gaetano Montelione . T. . 18145 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 18145 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG)' . 18145 'Protein NMR' . 18145 'Protein Structure Initiative' . 18145 PSI-Biology . 18145 'Structural Genomics' . 18145 'Target OR135' . 18145 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18145 RDCs 2 18145 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 351 18145 '15N chemical shifts' 85 18145 '1H chemical shifts' 580 18145 'residual dipolar couplings' 116 18145 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 . . 2012-12-12 2011-12-15 update BMRB 'update entry citation' 18145 1 . . 2012-01-31 2011-12-15 original author 'original release' 18145 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LN3 'BMRB Entry Tracking System' 18145 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18145 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23135467 _Citation.Full_citation . _Citation.Title 'Principles for designing ideal protein structures' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 491 _Citation.Journal_issue 7423 _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 222 _Citation.Page_last 227 _Citation.Year 2012 _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 Nobuyasu Koga . . . 18145 1 2 Rie Tatsumi-Koga . . . 18145 1 3 Gaohua Liu . . . 18145 1 4 Rong Xiao . . . 18145 1 5 Thomas Acton . B. . 18145 1 6 Gaetano Montelione . T. . 18145 1 7 David Baker . . . 18145 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18145 _Assembly.ID 1 _Assembly.Name OR135 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 OR135 1 $OR135 A . yes native no no . . . 18145 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_OR135 _Entity.Sf_category entity _Entity.Sf_framecode OR135 _Entity.Entry_ID 18145 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name OR135 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGLTRTITSQNKEELLEIAL KFISQGLDLEVEFDSTDDKE IEEFERDMEDLAKKTGVQIQ KQWQGNKLRIRLKGSLEHHH HHH ; _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 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9797.112 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2LN3 . "Solution Nmr Structure Of De Novo Designed Protein, If3-like Fold, Northeast Structural Genomics Consortium Target Or135 (casd " . . . . . 100.00 83 100.00 100.00 6.51e-51 . . . . 18145 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 . MET . 18145 1 2 . GLY . 18145 1 3 . LEU . 18145 1 4 . THR . 18145 1 5 . ARG . 18145 1 6 . THR . 18145 1 7 . ILE . 18145 1 8 . THR . 18145 1 9 . SER . 18145 1 10 . GLN . 18145 1 11 . ASN . 18145 1 12 . LYS . 18145 1 13 . GLU . 18145 1 14 . GLU . 18145 1 15 . LEU . 18145 1 16 . LEU . 18145 1 17 . GLU . 18145 1 18 . ILE . 18145 1 19 . ALA . 18145 1 20 . LEU . 18145 1 21 . LYS . 18145 1 22 . PHE . 18145 1 23 . ILE . 18145 1 24 . SER . 18145 1 25 . GLN . 18145 1 26 . GLY . 18145 1 27 . LEU . 18145 1 28 . ASP . 18145 1 29 . LEU . 18145 1 30 . GLU . 18145 1 31 . VAL . 18145 1 32 . GLU . 18145 1 33 . PHE . 18145 1 34 . ASP . 18145 1 35 . SER . 18145 1 36 . THR . 18145 1 37 . ASP . 18145 1 38 . ASP . 18145 1 39 . LYS . 18145 1 40 . GLU . 18145 1 41 . ILE . 18145 1 42 . GLU . 18145 1 43 . GLU . 18145 1 44 . PHE . 18145 1 45 . GLU . 18145 1 46 . ARG . 18145 1 47 . ASP . 18145 1 48 . MET . 18145 1 49 . GLU . 18145 1 50 . ASP . 18145 1 51 . LEU . 18145 1 52 . ALA . 18145 1 53 . LYS . 18145 1 54 . LYS . 18145 1 55 . THR . 18145 1 56 . GLY . 18145 1 57 . VAL . 18145 1 58 . GLN . 18145 1 59 . ILE . 18145 1 60 . GLN . 18145 1 61 . LYS . 18145 1 62 . GLN . 18145 1 63 . TRP . 18145 1 64 . GLN . 18145 1 65 . GLY . 18145 1 66 . ASN . 18145 1 67 . LYS . 18145 1 68 . LEU . 18145 1 69 . ARG . 18145 1 70 . ILE . 18145 1 71 . ARG . 18145 1 72 . LEU . 18145 1 73 . LYS . 18145 1 74 . GLY . 18145 1 75 . SER . 18145 1 76 . LEU . 18145 1 77 . GLU . 18145 1 78 . HIS . 18145 1 79 . HIS . 18145 1 80 . HIS . 18145 1 81 . HIS . 18145 1 82 . HIS . 18145 1 83 . HIS . 18145 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 . MET 1 1 18145 1 . GLY 2 2 18145 1 . LEU 3 3 18145 1 . THR 4 4 18145 1 . ARG 5 5 18145 1 . THR 6 6 18145 1 . ILE 7 7 18145 1 . THR 8 8 18145 1 . SER 9 9 18145 1 . GLN 10 10 18145 1 . ASN 11 11 18145 1 . LYS 12 12 18145 1 . GLU 13 13 18145 1 . GLU 14 14 18145 1 . LEU 15 15 18145 1 . LEU 16 16 18145 1 . GLU 17 17 18145 1 . ILE 18 18 18145 1 . ALA 19 19 18145 1 . LEU 20 20 18145 1 . LYS 21 21 18145 1 . PHE 22 22 18145 1 . ILE 23 23 18145 1 . SER 24 24 18145 1 . GLN 25 25 18145 1 . GLY 26 26 18145 1 . LEU 27 27 18145 1 . ASP 28 28 18145 1 . LEU 29 29 18145 1 . GLU 30 30 18145 1 . VAL 31 31 18145 1 . GLU 32 32 18145 1 . PHE 33 33 18145 1 . ASP 34 34 18145 1 . SER 35 35 18145 1 . THR 36 36 18145 1 . ASP 37 37 18145 1 . ASP 38 38 18145 1 . LYS 39 39 18145 1 . GLU 40 40 18145 1 . ILE 41 41 18145 1 . GLU 42 42 18145 1 . GLU 43 43 18145 1 . PHE 44 44 18145 1 . GLU 45 45 18145 1 . ARG 46 46 18145 1 . ASP 47 47 18145 1 . MET 48 48 18145 1 . GLU 49 49 18145 1 . ASP 50 50 18145 1 . LEU 51 51 18145 1 . ALA 52 52 18145 1 . LYS 53 53 18145 1 . LYS 54 54 18145 1 . THR 55 55 18145 1 . GLY 56 56 18145 1 . VAL 57 57 18145 1 . GLN 58 58 18145 1 . ILE 59 59 18145 1 . GLN 60 60 18145 1 . LYS 61 61 18145 1 . GLN 62 62 18145 1 . TRP 63 63 18145 1 . GLN 64 64 18145 1 . GLY 65 65 18145 1 . ASN 66 66 18145 1 . LYS 67 67 18145 1 . LEU 68 68 18145 1 . ARG 69 69 18145 1 . ILE 70 70 18145 1 . ARG 71 71 18145 1 . LEU 72 72 18145 1 . LYS 73 73 18145 1 . GLY 74 74 18145 1 . SER 75 75 18145 1 . LEU 76 76 18145 1 . GLU 77 77 18145 1 . HIS 78 78 18145 1 . HIS 79 79 18145 1 . HIS 80 80 18145 1 . HIS 81 81 18145 1 . HIS 82 82 18145 1 . HIS 83 83 18145 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 18145 _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 $OR135 . 32644 organism . unclassified . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18145 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 18145 _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 $OR135 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pMgK . . . . . . . . . . . . . . . pET29b+ . . . 'C tag sequence: GSLEHHHHHH' . . 18145 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NC _Sample.Sf_category sample _Sample.Sf_framecode sample_NC _Sample.Entry_ID 18145 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.04 mM [U-100% 13C; U-100% 15N]; 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 OR135 '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $OR135 . . 1.04 . . mM . . . . 18145 1 2 H20 'natural abundance' . . . . . . 95 . . % . . . . 18145 1 3 D20 'natural abundance' . . . . . . 5 . . % . . . . 18145 1 stop_ save_ save_sample_NC5 _Sample.Sf_category sample _Sample.Sf_framecode sample_NC5 _Sample.Entry_ID 18145 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.14 mM [U-5% 13C; U-100% 15N]; 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 OR135 '[U-5% 13C; U-100% 15N]' 1 $assembly 1 $OR135 . . 1.14 . . mM . . . . 18145 2 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18145 2 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18145 2 stop_ save_ save_sample_NC5_RDC _Sample.Sf_category sample _Sample.Sf_framecode sample_NC5_RDC _Sample.Entry_ID 18145 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.14 mM [U-5% 13C; U-100% 15N]; 95% H2O/5% D2O Alignment media: Peg or phage' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 OR135 '[U-5% 13C; U-100% 15N]' 1 $assembly 1 $OR135 . . 1.14 . . mM . . . . 18145 3 2 OR135 'natural abundance' . . . . . . 95 . . % . . . . 18145 3 3 OR135 'natural abundance' . . . . . . 5 . . % . . . . 18145 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 18145 _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 6.5 . pH 18145 1 pressure 1 . atm 18145 1 temperature 298 . K 18145 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18145 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18145 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinemen,structure solution,geometry optimization' 18145 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18145 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18145 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinement,geometry optimization,structure solution' 18145 2 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 18145 _Software.ID 3 _Software.Name AutoStruct _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 18145 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,refinement' 18145 3 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 18145 _Software.ID 4 _Software.Name AutoAssign _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 18145 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,chemical shift assignment' 18145 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18145 _Software.ID 5 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18145 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18145 5 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 18145 _Software.ID 6 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 18145 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,peak picking,chemical shift assignment' 18145 6 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18145 _Software.ID 7 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18145 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18145 7 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18145 _Software.ID 8 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18145 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18145 8 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18145 _Software.ID 9 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18145 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18145 9 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 18145 _Software.ID 10 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Cornilescu, Delaglio and Bax' . . 18145 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18145 10 stop_ save_ save_REDCAT _Software.Sf_category software _Software.Sf_framecode REDCAT _Software.Entry_ID 18145 _Software.ID 11 _Software.Name REDCAT _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Valafar, Prestegard' . . 18145 11 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18145 11 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 18145 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18145 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'at Rutgers' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18145 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'at UGA' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18145 _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 . 800 . 1 $citations 18145 1 2 spectrometer_2 Varian INOVA . 600 'at Rutgers' 1 $citations 18145 1 3 spectrometer_3 Varian INOVA . 600 'at UGA' . . 18145 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 18145 _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-15N HSQC' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18145 1 2 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18145 1 3 '3D HNCO' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18145 1 4 '3D CBCA(CO)NH' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18145 1 5 '3D HNCACB' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18145 1 6 '3D 1H-13C arom NOESY' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18145 1 7 '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18145 1 8 '2D 1H-13C HSQC aliphatic' yes . . . . . . . . . . 2 $sample_NC5 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18145 1 9 '2D 1H-15N HSQC' yes . . . . . . . . . . 2 $sample_NC5 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18145 1 10 '3D HCCH-TOCSY' yes . . . . . . . . . . 1 $sample_NC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18145 1 stop_ save_ save_NMR_spectrometer_expt_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1 _NMR_spec_expt.Entry_ID 18145 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/NHSQC/ . . . . . . . 18145 1 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/NHSQC/ . . . . . . . 18145 1 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/NHSQC/ . . . . . . . 18145 1 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/NHSQC/ . . . . . . . 18145 1 stop_ save_ save_NMR_spectrometer_expt_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2 _NMR_spec_expt.Entry_ID 18145 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/CT_aliCHSQC/ . . . . . . . 18145 2 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/CT_aliCHSQC/ . . . . . . . 18145 2 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/CT_aliCHSQC/ . . . . . . . 18145 2 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/CT_aliCHSQC/ . . . . . . . 18145 2 stop_ save_ save_NMR_spectrometer_expt_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3 _NMR_spec_expt.Entry_ID 18145 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/HNCO/ . . . . . . . 18145 3 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/HNCO/ . . . . . . . 18145 3 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/HNCO/ . . . . . . . 18145 3 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/HNCO/ . . . . . . . 18145 3 stop_ save_ save_NMR_spectrometer_expt_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4 _NMR_spec_expt.Entry_ID 18145 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/HNcoCACB/ . . . . . . . 18145 4 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/HNcoCACB/ . . . . . . . 18145 4 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/HNcoCACB/ . . . . . . . 18145 4 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/HNcoCACB/ . . . . . . . 18145 4 stop_ save_ save_NMR_spectrometer_expt_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5 _NMR_spec_expt.Entry_ID 18145 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/HNCACB/ . . . . . . . 18145 5 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/HNCACB/ . . . . . . . 18145 5 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/HNCACB/ . . . . . . . 18145 5 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/HNCACB/ . . . . . . . 18145 5 stop_ save_ save_NMR_spectrometer_expt_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6 _NMR_spec_expt.Entry_ID 18145 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 1H-13C arom NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/aronoesy/ . . . . . . . 18145 6 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/aronoesy/ . . . . . . . 18145 6 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/aronoesy/ . . . . . . . 18145 6 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/aronoesy/ . . . . . . . 18145 6 stop_ save_ save_NMR_spectrometer_expt_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_7 _NMR_spec_expt.Entry_ID 18145 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/simnoesy/ . . . . . . . 18145 7 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/simnoesy/ . . . . . . . 18145 7 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/simnoesy/ . . . . . . . 18145 7 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/simnoesy/ . . . . . . . 18145 7 stop_ save_ save_NMR_spectrometer_expt_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_8 _NMR_spec_expt.Entry_ID 18145 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '2D 1H-13C HSQC aliphatic' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/v6/chsqc_ct28/ . . . . . . . 18145 8 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/v6/chsqc_ct28/ . . . . . . . 18145 8 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/v6/chsqc_ct28/ . . . . . . . 18145 8 stop_ save_ save_NMR_spectrometer_expt_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_9 _NMR_spec_expt.Entry_ID 18145 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 3 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_3 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/v6/NHSQC_nc5/ . . . . . . . 18145 9 procpar 'processing parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/v6/NHSQC_nc5/ . . . . . . . 18145 9 . 'NMR Experiment Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/v6/NHSQC_nc5/ . . . . . . . 18145 9 stop_ save_ save_NMR_spectrometer_expt_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_10 _NMR_spec_expt.Entry_ID 18145 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/cchtoc/ . . . . . . . 18145 10 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/cchtoc/ . . . . . . . 18145 10 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/cchtoc/ . . . . . . . 18145 10 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18145/timedomain_data/b8/cchtoc/ . . . . . . . 18145 10 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 18145 _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 na indirect 0.251449530 . . . . . . . . . 18145 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18145 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18145 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 18145 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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 ; LACS offset CA/CB 0.07 C: 0.22 HA: -0.11 ; _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 '2D 1H-15N HSQC' . . . 18145 1 5 '3D HNCACB' . . . 18145 1 6 '3D 1H-13C arom NOESY' . . . 18145 1 7 '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' . . . 18145 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 3 3 LEU HA H 1 4.441 0.020 . 1 . . . . 3 LEU HA . 18145 1 2 . 1 1 3 3 LEU HB2 H 1 1.601 0.020 . 1 . . . . 3 LEU HB2 . 18145 1 3 . 1 1 3 3 LEU HB3 H 1 1.601 0.020 . 1 . . . . 3 LEU HB3 . 18145 1 4 . 1 1 3 3 LEU HG H 1 1.613 0.020 . 1 . . . . 3 LEU HG . 18145 1 5 . 1 1 3 3 LEU HD11 H 1 0.902 0.020 . 2 . . . . 3 LEU HD11 . 18145 1 6 . 1 1 3 3 LEU HD12 H 1 0.902 0.020 . 2 . . . . 3 LEU HD12 . 18145 1 7 . 1 1 3 3 LEU HD13 H 1 0.902 0.020 . 2 . . . . 3 LEU HD13 . 18145 1 8 . 1 1 3 3 LEU HD21 H 1 0.861 0.020 . 2 . . . . 3 LEU HD21 . 18145 1 9 . 1 1 3 3 LEU HD22 H 1 0.861 0.020 . 2 . . . . 3 LEU HD22 . 18145 1 10 . 1 1 3 3 LEU HD23 H 1 0.861 0.020 . 2 . . . . 3 LEU HD23 . 18145 1 11 . 1 1 3 3 LEU C C 13 177.232 0.400 . 1 . . . . 3 LEU C . 18145 1 12 . 1 1 3 3 LEU CA C 13 55.131 0.400 . 1 . . . . 3 LEU CA . 18145 1 13 . 1 1 3 3 LEU CB C 13 42.537 0.400 . 1 . . . . 3 LEU CB . 18145 1 14 . 1 1 3 3 LEU CG C 13 26.770 0.400 . 1 . . . . 3 LEU CG . 18145 1 15 . 1 1 3 3 LEU CD1 C 13 24.713 0.400 . 1 . . . . 3 LEU CD1 . 18145 1 16 . 1 1 3 3 LEU CD2 C 13 23.509 0.400 . 1 . . . . 3 LEU CD2 . 18145 1 17 . 1 1 4 4 THR H H 1 8.382 0.020 . 1 . . . . 4 THR H . 18145 1 18 . 1 1 4 4 THR HA H 1 4.352 0.020 . 1 . . . . 4 THR HA . 18145 1 19 . 1 1 4 4 THR HB H 1 4.002 0.020 . 1 . . . . 4 THR HB . 18145 1 20 . 1 1 4 4 THR HG21 H 1 1.122 0.020 . 1 . . . . 4 THR HG21 . 18145 1 21 . 1 1 4 4 THR HG22 H 1 1.122 0.020 . 1 . . . . 4 THR HG22 . 18145 1 22 . 1 1 4 4 THR HG23 H 1 1.122 0.020 . 1 . . . . 4 THR HG23 . 18145 1 23 . 1 1 4 4 THR C C 13 173.704 0.400 . 1 . . . . 4 THR C . 18145 1 24 . 1 1 4 4 THR CA C 13 62.335 0.400 . 1 . . . . 4 THR CA . 18145 1 25 . 1 1 4 4 THR CB C 13 69.905 0.400 . 1 . . . . 4 THR CB . 18145 1 26 . 1 1 4 4 THR CG2 C 13 21.641 0.400 . 1 . . . . 4 THR CG2 . 18145 1 27 . 1 1 4 4 THR N N 15 118.457 0.400 . 1 . . . . 4 THR N . 18145 1 28 . 1 1 5 5 ARG H H 1 8.573 0.020 . 1 . . . . 5 ARG H . 18145 1 29 . 1 1 5 5 ARG HA H 1 4.385 0.020 . 1 . . . . 5 ARG HA . 18145 1 30 . 1 1 5 5 ARG HB2 H 1 1.789 0.020 . 1 . . . . 5 ARG HB2 . 18145 1 31 . 1 1 5 5 ARG HB3 H 1 1.789 0.020 . 1 . . . . 5 ARG HB3 . 18145 1 32 . 1 1 5 5 ARG HG2 H 1 1.572 0.020 . 1 . . . . 5 ARG HG2 . 18145 1 33 . 1 1 5 5 ARG HG3 H 1 1.573 0.020 . 1 . . . . 5 ARG HG3 . 18145 1 34 . 1 1 5 5 ARG HD2 H 1 3.170 0.020 . 1 . . . . 5 ARG HD2 . 18145 1 35 . 1 1 5 5 ARG HD3 H 1 3.170 0.020 . 1 . . . . 5 ARG HD3 . 18145 1 36 . 1 1 5 5 ARG C C 13 174.442 0.400 . 1 . . . . 5 ARG C . 18145 1 37 . 1 1 5 5 ARG CA C 13 55.494 0.400 . 1 . . . . 5 ARG CA . 18145 1 38 . 1 1 5 5 ARG CB C 13 30.993 0.400 . 1 . . . . 5 ARG CB . 18145 1 39 . 1 1 5 5 ARG CG C 13 27.060 0.400 . 1 . . . . 5 ARG CG . 18145 1 40 . 1 1 5 5 ARG CD C 13 43.100 0.400 . 1 . . . . 5 ARG CD . 18145 1 41 . 1 1 5 5 ARG N N 15 126.580 0.400 . 1 . . . . 5 ARG N . 18145 1 42 . 1 1 6 6 THR H H 1 8.299 0.020 . 1 . . . . 6 THR H . 18145 1 43 . 1 1 6 6 THR HA H 1 5.080 0.020 . 1 . . . . 6 THR HA . 18145 1 44 . 1 1 6 6 THR HB H 1 3.789 0.020 . 1 . . . . 6 THR HB . 18145 1 45 . 1 1 6 6 THR HG21 H 1 0.948 0.020 . 1 . . . . 6 THR HG21 . 18145 1 46 . 1 1 6 6 THR HG22 H 1 0.948 0.020 . 1 . . . . 6 THR HG22 . 18145 1 47 . 1 1 6 6 THR HG23 H 1 0.948 0.020 . 1 . . . . 6 THR HG23 . 18145 1 48 . 1 1 6 6 THR C C 13 174.057 0.400 . 1 . . . . 6 THR C . 18145 1 49 . 1 1 6 6 THR CA C 13 61.549 0.400 . 1 . . . . 6 THR CA . 18145 1 50 . 1 1 6 6 THR CB C 13 70.147 0.400 . 1 . . . . 6 THR CB . 18145 1 51 . 1 1 6 6 THR CG2 C 13 21.153 0.400 . 1 . . . . 6 THR CG2 . 18145 1 52 . 1 1 6 6 THR N N 15 119.799 0.400 . 1 . . . . 6 THR N . 18145 1 53 . 1 1 7 7 ILE H H 1 8.699 0.020 . 1 . . . . 7 ILE H . 18145 1 54 . 1 1 7 7 ILE HA H 1 4.475 0.020 . 1 . . . . 7 ILE HA . 18145 1 55 . 1 1 7 7 ILE HB H 1 1.704 0.020 . 1 . . . . 7 ILE HB . 18145 1 56 . 1 1 7 7 ILE HG12 H 1 1.111 0.020 . 2 . . . . 7 ILE HG12 . 18145 1 57 . 1 1 7 7 ILE HG13 H 1 1.425 0.020 . 2 . . . . 7 ILE HG13 . 18145 1 58 . 1 1 7 7 ILE HG21 H 1 0.829 0.020 . 1 . . . . 7 ILE HG21 . 18145 1 59 . 1 1 7 7 ILE HG22 H 1 0.829 0.020 . 1 . . . . 7 ILE HG22 . 18145 1 60 . 1 1 7 7 ILE HG23 H 1 0.829 0.020 . 1 . . . . 7 ILE HG23 . 18145 1 61 . 1 1 7 7 ILE HD11 H 1 0.772 0.020 . 1 . . . . 7 ILE HD11 . 18145 1 62 . 1 1 7 7 ILE HD12 H 1 0.772 0.020 . 1 . . . . 7 ILE HD12 . 18145 1 63 . 1 1 7 7 ILE HD13 H 1 0.772 0.020 . 1 . . . . 7 ILE HD13 . 18145 1 64 . 1 1 7 7 ILE C C 13 173.415 0.400 . 1 . . . . 7 ILE C . 18145 1 65 . 1 1 7 7 ILE CA C 13 59.947 0.400 . 1 . . . . 7 ILE CA . 18145 1 66 . 1 1 7 7 ILE CB C 13 40.115 0.400 . 1 . . . . 7 ILE CB . 18145 1 67 . 1 1 7 7 ILE CG1 C 13 27.391 0.400 . 1 . . . . 7 ILE CG1 . 18145 1 68 . 1 1 7 7 ILE CG2 C 13 17.106 0.400 . 1 . . . . 7 ILE CG2 . 18145 1 69 . 1 1 7 7 ILE CD1 C 13 13.551 0.400 . 1 . . . . 7 ILE CD1 . 18145 1 70 . 1 1 7 7 ILE N N 15 127.072 0.400 . 1 . . . . 7 ILE N . 18145 1 71 . 1 1 8 8 THR H H 1 8.476 0.020 . 1 . . . . 8 THR H . 18145 1 72 . 1 1 8 8 THR HA H 1 5.533 0.020 . 1 . . . . 8 THR HA . 18145 1 73 . 1 1 8 8 THR HB H 1 3.889 0.020 . 1 . . . . 8 THR HB . 18145 1 74 . 1 1 8 8 THR HG21 H 1 1.137 0.020 . 1 . . . . 8 THR HG21 . 18145 1 75 . 1 1 8 8 THR HG22 H 1 1.137 0.020 . 1 . . . . 8 THR HG22 . 18145 1 76 . 1 1 8 8 THR HG23 H 1 1.137 0.020 . 1 . . . . 8 THR HG23 . 18145 1 77 . 1 1 8 8 THR C C 13 173.800 0.400 . 1 . . . . 8 THR C . 18145 1 78 . 1 1 8 8 THR CA C 13 60.149 0.400 . 1 . . . . 8 THR CA . 18145 1 79 . 1 1 8 8 THR CB C 13 70.389 0.400 . 1 . . . . 8 THR CB . 18145 1 80 . 1 1 8 8 THR CG2 C 13 20.750 0.400 . 1 . . . . 8 THR CG2 . 18145 1 81 . 1 1 8 8 THR N N 15 122.041 0.400 . 1 . . . . 8 THR N . 18145 1 82 . 1 1 9 9 SER H H 1 8.017 0.020 . 1 . . . . 9 SER H . 18145 1 83 . 1 1 9 9 SER HA H 1 4.712 0.020 . 1 . . . . 9 SER HA . 18145 1 84 . 1 1 9 9 SER HB2 H 1 4.003 0.020 . 2 . . . . 9 SER HB2 . 18145 1 85 . 1 1 9 9 SER HB3 H 1 3.360 0.020 . 2 . . . . 9 SER HB3 . 18145 1 86 . 1 1 9 9 SER C C 13 174.025 0.400 . 1 . . . . 9 SER C . 18145 1 87 . 1 1 9 9 SER CA C 13 57.513 0.400 . 1 . . . . 9 SER CA . 18145 1 88 . 1 1 9 9 SER CB C 13 63.931 0.400 . 1 . . . . 9 SER CB . 18145 1 89 . 1 1 9 9 SER N N 15 116.135 0.400 . 1 . . . . 9 SER N . 18145 1 90 . 1 1 10 10 GLN H H 1 8.877 0.020 . 1 . . . . 10 GLN H . 18145 1 91 . 1 1 10 10 GLN HA H 1 4.476 0.020 . 1 . . . . 10 GLN HA . 18145 1 92 . 1 1 10 10 GLN HB2 H 1 2.042 0.020 . 2 . . . . 10 GLN HB2 . 18145 1 93 . 1 1 10 10 GLN HB3 H 1 2.275 0.020 . 2 . . . . 10 GLN HB3 . 18145 1 94 . 1 1 10 10 GLN HG2 H 1 2.462 0.020 . 2 . . . . 10 GLN HG2 . 18145 1 95 . 1 1 10 10 GLN HG3 H 1 2.683 0.020 . 2 . . . . 10 GLN HG3 . 18145 1 96 . 1 1 10 10 GLN HE21 H 1 7.559 0.020 . 2 . . . . 10 GLN HE21 . 18145 1 97 . 1 1 10 10 GLN HE22 H 1 6.770 0.020 . 2 . . . . 10 GLN HE22 . 18145 1 98 . 1 1 10 10 GLN C C 13 174.377 0.400 . 1 . . . . 10 GLN C . 18145 1 99 . 1 1 10 10 GLN CA C 13 56.342 0.400 . 1 . . . . 10 GLN CA . 18145 1 100 . 1 1 10 10 GLN CB C 13 29.095 0.400 . 1 . . . . 10 GLN CB . 18145 1 101 . 1 1 10 10 GLN CG C 13 33.904 0.400 . 1 . . . . 10 GLN CG . 18145 1 102 . 1 1 10 10 GLN N N 15 124.065 0.400 . 1 . . . . 10 GLN N . 18145 1 103 . 1 1 10 10 GLN NE2 N 15 111.676 0.400 . 1 . . . . 10 GLN NE2 . 18145 1 104 . 1 1 11 11 ASN H H 1 9.044 0.020 . 1 . . . . 11 ASN H . 18145 1 105 . 1 1 11 11 ASN HA H 1 5.068 0.020 . 1 . . . . 11 ASN HA . 18145 1 106 . 1 1 11 11 ASN HB2 H 1 3.090 0.020 . 2 . . . . 11 ASN HB2 . 18145 1 107 . 1 1 11 11 ASN HB3 H 1 2.717 0.020 . 2 . . . . 11 ASN HB3 . 18145 1 108 . 1 1 11 11 ASN HD21 H 1 7.693 0.020 . 2 . . . . 11 ASN HD21 . 18145 1 109 . 1 1 11 11 ASN HD22 H 1 7.120 0.020 . 2 . . . . 11 ASN HD22 . 18145 1 110 . 1 1 11 11 ASN C C 13 174.602 0.400 . 1 . . . . 11 ASN C . 18145 1 111 . 1 1 11 11 ASN CA C 13 52.063 0.400 . 1 . . . . 11 ASN CA . 18145 1 112 . 1 1 11 11 ASN CB C 13 39.550 0.400 . 1 . . . . 11 ASN CB . 18145 1 113 . 1 1 11 11 ASN N N 15 120.565 0.400 . 1 . . . . 11 ASN N . 18145 1 114 . 1 1 11 11 ASN ND2 N 15 112.594 0.400 . 1 . . . . 11 ASN ND2 . 18145 1 115 . 1 1 12 12 LYS H H 1 9.068 0.020 . 1 . . . . 12 LYS H . 18145 1 116 . 1 1 12 12 LYS HA H 1 3.511 0.020 . 1 . . . . 12 LYS HA . 18145 1 117 . 1 1 12 12 LYS HB2 H 1 1.655 0.020 . 2 . . . . 12 LYS HB2 . 18145 1 118 . 1 1 12 12 LYS HB3 H 1 1.321 0.020 . 2 . . . . 12 LYS HB3 . 18145 1 119 . 1 1 12 12 LYS HG2 H 1 1.386 0.020 . 2 . . . . 12 LYS HG2 . 18145 1 120 . 1 1 12 12 LYS HG3 H 1 1.320 0.020 . 2 . . . . 12 LYS HG3 . 18145 1 121 . 1 1 12 12 LYS HD2 H 1 1.641 0.020 . 2 . . . . 12 LYS HD2 . 18145 1 122 . 1 1 12 12 LYS HD3 H 1 1.643 0.020 . 2 . . . . 12 LYS HD3 . 18145 1 123 . 1 1 12 12 LYS HE2 H 1 3.058 0.020 . 2 . . . . 12 LYS HE2 . 18145 1 124 . 1 1 12 12 LYS HE3 H 1 2.945 0.020 . 2 . . . . 12 LYS HE3 . 18145 1 125 . 1 1 12 12 LYS C C 13 176.975 0.400 . 1 . . . . 12 LYS C . 18145 1 126 . 1 1 12 12 LYS CA C 13 59.773 0.400 . 1 . . . . 12 LYS CA . 18145 1 127 . 1 1 12 12 LYS CB C 13 31.234 0.400 . 1 . . . . 12 LYS CB . 18145 1 128 . 1 1 12 12 LYS CG C 13 23.835 0.400 . 1 . . . . 12 LYS CG . 18145 1 129 . 1 1 12 12 LYS CD C 13 29.243 0.400 . 1 . . . . 12 LYS CD . 18145 1 130 . 1 1 12 12 LYS CE C 13 41.780 0.400 . 1 . . . . 12 LYS CE . 18145 1 131 . 1 1 12 12 LYS N N 15 125.432 0.400 . 1 . . . . 12 LYS N . 18145 1 132 . 1 1 13 13 GLU H H 1 8.341 0.020 . 1 . . . . 13 GLU H . 18145 1 133 . 1 1 13 13 GLU HA H 1 3.995 0.020 . 1 . . . . 13 GLU HA . 18145 1 134 . 1 1 13 13 GLU HB2 H 1 2.062 0.020 . 2 . . . . 13 GLU HB2 . 18145 1 135 . 1 1 13 13 GLU HB3 H 1 2.190 0.020 . 2 . . . . 13 GLU HB3 . 18145 1 136 . 1 1 13 13 GLU HG2 H 1 2.371 0.020 . 1 . . . . 13 GLU HG2 . 18145 1 137 . 1 1 13 13 GLU HG3 H 1 2.371 0.020 . 1 . . . . 13 GLU HG3 . 18145 1 138 . 1 1 13 13 GLU C C 13 179.348 0.400 . 1 . . . . 13 GLU C . 18145 1 139 . 1 1 13 13 GLU CA C 13 59.975 0.400 . 1 . . . . 13 GLU CA . 18145 1 140 . 1 1 13 13 GLU CB C 13 28.287 0.400 . 1 . . . . 13 GLU CB . 18145 1 141 . 1 1 13 13 GLU CG C 13 36.897 0.400 . 1 . . . . 13 GLU CG . 18145 1 142 . 1 1 13 13 GLU N N 15 119.307 0.400 . 1 . . . . 13 GLU N . 18145 1 143 . 1 1 14 14 GLU H H 1 7.612 0.020 . 1 . . . . 14 GLU H . 18145 1 144 . 1 1 14 14 GLU HA H 1 4.098 0.020 . 1 . . . . 14 GLU HA . 18145 1 145 . 1 1 14 14 GLU HB2 H 1 2.219 0.020 . 2 . . . . 14 GLU HB2 . 18145 1 146 . 1 1 14 14 GLU HB3 H 1 2.072 0.020 . 2 . . . . 14 GLU HB3 . 18145 1 147 . 1 1 14 14 GLU HG2 H 1 2.210 0.020 . 2 . . . . 14 GLU HG2 . 18145 1 148 . 1 1 14 14 GLU HG3 H 1 2.310 0.020 . 2 . . . . 14 GLU HG3 . 18145 1 149 . 1 1 14 14 GLU C C 13 178.514 0.400 . 1 . . . . 14 GLU C . 18145 1 150 . 1 1 14 14 GLU CA C 13 58.724 0.400 . 1 . . . . 14 GLU CA . 18145 1 151 . 1 1 14 14 GLU CB C 13 29.539 0.400 . 1 . . . . 14 GLU CB . 18145 1 152 . 1 1 14 14 GLU CG C 13 36.010 0.400 . 1 . . . . 14 GLU CG . 18145 1 153 . 1 1 14 14 GLU N N 15 120.510 0.400 . 1 . . . . 14 GLU N . 18145 1 154 . 1 1 15 15 LEU H H 1 7.440 0.020 . 1 . . . . 15 LEU H . 18145 1 155 . 1 1 15 15 LEU HA H 1 4.022 0.020 . 1 . . . . 15 LEU HA . 18145 1 156 . 1 1 15 15 LEU HB2 H 1 2.079 0.020 . 2 . . . . 15 LEU HB2 . 18145 1 157 . 1 1 15 15 LEU HB3 H 1 1.279 0.020 . 2 . . . . 15 LEU HB3 . 18145 1 158 . 1 1 15 15 LEU HG H 1 1.846 0.020 . 1 . . . . 15 LEU HG . 18145 1 159 . 1 1 15 15 LEU HD11 H 1 0.722 0.020 . 2 . . . . 15 LEU HD11 . 18145 1 160 . 1 1 15 15 LEU HD12 H 1 0.722 0.020 . 2 . . . . 15 LEU HD12 . 18145 1 161 . 1 1 15 15 LEU HD13 H 1 0.722 0.020 . 2 . . . . 15 LEU HD13 . 18145 1 162 . 1 1 15 15 LEU HD21 H 1 0.724 0.020 . 2 . . . . 15 LEU HD21 . 18145 1 163 . 1 1 15 15 LEU HD22 H 1 0.724 0.020 . 2 . . . . 15 LEU HD22 . 18145 1 164 . 1 1 15 15 LEU HD23 H 1 0.724 0.020 . 2 . . . . 15 LEU HD23 . 18145 1 165 . 1 1 15 15 LEU C C 13 178.098 0.400 . 1 . . . . 15 LEU C . 18145 1 166 . 1 1 15 15 LEU CA C 13 57.513 0.400 . 1 . . . . 15 LEU CA . 18145 1 167 . 1 1 15 15 LEU CB C 13 41.891 0.400 . 1 . . . . 15 LEU CB . 18145 1 168 . 1 1 15 15 LEU CG C 13 25.758 0.400 . 1 . . . . 15 LEU CG . 18145 1 169 . 1 1 15 15 LEU CD1 C 13 25.851 0.400 . 1 . . . . 15 LEU CD1 . 18145 1 170 . 1 1 15 15 LEU CD2 C 13 22.679 0.400 . 1 . . . . 15 LEU CD2 . 18145 1 171 . 1 1 15 15 LEU N N 15 117.119 0.400 . 1 . . . . 15 LEU N . 18145 1 172 . 1 1 16 16 LEU H H 1 7.954 0.020 . 1 . . . . 16 LEU H . 18145 1 173 . 1 1 16 16 LEU HA H 1 3.926 0.020 . 1 . . . . 16 LEU HA . 18145 1 174 . 1 1 16 16 LEU HB2 H 1 1.865 0.020 . 2 . . . . 16 LEU HB2 . 18145 1 175 . 1 1 16 16 LEU HB3 H 1 1.620 0.020 . 2 . . . . 16 LEU HB3 . 18145 1 176 . 1 1 16 16 LEU HG H 1 1.835 0.020 . 1 . . . . 16 LEU HG . 18145 1 177 . 1 1 16 16 LEU HD11 H 1 0.908 0.020 . 2 . . . . 16 LEU HD11 . 18145 1 178 . 1 1 16 16 LEU HD12 H 1 0.908 0.020 . 2 . . . . 16 LEU HD12 . 18145 1 179 . 1 1 16 16 LEU HD13 H 1 0.908 0.020 . 2 . . . . 16 LEU HD13 . 18145 1 180 . 1 1 16 16 LEU HD21 H 1 0.789 0.020 . 2 . . . . 16 LEU HD21 . 18145 1 181 . 1 1 16 16 LEU HD22 H 1 0.789 0.020 . 2 . . . . 16 LEU HD22 . 18145 1 182 . 1 1 16 16 LEU HD23 H 1 0.789 0.020 . 2 . . . . 16 LEU HD23 . 18145 1 183 . 1 1 16 16 LEU C C 13 178.803 0.400 . 1 . . . . 16 LEU C . 18145 1 184 . 1 1 16 16 LEU CA C 13 57.755 0.400 . 1 . . . . 16 LEU CA . 18145 1 185 . 1 1 16 16 LEU CB C 13 41.326 0.400 . 1 . . . . 16 LEU CB . 18145 1 186 . 1 1 16 16 LEU CG C 13 27.770 0.400 . 1 . . . . 16 LEU CG . 18145 1 187 . 1 1 16 16 LEU CD1 C 13 25.467 0.400 . 1 . . . . 16 LEU CD1 . 18145 1 188 . 1 1 16 16 LEU CD2 C 13 23.585 0.400 . 1 . . . . 16 LEU CD2 . 18145 1 189 . 1 1 16 16 LEU N N 15 119.197 0.400 . 1 . . . . 16 LEU N . 18145 1 190 . 1 1 17 17 GLU H H 1 7.718 0.020 . 1 . . . . 17 GLU H . 18145 1 191 . 1 1 17 17 GLU HA H 1 4.001 0.020 . 1 . . . . 17 GLU HA . 18145 1 192 . 1 1 17 17 GLU HB2 H 1 2.204 0.020 . 2 . . . . 17 GLU HB2 . 18145 1 193 . 1 1 17 17 GLU HB3 H 1 2.153 0.020 . 2 . . . . 17 GLU HB3 . 18145 1 194 . 1 1 17 17 GLU HG2 H 1 2.404 0.020 . 2 . . . . 17 GLU HG2 . 18145 1 195 . 1 1 17 17 GLU HG3 H 1 2.208 0.020 . 2 . . . . 17 GLU HG3 . 18145 1 196 . 1 1 17 17 GLU C C 13 179.541 0.400 . 1 . . . . 17 GLU C . 18145 1 197 . 1 1 17 17 GLU CA C 13 59.451 0.400 . 1 . . . . 17 GLU CA . 18145 1 198 . 1 1 17 17 GLU CB C 13 29.681 0.400 . 1 . . . . 17 GLU CB . 18145 1 199 . 1 1 17 17 GLU CG C 13 36.300 0.400 . 1 . . . . 17 GLU CG . 18145 1 200 . 1 1 17 17 GLU N N 15 119.143 0.400 . 1 . . . . 17 GLU N . 18145 1 201 . 1 1 18 18 ILE H H 1 8.332 0.020 . 1 . . . . 18 ILE H . 18145 1 202 . 1 1 18 18 ILE HA H 1 3.846 0.020 . 1 . . . . 18 ILE HA . 18145 1 203 . 1 1 18 18 ILE HB H 1 1.826 0.020 . 1 . . . . 18 ILE HB . 18145 1 204 . 1 1 18 18 ILE HG12 H 1 1.184 0.020 . 2 . . . . 18 ILE HG12 . 18145 1 205 . 1 1 18 18 ILE HG13 H 1 1.797 0.020 . 2 . . . . 18 ILE HG13 . 18145 1 206 . 1 1 18 18 ILE HG21 H 1 0.902 0.020 . 1 . . . . 18 ILE HG21 . 18145 1 207 . 1 1 18 18 ILE HG22 H 1 0.902 0.020 . 1 . . . . 18 ILE HG22 . 18145 1 208 . 1 1 18 18 ILE HG23 H 1 0.902 0.020 . 1 . . . . 18 ILE HG23 . 18145 1 209 . 1 1 18 18 ILE HD11 H 1 0.882 0.020 . 1 . . . . 18 ILE HD11 . 18145 1 210 . 1 1 18 18 ILE HD12 H 1 0.882 0.020 . 1 . . . . 18 ILE HD12 . 18145 1 211 . 1 1 18 18 ILE HD13 H 1 0.882 0.020 . 1 . . . . 18 ILE HD13 . 18145 1 212 . 1 1 18 18 ILE C C 13 177.456 0.400 . 1 . . . . 18 ILE C . 18145 1 213 . 1 1 18 18 ILE CA C 13 64.496 0.400 . 1 . . . . 18 ILE CA . 18145 1 214 . 1 1 18 18 ILE CB C 13 38.155 0.400 . 1 . . . . 18 ILE CB . 18145 1 215 . 1 1 18 18 ILE CG1 C 13 29.475 0.400 . 1 . . . . 18 ILE CG1 . 18145 1 216 . 1 1 18 18 ILE CG2 C 13 18.188 0.400 . 1 . . . . 18 ILE CG2 . 18145 1 217 . 1 1 18 18 ILE CD1 C 13 13.871 0.400 . 1 . . . . 18 ILE CD1 . 18145 1 218 . 1 1 18 18 ILE N N 15 120.947 0.400 . 1 . . . . 18 ILE N . 18145 1 219 . 1 1 19 19 ALA H H 1 8.505 0.020 . 1 . . . . 19 ALA H . 18145 1 220 . 1 1 19 19 ALA HA H 1 3.969 0.020 . 1 . . . . 19 ALA HA . 18145 1 221 . 1 1 19 19 ALA HB1 H 1 1.329 0.020 . 1 . . . . 19 ALA HB1 . 18145 1 222 . 1 1 19 19 ALA HB2 H 1 1.329 0.020 . 1 . . . . 19 ALA HB2 . 18145 1 223 . 1 1 19 19 ALA HB3 H 1 1.329 0.020 . 1 . . . . 19 ALA HB3 . 18145 1 224 . 1 1 19 19 ALA C C 13 178.963 0.400 . 1 . . . . 19 ALA C . 18145 1 225 . 1 1 19 19 ALA CA C 13 55.413 0.400 . 1 . . . . 19 ALA CA . 18145 1 226 . 1 1 19 19 ALA CB C 13 17.833 0.400 . 1 . . . . 19 ALA CB . 18145 1 227 . 1 1 19 19 ALA N N 15 122.479 0.400 . 1 . . . . 19 ALA N . 18145 1 228 . 1 1 20 20 LEU H H 1 7.856 0.020 . 1 . . . . 20 LEU H . 18145 1 229 . 1 1 20 20 LEU HA H 1 4.036 0.020 . 1 . . . . 20 LEU HA . 18145 1 230 . 1 1 20 20 LEU HB2 H 1 1.825 0.020 . 2 . . . . 20 LEU HB2 . 18145 1 231 . 1 1 20 20 LEU HB3 H 1 1.740 0.020 . 2 . . . . 20 LEU HB3 . 18145 1 232 . 1 1 20 20 LEU HG H 1 1.680 0.020 . 1 . . . . 20 LEU HG . 18145 1 233 . 1 1 20 20 LEU HD11 H 1 0.895 0.020 . 2 . . . . 20 LEU HD11 . 18145 1 234 . 1 1 20 20 LEU HD12 H 1 0.895 0.020 . 2 . . . . 20 LEU HD12 . 18145 1 235 . 1 1 20 20 LEU HD13 H 1 0.895 0.020 . 2 . . . . 20 LEU HD13 . 18145 1 236 . 1 1 20 20 LEU HD21 H 1 0.905 0.020 . 2 . . . . 20 LEU HD21 . 18145 1 237 . 1 1 20 20 LEU HD22 H 1 0.905 0.020 . 2 . . . . 20 LEU HD22 . 18145 1 238 . 1 1 20 20 LEU HD23 H 1 0.905 0.020 . 2 . . . . 20 LEU HD23 . 18145 1 239 . 1 1 20 20 LEU C C 13 179.252 0.400 . 1 . . . . 20 LEU C . 18145 1 240 . 1 1 20 20 LEU CA C 13 58.199 0.400 . 1 . . . . 20 LEU CA . 18145 1 241 . 1 1 20 20 LEU CB C 13 41.447 0.400 . 1 . . . . 20 LEU CB . 18145 1 242 . 1 1 20 20 LEU CG C 13 26.770 0.400 . 1 . . . . 20 LEU CG . 18145 1 243 . 1 1 20 20 LEU CD1 C 13 23.663 0.400 . 1 . . . . 20 LEU CD1 . 18145 1 244 . 1 1 20 20 LEU CD2 C 13 24.929 0.400 . 1 . . . . 20 LEU CD2 . 18145 1 245 . 1 1 20 20 LEU N N 15 116.682 0.400 . 1 . . . . 20 LEU N . 18145 1 246 . 1 1 21 21 LYS H H 1 7.828 0.020 . 1 . . . . 21 LYS H . 18145 1 247 . 1 1 21 21 LYS HA H 1 4.042 0.020 . 1 . . . . 21 LYS HA . 18145 1 248 . 1 1 21 21 LYS HB2 H 1 2.051 0.020 . 2 . . . . 21 LYS HB2 . 18145 1 249 . 1 1 21 21 LYS HB3 H 1 2.049 0.020 . 2 . . . . 21 LYS HB3 . 18145 1 250 . 1 1 21 21 LYS HG2 H 1 1.285 0.020 . 2 . . . . 21 LYS HG2 . 18145 1 251 . 1 1 21 21 LYS HG3 H 1 1.547 0.020 . 2 . . . . 21 LYS HG3 . 18145 1 252 . 1 1 21 21 LYS HD2 H 1 1.648 0.020 . 2 . . . . 21 LYS HD2 . 18145 1 253 . 1 1 21 21 LYS HD3 H 1 1.651 0.020 . 2 . . . . 21 LYS HD3 . 18145 1 254 . 1 1 21 21 LYS HE2 H 1 2.887 0.020 . 1 . . . . 21 LYS HE2 . 18145 1 255 . 1 1 21 21 LYS HE3 H 1 2.887 0.020 . 1 . . . . 21 LYS HE3 . 18145 1 256 . 1 1 21 21 LYS C C 13 179.444 0.400 . 1 . . . . 21 LYS C . 18145 1 257 . 1 1 21 21 LYS CA C 13 59.611 0.400 . 1 . . . . 21 LYS CA . 18145 1 258 . 1 1 21 21 LYS CB C 13 31.880 0.400 . 1 . . . . 21 LYS CB . 18145 1 259 . 1 1 21 21 LYS CG C 13 24.910 0.400 . 1 . . . . 21 LYS CG . 18145 1 260 . 1 1 21 21 LYS CD C 13 29.362 0.400 . 1 . . . . 21 LYS CD . 18145 1 261 . 1 1 21 21 LYS CE C 13 42.078 0.400 . 1 . . . . 21 LYS CE . 18145 1 262 . 1 1 21 21 LYS N N 15 120.674 0.400 . 1 . . . . 21 LYS N . 18145 1 263 . 1 1 22 22 PHE H H 1 8.664 0.020 . 1 . . . . 22 PHE H . 18145 1 264 . 1 1 22 22 PHE HA H 1 4.104 0.020 . 1 . . . . 22 PHE HA . 18145 1 265 . 1 1 22 22 PHE HB2 H 1 3.194 0.020 . 2 . . . . 22 PHE HB2 . 18145 1 266 . 1 1 22 22 PHE HB3 H 1 2.984 0.020 . 2 . . . . 22 PHE HB3 . 18145 1 267 . 1 1 22 22 PHE HD1 H 1 7.347 0.020 . 1 . . . . 22 PHE HD1 . 18145 1 268 . 1 1 22 22 PHE HD2 H 1 7.347 0.020 . 1 . . . . 22 PHE HD2 . 18145 1 269 . 1 1 22 22 PHE HE1 H 1 7.301 0.020 . 1 . . . . 22 PHE HE1 . 18145 1 270 . 1 1 22 22 PHE HE2 H 1 7.301 0.020 . 1 . . . . 22 PHE HE2 . 18145 1 271 . 1 1 22 22 PHE HZ H 1 7.257 0.020 . 1 . . . . 22 PHE HZ . 18145 1 272 . 1 1 22 22 PHE C C 13 178.803 0.400 . 1 . . . . 22 PHE C . 18145 1 273 . 1 1 22 22 PHE CA C 13 62.195 0.400 . 1 . . . . 22 PHE CA . 18145 1 274 . 1 1 22 22 PHE CB C 13 38.177 0.400 . 1 . . . . 22 PHE CB . 18145 1 275 . 1 1 22 22 PHE CD1 C 13 131.823 0.400 . 1 . . . . 22 PHE CD1 . 18145 1 276 . 1 1 22 22 PHE CD2 C 13 131.823 0.400 . 1 . . . . 22 PHE CD2 . 18145 1 277 . 1 1 22 22 PHE CE1 C 13 131.549 0.400 . 1 . . . . 22 PHE CE1 . 18145 1 278 . 1 1 22 22 PHE CE2 C 13 131.291 0.400 . 1 . . . . 22 PHE CE2 . 18145 1 279 . 1 1 22 22 PHE CZ C 13 129.569 0.400 . 1 . . . . 22 PHE CZ . 18145 1 280 . 1 1 22 22 PHE N N 15 120.455 0.400 . 1 . . . . 22 PHE N . 18145 1 281 . 1 1 23 23 ILE H H 1 8.964 0.020 . 1 . . . . 23 ILE H . 18145 1 282 . 1 1 23 23 ILE HA H 1 3.942 0.020 . 1 . . . . 23 ILE HA . 18145 1 283 . 1 1 23 23 ILE HB H 1 1.992 0.020 . 1 . . . . 23 ILE HB . 18145 1 284 . 1 1 23 23 ILE HG12 H 1 1.815 0.020 . 2 . . . . 23 ILE HG12 . 18145 1 285 . 1 1 23 23 ILE HG13 H 1 1.214 0.020 . 2 . . . . 23 ILE HG13 . 18145 1 286 . 1 1 23 23 ILE HG21 H 1 0.970 0.020 . 1 . . . . 23 ILE HG21 . 18145 1 287 . 1 1 23 23 ILE HG22 H 1 0.970 0.020 . 1 . . . . 23 ILE HG22 . 18145 1 288 . 1 1 23 23 ILE HG23 H 1 0.970 0.020 . 1 . . . . 23 ILE HG23 . 18145 1 289 . 1 1 23 23 ILE HD11 H 1 0.802 0.020 . 1 . . . . 23 ILE HD11 . 18145 1 290 . 1 1 23 23 ILE HD12 H 1 0.802 0.020 . 1 . . . . 23 ILE HD12 . 18145 1 291 . 1 1 23 23 ILE HD13 H 1 0.802 0.020 . 1 . . . . 23 ILE HD13 . 18145 1 292 . 1 1 23 23 ILE C C 13 180.663 0.400 . 1 . . . . 23 ILE C . 18145 1 293 . 1 1 23 23 ILE CA C 13 65.499 0.400 . 1 . . . . 23 ILE CA . 18145 1 294 . 1 1 23 23 ILE CB C 13 38.137 0.400 . 1 . . . . 23 ILE CB . 18145 1 295 . 1 1 23 23 ILE CG1 C 13 28.924 0.400 . 1 . . . . 23 ILE CG1 . 18145 1 296 . 1 1 23 23 ILE CG2 C 13 17.095 0.400 . 1 . . . . 23 ILE CG2 . 18145 1 297 . 1 1 23 23 ILE CD1 C 13 13.756 0.400 . 1 . . . . 23 ILE CD1 . 18145 1 298 . 1 1 23 23 ILE N N 15 120.236 0.400 . 1 . . . . 23 ILE N . 18145 1 299 . 1 1 24 24 SER H H 1 8.337 0.020 . 1 . . . . 24 SER H . 18145 1 300 . 1 1 24 24 SER HA H 1 4.319 0.020 . 1 . . . . 24 SER HA . 18145 1 301 . 1 1 24 24 SER HB2 H 1 4.082 0.020 . 2 . . . . 24 SER HB2 . 18145 1 302 . 1 1 24 24 SER HB3 H 1 4.062 0.020 . 2 . . . . 24 SER HB3 . 18145 1 303 . 1 1 24 24 SER C C 13 174.858 0.400 . 1 . . . . 24 SER C . 18145 1 304 . 1 1 24 24 SER CA C 13 61.671 0.400 . 1 . . . . 24 SER CA . 18145 1 305 . 1 1 24 24 SER CB C 13 62.987 0.400 . 1 . . . . 24 SER CB . 18145 1 306 . 1 1 24 24 SER N N 15 116.572 0.400 . 1 . . . . 24 SER N . 18145 1 307 . 1 1 25 25 GLN H H 1 7.404 0.020 . 1 . . . . 25 GLN H . 18145 1 308 . 1 1 25 25 GLN HA H 1 4.389 0.020 . 1 . . . . 25 GLN HA . 18145 1 309 . 1 1 25 25 GLN HB2 H 1 2.232 0.020 . 2 . . . . 25 GLN HB2 . 18145 1 310 . 1 1 25 25 GLN HB3 H 1 1.913 0.020 . 2 . . . . 25 GLN HB3 . 18145 1 311 . 1 1 25 25 GLN HG2 H 1 2.476 0.020 . 2 . . . . 25 GLN HG2 . 18145 1 312 . 1 1 25 25 GLN HG3 H 1 2.305 0.020 . 2 . . . . 25 GLN HG3 . 18145 1 313 . 1 1 25 25 GLN HE21 H 1 6.635 0.020 . 2 . . . . 25 GLN HE21 . 18145 1 314 . 1 1 25 25 GLN HE22 H 1 7.038 0.020 . 2 . . . . 25 GLN HE22 . 18145 1 315 . 1 1 25 25 GLN C C 13 175.564 0.400 . 1 . . . . 25 GLN C . 18145 1 316 . 1 1 25 25 GLN CA C 13 55.547 0.400 . 1 . . . . 25 GLN CA . 18145 1 317 . 1 1 25 25 GLN CB C 13 30.282 0.400 . 1 . . . . 25 GLN CB . 18145 1 318 . 1 1 25 25 GLN CG C 13 34.454 0.400 . 1 . . . . 25 GLN CG . 18145 1 319 . 1 1 25 25 GLN N N 15 118.377 0.400 . 1 . . . . 25 GLN N . 18145 1 320 . 1 1 25 25 GLN NE2 N 15 110.146 0.400 . 1 . . . . 25 GLN NE2 . 18145 1 321 . 1 1 26 26 GLY H H 1 8.045 0.020 . 1 . . . . 26 GLY H . 18145 1 322 . 1 1 26 26 GLY HA2 H 1 3.906 0.020 . 2 . . . . 26 GLY HA2 . 18145 1 323 . 1 1 26 26 GLY HA3 H 1 3.908 0.020 . 2 . . . . 26 GLY HA3 . 18145 1 324 . 1 1 26 26 GLY C C 13 173.800 0.400 . 1 . . . . 26 GLY C . 18145 1 325 . 1 1 26 26 GLY CA C 13 46.358 0.400 . 1 . . . . 26 GLY CA . 18145 1 326 . 1 1 26 26 GLY N N 15 109.157 0.400 . 1 . . . . 26 GLY N . 18145 1 327 . 1 1 27 27 LEU H H 1 7.699 0.020 . 1 . . . . 27 LEU H . 18145 1 328 . 1 1 27 27 LEU HA H 1 4.594 0.020 . 1 . . . . 27 LEU HA . 18145 1 329 . 1 1 27 27 LEU HB2 H 1 1.678 0.020 . 2 . . . . 27 LEU HB2 . 18145 1 330 . 1 1 27 27 LEU HB3 H 1 1.567 0.020 . 2 . . . . 27 LEU HB3 . 18145 1 331 . 1 1 27 27 LEU HG H 1 1.410 0.020 . 1 . . . . 27 LEU HG . 18145 1 332 . 1 1 27 27 LEU HD11 H 1 0.583 0.020 . 2 . . . . 27 LEU HD11 . 18145 1 333 . 1 1 27 27 LEU HD12 H 1 0.583 0.020 . 2 . . . . 27 LEU HD12 . 18145 1 334 . 1 1 27 27 LEU HD13 H 1 0.583 0.020 . 2 . . . . 27 LEU HD13 . 18145 1 335 . 1 1 27 27 LEU HD21 H 1 0.801 0.020 . 2 . . . . 27 LEU HD21 . 18145 1 336 . 1 1 27 27 LEU HD22 H 1 0.801 0.020 . 2 . . . . 27 LEU HD22 . 18145 1 337 . 1 1 27 27 LEU HD23 H 1 0.801 0.020 . 2 . . . . 27 LEU HD23 . 18145 1 338 . 1 1 27 27 LEU C C 13 175.917 0.400 . 1 . . . . 27 LEU C . 18145 1 339 . 1 1 27 27 LEU CA C 13 53.556 0.400 . 1 . . . . 27 LEU CA . 18145 1 340 . 1 1 27 27 LEU CB C 13 44.918 0.400 . 1 . . . . 27 LEU CB . 18145 1 341 . 1 1 27 27 LEU CG C 13 26.507 0.400 . 1 . . . . 27 LEU CG . 18145 1 342 . 1 1 27 27 LEU CD1 C 13 25.327 0.400 . 1 . . . . 27 LEU CD1 . 18145 1 343 . 1 1 27 27 LEU CD2 C 13 22.523 0.400 . 1 . . . . 27 LEU CD2 . 18145 1 344 . 1 1 27 27 LEU N N 15 119.799 0.400 . 1 . . . . 27 LEU N . 18145 1 345 . 1 1 28 28 ASP H H 1 8.193 0.020 . 1 . . . . 28 ASP H . 18145 1 346 . 1 1 28 28 ASP HA H 1 4.886 0.020 . 1 . . . . 28 ASP HA . 18145 1 347 . 1 1 28 28 ASP HB2 H 1 2.725 0.020 . 2 . . . . 28 ASP HB2 . 18145 1 348 . 1 1 28 28 ASP HB3 H 1 2.633 0.020 . 2 . . . . 28 ASP HB3 . 18145 1 349 . 1 1 28 28 ASP C C 13 175.275 0.400 . 1 . . . . 28 ASP C . 18145 1 350 . 1 1 28 28 ASP CA C 13 53.678 0.400 . 1 . . . . 28 ASP CA . 18145 1 351 . 1 1 28 28 ASP CB C 13 41.730 0.400 . 1 . . . . 28 ASP CB . 18145 1 352 . 1 1 28 28 ASP N N 15 119.908 0.400 . 1 . . . . 28 ASP N . 18145 1 353 . 1 1 29 29 LEU H H 1 8.100 0.020 . 1 . . . . 29 LEU H . 18145 1 354 . 1 1 29 29 LEU HA H 1 4.654 0.020 . 1 . . . . 29 LEU HA . 18145 1 355 . 1 1 29 29 LEU HB2 H 1 1.442 0.020 . 2 . . . . 29 LEU HB2 . 18145 1 356 . 1 1 29 29 LEU HB3 H 1 1.358 0.020 . 2 . . . . 29 LEU HB3 . 18145 1 357 . 1 1 29 29 LEU HG H 1 1.269 0.020 . 1 . . . . 29 LEU HG . 18145 1 358 . 1 1 29 29 LEU HD11 H 1 0.208 0.020 . 2 . . . . 29 LEU HD11 . 18145 1 359 . 1 1 29 29 LEU HD12 H 1 0.208 0.020 . 2 . . . . 29 LEU HD12 . 18145 1 360 . 1 1 29 29 LEU HD13 H 1 0.208 0.020 . 2 . . . . 29 LEU HD13 . 18145 1 361 . 1 1 29 29 LEU HD21 H 1 0.595 0.020 . 2 . . . . 29 LEU HD21 . 18145 1 362 . 1 1 29 29 LEU HD22 H 1 0.595 0.020 . 2 . . . . 29 LEU HD22 . 18145 1 363 . 1 1 29 29 LEU HD23 H 1 0.595 0.020 . 2 . . . . 29 LEU HD23 . 18145 1 364 . 1 1 29 29 LEU C C 13 173.544 0.400 . 1 . . . . 29 LEU C . 18145 1 365 . 1 1 29 29 LEU CA C 13 54.647 0.400 . 1 . . . . 29 LEU CA . 18145 1 366 . 1 1 29 29 LEU CB C 13 45.888 0.400 . 1 . . . . 29 LEU CB . 18145 1 367 . 1 1 29 29 LEU CG C 13 26.770 0.400 . 1 . . . . 29 LEU CG . 18145 1 368 . 1 1 29 29 LEU CD1 C 13 22.765 0.400 . 1 . . . . 29 LEU CD1 . 18145 1 369 . 1 1 29 29 LEU CD2 C 13 26.454 0.400 . 1 . . . . 29 LEU CD2 . 18145 1 370 . 1 1 29 29 LEU N N 15 119.197 0.400 . 1 . . . . 29 LEU N . 18145 1 371 . 1 1 30 30 GLU H H 1 8.544 0.020 . 1 . . . . 30 GLU H . 18145 1 372 . 1 1 30 30 GLU HA H 1 5.294 0.020 . 1 . . . . 30 GLU HA . 18145 1 373 . 1 1 30 30 GLU HB2 H 1 1.817 0.020 . 2 . . . . 30 GLU HB2 . 18145 1 374 . 1 1 30 30 GLU HB3 H 1 1.966 0.020 . 2 . . . . 30 GLU HB3 . 18145 1 375 . 1 1 30 30 GLU HG2 H 1 2.000 0.020 . 2 . . . . 30 GLU HG2 . 18145 1 376 . 1 1 30 30 GLU HG3 H 1 1.885 0.020 . 2 . . . . 30 GLU HG3 . 18145 1 377 . 1 1 30 30 GLU C C 13 174.273 0.400 . 1 . . . . 30 GLU C . 18145 1 378 . 1 1 30 30 GLU CA C 13 54.848 0.400 . 1 . . . . 30 GLU CA . 18145 1 379 . 1 1 30 30 GLU CB C 13 32.243 0.400 . 1 . . . . 30 GLU CB . 18145 1 380 . 1 1 30 30 GLU CG C 13 37.588 0.400 . 1 . . . . 30 GLU CG . 18145 1 381 . 1 1 30 30 GLU N N 15 124.721 0.400 . 1 . . . . 30 GLU N . 18145 1 382 . 1 1 31 31 VAL H H 1 9.096 0.020 . 1 . . . . 31 VAL H . 18145 1 383 . 1 1 31 31 VAL HA H 1 5.281 0.020 . 1 . . . . 31 VAL HA . 18145 1 384 . 1 1 31 31 VAL HB H 1 2.138 0.020 . 1 . . . . 31 VAL HB . 18145 1 385 . 1 1 31 31 VAL HG11 H 1 0.887 0.020 . 2 . . . . 31 VAL HG11 . 18145 1 386 . 1 1 31 31 VAL HG12 H 1 0.887 0.020 . 2 . . . . 31 VAL HG12 . 18145 1 387 . 1 1 31 31 VAL HG13 H 1 0.887 0.020 . 2 . . . . 31 VAL HG13 . 18145 1 388 . 1 1 31 31 VAL HG21 H 1 0.997 0.020 . 2 . . . . 31 VAL HG21 . 18145 1 389 . 1 1 31 31 VAL HG22 H 1 0.997 0.020 . 2 . . . . 31 VAL HG22 . 18145 1 390 . 1 1 31 31 VAL HG23 H 1 0.997 0.020 . 2 . . . . 31 VAL HG23 . 18145 1 391 . 1 1 31 31 VAL C C 13 173.928 0.400 . 1 . . . . 31 VAL C . 18145 1 392 . 1 1 31 31 VAL CA C 13 58.401 0.400 . 1 . . . . 31 VAL CA . 18145 1 393 . 1 1 31 31 VAL CB C 13 34.424 0.400 . 1 . . . . 31 VAL CB . 18145 1 394 . 1 1 31 31 VAL CG1 C 13 22.823 0.400 . 1 . . . . 31 VAL CG1 . 18145 1 395 . 1 1 31 31 VAL CG2 C 13 19.912 0.400 . 1 . . . . 31 VAL CG2 . 18145 1 396 . 1 1 31 31 VAL N N 15 118.705 0.400 . 1 . . . . 31 VAL N . 18145 1 397 . 1 1 32 32 GLU H H 1 8.975 0.020 . 1 . . . . 32 GLU H . 18145 1 398 . 1 1 32 32 GLU HA H 1 4.900 0.020 . 1 . . . . 32 GLU HA . 18145 1 399 . 1 1 32 32 GLU HB2 H 1 2.070 0.020 . 2 . . . . 32 GLU HB2 . 18145 1 400 . 1 1 32 32 GLU HB3 H 1 1.591 0.020 . 2 . . . . 32 GLU HB3 . 18145 1 401 . 1 1 32 32 GLU HG2 H 1 1.700 0.020 . 2 . . . . 32 GLU HG2 . 18145 1 402 . 1 1 32 32 GLU HG3 H 1 1.932 0.020 . 2 . . . . 32 GLU HG3 . 18145 1 403 . 1 1 32 32 GLU C C 13 173.415 0.400 . 1 . . . . 32 GLU C . 18145 1 404 . 1 1 32 32 GLU CA C 13 54.808 0.400 . 1 . . . . 32 GLU CA . 18145 1 405 . 1 1 32 32 GLU CB C 13 33.288 0.400 . 1 . . . . 32 GLU CB . 18145 1 406 . 1 1 32 32 GLU CG C 13 37.185 0.400 . 1 . . . . 32 GLU CG . 18145 1 407 . 1 1 32 32 GLU N N 15 124.721 0.400 . 1 . . . . 32 GLU N . 18145 1 408 . 1 1 33 33 PHE H H 1 7.861 0.020 . 1 . . . . 33 PHE H . 18145 1 409 . 1 1 33 33 PHE HA H 1 4.938 0.020 . 1 . . . . 33 PHE HA . 18145 1 410 . 1 1 33 33 PHE HB2 H 1 2.517 0.020 . 2 . . . . 33 PHE HB2 . 18145 1 411 . 1 1 33 33 PHE HB3 H 1 1.485 0.020 . 2 . . . . 33 PHE HB3 . 18145 1 412 . 1 1 33 33 PHE HD1 H 1 6.853 0.020 . 1 . . . . 33 PHE HD1 . 18145 1 413 . 1 1 33 33 PHE HD2 H 1 6.853 0.020 . 1 . . . . 33 PHE HD2 . 18145 1 414 . 1 1 33 33 PHE HE1 H 1 6.988 0.020 . 1 . . . . 33 PHE HE1 . 18145 1 415 . 1 1 33 33 PHE HE2 H 1 6.988 0.020 . 1 . . . . 33 PHE HE2 . 18145 1 416 . 1 1 33 33 PHE HZ H 1 7.316 0.020 . 1 . . . . 33 PHE HZ . 18145 1 417 . 1 1 33 33 PHE C C 13 174.217 0.400 . 1 . . . . 33 PHE C . 18145 1 418 . 1 1 33 33 PHE CA C 13 53.718 0.400 . 1 . . . . 33 PHE CA . 18145 1 419 . 1 1 33 33 PHE CB C 13 38.217 0.400 . 1 . . . . 33 PHE CB . 18145 1 420 . 1 1 33 33 PHE CD1 C 13 130.400 0.400 . 1 . . . . 33 PHE CD1 . 18145 1 421 . 1 1 33 33 PHE CD2 C 13 130.548 0.400 . 1 . . . . 33 PHE CD2 . 18145 1 422 . 1 1 33 33 PHE CE1 C 13 130.777 0.400 . 1 . . . . 33 PHE CE1 . 18145 1 423 . 1 1 33 33 PHE CE2 C 13 130.835 0.400 . 1 . . . . 33 PHE CE2 . 18145 1 424 . 1 1 33 33 PHE CZ C 13 129.275 0.400 . 1 . . . . 33 PHE CZ . 18145 1 425 . 1 1 33 33 PHE N N 15 126.361 0.400 . 1 . . . . 33 PHE N . 18145 1 426 . 1 1 34 34 ASP H H 1 8.208 0.020 . 1 . . . . 34 ASP H . 18145 1 427 . 1 1 34 34 ASP HA H 1 4.441 0.020 . 1 . . . . 34 ASP HA . 18145 1 428 . 1 1 34 34 ASP HB2 H 1 2.415 0.020 . 2 . . . . 34 ASP HB2 . 18145 1 429 . 1 1 34 34 ASP HB3 H 1 2.065 0.020 . 2 . . . . 34 ASP HB3 . 18145 1 430 . 1 1 34 34 ASP C C 13 173.127 0.400 . 1 . . . . 34 ASP C . 18145 1 431 . 1 1 34 34 ASP CA C 13 52.628 0.400 . 1 . . . . 34 ASP CA . 18145 1 432 . 1 1 34 34 ASP CB C 13 39.509 0.400 . 1 . . . . 34 ASP CB . 18145 1 433 . 1 1 34 34 ASP N N 15 130.518 0.400 . 1 . . . . 34 ASP N . 18145 1 434 . 1 1 35 35 SER H H 1 7.019 0.020 . 1 . . . . 35 SER H . 18145 1 435 . 1 1 35 35 SER HA H 1 4.208 0.020 . 1 . . . . 35 SER HA . 18145 1 436 . 1 1 35 35 SER HB2 H 1 2.750 0.020 . 2 . . . . 35 SER HB2 . 18145 1 437 . 1 1 35 35 SER HB3 H 1 2.254 0.020 . 2 . . . . 35 SER HB3 . 18145 1 438 . 1 1 35 35 SER HG H 1 5.887 0.020 . 1 . . . . 35 SER HG . 18145 1 439 . 1 1 35 35 SER C C 13 173.800 0.400 . 1 . . . . 35 SER C . 18145 1 440 . 1 1 35 35 SER CA C 13 56.544 0.400 . 1 . . . . 35 SER CA . 18145 1 441 . 1 1 35 35 SER CB C 13 64.658 0.400 . 1 . . . . 35 SER CB . 18145 1 442 . 1 1 35 35 SER N N 15 115.807 0.400 . 1 . . . . 35 SER N . 18145 1 443 . 1 1 36 36 THR H H 1 8.497 0.020 . 1 . . . . 36 THR H . 18145 1 444 . 1 1 36 36 THR HA H 1 4.667 0.020 . 1 . . . . 36 THR HA . 18145 1 445 . 1 1 36 36 THR HB H 1 4.622 0.020 . 1 . . . . 36 THR HB . 18145 1 446 . 1 1 36 36 THR HG21 H 1 1.130 0.020 . 1 . . . . 36 THR HG21 . 18145 1 447 . 1 1 36 36 THR HG22 H 1 1.130 0.020 . 1 . . . . 36 THR HG22 . 18145 1 448 . 1 1 36 36 THR HG23 H 1 1.130 0.020 . 1 . . . . 36 THR HG23 . 18145 1 449 . 1 1 36 36 THR C C 13 173.800 0.400 . 1 . . . . 36 THR C . 18145 1 450 . 1 1 36 36 THR CA C 13 60.745 0.400 . 1 . . . . 36 THR CA . 18145 1 451 . 1 1 36 36 THR CB C 13 68.894 0.400 . 1 . . . . 36 THR CB . 18145 1 452 . 1 1 36 36 THR CG2 C 13 21.440 0.400 . 1 . . . . 36 THR CG2 . 18145 1 453 . 1 1 36 36 THR N N 15 114.057 0.400 . 1 . . . . 36 THR N . 18145 1 454 . 1 1 37 37 ASP H H 1 8.428 0.020 . 1 . . . . 37 ASP H . 18145 1 455 . 1 1 37 37 ASP HA H 1 4.738 0.020 . 1 . . . . 37 ASP HA . 18145 1 456 . 1 1 37 37 ASP HB2 H 1 2.862 0.020 . 2 . . . . 37 ASP HB2 . 18145 1 457 . 1 1 37 37 ASP HB3 H 1 2.509 0.020 . 2 . . . . 37 ASP HB3 . 18145 1 458 . 1 1 37 37 ASP C C 13 175.211 0.400 . 1 . . . . 37 ASP C . 18145 1 459 . 1 1 37 37 ASP CA C 13 53.758 0.400 . 1 . . . . 37 ASP CA . 18145 1 460 . 1 1 37 37 ASP CB C 13 42.537 0.400 . 1 . . . . 37 ASP CB . 18145 1 461 . 1 1 37 37 ASP N N 15 125.486 0.400 . 1 . . . . 37 ASP N . 18145 1 462 . 1 1 38 38 ASP H H 1 8.746 0.020 . 1 . . . . 38 ASP H . 18145 1 463 . 1 1 38 38 ASP HA H 1 4.350 0.020 . 1 . . . . 38 ASP HA . 18145 1 464 . 1 1 38 38 ASP HB2 H 1 2.805 0.020 . 2 . . . . 38 ASP HB2 . 18145 1 465 . 1 1 38 38 ASP HB3 H 1 2.681 0.020 . 2 . . . . 38 ASP HB3 . 18145 1 466 . 1 1 38 38 ASP C C 13 177.937 0.400 . 1 . . . . 38 ASP C . 18145 1 467 . 1 1 38 38 ASP CA C 13 57.835 0.400 . 1 . . . . 38 ASP CA . 18145 1 468 . 1 1 38 38 ASP CB C 13 40.639 0.400 . 1 . . . . 38 ASP CB . 18145 1 469 . 1 1 38 38 ASP N N 15 125.979 0.400 . 1 . . . . 38 ASP N . 18145 1 470 . 1 1 39 39 LYS H H 1 8.166 0.020 . 1 . . . . 39 LYS H . 18145 1 471 . 1 1 39 39 LYS HA H 1 4.246 0.020 . 1 . . . . 39 LYS HA . 18145 1 472 . 1 1 39 39 LYS HB2 H 1 2.017 0.020 . 2 . . . . 39 LYS HB2 . 18145 1 473 . 1 1 39 39 LYS HB3 H 1 1.982 0.020 . 2 . . . . 39 LYS HB3 . 18145 1 474 . 1 1 39 39 LYS HG2 H 1 1.585 0.020 . 2 . . . . 39 LYS HG2 . 18145 1 475 . 1 1 39 39 LYS HG3 H 1 1.504 0.020 . 2 . . . . 39 LYS HG3 . 18145 1 476 . 1 1 39 39 LYS HD2 H 1 1.752 0.020 . 2 . . . . 39 LYS HD2 . 18145 1 477 . 1 1 39 39 LYS HD3 H 1 1.748 0.020 . 2 . . . . 39 LYS HD3 . 18145 1 478 . 1 1 39 39 LYS HE2 H 1 3.046 0.020 . 2 . . . . 39 LYS HE2 . 18145 1 479 . 1 1 39 39 LYS HE3 H 1 3.048 0.020 . 2 . . . . 39 LYS HE3 . 18145 1 480 . 1 1 39 39 LYS C C 13 179.316 0.400 . 1 . . . . 39 LYS C . 18145 1 481 . 1 1 39 39 LYS CA C 13 58.925 0.400 . 1 . . . . 39 LYS CA . 18145 1 482 . 1 1 39 39 LYS CB C 13 31.484 0.400 . 1 . . . . 39 LYS CB . 18145 1 483 . 1 1 39 39 LYS CG C 13 24.651 0.400 . 1 . . . . 39 LYS CG . 18145 1 484 . 1 1 39 39 LYS CD C 13 28.647 0.400 . 1 . . . . 39 LYS CD . 18145 1 485 . 1 1 39 39 LYS CE C 13 42.009 0.400 . 1 . . . . 39 LYS CE . 18145 1 486 . 1 1 39 39 LYS N N 15 120.127 0.400 . 1 . . . . 39 LYS N . 18145 1 487 . 1 1 40 40 GLU H H 1 8.142 0.020 . 1 . . . . 40 GLU H . 18145 1 488 . 1 1 40 40 GLU HA H 1 4.234 0.020 . 1 . . . . 40 GLU HA . 18145 1 489 . 1 1 40 40 GLU HB2 H 1 2.384 0.020 . 2 . . . . 40 GLU HB2 . 18145 1 490 . 1 1 40 40 GLU HB3 H 1 2.408 0.020 . 2 . . . . 40 GLU HB3 . 18145 1 491 . 1 1 40 40 GLU HG2 H 1 2.616 0.020 . 2 . . . . 40 GLU HG2 . 18145 1 492 . 1 1 40 40 GLU HG3 H 1 2.392 0.020 . 2 . . . . 40 GLU HG3 . 18145 1 493 . 1 1 40 40 GLU C C 13 179.990 0.400 . 1 . . . . 40 GLU C . 18145 1 494 . 1 1 40 40 GLU CA C 13 59.592 0.400 . 1 . . . . 40 GLU CA . 18145 1 495 . 1 1 40 40 GLU CB C 13 29.898 0.400 . 1 . . . . 40 GLU CB . 18145 1 496 . 1 1 40 40 GLU CG C 13 36.725 0.400 . 1 . . . . 40 GLU CG . 18145 1 497 . 1 1 40 40 GLU N N 15 120.674 0.400 . 1 . . . . 40 GLU N . 18145 1 498 . 1 1 41 41 ILE H H 1 8.829 0.020 . 1 . . . . 41 ILE H . 18145 1 499 . 1 1 41 41 ILE HA H 1 3.917 0.020 . 1 . . . . 41 ILE HA . 18145 1 500 . 1 1 41 41 ILE HB H 1 2.051 0.020 . 1 . . . . 41 ILE HB . 18145 1 501 . 1 1 41 41 ILE HG12 H 1 1.252 0.020 . 2 . . . . 41 ILE HG12 . 18145 1 502 . 1 1 41 41 ILE HG13 H 1 1.981 0.020 . 2 . . . . 41 ILE HG13 . 18145 1 503 . 1 1 41 41 ILE HG21 H 1 1.266 0.020 . 1 . . . . 41 ILE HG21 . 18145 1 504 . 1 1 41 41 ILE HG22 H 1 1.266 0.020 . 1 . . . . 41 ILE HG22 . 18145 1 505 . 1 1 41 41 ILE HG23 H 1 1.266 0.020 . 1 . . . . 41 ILE HG23 . 18145 1 506 . 1 1 41 41 ILE HD11 H 1 1.002 0.020 . 1 . . . . 41 ILE HD11 . 18145 1 507 . 1 1 41 41 ILE HD12 H 1 1.002 0.020 . 1 . . . . 41 ILE HD12 . 18145 1 508 . 1 1 41 41 ILE HD13 H 1 1.002 0.020 . 1 . . . . 41 ILE HD13 . 18145 1 509 . 1 1 41 41 ILE C C 13 177.328 0.400 . 1 . . . . 41 ILE C . 18145 1 510 . 1 1 41 41 ILE CA C 13 66.647 0.400 . 1 . . . . 41 ILE CA . 18145 1 511 . 1 1 41 41 ILE CB C 13 38.541 0.400 . 1 . . . . 41 ILE CB . 18145 1 512 . 1 1 41 41 ILE CG1 C 13 29.097 0.400 . 1 . . . . 41 ILE CG1 . 18145 1 513 . 1 1 41 41 ILE CG2 C 13 19.053 0.400 . 1 . . . . 41 ILE CG2 . 18145 1 514 . 1 1 41 41 ILE CD1 C 13 14.039 0.400 . 1 . . . . 41 ILE CD1 . 18145 1 515 . 1 1 41 41 ILE N N 15 121.166 0.400 . 1 . . . . 41 ILE N . 18145 1 516 . 1 1 42 42 GLU H H 1 8.098 0.020 . 1 . . . . 42 GLU H . 18145 1 517 . 1 1 42 42 GLU HA H 1 4.260 0.020 . 1 . . . . 42 GLU HA . 18145 1 518 . 1 1 42 42 GLU HB2 H 1 2.230 0.020 . 2 . . . . 42 GLU HB2 . 18145 1 519 . 1 1 42 42 GLU HB3 H 1 2.303 0.020 . 2 . . . . 42 GLU HB3 . 18145 1 520 . 1 1 42 42 GLU HG2 H 1 2.563 0.020 . 2 . . . . 42 GLU HG2 . 18145 1 521 . 1 1 42 42 GLU HG3 H 1 2.310 0.020 . 2 . . . . 42 GLU HG3 . 18145 1 522 . 1 1 42 42 GLU C C 13 179.124 0.400 . 1 . . . . 42 GLU C . 18145 1 523 . 1 1 42 42 GLU CA C 13 59.450 0.400 . 1 . . . . 42 GLU CA . 18145 1 524 . 1 1 42 42 GLU CB C 13 29.539 0.400 . 1 . . . . 42 GLU CB . 18145 1 525 . 1 1 42 42 GLU CG C 13 36.466 0.400 . 1 . . . . 42 GLU CG . 18145 1 526 . 1 1 42 42 GLU N N 15 119.691 0.400 . 1 . . . . 42 GLU N . 18145 1 527 . 1 1 43 43 GLU H H 1 7.781 0.020 . 1 . . . . 43 GLU H . 18145 1 528 . 1 1 43 43 GLU HA H 1 3.962 0.020 . 1 . . . . 43 GLU HA . 18145 1 529 . 1 1 43 43 GLU HB2 H 1 2.084 0.020 . 2 . . . . 43 GLU HB2 . 18145 1 530 . 1 1 43 43 GLU HB3 H 1 2.216 0.020 . 2 . . . . 43 GLU HB3 . 18145 1 531 . 1 1 43 43 GLU HG2 H 1 2.220 0.020 . 2 . . . . 43 GLU HG2 . 18145 1 532 . 1 1 43 43 GLU HG3 H 1 2.562 0.020 . 2 . . . . 43 GLU HG3 . 18145 1 533 . 1 1 43 43 GLU C C 13 177.456 0.400 . 1 . . . . 43 GLU C . 18145 1 534 . 1 1 43 43 GLU CA C 13 59.491 0.400 . 1 . . . . 43 GLU CA . 18145 1 535 . 1 1 43 43 GLU CB C 13 29.619 0.400 . 1 . . . . 43 GLU CB . 18145 1 536 . 1 1 43 43 GLU CG C 13 36.667 0.400 . 1 . . . . 43 GLU CG . 18145 1 537 . 1 1 43 43 GLU N N 15 119.033 0.400 . 1 . . . . 43 GLU N . 18145 1 538 . 1 1 44 44 PHE H H 1 8.235 0.020 . 1 . . . . 44 PHE H . 18145 1 539 . 1 1 44 44 PHE HA H 1 4.090 0.020 . 1 . . . . 44 PHE HA . 18145 1 540 . 1 1 44 44 PHE HB2 H 1 3.109 0.020 . 2 . . . . 44 PHE HB2 . 18145 1 541 . 1 1 44 44 PHE HB3 H 1 2.544 0.020 . 2 . . . . 44 PHE HB3 . 18145 1 542 . 1 1 44 44 PHE HD1 H 1 6.904 0.020 . 1 . . . . 44 PHE HD1 . 18145 1 543 . 1 1 44 44 PHE HD2 H 1 6.904 0.020 . 1 . . . . 44 PHE HD2 . 18145 1 544 . 1 1 44 44 PHE HE1 H 1 6.977 0.020 . 1 . . . . 44 PHE HE1 . 18145 1 545 . 1 1 44 44 PHE HE2 H 1 6.977 0.020 . 1 . . . . 44 PHE HE2 . 18145 1 546 . 1 1 44 44 PHE HZ H 1 6.878 0.020 . 1 . . . . 44 PHE HZ . 18145 1 547 . 1 1 44 44 PHE C C 13 175.660 0.400 . 1 . . . . 44 PHE C . 18145 1 548 . 1 1 44 44 PHE CA C 13 60.459 0.400 . 1 . . . . 44 PHE CA . 18145 1 549 . 1 1 44 44 PHE CB C 13 39.146 0.400 . 1 . . . . 44 PHE CB . 18145 1 550 . 1 1 44 44 PHE CD1 C 13 131.636 0.400 . 1 . . . . 44 PHE CD1 . 18145 1 551 . 1 1 44 44 PHE CD2 C 13 131.839 0.400 . 1 . . . . 44 PHE CD2 . 18145 1 552 . 1 1 44 44 PHE CE1 C 13 130.925 0.400 . 1 . . . . 44 PHE CE1 . 18145 1 553 . 1 1 44 44 PHE CE2 C 13 131.253 0.400 . 1 . . . . 44 PHE CE2 . 18145 1 554 . 1 1 44 44 PHE CZ C 13 128.561 0.400 . 1 . . . . 44 PHE CZ . 18145 1 555 . 1 1 44 44 PHE N N 15 120.401 0.400 . 1 . . . . 44 PHE N . 18145 1 556 . 1 1 45 45 GLU H H 1 8.903 0.020 . 1 . . . . 45 GLU H . 18145 1 557 . 1 1 45 45 GLU HA H 1 3.135 0.020 . 1 . . . . 45 GLU HA . 18145 1 558 . 1 1 45 45 GLU HB2 H 1 2.202 0.020 . 2 . . . . 45 GLU HB2 . 18145 1 559 . 1 1 45 45 GLU HB3 H 1 2.020 0.020 . 2 . . . . 45 GLU HB3 . 18145 1 560 . 1 1 45 45 GLU HG2 H 1 2.037 0.020 . 2 . . . . 45 GLU HG2 . 18145 1 561 . 1 1 45 45 GLU HG3 H 1 1.986 0.020 . 2 . . . . 45 GLU HG3 . 18145 1 562 . 1 1 45 45 GLU C C 13 177.713 0.400 . 1 . . . . 45 GLU C . 18145 1 563 . 1 1 45 45 GLU CA C 13 60.379 0.400 . 1 . . . . 45 GLU CA . 18145 1 564 . 1 1 45 45 GLU CB C 13 29.821 0.400 . 1 . . . . 45 GLU CB . 18145 1 565 . 1 1 45 45 GLU CG C 13 36.667 0.400 . 1 . . . . 45 GLU CG . 18145 1 566 . 1 1 45 45 GLU N N 15 120.018 0.400 . 1 . . . . 45 GLU N . 18145 1 567 . 1 1 46 46 ARG H H 1 7.910 0.020 . 1 . . . . 46 ARG H . 18145 1 568 . 1 1 46 46 ARG HA H 1 3.980 0.020 . 1 . . . . 46 ARG HA . 18145 1 569 . 1 1 46 46 ARG HB2 H 1 1.964 0.020 . 2 . . . . 46 ARG HB2 . 18145 1 570 . 1 1 46 46 ARG HB3 H 1 1.966 0.020 . 2 . . . . 46 ARG HB3 . 18145 1 571 . 1 1 46 46 ARG HG2 H 1 1.815 0.020 . 2 . . . . 46 ARG HG2 . 18145 1 572 . 1 1 46 46 ARG HG3 H 1 1.632 0.020 . 2 . . . . 46 ARG HG3 . 18145 1 573 . 1 1 46 46 ARG HD2 H 1 3.228 0.020 . 1 . . . . 46 ARG HD2 . 18145 1 574 . 1 1 46 46 ARG HD3 H 1 3.227 0.020 . 1 . . . . 46 ARG HD3 . 18145 1 575 . 1 1 46 46 ARG HE H 1 7.400 0.020 . 1 . . . . 46 ARG HE . 18145 1 576 . 1 1 46 46 ARG C C 13 179.060 0.400 . 1 . . . . 46 ARG C . 18145 1 577 . 1 1 46 46 ARG CA C 13 59.288 0.400 . 1 . . . . 46 ARG CA . 18145 1 578 . 1 1 46 46 ARG CB C 13 30.023 0.400 . 1 . . . . 46 ARG CB . 18145 1 579 . 1 1 46 46 ARG CG C 13 26.953 0.400 . 1 . . . . 46 ARG CG . 18145 1 580 . 1 1 46 46 ARG CD C 13 43.258 0.400 . 1 . . . . 46 ARG CD . 18145 1 581 . 1 1 46 46 ARG N N 15 118.432 0.400 . 1 . . . . 46 ARG N . 18145 1 582 . 1 1 46 46 ARG NE N 15 84.902 0.400 . 1 . . . . 46 ARG NE . 18145 1 583 . 1 1 47 47 ASP H H 1 8.527 0.020 . 1 . . . . 47 ASP H . 18145 1 584 . 1 1 47 47 ASP HA H 1 4.363 0.020 . 1 . . . . 47 ASP HA . 18145 1 585 . 1 1 47 47 ASP HB2 H 1 2.499 0.020 . 2 . . . . 47 ASP HB2 . 18145 1 586 . 1 1 47 47 ASP HB3 H 1 2.724 0.020 . 2 . . . . 47 ASP HB3 . 18145 1 587 . 1 1 47 47 ASP C C 13 179.893 0.400 . 1 . . . . 47 ASP C . 18145 1 588 . 1 1 47 47 ASP CA C 13 57.634 0.400 . 1 . . . . 47 ASP CA . 18145 1 589 . 1 1 47 47 ASP CB C 13 40.023 0.400 . 1 . . . . 47 ASP CB . 18145 1 590 . 1 1 47 47 ASP N N 15 121.002 0.400 . 1 . . . . 47 ASP N . 18145 1 591 . 1 1 48 48 MET H H 1 8.306 0.020 . 1 . . . . 48 MET H . 18145 1 592 . 1 1 48 48 MET HA H 1 4.213 0.020 . 1 . . . . 48 MET HA . 18145 1 593 . 1 1 48 48 MET HB2 H 1 1.700 0.020 . 2 . . . . 48 MET HB2 . 18145 1 594 . 1 1 48 48 MET HB3 H 1 1.351 0.020 . 2 . . . . 48 MET HB3 . 18145 1 595 . 1 1 48 48 MET HG2 H 1 1.743 0.020 . 2 . . . . 48 MET HG2 . 18145 1 596 . 1 1 48 48 MET HG3 H 1 1.631 0.020 . 2 . . . . 48 MET HG3 . 18145 1 597 . 1 1 48 48 MET HE1 H 1 1.744 0.020 . 1 . . . . 48 MET HE1 . 18145 1 598 . 1 1 48 48 MET HE2 H 1 1.744 0.020 . 1 . . . . 48 MET HE2 . 18145 1 599 . 1 1 48 48 MET HE3 H 1 1.744 0.020 . 1 . . . . 48 MET HE3 . 18145 1 600 . 1 1 48 48 MET C C 13 178.001 0.400 . 1 . . . . 48 MET C . 18145 1 601 . 1 1 48 48 MET CA C 13 56.584 0.400 . 1 . . . . 48 MET CA . 18145 1 602 . 1 1 48 48 MET CB C 13 30.589 0.400 . 1 . . . . 48 MET CB . 18145 1 603 . 1 1 48 48 MET CG C 13 33.011 0.400 . 1 . . . . 48 MET CG . 18145 1 604 . 1 1 48 48 MET CE C 13 17.512 0.400 . 1 . . . . 48 MET CE . 18145 1 605 . 1 1 48 48 MET N N 15 121.166 0.400 . 1 . . . . 48 MET N . 18145 1 606 . 1 1 49 49 GLU H H 1 8.386 0.020 . 1 . . . . 49 GLU H . 18145 1 607 . 1 1 49 49 GLU HA H 1 3.840 0.020 . 1 . . . . 49 GLU HA . 18145 1 608 . 1 1 49 49 GLU HB2 H 1 2.222 0.020 . 2 . . . . 49 GLU HB2 . 18145 1 609 . 1 1 49 49 GLU HB3 H 1 1.977 0.020 . 2 . . . . 49 GLU HB3 . 18145 1 610 . 1 1 49 49 GLU HG2 H 1 2.159 0.020 . 2 . . . . 49 GLU HG2 . 18145 1 611 . 1 1 49 49 GLU HG3 H 1 2.443 0.020 . 2 . . . . 49 GLU HG3 . 18145 1 612 . 1 1 49 49 GLU C C 13 180.000 0.400 . 1 . . . . 49 GLU C . 18145 1 613 . 1 1 49 49 GLU CA C 13 59.531 0.400 . 1 . . . . 49 GLU CA . 18145 1 614 . 1 1 49 49 GLU CB C 13 28.893 0.400 . 1 . . . . 49 GLU CB . 18145 1 615 . 1 1 49 49 GLU CG C 13 36.667 0.400 . 1 . . . . 49 GLU CG . 18145 1 616 . 1 1 49 49 GLU N N 15 120.729 0.400 . 1 . . . . 49 GLU N . 18145 1 617 . 1 1 50 50 ASP H H 1 8.306 0.020 . 1 . . . . 50 ASP H . 18145 1 618 . 1 1 50 50 ASP HA H 1 4.422 0.020 . 1 . . . . 50 ASP HA . 18145 1 619 . 1 1 50 50 ASP HB2 H 1 2.813 0.020 . 2 . . . . 50 ASP HB2 . 18145 1 620 . 1 1 50 50 ASP HB3 H 1 2.656 0.020 . 2 . . . . 50 ASP HB3 . 18145 1 621 . 1 1 50 50 ASP C C 13 178.001 0.400 . 1 . . . . 50 ASP C . 18145 1 622 . 1 1 50 50 ASP CA C 13 57.513 0.400 . 1 . . . . 50 ASP CA . 18145 1 623 . 1 1 50 50 ASP CB C 13 40.721 0.400 . 1 . . . . 50 ASP CB . 18145 1 624 . 1 1 50 50 ASP N N 15 120.674 0.400 . 1 . . . . 50 ASP N . 18145 1 625 . 1 1 51 51 LEU H H 1 7.904 0.020 . 1 . . . . 51 LEU H . 18145 1 626 . 1 1 51 51 LEU HA H 1 4.091 0.020 . 1 . . . . 51 LEU HA . 18145 1 627 . 1 1 51 51 LEU HB2 H 1 1.630 0.020 . 2 . . . . 51 LEU HB2 . 18145 1 628 . 1 1 51 51 LEU HB3 H 1 1.937 0.020 . 2 . . . . 51 LEU HB3 . 18145 1 629 . 1 1 51 51 LEU HG H 1 1.421 0.020 . 1 . . . . 51 LEU HG . 18145 1 630 . 1 1 51 51 LEU HD11 H 1 0.940 0.020 . 2 . . . . 51 LEU HD11 . 18145 1 631 . 1 1 51 51 LEU HD12 H 1 0.940 0.020 . 2 . . . . 51 LEU HD12 . 18145 1 632 . 1 1 51 51 LEU HD13 H 1 0.940 0.020 . 2 . . . . 51 LEU HD13 . 18145 1 633 . 1 1 51 51 LEU HD21 H 1 0.814 0.020 . 2 . . . . 51 LEU HD21 . 18145 1 634 . 1 1 51 51 LEU HD22 H 1 0.814 0.020 . 2 . . . . 51 LEU HD22 . 18145 1 635 . 1 1 51 51 LEU HD23 H 1 0.814 0.020 . 2 . . . . 51 LEU HD23 . 18145 1 636 . 1 1 51 51 LEU C C 13 179.861 0.400 . 1 . . . . 51 LEU C . 18145 1 637 . 1 1 51 51 LEU CA C 13 58.037 0.400 . 1 . . . . 51 LEU CA . 18145 1 638 . 1 1 51 51 LEU CB C 13 41.707 0.400 . 1 . . . . 51 LEU CB . 18145 1 639 . 1 1 51 51 LEU CG C 13 27.055 0.400 . 1 . . . . 51 LEU CG . 18145 1 640 . 1 1 51 51 LEU CD1 C 13 24.866 0.400 . 1 . . . . 51 LEU CD1 . 18145 1 641 . 1 1 51 51 LEU CD2 C 13 26.449 0.400 . 1 . . . . 51 LEU CD2 . 18145 1 642 . 1 1 51 51 LEU N N 15 122.205 0.400 . 1 . . . . 51 LEU N . 18145 1 643 . 1 1 52 52 ALA H H 1 8.485 0.020 . 1 . . . . 52 ALA H . 18145 1 644 . 1 1 52 52 ALA HA H 1 3.875 0.020 . 1 . . . . 52 ALA HA . 18145 1 645 . 1 1 52 52 ALA HB1 H 1 1.435 0.020 . 1 . . . . 52 ALA HB1 . 18145 1 646 . 1 1 52 52 ALA HB2 H 1 1.435 0.020 . 1 . . . . 52 ALA HB2 . 18145 1 647 . 1 1 52 52 ALA HB3 H 1 1.435 0.020 . 1 . . . . 52 ALA HB3 . 18145 1 648 . 1 1 52 52 ALA C C 13 179.156 0.400 . 1 . . . . 52 ALA C . 18145 1 649 . 1 1 52 52 ALA CA C 13 55.222 0.400 . 1 . . . . 52 ALA CA . 18145 1 650 . 1 1 52 52 ALA CB C 13 17.915 0.400 . 1 . . . . 52 ALA CB . 18145 1 651 . 1 1 52 52 ALA N N 15 123.901 0.400 . 1 . . . . 52 ALA N . 18145 1 652 . 1 1 53 53 LYS H H 1 8.091 0.020 . 1 . . . . 53 LYS H . 18145 1 653 . 1 1 53 53 LYS HA H 1 4.075 0.020 . 1 . . . . 53 LYS HA . 18145 1 654 . 1 1 53 53 LYS HB2 H 1 1.990 0.020 . 1 . . . . 53 LYS HB2 . 18145 1 655 . 1 1 53 53 LYS HB3 H 1 1.990 0.020 . 1 . . . . 53 LYS HB3 . 18145 1 656 . 1 1 53 53 LYS HG2 H 1 1.458 0.020 . 2 . . . . 53 LYS HG2 . 18145 1 657 . 1 1 53 53 LYS HG3 H 1 1.573 0.020 . 2 . . . . 53 LYS HG3 . 18145 1 658 . 1 1 53 53 LYS HD2 H 1 1.719 0.020 . 2 . . . . 53 LYS HD2 . 18145 1 659 . 1 1 53 53 LYS HD3 H 1 1.648 0.020 . 2 . . . . 53 LYS HD3 . 18145 1 660 . 1 1 53 53 LYS HE2 H 1 2.972 0.020 . 1 . . . . 53 LYS HE2 . 18145 1 661 . 1 1 53 53 LYS HE3 H 1 2.972 0.020 . 1 . . . . 53 LYS HE3 . 18145 1 662 . 1 1 53 53 LYS C C 13 179.509 0.400 . 1 . . . . 53 LYS C . 18145 1 663 . 1 1 53 53 LYS CA C 13 59.248 0.400 . 1 . . . . 53 LYS CA . 18145 1 664 . 1 1 53 53 LYS CB C 13 32.163 0.400 . 1 . . . . 53 LYS CB . 18145 1 665 . 1 1 53 53 LYS CG C 13 24.910 0.400 . 1 . . . . 53 LYS CG . 18145 1 666 . 1 1 53 53 LYS CD C 13 29.297 0.400 . 1 . . . . 53 LYS CD . 18145 1 667 . 1 1 53 53 LYS CE C 13 41.956 0.400 . 1 . . . . 53 LYS CE . 18145 1 668 . 1 1 53 53 LYS N N 15 118.268 0.400 . 1 . . . . 53 LYS N . 18145 1 669 . 1 1 54 54 LYS H H 1 8.225 0.020 . 1 . . . . 54 LYS H . 18145 1 670 . 1 1 54 54 LYS HA H 1 4.107 0.020 . 1 . . . . 54 LYS HA . 18145 1 671 . 1 1 54 54 LYS HB2 H 1 1.995 0.020 . 2 . . . . 54 LYS HB2 . 18145 1 672 . 1 1 54 54 LYS HB3 H 1 1.916 0.020 . 2 . . . . 54 LYS HB3 . 18145 1 673 . 1 1 54 54 LYS HG2 H 1 1.567 0.020 . 2 . . . . 54 LYS HG2 . 18145 1 674 . 1 1 54 54 LYS HG3 H 1 1.498 0.020 . 2 . . . . 54 LYS HG3 . 18145 1 675 . 1 1 54 54 LYS HD2 H 1 1.630 0.020 . 1 . . . . 54 LYS HD2 . 18145 1 676 . 1 1 54 54 LYS HD3 H 1 1.630 0.020 . 1 . . . . 54 LYS HD3 . 18145 1 677 . 1 1 54 54 LYS HE2 H 1 2.942 0.020 . 2 . . . . 54 LYS HE2 . 18145 1 678 . 1 1 54 54 LYS HE3 H 1 2.940 0.020 . 2 . . . . 54 LYS HE3 . 18145 1 679 . 1 1 54 54 LYS C C 13 178.194 0.400 . 1 . . . . 54 LYS C . 18145 1 680 . 1 1 54 54 LYS CA C 13 59.047 0.400 . 1 . . . . 54 LYS CA . 18145 1 681 . 1 1 54 54 LYS CB C 13 32.647 0.400 . 1 . . . . 54 LYS CB . 18145 1 682 . 1 1 54 54 LYS CG C 13 25.306 0.400 . 1 . . . . 54 LYS CG . 18145 1 683 . 1 1 54 54 LYS CD C 13 29.090 0.400 . 1 . . . . 54 LYS CD . 18145 1 684 . 1 1 54 54 LYS CE C 13 41.780 0.400 . 1 . . . . 54 LYS CE . 18145 1 685 . 1 1 54 54 LYS N N 15 118.486 0.400 . 1 . . . . 54 LYS N . 18145 1 686 . 1 1 55 55 THR H H 1 7.769 0.020 . 1 . . . . 55 THR H . 18145 1 687 . 1 1 55 55 THR HA H 1 4.344 0.020 . 1 . . . . 55 THR HA . 18145 1 688 . 1 1 55 55 THR HB H 1 4.220 0.020 . 1 . . . . 55 THR HB . 18145 1 689 . 1 1 55 55 THR HG21 H 1 1.215 0.020 . 1 . . . . 55 THR HG21 . 18145 1 690 . 1 1 55 55 THR HG22 H 1 1.215 0.020 . 1 . . . . 55 THR HG22 . 18145 1 691 . 1 1 55 55 THR HG23 H 1 1.215 0.020 . 1 . . . . 55 THR HG23 . 18145 1 692 . 1 1 55 55 THR C C 13 175.692 0.400 . 1 . . . . 55 THR C . 18145 1 693 . 1 1 55 55 THR CA C 13 62.115 0.400 . 1 . . . . 55 THR CA . 18145 1 694 . 1 1 55 55 THR CB C 13 70.753 0.400 . 1 . . . . 55 THR CB . 18145 1 695 . 1 1 55 55 THR CG2 C 13 21.959 0.400 . 1 . . . . 55 THR CG2 . 18145 1 696 . 1 1 55 55 THR N N 15 106.179 0.400 . 1 . . . . 55 THR N . 18145 1 697 . 1 1 56 56 GLY H H 1 7.948 0.020 . 1 . . . . 56 GLY H . 18145 1 698 . 1 1 56 56 GLY HA2 H 1 3.884 0.020 . 2 . . . . 56 GLY HA2 . 18145 1 699 . 1 1 56 56 GLY HA3 H 1 4.048 0.020 . 2 . . . . 56 GLY HA3 . 18145 1 700 . 1 1 56 56 GLY C C 13 174.409 0.400 . 1 . . . . 56 GLY C . 18145 1 701 . 1 1 56 56 GLY CA C 13 46.250 0.400 . 1 . . . . 56 GLY CA . 18145 1 702 . 1 1 56 56 GLY N N 15 111.541 0.400 . 1 . . . . 56 GLY N . 18145 1 703 . 1 1 57 57 VAL H H 1 7.653 0.020 . 1 . . . . 57 VAL H . 18145 1 704 . 1 1 57 57 VAL HA H 1 4.433 0.020 . 1 . . . . 57 VAL HA . 18145 1 705 . 1 1 57 57 VAL HB H 1 2.054 0.020 . 1 . . . . 57 VAL HB . 18145 1 706 . 1 1 57 57 VAL HG11 H 1 0.821 0.020 . 2 . . . . 57 VAL HG11 . 18145 1 707 . 1 1 57 57 VAL HG12 H 1 0.821 0.020 . 2 . . . . 57 VAL HG12 . 18145 1 708 . 1 1 57 57 VAL HG13 H 1 0.821 0.020 . 2 . . . . 57 VAL HG13 . 18145 1 709 . 1 1 57 57 VAL HG21 H 1 0.810 0.020 . 2 . . . . 57 VAL HG21 . 18145 1 710 . 1 1 57 57 VAL HG22 H 1 0.810 0.020 . 2 . . . . 57 VAL HG22 . 18145 1 711 . 1 1 57 57 VAL HG23 H 1 0.810 0.020 . 2 . . . . 57 VAL HG23 . 18145 1 712 . 1 1 57 57 VAL C C 13 174.345 0.400 . 1 . . . . 57 VAL C . 18145 1 713 . 1 1 57 57 VAL CA C 13 60.500 0.400 . 1 . . . . 57 VAL CA . 18145 1 714 . 1 1 57 57 VAL CB C 13 33.293 0.400 . 1 . . . . 57 VAL CB . 18145 1 715 . 1 1 57 57 VAL CG1 C 13 21.597 0.400 . 1 . . . . 57 VAL CG1 . 18145 1 716 . 1 1 57 57 VAL CG2 C 13 19.912 0.400 . 1 . . . . 57 VAL CG2 . 18145 1 717 . 1 1 57 57 VAL N N 15 116.026 0.400 . 1 . . . . 57 VAL N . 18145 1 718 . 1 1 58 58 GLN H H 1 8.488 0.020 . 1 . . . . 58 GLN H . 18145 1 719 . 1 1 58 58 GLN HA H 1 4.395 0.020 . 1 . . . . 58 GLN HA . 18145 1 720 . 1 1 58 58 GLN HB2 H 1 2.050 0.020 . 2 . . . . 58 GLN HB2 . 18145 1 721 . 1 1 58 58 GLN HB3 H 1 1.908 0.020 . 2 . . . . 58 GLN HB3 . 18145 1 722 . 1 1 58 58 GLN HG2 H 1 2.430 0.020 . 2 . . . . 58 GLN HG2 . 18145 1 723 . 1 1 58 58 GLN HG3 H 1 2.277 0.020 . 2 . . . . 58 GLN HG3 . 18145 1 724 . 1 1 58 58 GLN HE21 H 1 7.564 0.020 . 2 . . . . 58 GLN HE21 . 18145 1 725 . 1 1 58 58 GLN HE22 H 1 6.873 0.020 . 2 . . . . 58 GLN HE22 . 18145 1 726 . 1 1 58 58 GLN C C 13 174.987 0.400 . 1 . . . . 58 GLN C . 18145 1 727 . 1 1 58 58 GLN CA C 13 55.212 0.400 . 1 . . . . 58 GLN CA . 18145 1 728 . 1 1 58 58 GLN CB C 13 29.972 0.400 . 1 . . . . 58 GLN CB . 18145 1 729 . 1 1 58 58 GLN CG C 13 34.192 0.400 . 1 . . . . 58 GLN CG . 18145 1 730 . 1 1 58 58 GLN N N 15 121.604 0.400 . 1 . . . . 58 GLN N . 18145 1 731 . 1 1 58 58 GLN NE2 N 15 112.543 0.400 . 1 . . . . 58 GLN NE2 . 18145 1 732 . 1 1 59 59 ILE H H 1 8.346 0.020 . 1 . . . . 59 ILE H . 18145 1 733 . 1 1 59 59 ILE HA H 1 5.391 0.020 . 1 . . . . 59 ILE HA . 18145 1 734 . 1 1 59 59 ILE HB H 1 1.490 0.020 . 1 . . . . 59 ILE HB . 18145 1 735 . 1 1 59 59 ILE HG12 H 1 0.861 0.020 . 2 . . . . 59 ILE HG12 . 18145 1 736 . 1 1 59 59 ILE HG13 H 1 1.375 0.020 . 2 . . . . 59 ILE HG13 . 18145 1 737 . 1 1 59 59 ILE HG21 H 1 0.813 0.020 . 1 . . . . 59 ILE HG21 . 18145 1 738 . 1 1 59 59 ILE HG22 H 1 0.813 0.020 . 1 . . . . 59 ILE HG22 . 18145 1 739 . 1 1 59 59 ILE HG23 H 1 0.813 0.020 . 1 . . . . 59 ILE HG23 . 18145 1 740 . 1 1 59 59 ILE HD11 H 1 0.613 0.020 . 1 . . . . 59 ILE HD11 . 18145 1 741 . 1 1 59 59 ILE HD12 H 1 0.613 0.020 . 1 . . . . 59 ILE HD12 . 18145 1 742 . 1 1 59 59 ILE HD13 H 1 0.613 0.020 . 1 . . . . 59 ILE HD13 . 18145 1 743 . 1 1 59 59 ILE C C 13 174.634 0.400 . 1 . . . . 59 ILE C . 18145 1 744 . 1 1 59 59 ILE CA C 13 57.957 0.400 . 1 . . . . 59 ILE CA . 18145 1 745 . 1 1 59 59 ILE CB C 13 41.503 0.400 . 1 . . . . 59 ILE CB . 18145 1 746 . 1 1 59 59 ILE CG1 C 13 27.229 0.400 . 1 . . . . 59 ILE CG1 . 18145 1 747 . 1 1 59 59 ILE CG2 C 13 16.807 0.400 . 1 . . . . 59 ILE CG2 . 18145 1 748 . 1 1 59 59 ILE CD1 C 13 13.986 0.400 . 1 . . . . 59 ILE CD1 . 18145 1 749 . 1 1 59 59 ILE N N 15 118.104 0.400 . 1 . . . . 59 ILE N . 18145 1 750 . 1 1 60 60 GLN H H 1 8.721 0.020 . 1 . . . . 60 GLN H . 18145 1 751 . 1 1 60 60 GLN HA H 1 4.683 0.020 . 1 . . . . 60 GLN HA . 18145 1 752 . 1 1 60 60 GLN HB2 H 1 2.028 0.020 . 2 . . . . 60 GLN HB2 . 18145 1 753 . 1 1 60 60 GLN HB3 H 1 1.892 0.020 . 2 . . . . 60 GLN HB3 . 18145 1 754 . 1 1 60 60 GLN HG2 H 1 2.264 0.020 . 2 . . . . 60 GLN HG2 . 18145 1 755 . 1 1 60 60 GLN HG3 H 1 2.267 0.020 . 2 . . . . 60 GLN HG3 . 18145 1 756 . 1 1 60 60 GLN HE21 H 1 6.820 0.020 . 2 . . . . 60 GLN HE21 . 18145 1 757 . 1 1 60 60 GLN HE22 H 1 7.550 0.020 . 2 . . . . 60 GLN HE22 . 18145 1 758 . 1 1 60 60 GLN C C 13 174.249 0.400 . 1 . . . . 60 GLN C . 18145 1 759 . 1 1 60 60 GLN CA C 13 54.203 0.400 . 1 . . . . 60 GLN CA . 18145 1 760 . 1 1 60 60 GLN CB C 13 32.194 0.400 . 1 . . . . 60 GLN CB . 18145 1 761 . 1 1 60 60 GLN CG C 13 33.720 0.400 . 1 . . . . 60 GLN CG . 18145 1 762 . 1 1 60 60 GLN N N 15 123.736 0.400 . 1 . . . . 60 GLN N . 18145 1 763 . 1 1 60 60 GLN NE2 N 15 111.580 0.400 . 1 . . . . 60 GLN NE2 . 18145 1 764 . 1 1 61 61 LYS H H 1 8.950 0.020 . 1 . . . . 61 LYS H . 18145 1 765 . 1 1 61 61 LYS HA H 1 4.893 0.020 . 1 . . . . 61 LYS HA . 18145 1 766 . 1 1 61 61 LYS HB2 H 1 1.782 0.020 . 2 . . . . 61 LYS HB2 . 18145 1 767 . 1 1 61 61 LYS HB3 H 1 1.484 0.020 . 2 . . . . 61 LYS HB3 . 18145 1 768 . 1 1 61 61 LYS HG2 H 1 1.213 0.020 . 2 . . . . 61 LYS HG2 . 18145 1 769 . 1 1 61 61 LYS HG3 H 1 1.337 0.020 . 2 . . . . 61 LYS HG3 . 18145 1 770 . 1 1 61 61 LYS HD2 H 1 1.661 0.020 . 2 . . . . 61 LYS HD2 . 18145 1 771 . 1 1 61 61 LYS HD3 H 1 1.663 0.020 . 2 . . . . 61 LYS HD3 . 18145 1 772 . 1 1 61 61 LYS HE2 H 1 2.631 0.020 . 2 . . . . 61 LYS HE2 . 18145 1 773 . 1 1 61 61 LYS HE3 H 1 2.968 0.020 . 2 . . . . 61 LYS HE3 . 18145 1 774 . 1 1 61 61 LYS C C 13 175.404 0.400 . 1 . . . . 61 LYS C . 18145 1 775 . 1 1 61 61 LYS CA C 13 55.172 0.400 . 1 . . . . 61 LYS CA . 18145 1 776 . 1 1 61 61 LYS CB C 13 34.874 0.400 . 1 . . . . 61 LYS CB . 18145 1 777 . 1 1 61 61 LYS CG C 13 25.478 0.400 . 1 . . . . 61 LYS CG . 18145 1 778 . 1 1 61 61 LYS CD C 13 29.955 0.400 . 1 . . . . 61 LYS CD . 18145 1 779 . 1 1 61 61 LYS CE C 13 41.780 0.400 . 1 . . . . 61 LYS CE . 18145 1 780 . 1 1 61 61 LYS N N 15 124.666 0.400 . 1 . . . . 61 LYS N . 18145 1 781 . 1 1 62 62 GLN H H 1 8.925 0.020 . 1 . . . . 62 GLN H . 18145 1 782 . 1 1 62 62 GLN HA H 1 4.599 0.020 . 1 . . . . 62 GLN HA . 18145 1 783 . 1 1 62 62 GLN HB2 H 1 1.939 0.020 . 2 . . . . 62 GLN HB2 . 18145 1 784 . 1 1 62 62 GLN HB3 H 1 1.900 0.020 . 2 . . . . 62 GLN HB3 . 18145 1 785 . 1 1 62 62 GLN HG2 H 1 2.217 0.020 . 1 . . . . 62 GLN HG2 . 18145 1 786 . 1 1 62 62 GLN HG3 H 1 2.216 0.020 . 1 . . . . 62 GLN HG3 . 18145 1 787 . 1 1 62 62 GLN HE21 H 1 7.474 0.020 . 2 . . . . 62 GLN HE21 . 18145 1 788 . 1 1 62 62 GLN HE22 H 1 6.815 0.020 . 2 . . . . 62 GLN HE22 . 18145 1 789 . 1 1 62 62 GLN C C 13 173.255 0.400 . 1 . . . . 62 GLN C . 18145 1 790 . 1 1 62 62 GLN CA C 13 55.172 0.400 . 1 . . . . 62 GLN CA . 18145 1 791 . 1 1 62 62 GLN CB C 13 32.123 0.400 . 1 . . . . 62 GLN CB . 18145 1 792 . 1 1 62 62 GLN CG C 13 33.720 0.400 . 1 . . . . 62 GLN CG . 18145 1 793 . 1 1 62 62 GLN N N 15 122.643 0.400 . 1 . . . . 62 GLN N . 18145 1 794 . 1 1 62 62 GLN NE2 N 15 111.438 0.400 . 1 . . . . 62 GLN NE2 . 18145 1 795 . 1 1 63 63 TRP H H 1 8.925 0.020 . 1 . . . . 63 TRP H . 18145 1 796 . 1 1 63 63 TRP HA H 1 5.061 0.020 . 1 . . . . 63 TRP HA . 18145 1 797 . 1 1 63 63 TRP HB2 H 1 3.257 0.020 . 2 . . . . 63 TRP HB2 . 18145 1 798 . 1 1 63 63 TRP HB3 H 1 3.004 0.020 . 2 . . . . 63 TRP HB3 . 18145 1 799 . 1 1 63 63 TRP HD1 H 1 7.192 0.020 . 1 . . . . 63 TRP HD1 . 18145 1 800 . 1 1 63 63 TRP HE1 H 1 10.224 0.020 . 1 . . . . 63 TRP HE1 . 18145 1 801 . 1 1 63 63 TRP HE3 H 1 7.357 0.020 . 1 . . . . 63 TRP HE3 . 18145 1 802 . 1 1 63 63 TRP HZ2 H 1 7.543 0.020 . 1 . . . . 63 TRP HZ2 . 18145 1 803 . 1 1 63 63 TRP HZ3 H 1 7.020 0.020 . 1 . . . . 63 TRP HZ3 . 18145 1 804 . 1 1 63 63 TRP HH2 H 1 7.250 0.020 . 1 . . . . 63 TRP HH2 . 18145 1 805 . 1 1 63 63 TRP C C 13 176.744 0.400 . 1 . . . . 63 TRP C . 18145 1 806 . 1 1 63 63 TRP CA C 13 57.149 0.400 . 1 . . . . 63 TRP CA . 18145 1 807 . 1 1 63 63 TRP CB C 13 29.620 0.400 . 1 . . . . 63 TRP CB . 18145 1 808 . 1 1 63 63 TRP CD1 C 13 126.160 0.400 . 1 . . . . 63 TRP CD1 . 18145 1 809 . 1 1 63 63 TRP CE3 C 13 120.318 0.400 . 1 . . . . 63 TRP CE3 . 18145 1 810 . 1 1 63 63 TRP CZ2 C 13 114.752 0.400 . 1 . . . . 63 TRP CZ2 . 18145 1 811 . 1 1 63 63 TRP CZ3 C 13 121.772 0.400 . 1 . . . . 63 TRP CZ3 . 18145 1 812 . 1 1 63 63 TRP CH2 C 13 125.017 0.400 . 1 . . . . 63 TRP CH2 . 18145 1 813 . 1 1 63 63 TRP N N 15 126.361 0.400 . 1 . . . . 63 TRP N . 18145 1 814 . 1 1 63 63 TRP NE1 N 15 129.190 0.400 . 1 . . . . 63 TRP NE1 . 18145 1 815 . 1 1 64 64 GLN H H 1 9.297 0.020 . 1 . . . . 64 GLN H . 18145 1 816 . 1 1 64 64 GLN HA H 1 4.641 0.020 . 1 . . . . 64 GLN HA . 18145 1 817 . 1 1 64 64 GLN HB2 H 1 2.050 0.020 . 2 . . . . 64 GLN HB2 . 18145 1 818 . 1 1 64 64 GLN HB3 H 1 1.869 0.020 . 2 . . . . 64 GLN HB3 . 18145 1 819 . 1 1 64 64 GLN HG2 H 1 2.236 0.020 . 1 . . . . 64 GLN HG2 . 18145 1 820 . 1 1 64 64 GLN HG3 H 1 2.236 0.020 . 1 . . . . 64 GLN HG3 . 18145 1 821 . 1 1 64 64 GLN HE21 H 1 7.403 0.020 . 2 . . . . 64 GLN HE21 . 18145 1 822 . 1 1 64 64 GLN HE22 H 1 6.794 0.020 . 2 . . . . 64 GLN HE22 . 18145 1 823 . 1 1 64 64 GLN CA C 13 54.647 0.400 . 1 . . . . 64 GLN CA . 18145 1 824 . 1 1 64 64 GLN CB C 13 29.620 0.400 . 1 . . . . 64 GLN CB . 18145 1 825 . 1 1 64 64 GLN CG C 13 33.720 0.400 . 1 . . . . 64 GLN CG . 18145 1 826 . 1 1 64 64 GLN N N 15 125.596 0.400 . 1 . . . . 64 GLN N . 18145 1 827 . 1 1 64 64 GLN NE2 N 15 111.294 0.400 . 1 . . . . 64 GLN NE2 . 18145 1 828 . 1 1 65 65 GLY HA2 H 1 3.736 0.020 . 2 . . . . 65 GLY HA2 . 18145 1 829 . 1 1 65 65 GLY HA3 H 1 3.974 0.020 . 2 . . . . 65 GLY HA3 . 18145 1 830 . 1 1 65 65 GLY C C 13 174.185 0.400 . 1 . . . . 65 GLY C . 18145 1 831 . 1 1 65 65 GLY CA C 13 47.381 0.400 . 1 . . . . 65 GLY CA . 18145 1 832 . 1 1 66 66 ASN H H 1 8.767 0.020 . 1 . . . . 66 ASN H . 18145 1 833 . 1 1 66 66 ASN HA H 1 4.706 0.020 . 1 . . . . 66 ASN HA . 18145 1 834 . 1 1 66 66 ASN HB2 H 1 3.014 0.020 . 2 . . . . 66 ASN HB2 . 18145 1 835 . 1 1 66 66 ASN HB3 H 1 3.018 0.020 . 2 . . . . 66 ASN HB3 . 18145 1 836 . 1 1 66 66 ASN HD21 H 1 7.625 0.020 . 2 . . . . 66 ASN HD21 . 18145 1 837 . 1 1 66 66 ASN HD22 H 1 6.889 0.020 . 2 . . . . 66 ASN HD22 . 18145 1 838 . 1 1 66 66 ASN C C 13 173.255 0.400 . 1 . . . . 66 ASN C . 18145 1 839 . 1 1 66 66 ASN CA C 13 53.597 0.400 . 1 . . . . 66 ASN CA . 18145 1 840 . 1 1 66 66 ASN CB C 13 38.137 0.400 . 1 . . . . 66 ASN CB . 18145 1 841 . 1 1 66 66 ASN N N 15 120.619 0.400 . 1 . . . . 66 ASN N . 18145 1 842 . 1 1 66 66 ASN ND2 N 15 112.008 0.400 . 1 . . . . 66 ASN ND2 . 18145 1 843 . 1 1 67 67 LYS H H 1 7.745 0.020 . 1 . . . . 67 LYS H . 18145 1 844 . 1 1 67 67 LYS HA H 1 4.917 0.020 . 1 . . . . 67 LYS HA . 18145 1 845 . 1 1 67 67 LYS HB2 H 1 1.843 0.020 . 2 . . . . 67 LYS HB2 . 18145 1 846 . 1 1 67 67 LYS HB3 H 1 1.769 0.020 . 2 . . . . 67 LYS HB3 . 18145 1 847 . 1 1 67 67 LYS HG2 H 1 1.454 0.020 . 2 . . . . 67 LYS HG2 . 18145 1 848 . 1 1 67 67 LYS HG3 H 1 1.403 0.020 . 2 . . . . 67 LYS HG3 . 18145 1 849 . 1 1 67 67 LYS HD2 H 1 1.671 0.020 . 1 . . . . 67 LYS HD2 . 18145 1 850 . 1 1 67 67 LYS HD3 H 1 1.671 0.020 . 1 . . . . 67 LYS HD3 . 18145 1 851 . 1 1 67 67 LYS HE2 H 1 2.861 0.020 . 2 . . . . 67 LYS HE2 . 18145 1 852 . 1 1 67 67 LYS HE3 H 1 2.857 0.020 . 2 . . . . 67 LYS HE3 . 18145 1 853 . 1 1 67 67 LYS C C 13 174.057 0.400 . 1 . . . . 67 LYS C . 18145 1 854 . 1 1 67 67 LYS CA C 13 55.090 0.400 . 1 . . . . 67 LYS CA . 18145 1 855 . 1 1 67 67 LYS CB C 13 34.867 0.400 . 1 . . . . 67 LYS CB . 18145 1 856 . 1 1 67 67 LYS CG C 13 24.910 0.400 . 1 . . . . 67 LYS CG . 18145 1 857 . 1 1 67 67 LYS CD C 13 29.162 0.400 . 1 . . . . 67 LYS CD . 18145 1 858 . 1 1 67 67 LYS CE C 13 42.170 0.400 . 1 . . . . 67 LYS CE . 18145 1 859 . 1 1 67 67 LYS N N 15 117.447 0.400 . 1 . . . . 67 LYS N . 18145 1 860 . 1 1 68 68 LEU H H 1 9.069 0.020 . 1 . . . . 68 LEU H . 18145 1 861 . 1 1 68 68 LEU HA H 1 3.920 0.020 . 1 . . . . 68 LEU HA . 18145 1 862 . 1 1 68 68 LEU HB2 H 1 1.632 0.020 . 2 . . . . 68 LEU HB2 . 18145 1 863 . 1 1 68 68 LEU HB3 H 1 0.259 0.020 . 2 . . . . 68 LEU HB3 . 18145 1 864 . 1 1 68 68 LEU HG H 1 1.076 0.020 . 1 . . . . 68 LEU HG . 18145 1 865 . 1 1 68 68 LEU HD11 H 1 -0.173 0.020 . 2 . . . . 68 LEU HD11 . 18145 1 866 . 1 1 68 68 LEU HD12 H 1 -0.173 0.020 . 2 . . . . 68 LEU HD12 . 18145 1 867 . 1 1 68 68 LEU HD13 H 1 -0.173 0.020 . 2 . . . . 68 LEU HD13 . 18145 1 868 . 1 1 68 68 LEU HD21 H 1 0.697 0.020 . 2 . . . . 68 LEU HD21 . 18145 1 869 . 1 1 68 68 LEU HD22 H 1 0.697 0.020 . 2 . . . . 68 LEU HD22 . 18145 1 870 . 1 1 68 68 LEU HD23 H 1 0.697 0.020 . 2 . . . . 68 LEU HD23 . 18145 1 871 . 1 1 68 68 LEU C C 13 174.249 0.400 . 1 . . . . 68 LEU C . 18145 1 872 . 1 1 68 68 LEU CA C 13 54.345 0.400 . 1 . . . . 68 LEU CA . 18145 1 873 . 1 1 68 68 LEU CB C 13 42.941 0.400 . 1 . . . . 68 LEU CB . 18145 1 874 . 1 1 68 68 LEU CG C 13 26.967 0.400 . 1 . . . . 68 LEU CG . 18145 1 875 . 1 1 68 68 LEU CD1 C 13 20.937 0.400 . 1 . . . . 68 LEU CD1 . 18145 1 876 . 1 1 68 68 LEU CD2 C 13 26.910 0.400 . 1 . . . . 68 LEU CD2 . 18145 1 877 . 1 1 68 68 LEU N N 15 126.252 0.400 . 1 . . . . 68 LEU N . 18145 1 878 . 1 1 69 69 ARG H H 1 8.506 0.020 . 1 . . . . 69 ARG H . 18145 1 879 . 1 1 69 69 ARG HA H 1 5.353 0.020 . 1 . . . . 69 ARG HA . 18145 1 880 . 1 1 69 69 ARG HB2 H 1 1.749 0.020 . 2 . . . . 69 ARG HB2 . 18145 1 881 . 1 1 69 69 ARG HB3 H 1 1.679 0.020 . 2 . . . . 69 ARG HB3 . 18145 1 882 . 1 1 69 69 ARG HG2 H 1 1.414 0.020 . 2 . . . . 69 ARG HG2 . 18145 1 883 . 1 1 69 69 ARG HG3 H 1 1.524 0.020 . 2 . . . . 69 ARG HG3 . 18145 1 884 . 1 1 69 69 ARG HD2 H 1 3.036 0.020 . 2 . . . . 69 ARG HD2 . 18145 1 885 . 1 1 69 69 ARG HD3 H 1 2.978 0.020 . 2 . . . . 69 ARG HD3 . 18145 1 886 . 1 1 69 69 ARG HE H 1 7.598 0.020 . 1 . . . . 69 ARG HE . 18145 1 887 . 1 1 69 69 ARG C C 13 174.955 0.400 . 1 . . . . 69 ARG C . 18145 1 888 . 1 1 69 69 ARG CA C 13 53.799 0.400 . 1 . . . . 69 ARG CA . 18145 1 889 . 1 1 69 69 ARG CB C 13 32.930 0.400 . 1 . . . . 69 ARG CB . 18145 1 890 . 1 1 69 69 ARG CG C 13 27.310 0.400 . 1 . . . . 69 ARG CG . 18145 1 891 . 1 1 69 69 ARG CD C 13 43.957 0.400 . 1 . . . . 69 ARG CD . 18145 1 892 . 1 1 69 69 ARG N N 15 124.666 0.400 . 1 . . . . 69 ARG N . 18145 1 893 . 1 1 69 69 ARG NE N 15 83.933 0.400 . 1 . . . . 69 ARG NE . 18145 1 894 . 1 1 70 70 ILE H H 1 9.050 0.020 . 1 . . . . 70 ILE H . 18145 1 895 . 1 1 70 70 ILE HA H 1 4.865 0.020 . 1 . . . . 70 ILE HA . 18145 1 896 . 1 1 70 70 ILE HB H 1 1.622 0.020 . 1 . . . . 70 ILE HB . 18145 1 897 . 1 1 70 70 ILE HG12 H 1 1.463 0.020 . 2 . . . . 70 ILE HG12 . 18145 1 898 . 1 1 70 70 ILE HG13 H 1 1.014 0.020 . 2 . . . . 70 ILE HG13 . 18145 1 899 . 1 1 70 70 ILE HG21 H 1 0.685 0.020 . 1 . . . . 70 ILE HG21 . 18145 1 900 . 1 1 70 70 ILE HG22 H 1 0.685 0.020 . 1 . . . . 70 ILE HG22 . 18145 1 901 . 1 1 70 70 ILE HG23 H 1 0.685 0.020 . 1 . . . . 70 ILE HG23 . 18145 1 902 . 1 1 70 70 ILE HD11 H 1 0.505 0.020 . 1 . . . . 70 ILE HD11 . 18145 1 903 . 1 1 70 70 ILE HD12 H 1 0.505 0.020 . 1 . . . . 70 ILE HD12 . 18145 1 904 . 1 1 70 70 ILE HD13 H 1 0.505 0.020 . 1 . . . . 70 ILE HD13 . 18145 1 905 . 1 1 70 70 ILE C C 13 173.993 0.400 . 1 . . . . 70 ILE C . 18145 1 906 . 1 1 70 70 ILE CA C 13 59.168 0.400 . 1 . . . . 70 ILE CA . 18145 1 907 . 1 1 70 70 ILE CB C 13 40.963 0.400 . 1 . . . . 70 ILE CB . 18145 1 908 . 1 1 70 70 ILE CG1 C 13 28.002 0.400 . 1 . . . . 70 ILE CG1 . 18145 1 909 . 1 1 70 70 ILE CG2 C 13 17.797 0.400 . 1 . . . . 70 ILE CG2 . 18145 1 910 . 1 1 70 70 ILE CD1 C 13 13.205 0.400 . 1 . . . . 70 ILE CD1 . 18145 1 911 . 1 1 70 70 ILE N N 15 121.986 0.400 . 1 . . . . 70 ILE N . 18145 1 912 . 1 1 71 71 ARG H H 1 9.042 0.020 . 1 . . . . 71 ARG H . 18145 1 913 . 1 1 71 71 ARG HA H 1 5.136 0.020 . 1 . . . . 71 ARG HA . 18145 1 914 . 1 1 71 71 ARG HB2 H 1 1.788 0.020 . 2 . . . . 71 ARG HB2 . 18145 1 915 . 1 1 71 71 ARG HB3 H 1 1.725 0.020 . 2 . . . . 71 ARG HB3 . 18145 1 916 . 1 1 71 71 ARG HG2 H 1 1.395 0.020 . 2 . . . . 71 ARG HG2 . 18145 1 917 . 1 1 71 71 ARG HG3 H 1 1.517 0.020 . 2 . . . . 71 ARG HG3 . 18145 1 918 . 1 1 71 71 ARG HD2 H 1 3.096 0.020 . 2 . . . . 71 ARG HD2 . 18145 1 919 . 1 1 71 71 ARG HD3 H 1 3.109 0.020 . 2 . . . . 71 ARG HD3 . 18145 1 920 . 1 1 71 71 ARG C C 13 174.729 0.400 . 1 . . . . 71 ARG C . 18145 1 921 . 1 1 71 71 ARG CA C 13 54.526 0.400 . 1 . . . . 71 ARG CA . 18145 1 922 . 1 1 71 71 ARG CB C 13 32.405 0.400 . 1 . . . . 71 ARG CB . 18145 1 923 . 1 1 71 71 ARG CG C 13 27.737 0.400 . 1 . . . . 71 ARG CG . 18145 1 924 . 1 1 71 71 ARG CD C 13 43.100 0.400 . 1 . . . . 71 ARG CD . 18145 1 925 . 1 1 71 71 ARG N N 15 127.346 0.400 . 1 . . . . 71 ARG N . 18145 1 926 . 1 1 72 72 LEU H H 1 9.166 0.020 . 1 . . . . 72 LEU H . 18145 1 927 . 1 1 72 72 LEU HA H 1 5.010 0.020 . 1 . . . . 72 LEU HA . 18145 1 928 . 1 1 72 72 LEU HB2 H 1 1.795 0.020 . 2 . . . . 72 LEU HB2 . 18145 1 929 . 1 1 72 72 LEU HB3 H 1 1.320 0.020 . 2 . . . . 72 LEU HB3 . 18145 1 930 . 1 1 72 72 LEU HG H 1 1.528 0.020 . 1 . . . . 72 LEU HG . 18145 1 931 . 1 1 72 72 LEU HD11 H 1 0.847 0.020 . 2 . . . . 72 LEU HD11 . 18145 1 932 . 1 1 72 72 LEU HD12 H 1 0.847 0.020 . 2 . . . . 72 LEU HD12 . 18145 1 933 . 1 1 72 72 LEU HD13 H 1 0.847 0.020 . 2 . . . . 72 LEU HD13 . 18145 1 934 . 1 1 72 72 LEU HD21 H 1 0.743 0.020 . 2 . . . . 72 LEU HD21 . 18145 1 935 . 1 1 72 72 LEU HD22 H 1 0.743 0.020 . 2 . . . . 72 LEU HD22 . 18145 1 936 . 1 1 72 72 LEU HD23 H 1 0.743 0.020 . 2 . . . . 72 LEU HD23 . 18145 1 937 . 1 1 72 72 LEU C C 13 175.756 0.400 . 1 . . . . 72 LEU C . 18145 1 938 . 1 1 72 72 LEU CA C 13 53.960 0.400 . 1 . . . . 72 LEU CA . 18145 1 939 . 1 1 72 72 LEU CB C 13 43.425 0.400 . 1 . . . . 72 LEU CB . 18145 1 940 . 1 1 72 72 LEU CG C 13 27.198 0.400 . 1 . . . . 72 LEU CG . 18145 1 941 . 1 1 72 72 LEU CD1 C 13 26.507 0.400 . 1 . . . . 72 LEU CD1 . 18145 1 942 . 1 1 72 72 LEU CD2 C 13 25.039 0.400 . 1 . . . . 72 LEU CD2 . 18145 1 943 . 1 1 72 72 LEU N N 15 125.651 0.400 . 1 . . . . 72 LEU N . 18145 1 944 . 1 1 73 73 LYS H H 1 8.265 0.020 . 1 . . . . 73 LYS H . 18145 1 945 . 1 1 73 73 LYS HA H 1 4.730 0.020 . 1 . . . . 73 LYS HA . 18145 1 946 . 1 1 73 73 LYS HB2 H 1 1.828 0.020 . 2 . . . . 73 LYS HB2 . 18145 1 947 . 1 1 73 73 LYS HB3 H 1 1.629 0.020 . 2 . . . . 73 LYS HB3 . 18145 1 948 . 1 1 73 73 LYS HG2 H 1 1.346 0.020 . 2 . . . . 73 LYS HG2 . 18145 1 949 . 1 1 73 73 LYS HG3 H 1 1.294 0.020 . 2 . . . . 73 LYS HG3 . 18145 1 950 . 1 1 73 73 LYS HD2 H 1 1.553 0.020 . 1 . . . . 73 LYS HD2 . 18145 1 951 . 1 1 73 73 LYS HD3 H 1 1.553 0.020 . 1 . . . . 73 LYS HD3 . 18145 1 952 . 1 1 73 73 LYS HE2 H 1 2.859 0.020 . 2 . . . . 73 LYS HE2 . 18145 1 953 . 1 1 73 73 LYS HE3 H 1 2.855 0.020 . 2 . . . . 73 LYS HE3 . 18145 1 954 . 1 1 73 73 LYS C C 13 176.590 0.400 . 1 . . . . 73 LYS C . 18145 1 955 . 1 1 73 73 LYS CA C 13 54.284 0.400 . 1 . . . . 73 LYS CA . 18145 1 956 . 1 1 73 73 LYS CB C 13 32.607 0.400 . 1 . . . . 73 LYS CB . 18145 1 957 . 1 1 73 73 LYS CG C 13 24.540 0.400 . 1 . . . . 73 LYS CG . 18145 1 958 . 1 1 73 73 LYS CD C 13 28.780 0.400 . 1 . . . . 73 LYS CD . 18145 1 959 . 1 1 73 73 LYS CE C 13 41.902 0.400 . 1 . . . . 73 LYS CE . 18145 1 960 . 1 1 73 73 LYS N N 15 123.682 0.400 . 1 . . . . 73 LYS N . 18145 1 961 . 1 1 74 74 GLY H H 1 8.626 0.020 . 1 . . . . 74 GLY H . 18145 1 962 . 1 1 74 74 GLY HA2 H 1 3.764 0.020 . 2 . . . . 74 GLY HA2 . 18145 1 963 . 1 1 74 74 GLY HA3 H 1 4.031 0.020 . 2 . . . . 74 GLY HA3 . 18145 1 964 . 1 1 74 74 GLY C C 13 173.768 0.400 . 1 . . . . 74 GLY C . 18145 1 965 . 1 1 74 74 GLY CA C 13 45.322 0.400 . 1 . . . . 74 GLY CA . 18145 1 966 . 1 1 74 74 GLY N N 15 112.143 0.400 . 1 . . . . 74 GLY N . 18145 1 967 . 1 1 75 75 SER H H 1 8.489 0.020 . 1 . . . . 75 SER H . 18145 1 968 . 1 1 75 75 SER HA H 1 4.408 0.020 . 1 . . . . 75 SER HA . 18145 1 969 . 1 1 75 75 SER HB2 H 1 3.830 0.020 . 2 . . . . 75 SER HB2 . 18145 1 970 . 1 1 75 75 SER HB3 H 1 3.916 0.020 . 2 . . . . 75 SER HB3 . 18145 1 971 . 1 1 75 75 SER C C 13 174.858 0.400 . 1 . . . . 75 SER C . 18145 1 972 . 1 1 75 75 SER CA C 13 58.320 0.400 . 1 . . . . 75 SER CA . 18145 1 973 . 1 1 75 75 SER CB C 13 63.890 0.400 . 1 . . . . 75 SER CB . 18145 1 974 . 1 1 75 75 SER N N 15 115.151 0.400 . 1 . . . . 75 SER N . 18145 1 975 . 1 1 76 76 LEU H H 1 8.184 0.020 . 1 . . . . 76 LEU H . 18145 1 976 . 1 1 76 76 LEU HA H 1 4.349 0.020 . 1 . . . . 76 LEU HA . 18145 1 977 . 1 1 76 76 LEU HB2 H 1 1.648 0.020 . 2 . . . . 76 LEU HB2 . 18145 1 978 . 1 1 76 76 LEU HB3 H 1 1.574 0.020 . 2 . . . . 76 LEU HB3 . 18145 1 979 . 1 1 76 76 LEU HG H 1 1.630 0.020 . 1 . . . . 76 LEU HG . 18145 1 980 . 1 1 76 76 LEU HD11 H 1 0.915 0.020 . 2 . . . . 76 LEU HD11 . 18145 1 981 . 1 1 76 76 LEU HD12 H 1 0.915 0.020 . 2 . . . . 76 LEU HD12 . 18145 1 982 . 1 1 76 76 LEU HD13 H 1 0.915 0.020 . 2 . . . . 76 LEU HD13 . 18145 1 983 . 1 1 76 76 LEU HD21 H 1 0.857 0.020 . 2 . . . . 76 LEU HD21 . 18145 1 984 . 1 1 76 76 LEU HD22 H 1 0.857 0.020 . 2 . . . . 76 LEU HD22 . 18145 1 985 . 1 1 76 76 LEU HD23 H 1 0.857 0.020 . 2 . . . . 76 LEU HD23 . 18145 1 986 . 1 1 76 76 LEU C C 13 177.167 0.400 . 1 . . . . 76 LEU C . 18145 1 987 . 1 1 76 76 LEU CA C 13 55.212 0.400 . 1 . . . . 76 LEU CA . 18145 1 988 . 1 1 76 76 LEU CB C 13 42.053 0.400 . 1 . . . . 76 LEU CB . 18145 1 989 . 1 1 76 76 LEU CG C 13 27.046 0.400 . 1 . . . . 76 LEU CG . 18145 1 990 . 1 1 76 76 LEU CD1 C 13 24.911 0.400 . 1 . . . . 76 LEU CD1 . 18145 1 991 . 1 1 76 76 LEU CD2 C 13 23.395 0.400 . 1 . . . . 76 LEU CD2 . 18145 1 992 . 1 1 76 76 LEU N N 15 123.955 0.400 . 1 . . . . 76 LEU N . 18145 1 993 . 1 1 77 77 GLU H H 1 8.291 0.020 . 1 . . . . 77 GLU H . 18145 1 994 . 1 1 77 77 GLU HA H 1 4.162 0.020 . 1 . . . . 77 GLU HA . 18145 1 995 . 1 1 77 77 GLU HB2 H 1 1.905 0.020 . 2 . . . . 77 GLU HB2 . 18145 1 996 . 1 1 77 77 GLU HB3 H 1 1.859 0.020 . 2 . . . . 77 GLU HB3 . 18145 1 997 . 1 1 77 77 GLU HG2 H 1 2.131 0.020 . 2 . . . . 77 GLU HG2 . 18145 1 998 . 1 1 77 77 GLU HG3 H 1 2.201 0.020 . 2 . . . . 77 GLU HG3 . 18145 1 999 . 1 1 77 77 GLU C C 13 173.864 0.400 . 1 . . . . 77 GLU C . 18145 1 1000 . 1 1 77 77 GLU CA C 13 56.585 0.400 . 1 . . . . 77 GLU CA . 18145 1 1001 . 1 1 77 77 GLU CB C 13 29.902 0.400 . 1 . . . . 77 GLU CB . 18145 1 1002 . 1 1 77 77 GLU CG C 13 36.010 0.400 . 1 . . . . 77 GLU CG . 18145 1 1003 . 1 1 77 77 GLU N N 15 120.510 0.400 . 1 . . . . 77 GLU N . 18145 1 1004 . 1 1 78 78 HIS HA H 1 4.402 0.020 . 1 . . . . 78 HIS HA . 18145 1 1005 . 1 1 78 78 HIS HB2 H 1 3.157 0.020 . 2 . . . . 78 HIS HB2 . 18145 1 1006 . 1 1 78 78 HIS HB3 H 1 3.021 0.020 . 2 . . . . 78 HIS HB3 . 18145 1 1007 . 1 1 78 78 HIS HD2 H 1 7.080 0.020 . 1 . . . . 78 HIS HD2 . 18145 1 1008 . 1 1 78 78 HIS HE1 H 1 8.080 0.020 . 1 . . . . 78 HIS HE1 . 18145 1 1009 . 1 1 78 78 HIS CA C 13 57.311 0.400 . 1 . . . . 78 HIS CA . 18145 1 1010 . 1 1 78 78 HIS CB C 13 30.589 0.400 . 1 . . . . 78 HIS CB . 18145 1 1011 . 1 1 79 79 HIS H H 1 7.973 0.020 . 1 . . . . 79 HIS H . 18145 1 1012 . 1 1 79 79 HIS HA H 1 4.586 0.020 . 1 . . . . 79 HIS HA . 18145 1 1013 . 1 1 79 79 HIS HB2 H 1 3.122 0.020 . 2 . . . . 79 HIS HB2 . 18145 1 1014 . 1 1 79 79 HIS HB3 H 1 3.037 0.020 . 2 . . . . 79 HIS HB3 . 18145 1 1015 . 1 1 79 79 HIS CB C 13 30.589 0.400 . 1 . . . . 79 HIS CB . 18145 1 1016 . 1 1 79 79 HIS N N 15 125.705 0.400 . 1 . . . . 79 HIS N . 18145 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 18145 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 599.520 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details 'alignment media are Peg (1) and Phage (2),Magnitude 11.000, Rhombicity 0.067, ORI residue number 90' _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 9 '2D 1H-15N HSQC' . . . 18145 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 5 5 ARG H H 1 . . 1 1 5 5 ARG N N 15 . -1.553 . . 3.200 . . . . 5 ARG H . 5 ARG N 18145 1 2 DNH . 1 1 7 7 ILE H H 1 . . 1 1 7 7 ILE N N 15 . -6.917 . . 3.200 . . . . 7 ILE H . 7 ILE N 18145 1 3 DNH . 1 1 9 9 SER H H 1 . . 1 1 9 9 SER N N 15 . -8.970 . . 3.200 . . . . 9 SER H . 9 SER N 18145 1 4 DNH . 1 1 10 10 GLN H H 1 . . 1 1 10 10 GLN N N 15 . -9.212 . . 3.200 . . . . 10 GLN H . 10 GLN N 18145 1 5 DNH . 1 1 11 11 ASN H H 1 . . 1 1 11 11 ASN N N 15 . 5.870 . . 3.200 . . . . 11 ASN H . 11 ASN N 18145 1 6 DNH . 1 1 12 12 LYS H H 1 . . 1 1 12 12 LYS N N 15 . 18.451 . . 3.200 . . . . 12 LYS H . 12 LYS N 18145 1 7 DNH . 1 1 13 13 GLU H H 1 . . 1 1 13 13 GLU N N 15 . 16.661 . . 3.200 . . . . 13 GLU H . 13 GLU N 18145 1 8 DNH . 1 1 14 14 GLU H H 1 . . 1 1 14 14 GLU N N 15 . 16.225 . . 3.200 . . . . 14 GLU H . 14 GLU N 18145 1 9 DNH . 1 1 15 15 LEU H H 1 . . 1 1 15 15 LEU N N 15 . 20.847 . . 3.200 . . . . 15 LEU H . 15 LEU N 18145 1 10 DNH . 1 1 16 16 LEU H H 1 . . 1 1 16 16 LEU N N 15 . 18.367 . . 3.200 . . . . 16 LEU H . 16 LEU N 18145 1 11 DNH . 1 1 17 17 GLU H H 1 . . 1 1 17 17 GLU N N 15 . 18.858 . . 3.200 . . . . 17 GLU H . 17 GLU N 18145 1 12 DNH . 1 1 19 19 ALA H H 1 . . 1 1 19 19 ALA N N 15 . 20.957 . . 3.200 . . . . 19 ALA H . 19 ALA N 18145 1 13 DNH . 1 1 21 21 LYS H H 1 . . 1 1 21 21 LYS N N 15 . 19.425 . . 3.200 . . . . 21 LYS H . 21 LYS N 18145 1 14 DNH . 1 1 22 22 PHE H H 1 . . 1 1 22 22 PHE N N 15 . 20.158 . . 3.200 . . . . 22 PHE H . 22 PHE N 18145 1 15 DNH . 1 1 23 23 ILE H H 1 . . 1 1 23 23 ILE N N 15 . 19.559 . . 3.200 . . . . 23 ILE H . 23 ILE N 18145 1 16 DNH . 1 1 24 24 SER H H 1 . . 1 1 24 24 SER N N 15 . 18.200 . . 3.200 . . . . 24 SER H . 24 SER N 18145 1 17 DNH . 1 1 25 25 GLN H H 1 . . 1 1 25 25 GLN N N 15 . 15.131 . . 3.200 . . . . 25 GLN H . 25 GLN N 18145 1 18 DNH . 1 1 26 26 GLY H H 1 . . 1 1 26 26 GLY N N 15 . 9.497 . . 3.200 . . . . 26 GLY H . 26 GLY N 18145 1 19 DNH . 1 1 27 27 LEU H H 1 . . 1 1 27 27 LEU N N 15 . 2.146 . . 3.200 . . . . 27 LEU H . 27 LEU N 18145 1 20 DNH . 1 1 29 29 LEU H H 1 . . 1 1 29 29 LEU N N 15 . -9.031 . . 3.200 . . . . 29 LEU H . 29 LEU N 18145 1 21 DNH . 1 1 33 33 PHE H H 1 . . 1 1 33 33 PHE N N 15 . -8.054 . . 3.200 . . . . 33 PHE H . 33 PHE N 18145 1 22 DNH . 1 1 34 34 ASP H H 1 . . 1 1 34 34 ASP N N 15 . -9.019 . . 3.200 . . . . 34 ASP H . 34 ASP N 18145 1 23 DNH . 1 1 35 35 SER H H 1 . . 1 1 35 35 SER N N 15 . 2.291 . . 3.200 . . . . 35 SER H . 35 SER N 18145 1 24 DNH . 1 1 37 37 ASP H H 1 . . 1 1 37 37 ASP N N 15 . 2.056 . . 3.200 . . . . 37 ASP H . 37 ASP N 18145 1 25 DNH . 1 1 38 38 ASP H H 1 . . 1 1 38 38 ASP N N 15 . 12.161 . . 3.200 . . . . 38 ASP H . 38 ASP N 18145 1 26 DNH . 1 1 40 40 GLU H H 1 . . 1 1 40 40 GLU N N 15 . 7.925 . . 3.200 . . . . 40 GLU H . 40 GLU N 18145 1 27 DNH . 1 1 41 41 ILE H H 1 . . 1 1 41 41 ILE N N 15 . 13.926 . . 3.200 . . . . 41 ILE H . 41 ILE N 18145 1 28 DNH . 1 1 42 42 GLU H H 1 . . 1 1 42 42 GLU N N 15 . 20.530 . . 3.200 . . . . 42 GLU H . 42 GLU N 18145 1 29 DNH . 1 1 43 43 GLU H H 1 . . 1 1 43 43 GLU N N 15 . 14.179 . . 3.200 . . . . 43 GLU H . 43 GLU N 18145 1 30 DNH . 1 1 45 45 GLU H H 1 . . 1 1 45 45 GLU N N 15 . 17.847 . . 3.200 . . . . 45 GLU H . 45 GLU N 18145 1 31 DNH . 1 1 46 46 ARG H H 1 . . 1 1 46 46 ARG N N 15 . 20.503 . . 3.200 . . . . 46 ARG H . 46 ARG N 18145 1 32 DNH . 1 1 47 47 ASP H H 1 . . 1 1 47 47 ASP N N 15 . 15.118 . . 3.200 . . . . 47 ASP H . 47 ASP N 18145 1 33 DNH . 1 1 48 48 MET H H 1 . . 1 1 48 48 MET N N 15 . 12.281 . . 3.200 . . . . 48 MET H . 48 MET N 18145 1 34 DNH . 1 1 49 49 GLU H H 1 . . 1 1 49 49 GLU N N 15 . 20.405 . . 3.200 . . . . 49 GLU H . 49 GLU N 18145 1 35 DNH . 1 1 51 51 LEU H H 1 . . 1 1 51 51 LEU N N 15 . 10.874 . . 3.200 . . . . 51 LEU H . 51 LEU N 18145 1 36 DNH . 1 1 52 52 ALA H H 1 . . 1 1 52 52 ALA N N 15 . 13.990 . . 3.200 . . . . 52 ALA H . 52 ALA N 18145 1 37 DNH . 1 1 53 53 LYS H H 1 . . 1 1 53 53 LYS N N 15 . 20.913 . . 3.200 . . . . 53 LYS H . 53 LYS N 18145 1 38 DNH . 1 1 54 54 LYS H H 1 . . 1 1 54 54 LYS N N 15 . 15.454 . . 3.200 . . . . 54 LYS H . 54 LYS N 18145 1 39 DNH . 1 1 56 56 GLY H H 1 . . 1 1 56 56 GLY N N 15 . 15.159 . . 3.200 . . . . 56 GLY H . 56 GLY N 18145 1 40 DNH . 1 1 57 57 VAL H H 1 . . 1 1 57 57 VAL N N 15 . 10.553 . . 3.200 . . . . 57 VAL H . 57 VAL N 18145 1 41 DNH . 1 1 58 58 GLN H H 1 . . 1 1 58 58 GLN N N 15 . 6.123 . . 3.200 . . . . 58 GLN H . 58 GLN N 18145 1 42 DNH . 1 1 59 59 ILE H H 1 . . 1 1 59 59 ILE N N 15 . -6.589 . . 3.200 . . . . 59 ILE H . 59 ILE N 18145 1 43 DNH . 1 1 60 60 GLN H H 1 . . 1 1 60 60 GLN N N 15 . -8.589 . . 3.200 . . . . 60 GLN H . 60 GLN N 18145 1 44 DNH . 1 1 61 61 LYS H H 1 . . 1 1 61 61 LYS N N 15 . -7.807 . . 3.200 . . . . 61 LYS H . 61 LYS N 18145 1 45 DNH . 1 1 62 62 GLN H H 1 . . 1 1 62 62 GLN N N 15 . -8.899 . . 3.200 . . . . 62 GLN H . 62 GLN N 18145 1 46 DNH . 1 1 63 63 TRP H H 1 . . 1 1 63 63 TRP N N 15 . -6.912 . . 3.200 . . . . 63 TRP H . 63 TRP N 18145 1 47 DNH . 1 1 64 64 GLN H H 1 . . 1 1 64 64 GLN N N 15 . -4.922 . . 3.200 . . . . 64 GLN H . 64 GLN N 18145 1 48 DNH . 1 1 66 66 ASN H H 1 . . 1 1 66 66 ASN N N 15 . -0.948 . . 3.200 . . . . 66 ASN H . 66 ASN N 18145 1 49 DNH . 1 1 67 67 LYS H H 1 . . 1 1 67 67 LYS N N 15 . -2.097 . . 3.200 . . . . 67 LYS H . 67 LYS N 18145 1 50 DNH . 1 1 68 68 LEU H H 1 . . 1 1 68 68 LEU N N 15 . 2.011 . . 3.200 . . . . 68 LEU H . 68 LEU N 18145 1 51 DNH . 1 1 70 70 ILE H H 1 . . 1 1 70 70 ILE N N 15 . -7.589 . . 3.200 . . . . 70 ILE H . 70 ILE N 18145 1 52 DNH . 1 1 71 71 ARG H H 1 . . 1 1 71 71 ARG N N 15 . -10.208 . . 3.200 . . . . 71 ARG H . 71 ARG N 18145 1 53 DNH . 1 1 72 72 LEU H H 1 . . 1 1 72 72 LEU N N 15 . -8.218 . . 3.200 . . . . 72 LEU H . 72 LEU N 18145 1 54 DNH . 1 1 73 73 LYS H H 1 . . 1 1 73 73 LYS N N 15 . -5.993 . . 3.200 . . . . 73 LYS H . 73 LYS N 18145 1 55 DNH . 1 1 74 74 GLY H H 1 . . 1 1 74 74 GLY N N 15 . -1.958 . . 3.200 . . . . 74 GLY H . 74 GLY N 18145 1 56 DNH . 1 1 75 75 SER H H 1 . . 1 1 75 75 SER N N 15 . -0.600 . . 3.200 . . . . 75 SER H . 75 SER N 18145 1 57 DNH . 1 1 76 76 LEU H H 1 . . 1 1 76 76 LEU N N 15 . 2.361 . . 3.200 . . . . 76 LEU H . 76 LEU N 18145 1 58 DNH . 1 1 78 78 HIS H H 1 . . 1 1 78 78 HIS N N 15 . -1.193 . . 3.200 . . . . 78 HIS H . 78 HIS N 18145 1 stop_ save_ save_RDC_list_2 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_2 _RDC_list.Entry_ID 18145 _RDC_list.ID 2 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 599.520 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details 'alignment media are Peg (1) and Phage (2),Magnitude -14.651, Rhombicity 0.479, ORI residue number 96' _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 9 '2D 1H-15N HSQC' . . . 18145 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 5 5 ARG H H 1 . . 1 1 5 5 ARG N N 15 . 5.450 . . 4.500 . . . . 5 ARG H . 5 ARG N 18145 2 2 DNH . 1 1 6 6 THR H H 1 . . 1 1 6 6 THR N N 15 . -7.388 . . 4.500 . . . . 6 THR H . 6 THR N 18145 2 3 DNH . 1 1 7 7 ILE H H 1 . . 1 1 7 7 ILE N N 15 . 4.468 . . 4.500 . . . . 7 ILE H . 7 ILE N 18145 2 4 DNH . 1 1 8 8 THR H H 1 . . 1 1 8 8 THR N N 15 . -3.570 . . 4.500 . . . . 8 THR H . 8 THR N 18145 2 5 DNH . 1 1 9 9 SER H H 1 . . 1 1 9 9 SER N N 15 . 6.031 . . 4.500 . . . . 9 SER H . 9 SER N 18145 2 6 DNH . 1 1 10 10 GLN H H 1 . . 1 1 10 10 GLN N N 15 . 4.059 . . 4.500 . . . . 10 GLN H . 10 GLN N 18145 2 7 DNH . 1 1 11 11 ASN H H 1 . . 1 1 11 11 ASN N N 15 . -10.698 . . 4.500 . . . . 11 ASN H . 11 ASN N 18145 2 8 DNH . 1 1 12 12 LYS H H 1 . . 1 1 12 12 LYS N N 15 . 7.277 . . 4.500 . . . . 12 LYS H . 12 LYS N 18145 2 9 DNH . 1 1 13 13 GLU H H 1 . . 1 1 13 13 GLU N N 15 . 19.426 . . 4.500 . . . . 13 GLU H . 13 GLU N 18145 2 10 DNH . 1 1 14 14 GLU H H 1 . . 1 1 14 14 GLU N N 15 . 23.432 . . 4.500 . . . . 14 GLU H . 14 GLU N 18145 2 11 DNH . 1 1 15 15 LEU H H 1 . . 1 1 15 15 LEU N N 15 . 16.206 . . 4.500 . . . . 15 LEU H . 15 LEU N 18145 2 12 DNH . 1 1 16 16 LEU H H 1 . . 1 1 16 16 LEU N N 15 . 11.460 . . 4.500 . . . . 16 LEU H . 16 LEU N 18145 2 13 DNH . 1 1 17 17 GLU H H 1 . . 1 1 17 17 GLU N N 15 . 22.970 . . 4.500 . . . . 17 GLU H . 17 GLU N 18145 2 14 DNH . 1 1 18 18 ILE H H 1 . . 1 1 18 18 ILE N N 15 . 23.811 . . 4.500 . . . . 18 ILE H . 18 ILE N 18145 2 15 DNH . 1 1 19 19 ALA H H 1 . . 1 1 19 19 ALA N N 15 . 12.581 . . 4.500 . . . . 19 ALA H . 19 ALA N 18145 2 16 DNH . 1 1 21 21 LYS H H 1 . . 1 1 21 21 LYS N N 15 . 26.237 . . 4.500 . . . . 21 LYS H . 21 LYS N 18145 2 17 DNH . 1 1 22 22 PHE H H 1 . . 1 1 22 22 PHE N N 15 . 18.478 . . 4.500 . . . . 22 PHE H . 22 PHE N 18145 2 18 DNH . 1 1 23 23 ILE H H 1 . . 1 1 23 23 ILE N N 15 . 7.517 . . 4.500 . . . . 23 ILE H . 23 ILE N 18145 2 19 DNH . 1 1 24 24 SER H H 1 . . 1 1 24 24 SER N N 15 . 19.860 . . 4.500 . . . . 24 SER H . 24 SER N 18145 2 20 DNH . 1 1 25 25 GLN H H 1 . . 1 1 25 25 GLN N N 15 . 22.188 . . 4.500 . . . . 25 GLN H . 25 GLN N 18145 2 21 DNH . 1 1 26 26 GLY H H 1 . . 1 1 26 26 GLY N N 15 . -16.813 . . 4.500 . . . . 26 GLY H . 26 GLY N 18145 2 22 DNH . 1 1 27 27 LEU H H 1 . . 1 1 27 27 LEU N N 15 . -17.543 . . 4.500 . . . . 27 LEU H . 27 LEU N 18145 2 23 DNH . 1 1 29 29 LEU H H 1 . . 1 1 29 29 LEU N N 15 . -1.195 . . 4.500 . . . . 29 LEU H . 29 LEU N 18145 2 24 DNH . 1 1 33 33 PHE H H 1 . . 1 1 33 33 PHE N N 15 . 6.655 . . 4.500 . . . . 33 PHE H . 33 PHE N 18145 2 25 DNH . 1 1 34 34 ASP H H 1 . . 1 1 34 34 ASP N N 15 . 6.593 . . 4.500 . . . . 34 ASP H . 34 ASP N 18145 2 26 DNH . 1 1 35 35 SER H H 1 . . 1 1 35 35 SER N N 15 . 4.487 . . 4.500 . . . . 35 SER H . 35 SER N 18145 2 27 DNH . 1 1 37 37 ASP H H 1 . . 1 1 37 37 ASP N N 15 . 10.518 . . 4.500 . . . . 37 ASP H . 37 ASP N 18145 2 28 DNH . 1 1 38 38 ASP H H 1 . . 1 1 38 38 ASP N N 15 . 22.924 . . 4.500 . . . . 38 ASP H . 38 ASP N 18145 2 29 DNH . 1 1 40 40 GLU H H 1 . . 1 1 40 40 GLU N N 15 . 19.272 . . 4.500 . . . . 40 GLU H . 40 GLU N 18145 2 30 DNH . 1 1 42 42 GLU H H 1 . . 1 1 42 42 GLU N N 15 . 21.467 . . 4.500 . . . . 42 GLU H . 42 GLU N 18145 2 31 DNH . 1 1 43 43 GLU H H 1 . . 1 1 43 43 GLU N N 15 . 25.038 . . 4.500 . . . . 43 GLU H . 43 GLU N 18145 2 32 DNH . 1 1 44 44 PHE H H 1 . . 1 1 44 44 PHE N N 15 . 19.036 . . 4.500 . . . . 44 PHE H . 44 PHE N 18145 2 33 DNH . 1 1 45 45 GLU H H 1 . . 1 1 45 45 GLU N N 15 . 24.153 . . 4.500 . . . . 45 GLU H . 45 GLU N 18145 2 34 DNH . 1 1 46 46 ARG H H 1 . . 1 1 46 46 ARG N N 15 . 24.379 . . 4.500 . . . . 46 ARG H . 46 ARG N 18145 2 35 DNH . 1 1 47 47 ASP H H 1 . . 1 1 47 47 ASP N N 15 . 27.028 . . 4.500 . . . . 47 ASP H . 47 ASP N 18145 2 36 DNH . 1 1 48 48 MET H H 1 . . 1 1 48 48 MET N N 15 . 24.340 . . 4.500 . . . . 48 MET H . 48 MET N 18145 2 37 DNH . 1 1 49 49 GLU H H 1 . . 1 1 49 49 GLU N N 15 . 23.455 . . 4.500 . . . . 49 GLU H . 49 GLU N 18145 2 38 DNH . 1 1 51 51 LEU H H 1 . . 1 1 51 51 LEU N N 15 . 22.331 . . 4.500 . . . . 51 LEU H . 51 LEU N 18145 2 39 DNH . 1 1 52 52 ALA H H 1 . . 1 1 52 52 ALA N N 15 . 24.714 . . 4.500 . . . . 52 ALA H . 52 ALA N 18145 2 40 DNH . 1 1 53 53 LYS H H 1 . . 1 1 53 53 LYS N N 15 . 24.242 . . 4.500 . . . . 53 LYS H . 53 LYS N 18145 2 41 DNH . 1 1 54 54 LYS H H 1 . . 1 1 54 54 LYS N N 15 . 25.946 . . 4.500 . . . . 54 LYS H . 54 LYS N 18145 2 42 DNH . 1 1 56 56 GLY H H 1 . . 1 1 56 56 GLY N N 15 . 4.541 . . 4.500 . . . . 56 GLY H . 56 GLY N 18145 2 43 DNH . 1 1 57 57 VAL H H 1 . . 1 1 57 57 VAL N N 15 . -5.356 . . 4.500 . . . . 57 VAL H . 57 VAL N 18145 2 44 DNH . 1 1 58 58 GLN H H 1 . . 1 1 58 58 GLN N N 15 . -7.761 . . 4.500 . . . . 58 GLN H . 58 GLN N 18145 2 45 DNH . 1 1 60 60 GLN H H 1 . . 1 1 60 60 GLN N N 15 . 5.389 . . 4.500 . . . . 60 GLN H . 60 GLN N 18145 2 46 DNH . 1 1 62 62 GLN H H 1 . . 1 1 62 62 GLN N N 15 . 2.604 . . 4.500 . . . . 62 GLN H . 62 GLN N 18145 2 47 DNH . 1 1 63 63 TRP H H 1 . . 1 1 63 63 TRP N N 15 . 3.951 . . 4.500 . . . . 63 TRP H . 63 TRP N 18145 2 48 DNH . 1 1 64 64 GLN H H 1 . . 1 1 64 64 GLN N N 15 . -13.158 . . 4.500 . . . . 64 GLN H . 64 GLN N 18145 2 49 DNH . 1 1 67 67 LYS H H 1 . . 1 1 67 67 LYS N N 15 . -20.533 . . 4.500 . . . . 67 LYS H . 67 LYS N 18145 2 50 DNH . 1 1 68 68 LEU H H 1 . . 1 1 68 68 LEU N N 15 . -6.987 . . 4.500 . . . . 68 LEU H . 68 LEU N 18145 2 51 DNH . 1 1 70 70 ILE H H 1 . . 1 1 70 70 ILE N N 15 . 7.166 . . 4.500 . . . . 70 ILE H . 70 ILE N 18145 2 52 DNH . 1 1 71 71 ARG H H 1 . . 1 1 71 71 ARG N N 15 . 3.784 . . 4.500 . . . . 71 ARG H . 71 ARG N 18145 2 53 DNH . 1 1 72 72 LEU H H 1 . . 1 1 72 72 LEU N N 15 . -1.422 . . 4.500 . . . . 72 LEU H . 72 LEU N 18145 2 54 DNH . 1 1 73 73 LYS H H 1 . . 1 1 73 73 LYS N N 15 . -11.654 . . 4.500 . . . . 73 LYS H . 73 LYS N 18145 2 55 DNH . 1 1 74 74 GLY H H 1 . . 1 1 74 74 GLY N N 15 . -2.824 . . 4.500 . . . . 74 GLY H . 74 GLY N 18145 2 56 DNH . 1 1 75 75 SER H H 1 . . 1 1 75 75 SER N N 15 . 2.533 . . 4.500 . . . . 75 SER H . 75 SER N 18145 2 57 DNH . 1 1 76 76 LEU H H 1 . . 1 1 76 76 LEU N N 15 . 3.590 . . 4.500 . . . . 76 LEU H . 76 LEU N 18145 2 58 DNH . 1 1 78 78 HIS H H 1 . . 1 1 78 78 HIS N N 15 . -1.177 . . 4.500 . . . . 78 HIS H . 78 HIS N 18145 2 stop_ save_